BEGIN IONS TITLE=CCMSLIB00013933782 PEPMASS=330.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaperol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CCCN1CCN(CC1)C1=CC=CC=N1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C19H24FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10,18,24H,3-4,11-15H2 INCHIAUX=LVXYAFNPMXCRJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933782 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933782 SCANS=1 52.9174 6437.399902 52.918098 6723.089844 52.9188 8852.5 52.919498 16769.410156 121.075897 2090465.125 147.091599 280683.125 149.076202 69310.070312 149.107193 812231.4375 164.117905 5983.779785 176.117996 3245.449951 192.118195 283542.375 312.187286 1074082.125 330.197693 3478446.5 331.202087 3529.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013933783 PEPMASS=330.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaperol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CCCN1CCN(CC1)C1=CC=CC=N1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C19H24FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10,18,24H,3-4,11-15H2 INCHIAUX=LVXYAFNPMXCRJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933783 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933783 SCANS=2 52.917301 8444.360352 78.034302 16467.220703 95.060402 37291.371094 96.044403 9764.30957 109.044998 35809.191406 119.0606 30015.560547 120.746498 8664.620117 121.076103 10076508.0 121.406998 8693.790039 122.0793 8852.389648 123.060501 26676.869141 145.076401 8993.330078 147.091797 1274369.75 149.076294 959921.4375 149.107407 1266965.0 161.095001 67300.210938 164.118301 22463.830078 165.071106 29477.740234 176.118301 50782.160156 190.102798 18726.279297 192.1185 838617.3125 218.134201 69575.1875 269.144989 11168.580078 312.1875 334426.8125 330.197998 104891.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013933784 PEPMASS=330.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaperol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CCCN1CCN(CC1)C1=CC=CC=N1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C19H24FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10,18,24H,3-4,11-15H2 INCHIAUX=LVXYAFNPMXCRJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933784 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933784 SCANS=3 78.033897 45414.671875 94.065002 77544.773438 95.060204 49476.03125 96.044296 151045.875 109.0448 377137.71875 119.060402 118061.421875 121.075996 10404097.0 123.060303 89292.273438 129.069901 97392.039062 132.068207 39386.71875 134.052597 32938.359375 145.076202 36856.0 147.061005 67987.367188 147.091797 1675513.0 149.076202 2460874.0 149.107193 544064.125 161.094894 74376.703125 165.070999 21074.009766 176.118301 24345.400391 192.1185 298531.03125 218.134293 19526.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013933785 PEPMASS=330.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaperol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CCCN1CCN(CC1)C1=CC=CC=N1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C19H24FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10,18,24H,3-4,11-15H2 INCHIAUX=LVXYAFNPMXCRJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933785 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933785 SCANS=4 51.0229 21618.699219 68.0494 16467.740234 78.033699 187834.59375 80.049301 47739.269531 82.065002 21510.349609 94.065002 307661.09375 95.060303 88205.421875 96.044296 844431.6875 103.0541 43000.839844 104.0494 66933.34375 105.044601 37839.929688 106.065002 19913.970703 107.060402 38036.230469 109.0448 1569262.25 118.065002 23515.820312 119.060402 297616.0 120.068298 34672.140625 121.075996 8114630.0 123.060204 66717.679688 128.062103 34947.699219 129.069901 285507.6875 130.065094 27127.380859 131.060394 41441.769531 132.068207 168530.5625 133.044998 23331.199219 134.052597 167737.1875 135.091599 19876.660156 145.076294 54677.289062 147.060699 188367.9375 147.091797 1371462.5 149.076202 2240439.75 149.107101 257011.21875 161.095001 29673.759766 192.118607 28639.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013933786 PEPMASS=330.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaperol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CCCN1CCN(CC1)C1=CC=CC=N1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C19H24FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10,18,24H,3-4,11-15H2 INCHIAUX=LVXYAFNPMXCRJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933786 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933786 SCANS=5 51.022701 73366.882812 78.0336 508737.34375 80.049202 98680.859375 94.064903 519416.375 95.060204 146193.296875 96.044197 2055212.0 103.054001 80538.007812 104.049301 131533.390625 105.044601 44428.269531 107.060204 64360.578125 109.044601 3066858.25 119.060204 421216.9375 121.044601 88462.90625 121.075897 5119117.0 128.061905 120624.09375 129.069794 348076.78125 131.060196 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530186.0625 95.060303 163601.6875 96.044296 2991513.75 104.0494 152805.453125 109.0448 3999844.0 119.060402 427241.84375 121.075996 2759258.75 128.062103 211951.234375 129.069901 240119.03125 131.060394 151403.796875 132.068207 190830.796875 133.044907 149591.359375 134.052597 434267.21875 147.060593 159275.578125 147.091797 276562.09375 149.076202 281551.75 END IONS BEGIN IONS TITLE=CCMSLIB00013933788 PEPMASS=330.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Azaperol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CCCN1CCN(CC1)C1=CC=CC=N1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C19H24FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10,18,24H,3-4,11-15H2 INCHIAUX=LVXYAFNPMXCRJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933788 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933788 SCANS=7 51.0229 195381.234375 78.033798 818702.875 83.029099 273563.40625 94.065201 286270.46875 95.060501 105204.242188 96.044403 1540050.875 109.044899 2487237.25 119.0606 300794.03125 121.076202 5716879.0 128.062302 155247.21875 129.070099 182230.28125 131.060593 108302.40625 132.068497 123922.59375 133.045105 234741.15625 134.052902 238739.25 147.061005 139602.859375 147.091995 959804.25 149.076508 1444140.625 149.107498 239376.015625 192.118896 131025.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013933789 PEPMASS=299.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carazolol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1 INCHI=InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 INCHIAUX=BQXQGZPYHWWCEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933789 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933789 SCANS=8 98.096298 121718.117188 116.106796 1714151.0 184.075607 70424.71875 196.075607 109892.09375 222.091293 327581.90625 299.175415 4869598.0 END IONS BEGIN IONS TITLE=CCMSLIB00013933790 PEPMASS=299.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carazolol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1 INCHI=InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 INCHIAUX=BQXQGZPYHWWCEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933790 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933790 SCANS=9 43.054401 15322.759766 56.0494 268404.28125 58.064999 126440.226562 72.080597 551248.5 74.059898 655147.0625 86.096298 34796.46875 98.096298 691807.875 100.112 14165.30957 116.106903 6045643.5 168.080795 78924.242188 180.080902 17650.179688 184.075699 584950.6875 194.096497 242404.5 196.075699 447206.15625 210.091507 31461.089844 222.091507 1068218.75 226.122696 20397.169922 257.128601 37050.960938 299.175598 380426.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013933791 PEPMASS=299.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carazolol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1 INCHI=InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 INCHIAUX=BQXQGZPYHWWCEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933791 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933791 SCANS=10 56.0494 858600.125 58.065102 202436.296875 72.080704 678417.375 74.059898 1171046.625 98.096397 498238.59375 100.112 52452.480469 116.107002 3374566.0 130.065094 39019.539062 154.065201 29281.080078 156.080795 127337.71875 168.080795 166151.328125 180.080902 52279.308594 184.075699 772266.0625 194.096497 879959.0625 196.075699 306503.3125 204.080902 41820.988281 210.0914 36014.460938 222.0914 449962.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013933792 PEPMASS=299.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carazolol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1 INCHI=InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 INCHIAUX=BQXQGZPYHWWCEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933792 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933792 SCANS=11 41.038502 53704.46875 43.054199 38928.03125 44.0494 26775.619141 56.0494 1191583.875 58.065102 218789.015625 72.080704 451247.375 74.059898 1017568.4375 98.096397 167226.5625 100.112099 68997.578125 116.107002 1072447.25 129.070007 129674.40625 130.065201 57819.730469 154.065201 73626.84375 156.080902 375890.21875 166.065308 98381.148438 167.072906 142549.65625 167.086304 49918.011719 168.080902 329072.5625 179.073196 32150.080078 180.080994 60382.878906 182.096603 28672.400391 183.0681 46614.949219 184.075897 613608.5 192.080994 38209.148438 193.088806 135417.734375 194.096603 865520.5625 196.075897 99634.46875 204.080994 58756.148438 207.068207 34448.609375 222.091599 68983.726562 END IONS BEGIN IONS TITLE=CCMSLIB00013933793 PEPMASS=299.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carazolol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1 INCHI=InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 INCHIAUX=BQXQGZPYHWWCEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933793 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933793 SCANS=12 41.038502 89152.273438 43.0541 52230.421875 44.0494 32911.550781 56.049301 1084260.625 58.064999 209875.15625 72.080597 222800.703125 74.059898 603061.6875 98.096298 41882.578125 100.112 44337.128906 116.106903 251111.9375 128.061996 48512.011719 129.069901 383459.65625 130.065094 49369.730469 139.054199 105206.65625 141.069901 43931.949219 152.061996 54676.769531 154.065094 121097.78125 155.072998 45525.75 156.080704 349012.125 165.069794 42274.421875 166.065094 203582.59375 167.072906 432763.1875 167.085999 38495.78125 168.080795 269279.53125 179.072998 71557.84375 180.080902 53590.980469 183.067902 61660.820312 184.075699 347306.9375 192.080795 89231.078125 193.088593 259710.375 194.096405 379995.59375 204.080795 46911.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013933794 PEPMASS=299.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carazolol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1 INCHI=InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 INCHIAUX=BQXQGZPYHWWCEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933794 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933794 SCANS=13 41.038399 103467.023438 43.0541 54156.378906 56.049301 798039.6875 58.064899 186614.390625 72.080597 90917.1875 74.059799 285004.875 115.0541 61152.890625 116.106796 46416.160156 128.061905 153589.875 129.069794 452250.78125 130.065002 39267.28125 139.054092 336117.5625 140.049393 58698.121094 141.069794 62869.730469 152.061905 104003.992188 154.065002 177908.953125 155.072998 68267.78125 156.080704 160477.015625 165.069794 68163.75 166.065002 222241.296875 167.072906 669084.25 168.080704 131112.9375 179.072998 77091.992188 183.067795 66785.757812 184.075607 161441.265625 191.072998 49640.039062 192.080795 146266.484375 193.088593 240180.375 194.096405 99806.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013933795 PEPMASS=299.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Carazolol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1 INCHI=InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 INCHIAUX=BQXQGZPYHWWCEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933795 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933795 SCANS=14 56.049301 640094.0 58.064999 154515.6875 72.080597 277028.6875 74.059898 578464.9375 98.096298 159633.3125 115.054199 65577.976562 116.106903 1098848.125 128.061996 155732.515625 129.069794 190751.40625 139.054199 325110.03125 140.049393 97535.726562 152.061996 64619.488281 154.065094 176566.90625 156.080704 205602.5625 165.070007 66181.0 166.065094 220593.828125 167.072906 404866.21875 168.080795 210141.5 180.080795 53011.910156 183.067902 55646.820312 184.075699 559046.0625 191.072998 75893.789062 192.080795 101767.789062 193.088593 167360.234375 194.096405 668729.25 196.075699 156099.390625 204.080902 57221.238281 222.0914 227672.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013933796 PEPMASS=376.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloperidol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 INCHIAUX=LNEPOXFFQSENCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933796 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933796 SCANS=15 123.0242 45244.398438 165.070999 1495853.25 358.136902 276294.375 376.1474 2587015.5 END IONS BEGIN IONS TITLE=CCMSLIB00013933797 PEPMASS=376.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloperidol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 INCHIAUX=LNEPOXFFQSENCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933797 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933797 SCANS=16 52.916698 4053.27002 52.917599 5229.850098 52.918499 3350.76001 52.9189 1474.73999 52.919701 9073.889648 52.9203 3272.570068 55.286098 1082.859985 55.82 1058.719971 56.0494 10428.30957 75.023003 1802.119995 90.206497 1087.23999 95.029602 19064.759766 105.7295 1062.420044 109.0448 9615.870117 123.024002 933072.75 147.060196 9475.950195 154.662796 2760.469971 154.676102 2668.169922 163.055603 35627.78125 164.064194 1133.660034 164.547699 9320.849609 165.070999 9843262.0 165.596893 9371.580078 166.074295 26003.130859 194.073303 124855.039062 194.097595 143254.71875 194.117493 1235.300049 196.088196 8886.269531 206.097702 52599.78125 355.125 1120.52002 358.136993 244352.65625 376.147491 258939.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013933798 PEPMASS=376.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloperidol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 INCHIAUX=LNEPOXFFQSENCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933798 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933798 SCANS=17 56.049198 22425.519531 95.029297 49969.089844 109.044701 62294.398438 113.039597 24165.169922 123.023903 6544783.5 135.060394 43087.0 147.060394 36446.910156 163.055496 85990.0 165.070999 8340811.5 166.074402 23962.339844 194.073395 41140.238281 194.097504 28897.619141 196.088501 17067.220703 206.097794 88047.601562 358.138214 36827.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013933799 PEPMASS=376.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloperidol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 INCHIAUX=LNEPOXFFQSENCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933799 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933799 SCANS=18 52.917999 14746.070312 56.049301 13443.459961 75.022903 19294.890625 93.033401 17294.300781 95.028999 155304.3125 109.044701 90375.710938 113.039597 203471.515625 123.024002 12470495.0 124.027298 20923.400391 125.015503 14301.410156 135.060394 64442.628906 137.015503 12855.5 147.060303 25523.560547 163.055603 46490.410156 165.071106 2868693.5 206.074707 12551.360352 206.097794 48397.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013933800 PEPMASS=376.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloperidol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 INCHIAUX=LNEPOXFFQSENCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933800 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933800 SCANS=19 52.917 10803.830078 52.919701 14055.80957 75.022797 66949.171875 82.065002 10075.589844 93.033302 75704.429688 95.028999 490074.78125 97.044701 12840.139648 109.044701 97869.421875 111.044098 10983.660156 113.039597 809779.4375 115.054199 26388.410156 122.689003 9631.519531 123.024002 12465032.0 123.033997 873563.8125 123.361099 9476.870117 124.027298 20049.109375 125.015099 23178.449219 129.070007 12832.990234 135.060501 35447.039062 137.015305 12745.610352 147.060104 11247.889648 163.055496 17863.859375 165.071106 584587.6875 206.097702 9984.610352 END IONS BEGIN IONS TITLE=CCMSLIB00013933801 PEPMASS=376.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloperidol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 INCHIAUX=LNEPOXFFQSENCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933801 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933801 SCANS=20 42.033798 7206.589844 52.9184 11321.139648 52.919102 7429.470215 53.002102 9268.860352 65.038399 14255.009766 74.014999 21257.759766 75.022697 213945.265625 93.033302 185816.984375 95.0289 1162666.75 97.044601 15772.830078 102.046097 8700.910156 109.044701 98789.9375 111.043999 30377.240234 113.039597 2044122.0 115.0541 35438.539062 122.689499 7327.419922 123.024101 9708974.0 123.0345 1877738.875 123.360703 7494.580078 124.027298 12602.990234 125.015198 24038.5 129.070007 16002.419922 133.0448 7965.669922 135.060303 15044.549805 137.015503 12225.469727 146.052704 11595.110352 165.070999 95639.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013933802 PEPMASS=376.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Haloperidol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 INCHIAUX=LNEPOXFFQSENCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933802 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933802 SCANS=21 74.0149 53367.25 75.022697 398607.5 93.033302 120112.898438 95.0289 1099386.25 109.044701 91398.398438 113.039597 1681810.125 115.0541 25364.0 123.024101 8534677.0 123.034401 1360569.25 135.060501 29866.609375 147.671204 27100.650391 147.703003 28001.830078 163.055603 49737.738281 165.071106 4143033.25 194.073395 24794.740234 206.097794 58879.230469 358.138397 120898.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013933803 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Xylazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1NC1=NCCCS1 INCHI=InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) INCHIAUX=BPICBUSOMSTKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933803 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933803 SCANS=22 41.037201 4554.930176 41.039001 6776.779785 52.917 3317.709961 52.917999 10368.040039 52.9188 6141.049805 52.919399 7736.560059 58.064899 31593.039062 71.990799 5000.370117 90.036903 295967.90625 100.0214 2589.850098 120.081001 9033.959961 147.091507 25035.320312 164.052902 19851.900391 205.078003 3566.25 220.302094 20463.210938 221.110794 21702402.0 221.9245 19418.490234 222.060196 2462.560059 222.113693 160290.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013933804 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Xylazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1NC1=NCCCS1 INCHI=InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) INCHIAUX=BPICBUSOMSTKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933804 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933804 SCANS=23 58.064999 508959.6875 71.990196 109315.898438 73.010597 76212.210938 75.026199 129118.859375 90.037102 4313358.0 100.0215 189171.59375 102.037102 61583.488281 120.080803 142549.875 121.0886 78353.140625 132.080795 79732.46875 147.091705 623488.8125 164.052902 661084.9375 221.110794 9729836.0 222.113693 65090.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013933805 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Xylazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1NC1=NCCCS1 INCHI=InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) INCHIAUX=BPICBUSOMSTKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933805 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933805 SCANS=24 41.038502 222729.3125 46.9949 111248.59375 58.064999 586984.5 62.005798 218739.875 67.041603 167426.046875 71.990196 781681.125 73.010597 394035.1875 75.026199 280434.0 90.037102 5693545.5 100.0215 419685.21875 102.037201 122189.789062 105.069901 235312.875 120.080803 368975.125 121.0886 533877.1875 130.065201 143477.046875 132.080795 131367.640625 134.096497 112079.242188 147.091705 1130278.0 164.052902 2082956.0 221.110794 1823056.0 END IONS BEGIN IONS TITLE=CCMSLIB00013933806 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Xylazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1NC1=NCCCS1 INCHI=InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) INCHIAUX=BPICBUSOMSTKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933806 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933806 SCANS=25 41.038399 303521.15625 44.979099 192366.703125 46.994801 195473.140625 58.064899 272111.59375 62.0056 434488.34375 67.041397 179401.53125 71.989998 1485773.25 73.010399 612003.125 75.026001 172451.40625 79.054001 196609.359375 90.037003 2975620.5 100.021301 201734.765625 103.054001 364153.4375 105.069702 1042480.4375 106.065002 337549.1875 120.080597 598232.125 121.088501 723041.1875 130.065094 273739.0 131.072906 285130.625 132.0681 196591.3125 137.041901 131969.609375 147.091705 553902.125 164.052902 1665213.375 221.110992 116863.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013933807 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Xylazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1NC1=NCCCS1 INCHI=InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) INCHIAUX=BPICBUSOMSTKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933807 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933807 SCANS=26 41.038399 265250.53125 44.979198 326239.34375 46.994801 213651.53125 58.064899 111325.6875 62.005699 495079.0 67.041397 124980.398438 71.989998 1720424.625 73.010399 498431.0625 75.0261 58856.070312 77.0383 257615.9375 79.054001 646750.5 90.037003 1162728.5 91.054001 139070.8125 93.069702 71918.023438 95.048897 371111.125 103.0541 758770.8125 105.069702 1399963.0 106.065002 721121.875 117.057198 69140.796875 118.065002 73320.921875 120.080704 706072.1875 121.088501 398787.8125 130.065094 287637.25 131.072906 257870.375 132.0681 181532.828125 137.041901 105642.742188 147.091705 139778.953125 149.029404 95432.109375 164.052902 652006.625 END IONS BEGIN IONS TITLE=CCMSLIB00013933808 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Xylazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1NC1=NCCCS1 INCHI=InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) INCHIAUX=BPICBUSOMSTKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933808 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933808 SCANS=27 41.038399 213442.390625 44.979099 426155.40625 46.994801 207879.3125 51.022701 103781.34375 62.0056 428935.84375 67.041397 91634.953125 71.989998 1678551.625 73.010399 303749.4375 77.0383 648398.5625 79.054001 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USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933809 SCANS=28 44.979198 376463.78125 46.9949 176101.09375 50.014999 50599.820312 51.0228 375382.34375 58.064999 149935.359375 62.005699 314095.4375 65.038399 73035.34375 67.041496 110316.726562 71.990097 1386186.25 73.010498 339624.9375 75.026199 86104.6875 77.038399 726752.75 78.046303 48362.179688 79.0541 436693.1875 90.037102 1650316.75 91.0541 157316.296875 93.069801 39780.75 95.049004 695127.4375 100.0214 116938.453125 102.037102 46535.488281 103.0541 497875.71875 104.0494 43575.929688 105.044601 83472.546875 105.069801 604164.625 106.065002 441414.375 117.057297 53690.199219 118.065102 53528.261719 120.080704 438376.15625 121.088501 322606.8125 130.065094 224928.203125 131.072906 135623.890625 132.068207 105925.523438 132.080704 50703.351562 134.096405 46475.890625 137.041901 50728.488281 147.091705 333810.90625 149.029404 52426.671875 164.052902 907794.5625 221.110901 196660.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013933810 PEPMASS=328.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaperone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)C(=O)CCCN1CCN(CC1)C1=CC=CC=N1 INCHI=InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 INCHIAUX=XTKDAFGWCDAMPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933810 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933810 SCANS=29 52.917301 7199.740234 52.918098 8866.629883 52.918701 16072.780273 52.919102 4648.430176 52.919701 7931.560059 77.997597 2455.570068 101.796898 2543.870117 115.379402 2489.540039 121.075996 1729773.5 123.015503 2832.47998 123.024399 62326.140625 147.091705 470191.59375 147.104996 3209.48999 149.107193 44302.808594 164.118301 73588.25 165.070999 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1455.439941 96.044098 5173.259766 109.045097 2193.179932 119.060204 7207.0 120.747101 4418.100098 121.075897 5617470.0 121.405899 4977.890137 122.079201 1790.910034 123.024002 1062510.875 123.033401 4393.850098 147.091705 912256.8125 149.107407 155599.0625 164.118393 98389.5625 164.548401 6807.240234 165.070999 7071146.0 165.596695 6612.47998 166.0746 8465.530273 190.103104 4923.149902 208.113403 57726.449219 234.129898 2674.209961 310.1716 7830.720215 328.182404 207266.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013933812 PEPMASS=328.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaperone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)C(=O)CCCN1CCN(CC1)C1=CC=CC=N1 INCHI=InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 INCHIAUX=XTKDAFGWCDAMPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933812 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933812 SCANS=31 52.919102 12946.509766 78.033798 21600.310547 94.064903 42165.289062 95.029099 40989.878906 96.044197 75563.351562 109.044601 20177.050781 113.039597 18853.330078 119.060204 33438.328125 121.075897 5007732.0 123.023903 5538289.5 132.068207 15808.040039 147.091705 733885.1875 149.1073 126297.929688 164.118301 17352.669922 165.071106 4689919.0 END IONS BEGIN IONS TITLE=CCMSLIB00013933813 PEPMASS=328.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaperone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)C(=O)CCCN1CCN(CC1)C1=CC=CC=N1 INCHI=InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 INCHIAUX=XTKDAFGWCDAMPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933813 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933813 SCANS=32 78.0336 92257.796875 94.064903 147828.265625 95.028999 164999.859375 95.060204 33128.921875 96.044197 403744.78125 104.049301 31964.589844 109.044701 39247.679688 113.039497 182090.328125 119.060303 96411.929688 121.075897 3901705.5 123.023903 9227007.0 123.033699 169928.296875 132.0681 65714.78125 147.091705 523624.125 149.1073 80181.078125 165.070999 1481475.5 END IONS BEGIN IONS TITLE=CCMSLIB00013933814 PEPMASS=328.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaperone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)C(=O)CCCN1CCN(CC1)C1=CC=CC=N1 INCHI=InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 INCHIAUX=XTKDAFGWCDAMPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933814 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933814 SCANS=33 51.0228 34418.53125 75.022797 61100.871094 78.0336 241440.640625 80.049301 40248.519531 93.033302 68471.859375 94.065002 252917.359375 95.028999 555898.6875 95.060204 61808.429688 96.044197 971773.0 104.049301 61725.519531 105.0448 15630.490234 107.060204 15951.790039 109.044701 49087.53125 113.039597 808766.125 119.060204 148661.765625 121.075996 2490098.0 123.024002 8943925.0 123.034203 818040.8125 131.060196 34999.078125 132.068207 91816.960938 147.091599 257272.390625 149.107407 28383.640625 165.070999 294137.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013933815 PEPMASS=328.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaperone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)C(=O)CCCN1CCN(CC1)C1=CC=CC=N1 INCHI=InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 INCHIAUX=XTKDAFGWCDAMPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933815 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933815 SCANS=34 51.022701 87722.429688 75.022697 215437.015625 78.0336 479631.375 80.049202 54478.070312 93.033302 149030.328125 94.065002 263835.0625 95.028999 1246354.5 95.060204 70957.296875 96.044197 1458027.625 104.049301 72600.101562 109.044701 55197.898438 111.043999 26544.970703 113.039597 1899641.75 119.060204 155751.515625 121.075897 1339914.125 123.024002 6310459.5 123.034698 1638258.75 131.060196 58491.011719 132.0681 70127.03125 147.091599 96338.507812 165.071106 41601.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013933816 PEPMASS=328.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Azaperone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)C(=O)CCCN1CCN(CC1)C1=CC=CC=N1 INCHI=InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 INCHIAUX=XTKDAFGWCDAMPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933816 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933816 SCANS=35 51.022701 95535.203125 75.022697 517623.40625 78.0336 407467.34375 93.033203 100639.460938 94.064903 145200.671875 95.0289 1003688.9375 96.044197 739750.625 113.039597 1409306.75 119.060303 108836.25 121.075897 2807705.0 123.024002 6203686.0 123.0345 1158985.875 147.091705 407888.25 165.071106 2062881.5 END IONS BEGIN IONS TITLE=CCMSLIB00013933817 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpromazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933817 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933817 SCANS=36 52.9174 19718.779297 52.918201 11436.25 52.919201 22811.800781 52.9202 15191.259766 58.064899 515911.96875 86.0961 4908091.5 154.663803 7882.140137 239.076294 45770.851562 246.013596 54251.28125 274.044891 58907.671875 319.102905 5059510.5 320.513702 5811.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013933818 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpromazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933818 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933818 SCANS=37 42.033699 43553.871094 58.064899 3176449.25 58.068199 34464.871094 86.0961 10325013.0 239.076401 147462.71875 246.014008 238355.75 274.045288 69920.507812 319.103302 213348.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013933819 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpromazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933819 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933819 SCANS=38 42.033699 89196.898438 43.041599 17536.820312 44.0494 23469.630859 56.049301 26042.720703 58.064999 5372335.5 58.068199 35331.859375 71.0728 29376.179688 86.096298 6700538.0 117.069901 20709.359375 211.045303 47264.730469 214.042099 183500.1875 233.006393 48758.949219 239.076797 167828.5625 241.065598 17734.130859 246.014297 275735.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013933820 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpromazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933820 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933820 SCANS=39 42.0336 139293.984375 58.0648 6339356.5 58.068199 194875.546875 58.069901 105626.851562 86.0961 3521006.25 211.044998 158282.34375 214.041702 438497.1875 239.076508 95388.070312 246.014008 119623.75 END IONS BEGIN IONS TITLE=CCMSLIB00013933821 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpromazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933821 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933821 SCANS=40 42.0336 203596.953125 58.0648 6549100.0 58.068199 210373.6875 58.069901 146852.515625 71.072601 89716.28125 86.0961 1623753.625 198.037094 88070.648438 211.044998 185073.609375 213.034103 90727.3125 214.041794 531704.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013933822 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpromazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933822 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933822 SCANS=41 42.0336 274095.5625 43.041401 55927.859375 44.049198 45450.359375 56.049198 97898.492188 58.064899 6242813.0 58.068199 105782.710938 58.069901 76361.453125 71.072701 97607.171875 86.0961 674278.9375 151.054092 44623.128906 152.061905 58006.558594 154.064896 55125.238281 166.065002 37829.378906 167.0728 141781.453125 177.057205 40804.28125 178.065002 116698.570312 179.072906 124168.609375 198.037094 69310.132812 201.033997 43173.628906 204.080795 42274.039062 210.037201 86617.070312 211.044998 97984.0 213.033997 69501.953125 214.041794 443209.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013933823 PEPMASS=319.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chlorpromazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933823 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933823 SCANS=42 58.064899 4863239.0 86.096199 2661351.0 152.061905 189587.984375 178.065002 123827.148438 179.072906 126555.65625 211.044998 169649.0625 214.041702 584807.4375 239.076294 167521.203125 246.013901 275277.5 END IONS BEGIN IONS TITLE=CCMSLIB00013933824 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metaproterenol; Orciprenaline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=LMOINURANNBYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933824 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933824 SCANS=43 43.0527 7378.419922 43.054798 11124.910156 52.917301 4217.390137 52.918098 4412.75 52.9189 8671.610352 52.919701 4509.870117 72.080704 129976.71875 107.049301 19143.75 109.064796 6501.759766 110.060097 6224.02002 123.044899 1193.51001 125.0597 127868.351562 135.044296 11664.889648 137.059601 5772.5 141.054504 848.109985 152.070602 2139303.25 153.074097 5416.97998 177.091003 89764.1875 193.452698 3740.030029 194.117599 7767155.0 194.786499 4259.149902 195.120804 44999.109375 212.128204 2530726.75 213.130997 11519.30957 END IONS BEGIN IONS TITLE=CCMSLIB00013933825 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metaproterenol; Orciprenaline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=LMOINURANNBYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933825 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933825 SCANS=44 41.038601 44633.730469 43.054199 41272.558594 72.080704 197769.796875 107.049103 639946.375 109.064796 153954.796875 110.059998 175449.1875 125.0597 2373163.0 134.060104 54597.351562 135.044098 290042.75 152.070694 6668142.0 177.091003 91550.109375 194.117599 1620058.125 END IONS BEGIN IONS TITLE=CCMSLIB00013933826 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metaproterenol; Orciprenaline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=LMOINURANNBYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933826 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933826 SCANS=45 41.038399 117817.8125 43.054001 87714.039062 68.996902 117290.03125 72.080498 134663.265625 79.054001 228578.15625 84.080597 144107.4375 107.049004 3146701.75 109.064697 223960.1875 110.036102 92040.453125 110.059898 378260.53125 125.059601 3951079.0 134.060104 142942.203125 135.044006 355212.75 152.070694 1860684.875 END IONS BEGIN IONS TITLE=CCMSLIB00013933827 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metaproterenol; Orciprenaline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=LMOINURANNBYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933827 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933827 SCANS=46 41.038399 155457.828125 42.0336 18822.300781 43.0177 23154.640625 43.054001 89078.070312 51.0228 6975.47998 52.918301 8556.759766 52.9193 6213.569824 53.038399 11077.219727 55.0177 21218.980469 57.069698 23081.919922 65.038399 26239.599609 67.041397 17125.070312 67.054001 46676.089844 68.049202 26710.390625 68.996803 306575.65625 69.069702 8826.849609 70.028503 24306.070312 72.080498 56635.960938 77.0383 294027.375 79.054001 690601.75 80.049202 15405.030273 81.033203 29422.609375 81.069603 42003.691406 82.064796 104658.398438 84.080498 159446.078125 89.0383 13096.980469 91.054001 60434.390625 92.049202 12502.429688 94.0411 18119.949219 95.048897 405836.5625 96.044197 6868.689941 96.080498 10485.570312 97.064499 66547.882812 105.044601 43860.269531 106.065002 84610.210938 107.048897 4220344.5 108.044197 18825.660156 108.0522 11638.730469 109.028099 19606.460938 109.051903 13502.25 109.064598 80701.9375 110.036003 390369.34375 110.059799 269029.28125 111.043999 6412.47998 116.049301 26538.330078 117.057098 9162.860352 123.0438 67279.0 124.0755 11394.879883 125.059502 1741962.375 133.0522 9357.639648 134.059906 100445.898438 135.0439 98798.09375 135.055099 17127.699219 152.070496 162421.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013933828 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 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82.0411 21846.269531 82.064903 76301.34375 84.080597 76997.757812 89.038399 45937.101562 91.054001 50760.550781 92.049301 18870.140625 94.041199 28827.140625 95.048897 1179683.0 97.064598 34741.300781 105.044601 135125.6875 106.065002 50238.101562 107.049004 2934334.5 109.052101 15313.759766 109.064697 14980.089844 110.036102 694139.625 110.059799 131420.9375 116.0494 27198.939453 117.057198 19498.609375 123.0439 79946.828125 125.059601 399902.0 133.052094 16317.549805 134.059998 41287.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013933829 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metaproterenol; Orciprenaline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=LMOINURANNBYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933829 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933829 SCANS=48 41.038399 180868.28125 42.0336 33762.050781 43.017601 48678.371094 43.054001 56795.890625 51.022701 147666.96875 53.0383 63300.199219 55.017601 115160.3125 65.0383 90840.132812 67.041397 59921.460938 67.053902 56902.46875 68.996803 414137.46875 77.0383 1107693.0 79.054001 542960.25 80.049202 33352.601562 81.033203 87347.570312 82.041 83033.289062 82.064796 32996.070312 89.0383 77329.289062 95.048897 1665311.5 105.044502 187471.3125 107.048897 1290848.0 110.036003 703874.9375 110.059799 47972.621094 123.0438 56132.011719 125.059502 56203.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013933830 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metaproterenol; Orciprenaline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=LMOINURANNBYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933830 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933830 SCANS=49 41.038399 130967.671875 51.022701 267465.875 55.017601 64254.101562 68.996902 307689.625 77.0383 519819.59375 79.054001 395789.15625 81.033302 64564.0 84.080597 72509.390625 95.048897 842598.8125 105.044601 100581.359375 107.049004 2134561.5 110.036102 379048.03125 110.059898 148876.359375 125.059601 1055160.0 135.044006 71409.5625 152.070602 171981.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013933831 PEPMASS=291.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Procaterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@H](NC(C)C)[C@@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2 INCHI=InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1 INCHIAUX=FKNXQNWAXFXVNW-WBMJQRKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933831 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933831 SCANS=50 52.917 2155.199951 52.917599 4667.169922 52.918201 5944.850098 52.9189 5706.189941 52.919399 3441.070068 52.919899 2942.580078 58.064899 3127.110107 60.080601 5186.509766 70.064903 456.839996 88.0755 3392.350098 100.111801 22478.240234 130.111603 232.449997 130.122406 55332.339844 154.663101 606.159973 154.678894 452.420013 162.054794 4306.220215 174.054901 2747.169922 176.070404 3673.139893 192.065399 2124.669922 214.086304 1409.079956 216.101807 13952.519531 231.112701 49781.96875 232.096695 43799.28125 244.121002 1997.089966 273.126099 440.609985 273.159698 701648.9375 273.191986 355.059998 291.17041 92108.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013933832 PEPMASS=291.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Procaterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@H](NC(C)C)[C@@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2 INCHI=InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1 INCHIAUX=FKNXQNWAXFXVNW-WBMJQRKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933832 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933832 SCANS=51 41.038502 481.100006 43.054199 570.869995 52.916801 2060.5 52.917599 4160.620117 52.918201 3502.070068 52.918999 2782.050049 52.919601 1854.800049 52.920101 1632.619995 52.9207 476.160004 53.038502 1722.050049 56.0494 1879.530029 57.033298 2759.27002 58.064999 5573.549805 60.080601 10303.129883 70.060997 359.700012 70.064903 57243.03125 71.049004 1256.27002 88.0755 19989.669922 100.111801 35055.050781 112.112 3605.75 130.122498 24601.789062 154.663193 530.559998 154.676697 222.380005 158.059998 3226.370117 160.039703 348.829987 162.054794 136251.375 174.054901 52042.148438 176.070496 68821.226562 186.091003 2359.290039 188.070801 1487.23999 189.065994 977.219971 192.065598 1442.319946 196.076401 878.719971 199.062607 773.539978 202.073395 10129.490234 204.102005 4371.879883 213.102203 3772.919922 214.086197 49917.671875 214.109604 376.589996 216.102005 12336.959961 229.096603 834.409973 230.105499 485.959991 231.086594 301.940002 231.112793 428380.9375 231.1371 685.280029 232.096802 27168.259766 232.121399 437.029999 244.120697 41992.550781 273.126312 331.190002 273.159912 227485.484375 273.1922 336.459991 END IONS BEGIN IONS TITLE=CCMSLIB00013933833 PEPMASS=291.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Procaterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@H](NC(C)C)[C@@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2 INCHI=InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1 INCHIAUX=FKNXQNWAXFXVNW-WBMJQRKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933833 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933833 SCANS=52 53.038399 15865.179688 70.064903 120524.15625 88.0755 15674.05957 100.1119 22182.009766 158.059998 31201.900391 162.054794 267930.8125 174.054901 129819.492188 176.070496 114194.859375 186.091293 18326.939453 188.070496 11708.849609 196.075607 15062.669922 199.062698 20612.380859 202.073593 93870.53125 213.102203 10641.519531 214.086304 77434.710938 229.097198 28265.080078 231.112793 161187.53125 244.120697 42104.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013933834 PEPMASS=291.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Procaterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@H](NC(C)C)[C@@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2 INCHI=InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1 INCHIAUX=FKNXQNWAXFXVNW-WBMJQRKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933834 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933834 SCANS=53 41.038399 8586.410156 52.9184 10823.900391 52.919399 6189.279785 53.038399 22593.009766 56.049198 9698.480469 57.033298 8011.660156 58.064899 13347.070312 70.064903 61808.03125 100.111801 6827.02002 103.053902 8172.589844 130.064896 28066.529297 144.044098 6208.640137 146.059906 9481.5 158.059906 54782.171875 161.046906 11759.280273 162.054794 177828.59375 168.080597 15306.55957 174.054794 161330.953125 175.062607 22835.419922 176.070496 91474.640625 186.054703 10034.219727 186.091095 9762.599609 188.070602 22596.480469 189.065598 5902.040039 196.075607 21451.769531 199.062698 36825.390625 201.065704 36418.230469 202.073593 104223.953125 212.070602 29141.929688 214.086304 15668.849609 229.097107 26963.320312 231.112701 7504.970215 END IONS BEGIN IONS TITLE=CCMSLIB00013933835 PEPMASS=291.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Procaterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@H](NC(C)C)[C@@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2 INCHI=InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1 INCHIAUX=FKNXQNWAXFXVNW-WBMJQRKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933835 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933835 SCANS=54 41.038399 12625.55957 52.9174 5662.27002 52.918098 5425.290039 52.9188 6473.330078 52.919601 5966.080078 53.038399 22871.019531 56.049301 9713.030273 58.064899 11386.469727 70.064903 21708.0 103.054001 56280.21875 115.054001 8532.120117 116.049301 34783.628906 118.065002 7374.580078 128.049393 11557.179688 129.033401 9894.900391 130.065002 83178.078125 131.048996 6272.149902 133.052094 8454.639648 141.069702 11420.620117 144.044296 25172.630859 146.059906 43882.300781 147.067902 5735.660156 155.060394 5078.640137 156.044296 5921.589844 157.052094 8063.439941 158.059998 51686.328125 161.046997 14438.580078 162.054794 99666.226562 166.065094 6581.180176 167.072998 14489.639648 168.080597 10830.339844 170.059906 10653.870117 171.067703 7850.0 173.070999 9464.009766 174.054794 152567.09375 175.062607 33381.558594 176.070496 40211.75 183.055298 7059.540039 186.054901 11980.540039 188.070602 17880.160156 196.075699 5431.509766 198.054794 5334.600098 199.062805 18227.150391 201.065796 43106.429688 202.073593 39978.550781 212.070602 16452.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013933836 PEPMASS=291.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Procaterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@H](NC(C)C)[C@@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2 INCHI=InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1 INCHIAUX=FKNXQNWAXFXVNW-WBMJQRKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933836 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933836 SCANS=55 41.038399 13091.049805 52.9175 7580.580078 52.9184 9205.299805 52.919498 7181.22998 53.038399 20230.900391 56.049198 6021.669922 58.064899 7104.350098 70.064796 4483.209961 77.0383 5792.830078 89.0383 11963.379883 91.054001 24439.310547 95.048897 10978.790039 101.038399 4858.25 102.046204 10301.80957 103.054001 107976.570312 104.049202 12241.299805 105.056999 5016.410156 115.054001 33531.859375 116.049202 72577.507812 117.057098 11266.120117 118.064903 21101.779297 128.049301 35354.421875 128.061493 5498.0 129.033295 21495.970703 129.057098 20231.550781 130.064896 101889.023438 131.048904 8327.870117 133.052094 20580.509766 134.059906 5404.430176 140.049393 14811.589844 141.069702 9548.700195 142.065094 4674.279785 143.0728 5232.220215 144.044296 23686.220703 145.075897 7614.600098 146.059906 76224.09375 153.057205 12362.55957 155.060303 22633.019531 156.044205 14079.620117 157.052094 11066.089844 158.059906 28793.919922 161.046906 7430.740234 162.054901 36272.0 166.065002 14075.860352 167.072998 14508.30957 170.059998 19570.429688 173.070908 11897.030273 174.054901 102825.15625 175.062607 17514.169922 176.070694 6354.830078 183.055206 9723.929688 186.054794 8007.049805 188.070694 7031.819824 198.054993 6115.029785 201.065903 23841.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013933837 PEPMASS=291.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Procaterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@H](NC(C)C)[C@@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2 INCHI=InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1 INCHIAUX=FKNXQNWAXFXVNW-WBMJQRKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933837 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933837 SCANS=56 53.038399 14045.129883 58.064899 6228.370117 70.064903 46371.578125 77.0383 26428.929688 89.0383 25969.339844 91.054001 29242.320312 95.048897 23217.300781 101.0383 7736.129883 102.046204 18199.140625 103.054001 53948.671875 104.049301 15028.009766 115.054001 29077.169922 116.049301 33263.421875 117.057098 16021.099609 118.064903 13879.44043 128.049301 30702.580078 129.033295 6800.169922 129.057098 7697.129883 130.064896 55227.441406 133.052002 6976.899902 140.049301 13193.120117 144.044205 11122.959961 146.059906 45493.800781 147.667694 13138.480469 147.673203 7771.160156 147.677399 13833.660156 147.696198 19328.199219 147.7034 13663.889648 147.708298 9219.44043 155.060196 12813.25 158.059906 40963.109375 161.046906 8582.919922 162.054794 161364.59375 167.072906 6876.919922 168.080704 6676.399902 170.059906 10305.080078 174.054901 148037.515625 175.062698 20131.970703 176.070496 74195.867188 186.054794 8605.570312 186.091293 9909.44043 188.070496 16892.390625 196.075607 13170.969727 199.062805 25614.609375 201.065796 36795.160156 202.0737 84165.84375 212.070602 17781.949219 214.086304 40194.761719 229.097198 30012.400391 231.112793 76552.773438 244.120804 24750.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013933838 PEPMASS=263.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenproperol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3 INCHIAUX=JXUDZCJTCKCTQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933838 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933838 SCANS=57 43.054699 667.119995 52.917301 758.330017 52.917702 8405.370117 52.918098 480.950012 52.918598 5846.169922 52.919201 4293.160156 52.919998 3411.969971 131.060104 7426.879883 132.067993 33524.300781 154.662292 978.190002 154.677002 538.140015 167.036804 16427.740234 168.044907 11517.089844 188.002594 22926.060547 202.992996 550.0 203.013504 357154.0 245.060593 2242349.5 263.071198 38947.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013933839 PEPMASS=263.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenproperol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3 INCHIAUX=JXUDZCJTCKCTQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933839 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933839 SCANS=58 41.038502 5527.629883 43.0541 3620.969971 52.916199 497.859985 52.916698 387.980011 52.917198 2914.189941 52.9179 2071.830078 52.9184 2479.600098 52.9193 4111.950195 52.919998 1345.589966 52.920601 398.619995 128.052307 399.519989 131.049606 1192.75 131.060196 209619.515625 131.070908 860.280029 132.067993 735750.0 140.026306 5484.470215 151.018295 10146.75 153.033997 1896.619995 154.677597 639.179993 167.020996 1226.579956 167.036896 290192.65625 168.028397 1375.47998 168.044693 338210.21875 173.987701 1716.420044 185.987 46091.179688 188.002701 62390.5 193.065506 1692.280029 202.005798 6296.529785 203.013596 1274297.25 209.083893 649.099976 245.060593 418569.90625 245.088898 2166.0 END IONS BEGIN IONS TITLE=CCMSLIB00013933840 PEPMASS=263.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenproperol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3 INCHIAUX=JXUDZCJTCKCTQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933840 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933840 SCANS=59 41.038399 30739.449219 43.0541 22910.349609 131.060196 382328.0625 132.067993 1645772.5 140.026001 51317.980469 151.018204 91302.429688 153.033905 23771.939453 167.036896 411101.03125 168.044693 1062679.0 185.987106 58721.988281 188.002701 19650.289062 203.013596 319220.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013933841 PEPMASS=263.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenproperol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3 INCHIAUX=JXUDZCJTCKCTQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933841 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933841 SCANS=60 41.0383 38987.898438 43.054001 24319.699219 104.049202 64580.980469 105.057098 18649.5 131.060196 315058.40625 132.067993 1609335.375 133.075806 106846.039062 140.026001 205579.484375 141.033798 23281.960938 151.018204 150918.375 152.026001 24567.330078 153.033905 28671.070312 167.036896 336420.46875 168.044693 996634.3125 173.987 15067.360352 185.987106 12213.799805 203.013596 20794.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013933842 PEPMASS=263.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenproperol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3 INCHIAUX=JXUDZCJTCKCTQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933842 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933842 SCANS=61 41.038399 39876.800781 43.054001 18598.720703 52.917301 3613.75 52.917999 6997.669922 52.9189 8389.969727 52.919498 3741.899902 52.9203 2437.02002 77.0383 5717.560059 78.046204 728.869995 79.041496 1199.790039 80.049202 5497.129883 89.0383 579.080017 91.054199 459.549988 92.049202 807.630005 95.048798 11508.790039 96.044197 1199.209961 104.042198 2129.26001 104.049202 189385.96875 105.0448 852.380005 105.056999 96811.453125 106.064903 71370.117188 113.014999 13672.5 115.041199 702.190002 116.0494 7868.370117 117.057098 18286.050781 118.064499 797.73999 122.999298 1240.51001 124.007401 1354.079956 127.018204 4181.0 131.048996 1668.75 131.060196 298815.90625 131.070694 778.47998 132.067993 1279132.0 133.075806 189895.578125 134.059799 16713.070312 138.010101 418.019989 140.014404 791.039978 140.026001 458894.71875 140.038193 2884.530029 141.033798 36213.519531 150.009903 1328.890015 151.018204 154157.875 152.026001 35344.128906 153.021103 25343.480469 153.033905 16915.150391 160.979294 12390.719727 166.029099 1113.920044 167.020493 510.519989 167.036896 228637.8125 167.051697 762.22998 168.028503 1213.819946 168.044693 431924.46875 168.060104 476.76001 173.987 25544.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013933843 PEPMASS=263.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenproperol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3 INCHIAUX=JXUDZCJTCKCTQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933843 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933843 SCANS=62 41.038399 38044.191406 77.0383 31472.460938 80.049202 26593.650391 89.038399 19322.910156 95.048897 44734.761719 104.049202 354652.9375 105.057098 193919.8125 106.064903 155436.734375 113.014999 25149.669922 116.049301 35993.199219 117.057098 52235.238281 131.060196 329970.65625 132.067993 849490.25 133.075806 144241.0625 134.059906 37825.398438 140.026001 597224.1875 141.033905 22578.339844 151.018204 121317.726562 152.026093 22975.919922 153.021194 34542.75 160.979202 18721.289062 167.036896 116232.25 168.0448 103976.492188 173.987106 25460.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013933844 PEPMASS=263.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Clenproperol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3 INCHIAUX=JXUDZCJTCKCTQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933844 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933844 SCANS=63 77.0383 80044.710938 78.046204 26126.310547 89.0383 46973.078125 95.048897 61556.328125 104.049202 304602.78125 105.056999 96179.9375 106.064903 77306.03125 117.057098 36334.238281 131.060196 332366.25 132.067993 1156097.75 133.075806 92089.796875 140.026001 341654.84375 151.018204 120650.203125 167.036896 250056.4375 168.0448 610970.375 203.013794 68450.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013933845 PEPMASS=345.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formoterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C[C@H](C)NC[C@@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1 INCHI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1 INCHIAUX=BPZSYCZIITTYBL-ORAYPTAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933845 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933845 SCANS=64 52.9174 6865.430176 52.918701 11166.419922 52.919201 4514.899902 52.9198 6000.620117 121.064697 39421.539062 149.0961 562205.25 179.081406 4559.25 327.171204 114332.257812 345.181396 80700.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013933846 PEPMASS=345.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formoterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C[C@H](C)NC[C@@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1 INCHI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1 INCHIAUX=BPZSYCZIITTYBL-ORAYPTAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933846 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933846 SCANS=65 52.917599 7925.470215 52.920101 5579.339844 91.054199 5069.029785 121.064697 459255.375 134.060104 7313.080078 136.076202 5629.069824 149.0961 1339271.125 179.081497 12623.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013933847 PEPMASS=345.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formoterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C[C@H](C)NC[C@@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1 INCHI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1 INCHIAUX=BPZSYCZIITTYBL-ORAYPTAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933847 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933847 SCANS=66 52.9179 8764.030273 52.9193 8886.009766 91.053902 37638.578125 93.069603 21070.919922 109.064598 19512.630859 121.064598 1238464.375 134.059906 29982.429688 149.095993 517070.0 END IONS BEGIN IONS TITLE=CCMSLIB00013933848 PEPMASS=345.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formoterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C[C@H](C)NC[C@@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1 INCHI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1 INCHIAUX=BPZSYCZIITTYBL-ORAYPTAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933848 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933848 SCANS=67 52.917301 13214.219727 52.9198 12267.330078 91.0541 140262.640625 93.069702 37129.871094 95.049004 11614.040039 109.064697 47344.46875 121.064697 1362861.875 134.059998 21226.160156 134.072296 12493.849609 149.0961 98259.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013933849 PEPMASS=345.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formoterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C[C@H](C)NC[C@@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1 INCHI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1 INCHIAUX=BPZSYCZIITTYBL-ORAYPTAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933849 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933849 SCANS=68 52.919498 13374.870117 77.0382 26807.349609 91.053902 274260.0 93.069504 29945.830078 95.048798 40045.351562 106.064796 16860.189453 108.056801 14969.969727 109.064499 55821.199219 115.0541 12563.469727 121.064499 1149886.0 134.072403 20855.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013933850 PEPMASS=345.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formoterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C[C@H](C)NC[C@@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1 INCHI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1 INCHIAUX=BPZSYCZIITTYBL-ORAYPTAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933850 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933850 SCANS=69 65.0383 25625.390625 77.0382 52252.160156 78.046097 50456.21875 91.053802 396915.53125 95.048798 85228.3125 109.0644 29750.029297 121.0644 779714.3125 134.072098 24287.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013933851 PEPMASS=345.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Formoterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C[C@H](C)NC[C@@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1 INCHI=InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1 INCHIAUX=BPZSYCZIITTYBL-ORAYPTAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933851 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933851 SCANS=70 65.038399 29754.820312 77.038399 42941.789062 78.046204 64400.289062 91.054001 235358.234375 93.069702 21818.410156 95.049004 44713.71875 109.064697 33619.78125 121.064697 930019.9375 149.0961 201892.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013933852 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indacaterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1 INCHIAUX=QZZUEBNBZAPZLX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933852 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933852 SCANS=71 52.917 5100.640137 52.918201 12891.349609 52.918598 6700.220215 154.677094 4310.839844 173.132599 17362.130859 375.207611 85553.679688 393.219391 9498.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013933853 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indacaterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1 INCHIAUX=QZZUEBNBZAPZLX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933853 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933853 SCANS=72 117.069702 7522.470215 145.100998 78275.78125 154.676697 7418.25 173.132202 286002.375 188.070496 57840.011719 188.143204 30381.099609 203.081299 47403.628906 375.207794 27657.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013933854 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indacaterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1 INCHIAUX=QZZUEBNBZAPZLX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933854 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933854 SCANS=73 52.9174 8980.450195 52.919498 11156.570312 117.069801 109937.40625 145.101196 341118.875 173.132599 224715.3125 186.055496 11886.629883 188.070908 59920.371094 203.081604 41757.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013933855 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indacaterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1 INCHIAUX=QZZUEBNBZAPZLX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933855 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933855 SCANS=74 52.917 8653.5 52.919399 22966.689453 115.0541 11259.360352 117.069504 334479.53125 129.069702 18839.789062 144.092804 26068.919922 145.100906 269968.0 154.677094 6629.859863 158.059494 16113.169922 159.104294 8300.549805 173.132202 39230.339844 186.055099 13430.139648 188.070602 35786.488281 203.080902 10777.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013933856 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indacaterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1 INCHIAUX=QZZUEBNBZAPZLX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933856 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933856 SCANS=75 91.053802 28690.710938 115.053802 47080.179688 116.0616 24575.199219 117.069397 427322.1875 129.069397 66428.492188 130.064896 14612.230469 144.093002 23329.380859 145.1008 107547.65625 158.059402 23486.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013933857 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indacaterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1 INCHIAUX=QZZUEBNBZAPZLX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933857 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933857 SCANS=76 52.917702 22570.080078 52.919899 6854.379883 91.053802 46948.839844 103.054001 8305.509766 105.069298 16183.320312 115.053902 91069.53125 116.061798 42809.160156 117.069504 321328.15625 128.061493 11785.849609 129.069504 101623.601562 130.064804 25147.949219 130.076797 8532.240234 143.085403 10239.269531 144.092697 7996.540039 145.1008 30087.009766 158.059601 10868.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013933858 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Indacaterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1 INCHIAUX=QZZUEBNBZAPZLX-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933858 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933858 SCANS=77 91.053902 39359.609375 105.069702 7277.529785 115.053902 77773.539062 116.061699 33376.101562 117.069504 226236.671875 128.061905 20274.640625 129.069504 61607.488281 144.093307 15267.80957 145.100906 175976.84375 147.670593 16539.380859 147.680298 19547.669922 147.701096 17696.939453 147.707199 10381.05957 158.059906 9972.929688 173.132202 112677.570312 186.054993 10490.849609 188.070297 41028.601562 203.081207 28966.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013933859 PEPMASS=220.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimaterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(N)C(=C1)C#N INCHI=InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 INCHIAUX=BUXRLJCGHZZYNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933859 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933859 SCANS=78 43.052898 2564.439941 43.054699 8824.980469 52.917198 4044.159912 52.918301 11117.919922 52.919701 5730.950195 58.064999 2094.570068 131.049805 1748.050049 131.060699 7330.040039 143.060394 78706.953125 145.076004 71417.726562 160.086899 2507554.25 161.070999 59790.410156 161.089096 7717.819824 201.425797 3289.929932 202.133804 7199690.5 202.845596 3689.209961 203.136902 46095.269531 220.144302 46622.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013933860 PEPMASS=220.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimaterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(N)C(=C1)C#N INCHI=InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 INCHIAUX=BUXRLJCGHZZYNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933860 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933860 SCANS=79 116.0494 112535.15625 133.076004 74924.132812 143.060303 1734849.25 145.076004 103770.726562 160.086899 5794708.0 161.070908 1012402.1875 202.133804 763962.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013933861 PEPMASS=220.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimaterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(N)C(=C1)C#N INCHI=InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 INCHIAUX=BUXRLJCGHZZYNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933861 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933861 SCANS=80 41.038399 103449.78125 43.054001 76536.078125 52.917801 3311.25 52.9188 15322.610352 89.038399 15110.089844 93.056999 2534.73999 106.064903 54907.460938 116.049301 1095308.75 118.052299 43573.941406 118.065002 15461.990234 119.060204 22252.449219 128.0495 11091.629883 131.060196 238796.8125 132.0681 7777.72998 133.075897 220637.34375 134.059906 203357.65625 134.071106 1501.839966 142.052505 58407.820312 142.638901 3321.350098 143.060303 4525075.0 143.4841 2086.649902 144.053894 3081.0 144.065506 16747.679688 145.075897 35957.011719 159.079102 38195.621094 160.086899 1420850.5 161.070908 1097065.625 202.133896 11327.360352 END IONS BEGIN IONS TITLE=CCMSLIB00013933862 PEPMASS=220.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimaterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(N)C(=C1)C#N INCHI=InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 INCHIAUX=BUXRLJCGHZZYNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933862 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933862 SCANS=81 41.0383 124699.9375 43.054001 78143.382812 89.0383 195157.984375 106.064903 155816.03125 116.049202 2799279.0 118.052299 157625.8125 131.060196 616191.8125 133.075806 156127.296875 134.059906 601586.4375 142.052399 252031.21875 143.060196 2990488.25 159.078995 48447.648438 160.086807 123701.46875 161.070801 260778.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013933863 PEPMASS=220.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimaterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(N)C(=C1)C#N INCHI=InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 INCHIAUX=BUXRLJCGHZZYNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933863 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933863 SCANS=82 41.038399 124752.0 89.0383 951192.0625 104.049202 116644.921875 106.064903 159246.796875 116.049301 3141897.5 118.052299 267006.90625 131.060196 758761.1875 134.059906 543262.875 142.052399 418480.625 143.060196 896437.75 END IONS BEGIN IONS TITLE=CCMSLIB00013933864 PEPMASS=220.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimaterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(N)C(=C1)C#N INCHI=InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 INCHIAUX=BUXRLJCGHZZYNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933864 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933864 SCANS=83 41.038399 118842.320312 63.022701 98400.476562 65.0383 56903.949219 77.0383 93899.648438 89.0383 1943371.5 90.0336 75503.21875 91.041397 97697.0 95.048897 126070.382812 104.049301 264269.90625 106.064903 100085.851562 115.041496 90364.398438 116.049301 1995210.0 117.056999 58888.589844 118.052399 270563.5 131.060196 585732.5 134.059906 250278.390625 142.052399 377734.96875 143.060303 185430.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013933865 PEPMASS=220.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cimaterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(N)C(=C1)C#N INCHI=InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3 INCHIAUX=BUXRLJCGHZZYNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933865 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933865 SCANS=84 51.022701 78655.929688 63.022598 273937.34375 77.0382 99781.882812 89.0382 904879.1875 90.033501 50638.011719 91.041298 70705.359375 95.048798 87380.0 104.049202 129702.0625 106.064796 83897.203125 115.041397 51124.558594 116.049202 1576816.5 118.052299 146723.765625 131.060196 417805.21875 133.075806 80706.609375 134.059799 322552.875 142.052399 219352.59375 143.060196 1581446.0 160.086807 137616.84375 161.070801 218578.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013933866 PEPMASS=234.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimbuterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(C#N)=C(N)C=C1 INCHI=InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3 INCHIAUX=YKKQAXQGZIBJFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933866 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933866 SCANS=85 40.069801 95.059998 40.126499 73.169998 40.1926 83.25 40.194599 97.919998 40.290001 90.669998 40.366299 85.989998 40.4608 90.260002 40.656799 82.459999 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85.07 226.057602 90.730003 226.422195 93.669998 227.891098 98.650002 228.361603 111.629997 232.182495 98.839996 232.324707 99.449997 233.492798 93.269997 234.110397 437.279999 234.160004 173547.796875 234.185196 267.959991 234.9617 106.809998 237.845505 100.540001 238.034805 100.610001 238.097595 101.209999 238.272797 91.190002 240.163193 96.809998 241.222702 89.830002 241.621902 87.099998 END IONS BEGIN IONS TITLE=CCMSLIB00013933867 PEPMASS=234.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimbuterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(C#N)=C(N)C=C1 INCHI=InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3 INCHIAUX=YKKQAXQGZIBJFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933867 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120.996803 92.720001 121.119102 104.610001 121.765297 78.300003 122.300797 90.75 122.943802 85.900002 123.119698 88.32 123.394402 80.639999 123.525299 88.190002 123.528702 87.610001 123.540802 98.760002 123.920799 109.529999 124.0681 99.790001 124.216003 90.949997 124.352898 95.040001 124.399399 109.949997 124.868698 116.32 124.972298 91.150002 124.995598 86.709999 125.615898 83.419998 125.656303 97.540001 125.749199 100.449997 126.315498 92.459999 126.886902 94.889999 127.058502 93.779999 127.112 107.949997 127.129303 92.370003 129.007507 83.190002 130.270798 98.620003 131.060303 10917.980469 131.7556 101.089996 131.802399 91.349998 131.939499 94.029999 131.958496 87.900002 132.090607 93.599998 132.389694 92.599998 133.027298 104.480003 133.075806 21950.169922 133.414505 82.389999 134.059998 649.909973 134.470795 100.43 134.739502 94.629997 134.925903 99.879997 135.983002 92.18 136.276398 94.620003 137.211502 91.110001 137.312607 90.440002 137.804001 80.550003 137.986298 93.080002 139.165497 90.029999 139.482895 105.25 139.531097 91.699997 139.579803 102.809998 139.667694 84.18 140.293701 91.779999 140.394196 95.129997 140.757507 92.339996 140.830307 82.75 140.914902 85.440002 141.750504 95.300003 142.052002 247.600006 142.761398 85.300003 143.047897 1036.290039 143.060196 571510.6875 143.072998 544.98999 143.646606 82.900002 144.064804 249.350006 144.291504 86.010002 144.494904 98.040001 144.663803 92.019997 145.020493 86.980003 145.355103 84.589996 145.967102 85.860001 146.178802 82.220001 146.952805 91.879997 148.258102 80.239998 148.293793 100.699997 149.369293 105.129997 150.120102 110.010002 151.204895 89.800003 151.275894 89.160004 152.035507 91.889999 152.136002 90.910004 153.1306 86.639999 153.335602 97.620003 155.598297 94.93 156.197495 84.07 156.300507 93.370003 156.457794 105.230003 157.986298 87.379997 159.079605 433.540009 159.5569 94.970001 159.585907 1525.77002 160.086807 3805018.5 160.5905 1559.079956 161.056305 387.589996 161.070801 356777.125 161.085999 2860.090088 161.0923 99.230003 162.550995 99.580002 163.950302 93.639999 164.1008 92.169998 164.362 95.129997 167.003601 87.129997 167.286606 91.779999 171.192093 105.650002 172.383804 86.550003 172.722305 80.970001 172.946594 85.150002 173.259094 93.400002 174.384003 91.230003 174.702499 104.239998 174.922394 93.599998 175.186096 87.040001 176.797607 83.580002 177.972595 88.620003 178.097504 35062.261719 178.115097 84.360001 178.550797 106.760002 179.182098 86.980003 179.326294 80.519997 179.928802 86.360001 180.299698 83.669998 181.891006 87.739998 182.310898 75.18 182.551193 86.550003 182.917694 88.57 184.632904 96.279999 184.929092 83.0 185.435806 104.550003 186.134995 102.989998 186.374405 87.379997 186.531998 112.629997 186.943497 91.550003 187.991104 81.400002 189.471802 86.690002 189.530502 88.639999 190.455307 96.239998 192.1866 101.599998 192.218994 91.339996 193.914902 93.809998 194.998398 98.669998 195.227905 91.360001 195.622894 100.150002 195.751999 83.209999 195.838196 100.639999 196.980896 79.889999 197.165405 85.18 197.859604 86.07 198.003601 85.75 198.820404 94.639999 200.282104 94.040001 201.348801 96.010002 203.510193 91.290001 203.709305 97.959999 204.373001 96.080002 204.916397 93.790001 206.555206 92.410004 206.750702 105.309998 207.0578 106.400002 207.945694 86.830002 208.461807 94.760002 209.041504 88.940002 212.797699 94.43 213.033401 107.410004 213.523697 93.260002 213.791901 105.330002 214.0672 87.190002 214.441299 86.489998 214.488403 87.629997 215.7771 99.470001 215.876907 98.709999 216.149506 7257.330078 216.284897 100.300003 216.581497 96.059998 217.671402 101.559998 217.794693 85.529999 218.671204 101.639999 222.109802 94.239998 222.595093 97.019997 222.893097 92.209999 223.669403 101.239998 224.868301 89.379997 225.245499 104.610001 225.540405 99.669998 227.174805 96.970001 227.440002 97.760002 227.550293 85.730003 231.845703 89.550003 232.419495 94.300003 232.895294 87.080002 233.774796 100.309998 237.240707 90.870003 237.265793 100.419998 237.308197 91.059998 237.367401 96.440002 237.637695 84.050003 238.192795 88.650002 238.888702 106.889999 238.986603 101.080002 239.322205 95.790001 241.085403 88.529999 END IONS BEGIN IONS TITLE=CCMSLIB00013933868 PEPMASS=234.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimbuterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(C#N)=C(N)C=C1 INCHI=InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3 INCHIAUX=YKKQAXQGZIBJFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933868 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933868 SCANS=87 41.038399 31837.830078 52.916901 402.790009 52.9174 4379.47998 52.918201 6952.859863 52.918999 7170.759766 52.9198 3612.929932 57.066898 659.219971 57.069599 306940.96875 57.074501 321.579987 60.044201 734.590027 89.038399 1790.569946 106.064903 17599.410156 116.040802 416.290009 116.049202 356624.5 118.052299 12502.360352 118.0644 1310.73999 119.060204 6653.299805 120.068001 568.140015 121.051903 1686.959961 131.060196 109372.742188 132.067993 979.200012 133.075806 99947.601562 134.059906 57280.46875 134.070908 227.770004 142.052399 14532.040039 142.638306 908.150024 143.060196 2048208.25 143.484406 763.799988 144.066299 1624.829956 147.054901 956.5 148.062897 1748.040039 159.079193 4065.399902 160.086807 1136641.5 161.070801 633294.1875 161.086105 4297.870117 161.093094 498.179993 178.097504 3838.290039 END IONS BEGIN IONS TITLE=CCMSLIB00013933869 PEPMASS=234.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimbuterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(C#N)=C(N)C=C1 INCHI=InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3 INCHIAUX=YKKQAXQGZIBJFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933869 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933869 SCANS=88 41.038399 40936.839844 42.0336 963.099976 52.917198 1961.680054 52.917702 4673.609863 52.9184 6520.779785 52.919201 6978.669922 52.919899 1976.780029 52.920502 189.899994 57.069599 255998.5625 57.072899 1835.609985 57.074402 335.320007 60.044201 751.840027 63.0229 486.899994 79.054001 1331.709961 89.032799 822.25 89.0383 55911.191406 91.054001 2884.419922 92.049202 2152.040039 93.056999 2113.860107 95.049004 245.660004 104.049202 2950.530029 106.057404 566.659973 106.064903 60530.640625 115.7416 245.110001 116.049202 1120993.0 117.057098 5981.640137 118.0438 346.73999 118.052299 66305.703125 118.061699 1145.829956 118.064598 2967.23999 119.060204 13860.240234 119.068802 197.369995 120.067497 316.390015 121.052002 23716.830078 131.049103 600.349976 131.060196 346533.78125 132.067993 9740.200195 133.065201 257.209991 133.075806 92948.8125 134.049194 1456.670044 134.059906 240121.703125 134.071304 517.349976 142.052399 90451.226562 142.065598 327.869995 142.639893 460.25 143.060196 1782288.125 143.072906 400.519989 143.483307 430.040009 144.055405 10447.169922 144.067596 7950.890137 147.055099 13802.769531 148.063004 2310.98999 149.071594 204.270004 158.070404 209.720001 159.079102 15032.099609 160.072296 471.779999 160.086807 130466.96875 161.056198 784.289978 161.070801 205198.453125 161.085693 944.710022 170.706802 200.839996 END IONS BEGIN IONS TITLE=CCMSLIB00013933870 PEPMASS=234.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimbuterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(C#N)=C(N)C=C1 INCHI=InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3 INCHIAUX=YKKQAXQGZIBJFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933870 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933870 SCANS=89 41.038399 43767.25 42.033699 1645.349976 52.917099 3119.51001 52.918098 8254.740234 52.919102 8732.459961 52.919899 2594.379883 53.0135 551.969971 57.069599 163943.140625 63.0228 2813.290039 65.038399 3406.419922 77.038399 6808.419922 79.054001 11174.179688 89.032799 3409.439941 89.0383 314062.53125 89.044701 560.869995 90.0336 4445.160156 91.041397 3507.77002 91.0541 10683.299805 92.049301 8834.969727 93.057098 10616.820312 95.049004 10109.660156 102.033699 1424.310059 103.041496 1916.5 104.049202 47742.5 105.044701 1326.26001 105.057098 1396.969971 106.064903 76186.007812 115.041496 3375.209961 116.049301 1491000.0 116.358803 644.690002 117.044502 1457.52002 117.056999 19572.310547 118.052299 120887.46875 118.063103 1666.209961 119.060204 16486.910156 120.044098 3336.72998 121.052002 36511.539062 130.039993 646.27002 131.060196 490442.375 131.070496 569.530029 132.0681 20946.429688 133.075897 35789.429688 134.049194 2153.810059 134.059906 278550.84375 134.070908 2423.600098 142.040695 801.359985 142.052399 174283.984375 143.048004 1249.130005 143.060196 655071.5 143.072906 1283.829956 144.055603 17993.490234 144.067795 9691.530273 147.055099 21250.119141 158.071198 1698.829956 159.078995 12800.719727 160.086807 4371.910156 161.070908 28861.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013933871 PEPMASS=234.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cimbuterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(C#N)=C(N)C=C1 INCHI=InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3 INCHIAUX=YKKQAXQGZIBJFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933871 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933871 SCANS=90 41.038399 43721.609375 42.0336 2322.149902 51.0228 2011.839966 52.917301 3080.409912 52.917999 6523.149902 52.9188 7734.200195 52.919601 4285.450195 53.013199 948.609985 57.069599 86933.820312 63.022701 29937.119141 65.0383 18965.070312 66.046097 2315.72998 67.041397 898.909973 75.022697 1630.719971 77.0383 38441.421875 78.033501 952.880005 79.053902 18582.839844 80.049301 2147.129883 89.0383 733087.8125 90.0336 25956.710938 90.046303 1248.140015 91.041397 33945.410156 91.054001 11539.950195 92.049202 20743.699219 93.057098 16322.509766 95.048897 54067.300781 96.044098 7061.649902 102.033699 2194.340088 103.041397 6128.970215 104.042297 1187.160034 104.049202 134635.453125 105.044502 13358.200195 105.057098 2848.040039 106.064903 50125.539062 114.0336 5477.259766 115.041397 28548.109375 116.049202 1077781.875 117.044403 3517.850098 117.056999 23213.380859 118.043701 1071.569946 118.052299 133455.375 119.060097 19871.390625 120.044197 8726.269531 121.052002 22090.490234 126.033798 980.669983 130.039795 1261.27002 131.060196 415930.65625 132.067902 18629.960938 133.052307 956.950012 133.075806 5594.649902 134.049301 1017.630005 134.059799 150498.609375 134.070999 823.090027 142.052307 177662.09375 143.060196 149083.515625 144.055603 10117.040039 144.067795 3315.969971 147.055099 8421.139648 158.071106 2808.560059 159.079102 3141.01001 END IONS BEGIN IONS TITLE=CCMSLIB00013933872 PEPMASS=234.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cimbuterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(C#N)=C(N)C=C1 INCHI=InChI=1S/C13H19N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,8,15H2,1-3H3 INCHIAUX=YKKQAXQGZIBJFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933872 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933872 SCANS=91 51.022701 35946.941406 57.069599 129283.78125 63.022701 103221.101562 65.0383 21828.160156 77.0383 54775.75 89.0383 368381.875 90.0336 19523.789062 91.041397 31932.679688 95.048897 45080.671875 104.049202 64732.460938 106.064903 37526.328125 114.0336 15206.740234 115.041496 21546.429688 116.049202 752221.9375 118.052299 72742.078125 121.052002 13614.959961 131.060196 273887.625 133.075806 46673.238281 134.059906 148120.5625 142.052399 99327.28125 143.060196 946674.4375 147.672302 18039.75 147.679001 13836.549805 147.695999 19002.169922 147.703796 16856.140625 160.086807 163564.53125 161.070801 178724.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013933873 PEPMASS=319.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clencyclohexerol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C=C(C=C1Cl)C(O)CNC1CCC(O)CC1 INCHI=InChI=1S/C14H20Cl2N2O2/c15-11-5-8(6-12(16)14(11)17)13(20)7-18-9-1-3-10(19)4-2-9/h5-6,9-10,13,18-20H,1-4,7,17H2 INCHIAUX=DKFLKXDTRUWFDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933873 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933873 SCANS=92 52.916801 1152.52002 52.9174 4060.800049 52.9179 4619.879883 52.918301 5235.370117 52.9189 3191.97998 52.919399 5115.410156 52.919899 3122.399902 52.920502 384.480011 78.717796 228.470001 81.069702 32992.28125 97.0644 321.619995 132.067993 1216.349976 154.663101 838.609985 154.676498 774.299988 167.036697 339.970001 168.045898 292.25 188.002594 4813.200195 202.992203 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SPECTRUMID=CCMSLIB00013933875 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933875 SCANS=94 41.038502 549.090027 43.0177 628.659973 52.9174 8789.480469 52.918598 8274.589844 52.919601 8948.389648 53.038502 8340.740234 55.054199 708.630005 65.038498 364.570007 77.038399 619.830017 79.049599 1676.0 79.054001 131881.421875 81.069603 894274.9375 95.048698 601.799988 97.064697 2894.219971 131.0495 354.429993 131.060196 204915.703125 131.070908 655.469971 132.067993 780882.625 140.026093 10316.339844 151.018204 22452.759766 153.033997 2763.879883 154.662598 996.97998 154.676407 755.330017 167.020798 1404.98999 167.036896 246805.09375 168.028503 1439.72998 168.044693 443070.375 173.987 368.609985 176.003204 353.839996 185.987 40489.320312 188.002701 32171.269531 203.013596 615587.25 205.029205 319.820007 END IONS BEGIN IONS TITLE=CCMSLIB00013933876 PEPMASS=319.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap 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133.075806 21711.169922 140.026001 51793.308594 141.033798 2781.100098 151.018204 67303.101562 152.026001 2405.939941 153.033905 17560.730469 154.6633 1803.910034 167.020599 544.380005 167.036896 226314.5625 167.051895 631.929993 168.028397 431.700012 168.0448 669949.375 173.987198 1257.130005 176.002594 1139.660034 185.987198 22428.109375 188.002701 6735.620117 203.013702 85530.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013933877 PEPMASS=319.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clencyclohexerol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C=C(C=C1Cl)C(O)CNC1CCC(O)CC1 INCHI=InChI=1S/C14H20Cl2N2O2/c15-11-5-8(6-12(16)14(11)17)13(20)7-18-9-1-3-10(19)4-2-9/h5-6,9-10,13,18-20H,1-4,7,17H2 INCHIAUX=DKFLKXDTRUWFDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933877 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933877 SCANS=96 41.038399 14077.360352 43.0177 3106.629883 52.9174 8203.5 52.918301 6836.830078 52.919102 4899.700195 52.919701 6666.160156 52.9203 913.669983 53.0383 54577.628906 53.0411 359.839996 55.054001 9801.040039 57.033298 1944.160034 65.0383 9750.719727 66.046097 5271.680176 77.0383 15671.929688 79.049202 3203.139893 79.053902 350384.0 79.059196 351.910004 81.069504 546656.625 95.048897 21107.009766 104.049202 53864.21875 105.044296 364.320007 105.057098 19378.609375 106.064903 12195.230469 113.0149 1338.97998 117.057503 728.700012 127.017899 269.269989 131.0495 1748.060059 131.060196 166389.984375 132.067993 845806.625 133.075806 78538.296875 140.026001 159542.34375 140.038193 673.22998 141.033905 16292.919922 150.010406 433.100006 151.018204 85371.78125 152.026093 14237.820312 153.021103 3600.830078 153.033905 20110.539062 154.662903 1722.109985 160.979095 1117.709961 167.020996 668.919983 167.036896 178075.6875 167.051804 1435.920044 168.028397 449.119995 168.0448 497858.03125 173.987198 6312.689941 185.987 1639.849976 188.002304 345.25 203.013397 2544.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013933878 PEPMASS=319.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clencyclohexerol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C=C(C=C1Cl)C(O)CNC1CCC(O)CC1 INCHI=InChI=1S/C14H20Cl2N2O2/c15-11-5-8(6-12(16)14(11)17)13(20)7-18-9-1-3-10(19)4-2-9/h5-6,9-10,13,18-20H,1-4,7,17H2 INCHIAUX=DKFLKXDTRUWFDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933878 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933878 SCANS=97 41.038399 25413.330078 52.919102 9049.129883 53.038399 75741.796875 55.054001 14926.070312 65.038399 14253.099609 66.046204 11868.040039 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INCHIAUX=DKFLKXDTRUWFDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933879 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933879 SCANS=98 53.038399 42068.308594 77.0383 39736.019531 79.053902 226819.796875 81.069603 490698.0625 95.048897 39425.398438 104.049202 117952.078125 105.057098 44331.070312 106.064903 37898.300781 117.057098 13773.290039 131.060196 204632.203125 132.067993 727010.75 133.075806 42890.230469 140.026001 186189.5625 147.671707 18487.589844 147.679001 14173.269531 147.695801 16703.080078 147.703201 17159.669922 151.018097 66003.976562 167.036896 206727.265625 168.044693 448447.5625 185.987106 22261.560547 188.002701 14581.519531 203.013596 303343.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013933880 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mabuterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933880 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933880 SCANS=99 52.916 572.440002 52.917599 6833.620117 52.9184 11150.120117 52.919102 4504.470215 52.919998 3582.969971 57.069801 7441.549805 154.664001 1461.160034 154.676895 933.650024 217.033905 13735.709961 237.039993 903694.0 237.067596 1222.0 255.049698 1138.689941 293.1026 339864.5625 311.072388 583.679993 311.11319 160552.125 END IONS BEGIN IONS TITLE=CCMSLIB00013933881 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mabuterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933881 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933881 SCANS=100 41.038502 4306.700195 52.916401 1353.079956 52.917 2080.610107 52.917801 3768.389893 52.918301 1572.040039 52.9188 4548.140137 52.919399 3423.969971 52.9202 2090.649902 57.069599 107845.429688 132.068405 3295.159912 154.675995 730.47998 181.057098 41143.898438 190.021698 1741.930054 197.027603 10015.219727 201.063293 38843.988281 202.071198 63175.140625 217.033798 345319.46875 235.044205 960.539978 237.0401 1190640.5 255.049698 714.820007 293.102905 12025.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013933882 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mabuterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933882 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933882 SCANS=101 41.038502 10114.969727 52.916801 1776.849976 52.9174 6731.509766 52.918098 4142.75 52.918701 4993.870117 52.919201 4413.899902 52.9198 3567.580078 52.9202 2641.360107 57.0667 1905.079956 57.069698 168813.03125 116.0495 1871.47998 132.0681 75251.296875 154.660904 985.340027 161.050903 7065.740234 162.058807 6694.410156 166.029205 3136.25 168.021393 1071.119995 168.0448 11394.5 170.016998 1931.5 174.052597 5702.620117 181.057007 214935.015625 182.064804 14053.280273 190.022903 83067.507812 197.027603 80677.859375 200.007202 6993.370117 201.063293 126637.15625 202.051407 924.25 202.071106 380857.03125 202.092194 653.049988 217.033798 704508.5625 217.057205 1160.25 235.044098 952.340027 237.0401 274350.875 237.067596 1380.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013933883 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mabuterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933883 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933883 SCANS=102 41.038502 14979.610352 57.069698 160176.453125 116.049301 21238.980469 132.067993 185995.890625 134.059906 17572.699219 154.046204 24138.789062 161.050797 44027.550781 162.058701 48774.691406 166.029205 19593.449219 168.044693 33123.988281 170.016602 36926.359375 174.052399 23250.609375 181.057007 241509.203125 182.064804 180927.546875 190.022797 280510.90625 197.027496 111079.929688 200.007202 23997.419922 201.063293 101399.429688 202.071106 485236.0 217.033707 269746.125 237.039993 13108.55957 END IONS BEGIN IONS TITLE=CCMSLIB00013933884 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mabuterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933884 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933884 SCANS=103 41.038399 17213.210938 57.069599 123530.921875 116.049202 38992.441406 117.057098 28754.779297 127.035202 19382.039062 131.060196 87997.460938 132.067993 229457.171875 133.075897 17399.369141 134.039902 41035.5 134.059906 32415.070312 135.047699 62301.929688 140.026093 14920.19043 142.052399 31280.25 150.010498 12651.379883 154.046204 79611.53125 155.054001 30721.050781 161.050797 61783.570312 162.058594 76777.648438 166.029205 15510.929688 168.0448 29341.279297 170.016602 64743.128906 174.052399 29797.539062 181.057007 149196.671875 182.064896 381850.875 190.022797 260854.1875 197.027603 57767.410156 200.007294 26550.699219 201.0634 46806.96875 202.071198 207147.234375 217.033905 34538.75 END IONS BEGIN IONS TITLE=CCMSLIB00013933885 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mabuterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933885 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933885 SCANS=104 41.038399 17824.019531 57.069599 81197.210938 89.0383 24653.869141 104.049301 43205.988281 105.057098 20109.150391 107.028999 18509.560547 115.041603 13176.019531 116.049301 41026.679688 117.057098 83159.109375 127.035202 61469.890625 131.060196 212235.40625 132.067993 200635.984375 133.075806 21252.890625 134.039902 71513.617188 134.059799 27530.189453 135.047699 133391.203125 140.026093 41394.859375 142.052399 57416.050781 150.010406 18286.5 154.046204 121315.28125 155.054001 48152.070312 161.050797 53677.589844 162.058701 67824.96875 165.038406 16637.349609 166.046295 15913.540039 170.016693 47122.519531 174.052399 22090.990234 181.057098 91239.476562 182.064896 254509.546875 188.007202 15707.990234 190.022903 127164.523438 202.071198 34541.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013933886 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mabuterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933886 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933886 SCANS=105 57.069698 77841.140625 89.038399 30411.589844 104.049301 63126.839844 107.028999 34542.390625 115.041496 20959.070312 116.049301 25736.970703 117.057098 35424.820312 127.035301 49835.621094 131.060303 88970.34375 132.0681 146009.796875 134.039902 45862.5 135.047699 64466.71875 142.052505 25331.830078 147.678207 21601.800781 154.046204 67005.046875 161.050903 44446.800781 162.058701 45107.949219 170.016602 35640.039062 181.057098 190032.546875 182.065002 205801.640625 190.022903 201511.890625 197.027695 78682.359375 200.007294 22264.119141 201.0634 95599.492188 202.071198 339683.96875 217.033905 443826.5625 237.040298 147419.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013933887 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mapenterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3 INCHIAUX=KGOIKOVSEVRHNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933887 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933887 SCANS=106 52.917301 3885.98999 52.917702 3320.800049 52.9184 10263.799805 52.919102 5765.049805 52.919701 4278.919922 52.9202 1829.72998 71.085297 39841.628906 154.662994 1418.579956 201.063293 984.929993 202.071594 1689.150024 217.033905 36418.519531 237.039993 2423911.5 238.041595 1001.460022 255.050293 20223.939453 307.118286 318160.375 325.128693 372554.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013933888 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mapenterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3 INCHIAUX=KGOIKOVSEVRHNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933888 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933888 SCANS=107 41.038399 33712.140625 41.038601 3080.590088 43.0541 101034.859375 52.916599 1002.22998 52.917301 3734.899902 52.9179 4277.259766 52.918701 3007.26001 52.9193 2884.419922 52.9198 2504.860107 52.920399 1045.819946 71.085297 207845.625 132.0681 11611.400391 154.6763 1561.569946 168.044693 1584.72998 181.057007 81193.570312 190.022995 3567.800049 197.027496 23998.849609 201.063293 82618.132812 202.071106 119627.65625 217.010605 772.030029 217.033798 684210.25 235.044601 11641.0 237.0401 2543356.0 237.947098 837.190002 255.050598 13291.94043 307.118713 7732.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013933889 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mapenterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3 INCHIAUX=KGOIKOVSEVRHNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933889 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933889 SCANS=108 41.038502 80561.703125 43.0541 131926.515625 71.085297 185564.875 132.067993 140312.75 161.050903 18417.619141 162.058701 15298.280273 168.0448 28047.849609 174.052307 15643.610352 181.057007 410853.5625 182.064896 26789.720703 190.022797 143099.890625 197.027496 155839.734375 200.007202 18539.019531 201.063202 254068.640625 202.070999 724978.25 217.033707 1406304.125 235.044403 16806.150391 237.039993 603938.125 END IONS BEGIN IONS TITLE=CCMSLIB00013933890 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mapenterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3 INCHIAUX=KGOIKOVSEVRHNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933890 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933890 SCANS=109 41.038399 112571.75 43.0541 129830.226562 71.085297 98391.523438 116.049301 43630.941406 132.0681 351108.875 134.059906 36746.488281 154.046097 44321.78125 161.050903 78443.617188 162.058701 90829.242188 166.029099 38104.71875 168.0448 66526.359375 170.016602 65731.726562 174.052399 43862.53125 181.057007 484846.625 182.064896 311930.125 190.022797 528483.5 197.027603 231488.5625 200.007294 52837.25 201.063293 216298.40625 202.071106 1003051.1875 217.033798 619806.25 237.039993 44721.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013933891 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mapenterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3 INCHIAUX=KGOIKOVSEVRHNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933891 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933891 SCANS=110 41.038502 129489.898438 43.0541 113650.78125 71.085403 38089.519531 116.0494 76945.070312 117.057198 50129.789062 127.035301 31493.970703 131.060303 149325.40625 132.0681 458889.5 133.075897 35390.660156 134.039993 69406.03125 134.059998 65531.511719 135.047806 110549.3125 140.026199 28174.929688 142.052505 59412.488281 144.055496 20468.230469 150.010498 27706.25 154.046204 143033.09375 155.054001 55029.53125 161.050903 125111.851562 162.058701 148207.421875 166.029205 36723.988281 168.0448 64328.808594 170.016693 129383.492188 174.052505 60070.261719 181.057098 313105.09375 182.064896 759143.3125 188.007294 19477.130859 190.022903 537543.9375 197.027603 130335.882812 200.007294 54287.808594 201.0634 104245.953125 202.071198 474524.65625 217.033798 89243.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013933892 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mapenterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3 INCHIAUX=KGOIKOVSEVRHNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933892 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933892 SCANS=111 41.038399 128662.882812 43.0541 94805.390625 89.0383 46680.25 104.049202 70200.976562 105.057098 36316.921875 107.028999 33540.898438 116.049301 81782.726562 117.057098 145924.015625 127.035202 101498.820312 131.060196 387290.0 132.067993 398963.40625 133.075806 43169.808594 134.039902 134742.015625 134.059799 61148.210938 135.047699 247376.5625 140.026093 74072.460938 142.052307 110270.703125 150.0103 41704.429688 154.046097 230429.625 155.053894 95173.640625 161.050797 113053.820312 162.058594 140354.796875 165.0383 34268.898438 166.046097 35862.738281 170.016602 98673.046875 174.052399 50794.660156 181.057007 193523.953125 182.064804 565928.0 188.007202 37368.929688 190.022797 270681.125 197.027496 39732.191406 201.063202 33407.03125 202.071106 99482.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013933893 PEPMASS=325.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mapenterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(=C(N)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C14H20ClF3N2O/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8/h5-6,11,20-21H,4,7,19H2,1-3H3 INCHIAUX=KGOIKOVSEVRHNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933893 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933893 SCANS=112 71.085297 60952.609375 89.0383 50728.539062 104.049202 106532.25 107.0289 55763.0 115.041397 37762.46875 116.049202 51869.988281 117.057098 69516.859375 127.035202 91295.53125 131.060196 168424.09375 132.067993 282261.15625 134.039902 83470.023438 134.059799 36112.429688 135.047607 128387.03125 140.026306 42395.878906 142.052307 50795.910156 154.046097 131088.453125 155.053894 38983.351562 161.050797 87770.578125 162.058594 87203.257812 168.044693 40598.820312 170.016602 68378.078125 174.052307 40291.050781 181.057007 398589.90625 182.064804 401659.0625 190.022797 393683.28125 197.027496 171278.3125 200.007294 47538.988281 201.063202 206796.65625 202.070999 717568.1875 217.033707 974426.3125 237.039993 402513.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013933894 PEPMASS=303.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenhexyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CCC(CC1)NCC(C2=CC(=C(C(=C2)Cl)N)Cl)O INCHI=InChI=1S/C14H20Cl2N2O/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10/h6-7,10,13,18-19H,1-5,8,17H2 INCHIAUX=CQCJCAJOWSRHSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933894 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933894 SCANS=113 52.917198 4441.319824 52.917801 6341.290039 52.918098 2266.840088 52.918598 1570.0 52.918999 4296.649902 52.919601 5313.830078 52.919998 862.429993 83.085503 9010.169922 132.068207 7511.970215 167.037003 2430.02002 168.045303 1006.179993 203.013504 320734.5 207.064804 7444.470215 285.09201 1378676.75 303.102386 153602.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013933895 PEPMASS=303.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenhexyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CCC(CC1)NCC(C2=CC(=C(C(=C2)Cl)N)Cl)O INCHI=InChI=1S/C14H20Cl2N2O/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10/h6-7,10,13,18-19H,1-5,8,17H2 INCHIAUX=CQCJCAJOWSRHSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933895 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933895 SCANS=114 52.917 2503.98999 52.917599 3505.570068 52.919201 3951.790039 55.0541 139036.09375 83.085297 247063.0625 131.060196 108312.53125 132.067993 341545.375 167.036896 166037.9375 168.0448 137618.78125 185.987 20459.970703 188.002808 14867.990234 203.013596 1916151.625 207.064896 12832.540039 285.092102 356643.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013933896 PEPMASS=303.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenhexyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CCC(CC1)NCC(C2=CC(=C(C(=C2)Cl)N)Cl)O INCHI=InChI=1S/C14H20Cl2N2O/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10/h6-7,10,13,18-19H,1-5,8,17H2 INCHIAUX=CQCJCAJOWSRHSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933896 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933896 SCANS=115 52.917599 8151.390137 52.9184 8940.419922 52.919201 4434.620117 52.920101 2917.340088 53.038502 6743.060059 55.0541 469836.8125 83.080002 1507.26001 83.085297 308200.15625 104.049202 1502.599976 131.048996 1076.030029 131.060196 321766.375 132.067993 1226517.125 133.075699 1482.75 140.026001 20963.150391 151.018204 43935.660156 153.034103 2425.610107 159.044006 1970.699951 167.020493 2418.530029 167.036896 364731.25 167.052307 942.72998 168.044693 699151.3125 176.003098 1588.640015 185.987 62636.050781 188.002808 12753.5 203.013504 750343.1875 285.091888 7920.890137 END IONS BEGIN IONS TITLE=CCMSLIB00013933897 PEPMASS=303.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenhexyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CCC(CC1)NCC(C2=CC(=C(C(=C2)Cl)N)Cl)O INCHI=InChI=1S/C14H20Cl2N2O/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10/h6-7,10,13,18-19H,1-5,8,17H2 INCHIAUX=CQCJCAJOWSRHSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933897 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933897 SCANS=116 41.038399 5250.390137 52.917301 8358.150391 52.918098 6717.220215 52.919201 6241.359863 52.919899 5201.859863 53.0383 13828.620117 55.053902 611598.5625 83.085197 142410.015625 104.049202 22486.289062 131.060104 281184.65625 132.067993 1334446.25 133.075699 38942.839844 140.026001 85773.351562 141.033905 7955.279785 151.018204 102781.703125 152.026001 8251.730469 153.033798 11104.019531 159.043594 3694.399902 167.036896 299222.6875 168.044693 911810.375 173.986801 3551.290039 185.987106 26410.080078 203.013702 82534.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013933898 PEPMASS=303.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenhexyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CCC(CC1)NCC(C2=CC(=C(C(=C2)Cl)N)Cl)O INCHI=InChI=1S/C14H20Cl2N2O/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10/h6-7,10,13,18-19H,1-5,8,17H2 INCHIAUX=CQCJCAJOWSRHSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933898 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933898 SCANS=117 40.023899 261.600006 40.5079 268.070007 40.657902 263.26001 41.027 272.190002 41.038399 12807.219727 41.184299 344.660004 41.341801 297.299988 41.3479 321.130005 41.4226 286.049988 41.6353 299.119995 41.638802 273.820007 41.748402 276.01001 41.7686 271.049988 42.073002 292.619995 42.3862 271.290009 42.440498 248.600006 42.637001 301.649994 42.7342 274.570007 42.909302 326.049988 43.126202 301.549988 43.1614 349.600006 43.229099 344.019989 43.344398 289.559998 43.359798 259.700012 43.470501 281.980011 43.677299 272.940002 43.918301 290.470001 44.0494 305.579987 44.083698 295.579987 44.731998 280.109985 45.068298 276.100006 45.1166 333.079987 45.302601 281.269989 45.479801 275.630005 45.730598 313.839996 46.0933 282.230011 46.505299 271.76001 46.9464 270.369995 47.137001 285.459991 47.321098 295.899994 47.347599 248.910004 47.8549 317.769989 48.069302 551.299988 48.595901 272.76001 48.955898 315.329987 48.996399 276.609985 49.637798 262.25 50.1241 300.890015 50.165401 295.23999 50.591202 304.5 51.966801 317.899994 52.162498 291.470001 52.231899 303.859985 52.326401 287.079987 52.3438 263.329987 52.444801 334.339996 52.688099 295.850006 52.688801 306.660004 52.9174 5928.839844 52.917999 8819.44043 52.918701 2395.550049 52.919601 7783.220215 52.920502 287.029999 53.012699 253.830002 53.0383 17865.009766 53.169998 307.950012 53.437099 332.339996 54.493401 266.540009 55.053902 607951.4375 55.1035 272.059998 55.488701 283.040009 55.686199 331.190002 56.365299 267.170013 56.4869 295.179993 57.154499 300.829987 57.9175 286.070007 58.604801 284.450012 58.899799 280.269989 59.4818 310.339996 60.132702 285.660004 60.143299 262.73999 60.355801 286.410004 62.406399 304.980011 62.5541 279.399994 63.017601 273.059998 63.531101 256.309998 65.007599 332.209991 66.192596 282.070007 66.280701 280.149994 66.295898 284.350006 66.490898 301.390015 67.705399 286.350006 68.055801 340.679993 69.427902 348.950012 69.571503 305.850006 69.926697 267.679993 71.002197 315.540009 71.065804 318.529999 71.558701 347.679993 71.772598 281.019989 72.123901 288.839996 72.1287 268.540009 72.423599 277.809998 73.367104 356.540009 73.394402 281.529999 73.742599 288.540009 73.805099 370.269989 73.830299 263.480011 75.0476 286.640015 75.103401 314.769989 75.764503 322.029999 76.333099 286.570007 77.038498 1048.75 77.064598 262.769989 77.246399 287.589996 77.377701 300.450012 78.104897 286.829987 78.465797 275.940002 78.692299 291.109985 78.707397 262.549988 78.952103 312.170013 79.747101 328.549988 79.911697 279.850006 79.985298 280.73999 80.049202 374.589996 80.731796 279.339996 81.116798 386.079987 81.487297 267.76001 81.583801 310.869995 81.8312 280.140015 82.460701 405.709991 82.7257 283.23999 83.0121 269.790009 83.080803 606.440002 83.085197 51074.941406 84.190102 339.459991 84.2043 282.220001 84.358002 264.619995 84.600601 260.200012 84.605797 275.779999 84.721802 327.51001 87.171501 280.829987 87.957298 288.799988 88.980202 310.700012 89.033203 299.299988 89.213898 284.0 91.054199 1508.599976 91.117996 271.76001 91.338898 276.880005 91.974098 282.329987 92.843201 348.5 93.1511 273.660004 93.531799 287.26001 93.940804 295.0 94.773399 334.320007 95.048798 2519.639893 99.003403 314.119995 99.891296 320.320007 100.3666 318.929993 101.886597 287.869995 103.234001 275.700012 103.671204 273.980011 103.682503 301.630005 104.049202 87978.632812 104.334 280.450012 104.4496 312.0 105.056999 35776.921875 106.064796 22182.300781 106.071899 336.670013 106.209602 275.220001 107.378098 270.51001 107.495102 293.670013 108.023598 326.880005 108.208099 351.899994 108.761299 315.670013 109.712097 329.070007 111.384201 272.929993 112.520203 312.480011 113.015198 5594.870117 114.953201 262.339996 115.453499 290.339996 116.049202 1535.890015 116.560799 274.420013 117.057198 2862.830078 117.212196 277.48999 117.481003 272.579987 121.856201 281.970001 122.702698 275.079987 123.979301 264.640015 124.916702 304.040009 125.004303 303.970001 125.039001 303.5 125.295898 312.26001 126.511002 279.73999 127.018204 1878.449951 130.339203 331.350006 131.0495 2525.350098 131.060196 232870.546875 131.068893 314.390015 132.057999 466.75 132.067993 1171726.5 132.670303 313.459991 132.766098 280.359985 132.896194 350.329987 132.930603 306.660004 133.011902 355.070007 133.051895 771.099976 133.075806 121345.59375 133.945602 296.779999 134.060104 2175.0 134.275406 322.5 134.700806 327.75 136.943298 269.929993 138.199402 277.73999 140.014206 630.299988 140.026001 247672.109375 140.038406 2312.090088 140.479095 312.049988 141.033798 24229.099609 142.217194 284.839996 142.477798 333.309998 143.005295 306.850006 144.625107 322.910004 145.113998 303.209991 145.217606 299.5 147.324402 300.640015 149.293594 284.220001 149.990799 298.720001 150.009506 868.039978 151.018204 121494.601562 151.795502 315.200012 152.025894 22985.150391 153.020996 7131.399902 153.033997 12038.549805 154.662399 1161.050049 154.678406 297.179993 155.568207 301.709991 159.358505 367.0 160.979202 5669.990234 166.030304 343.5 166.594696 341.839996 167.0215 993.900024 167.036896 232722.640625 167.051605 480.420013 167.095703 302.899994 168.044693 618483.8125 168.060303 544.669983 168.514893 325.549988 171.702194 308.660004 172.828995 324.25 173.987106 10773.490234 175.190903 293.540009 176.003799 350.100006 177.259293 366.089996 179.620499 319.619995 185.0401 328.25 185.987305 3595.919922 186.713196 315.160004 200.921906 380.769989 201.328995 355.899994 203.014206 2941.669922 204.706696 316.040009 207.781998 323.730011 210.831207 312.850006 211.231598 380.700012 215.626099 283.589996 217.752594 315.320007 218.197403 354.869995 220.719696 348.369995 223.796997 294.290009 224.550797 306.25 227.295197 324.429993 230.704498 331.730011 231.010101 306.429993 233.5923 321.630005 236.052399 322.350006 237.151093 298.399994 243.846497 316.049988 246.439804 311.730011 252.369904 432.420013 256.804901 303.869995 264.647095 307.179993 266.360199 304.529999 267.014496 323.390015 269.81131 274.570007 272.762695 321.380005 274.497498 302.029999 274.976196 292.660004 278.286194 294.290009 281.957489 319.619995 301.444702 298.149994 305.586914 324.690002 307.502594 336.429993 312.948608 379.26001 END IONS BEGIN IONS TITLE=CCMSLIB00013933899 PEPMASS=303.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenhexyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CCC(CC1)NCC(C2=CC(=C(C(=C2)Cl)N)Cl)O INCHI=InChI=1S/C14H20Cl2N2O/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10/h6-7,10,13,18-19H,1-5,8,17H2 INCHIAUX=CQCJCAJOWSRHSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933899 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933899 SCANS=118 41.038399 19654.929688 52.9174 5207.47998 52.9184 8645.719727 52.919102 5777.069824 52.9198 4906.339844 53.0383 20655.75 55.053902 506805.96875 77.0383 15134.469727 80.049202 8496.860352 83.085197 14681.980469 95.048798 18789.630859 104.049202 185476.34375 105.056999 98608.101562 106.064903 76300.3125 113.014999 13061.889648 116.049202 12329.400391 117.056999 18582.960938 127.018204 5823.080078 131.060104 235778.609375 132.067993 871832.125 133.075806 144479.640625 134.059799 17555.980469 140.026001 404774.5625 141.033707 24794.220703 151.018204 106697.09375 152.026001 20739.939453 153.021103 20401.759766 153.033798 7699.600098 160.979095 10215.429688 167.036896 147901.546875 168.044693 223928.625 173.987 14991.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013933900 PEPMASS=303.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Clenhexyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CCC(CC1)NCC(C2=CC(=C(C(=C2)Cl)N)Cl)O INCHI=InChI=1S/C14H20Cl2N2O/c15-11-6-9(7-12(16)14(11)17)13(19)8-18-10-4-2-1-3-5-10/h6-7,10,13,18-19H,1-5,8,17H2 INCHIAUX=CQCJCAJOWSRHSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933900 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933900 SCANS=119 55.054001 390515.125 77.0383 35145.820312 83.085297 105869.726562 95.048897 28802.810547 104.049202 180662.515625 105.057098 63566.859375 106.064903 53344.421875 131.060196 295449.40625 132.067993 1048614.25 133.075806 62615.378906 140.026001 255887.65625 151.018097 94164.273438 167.036804 274108.65625 168.044693 615002.125 185.987106 31022.240234 203.013596 307975.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013933901 PEPMASS=416.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salmeterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1 INCHI=InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 INCHIAUX=GIIZNNXWQWCKIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933901 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933901 SCANS=120 52.916901 21756.410156 52.918201 28508.369141 52.919601 30154.130859 91.053902 34669.148438 133.100601 7124.02002 154.663605 7768.149902 230.153793 31436.560547 232.169205 556972.125 248.164093 75100.820312 380.257996 376563.8125 398.268707 1226550.875 416.279297 679998.875 416.342987 12278.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013933902 PEPMASS=416.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salmeterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1 INCHI=InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 INCHIAUX=GIIZNNXWQWCKIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933902 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933902 SCANS=121 81.069603 64717.191406 91.054001 1368835.875 98.096199 204828.796875 121.064598 161926.890625 131.085297 337681.9375 133.064606 140267.46875 133.100998 228581.234375 135.0802 388120.65625 145.100998 176238.34375 148.0755 233198.203125 150.091202 152876.6875 151.075195 81258.53125 162.091095 133495.109375 164.106796 113072.726562 230.153793 414799.75 232.169403 2138101.5 248.164398 478652.9375 380.258087 429983.84375 398.268707 131715.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013933903 PEPMASS=416.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salmeterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1 INCHI=InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 INCHIAUX=GIIZNNXWQWCKIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933903 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933903 SCANS=122 55.0541 375116.125 79.0541 53629.679688 81.069702 174358.8125 83.085403 105688.242188 91.0541 4137920.5 98.096298 278661.125 105.069801 265675.65625 110.096298 83273.523438 112.112 51911.808594 117.069801 58627.101562 121.064697 432840.21875 131.085403 460919.96875 133.064697 699166.0 133.101105 101396.96875 135.080307 912991.625 145.101105 247793.875 147.067703 112927.710938 147.080505 92388.609375 148.075607 574655.4375 149.083405 170183.625 150.091202 282183.96875 151.075302 99709.976562 159.080505 60113.28125 160.075607 152705.40625 162.091293 259783.8125 164.106903 116122.257812 217.146103 62091.738281 230.153793 558727.3125 232.169495 601991.6875 248.164505 177550.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013933904 PEPMASS=416.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salmeterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1 INCHI=InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 INCHIAUX=GIIZNNXWQWCKIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933904 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933904 SCANS=123 55.054001 662056.6875 65.038399 58519.289062 79.054001 113475.742188 81.069702 127649.492188 83.085297 60630.558594 91.054001 5215040.0 93.069702 69023.742188 98.096199 182614.875 103.054001 79027.523438 105.069702 615456.8125 107.049004 45323.421875 107.085403 80786.828125 110.096199 76647.867188 115.0541 52589.53125 117.069702 114646.710938 119.049004 47787.328125 120.080704 111828.453125 121.064598 446287.8125 129.069794 52158.871094 130.065002 109618.640625 131.048996 53900.648438 131.085403 204655.125 132.080704 58124.320312 133.052505 105431.992188 133.064697 981044.875 135.080307 604593.5 145.064697 49814.089844 145.101105 110126.890625 146.059998 67737.5625 147.067795 186051.765625 147.080505 49749.578125 148.075607 495972.875 149.083405 145237.9375 150.091293 99522.828125 160.075607 149147.59375 162.091293 129867.84375 230.154099 188427.984375 232.1698 52654.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013933905 PEPMASS=416.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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118.065002 66770.242188 119.0728 61935.078125 120.080597 133993.234375 121.064598 383151.46875 129.069702 46239.890625 130.065002 157162.71875 131.049103 67704.789062 131.085403 74958.796875 132.080704 60764.011719 133.052307 158853.8125 133.064697 672664.6875 135.080307 244830.0625 146.059998 97282.78125 147.067795 143228.6875 148.075607 221144.375 149.083405 80775.703125 160.075607 99769.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013933906 PEPMASS=416.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salmeterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1 INCHI=InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 INCHIAUX=GIIZNNXWQWCKIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933906 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933906 SCANS=125 55.017601 51435.351562 55.054001 553460.0 65.038399 338641.625 77.038399 134254.015625 79.054001 316883.375 80.049202 48083.648438 91.054001 5463362.5 93.069702 122417.453125 95.048897 195247.234375 103.054001 314804.40625 105.069702 634998.9375 107.049004 53644.46875 115.0541 152527.546875 117.057198 93113.84375 117.069702 74949.4375 118.065002 104174.03125 119.0728 65928.851562 120.080597 95035.171875 121.064598 273631.3125 130.065002 152776.171875 131.048996 62359.410156 132.080704 43875.789062 133.0522 153857.4375 133.064697 349487.125 135.080307 72832.773438 146.059906 116150.9375 147.067703 72235.476562 148.075607 72401.890625 160.075607 54692.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013933907 PEPMASS=416.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Salmeterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1 INCHI=InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 INCHIAUX=GIIZNNXWQWCKIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933907 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933907 SCANS=126 55.054001 290939.78125 65.038399 269846.25 77.038399 142981.40625 79.054001 185202.703125 81.069603 88098.492188 91.054001 4725618.5 93.069702 65926.25 95.048897 113377.820312 98.096199 136760.40625 103.054001 184690.734375 105.069702 477661.5 115.0541 100579.03125 117.057198 64349.851562 117.069702 76654.828125 118.065002 70350.6875 120.080597 79791.351562 121.064598 374052.1875 130.065002 114374.84375 131.085403 239043.125 133.052307 108832.34375 133.064606 613343.875 135.080307 509168.59375 145.101105 132094.0625 146.059906 100473.429688 147.067703 126590.890625 148.075607 373636.625 149.083405 114964.3125 150.091202 135995.1875 160.0755 133662.734375 162.091202 150191.8125 230.153793 518063.1875 232.169495 705302.25 248.164505 252216.1875 380.258301 267285.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013933908 PEPMASS=268.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbuterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1 INCHI=InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19) INCHIAUX=KEMXXQOFIRIICG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933908 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933908 SCANS=127 52.917099 1229.300049 52.917599 3761.040039 52.918598 11716.219727 52.919399 5526.859863 52.920101 1576.339966 108.044296 912.969971 134.060104 220900.6875 151.086594 34880.0 177.065903 106260.710938 194.092499 1410641.875 207.149307 39452.171875 212.103104 18306.609375 225.1595 7157.990234 250.155197 412260.71875 268.165802 413754.25 END IONS BEGIN IONS TITLE=CCMSLIB00013933909 PEPMASS=268.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbuterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1 INCHI=InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19) INCHIAUX=KEMXXQOFIRIICG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933909 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933909 SCANS=128 57.069698 41297.421875 108.044296 36331.570312 134.059998 1664875.375 151.086502 250872.109375 177.065796 576313.125 194.092407 753712.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013933910 PEPMASS=268.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbuterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1 INCHI=InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19) INCHIAUX=KEMXXQOFIRIICG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933910 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933910 SCANS=129 41.038502 5206.129883 52.917599 3975.97998 52.918499 13397.209961 52.919201 3733.840088 57.069698 77167.226562 79.054199 4570.319824 80.049301 5730.47998 106.065002 172896.109375 107.049004 3784.459961 108.044197 136517.609375 116.0494 7332.100098 122.059898 19392.980469 124.0755 16320.870117 132.044296 98759.570312 133.076096 5986.060059 134.059906 1961498.875 149.070801 38859.140625 150.054794 160036.1875 151.086502 184924.65625 159.055099 3862.219971 160.0392 88734.0 177.065704 537832.5 194.0923 36101.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013933911 PEPMASS=268.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbuterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1 INCHI=InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19) INCHIAUX=KEMXXQOFIRIICG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933911 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933911 SCANS=130 40.379101 388.570007 40.503502 396.820007 40.6012 355.350006 41.038399 8366.019531 41.084801 355.059998 41.410198 338.230011 41.415798 339.720001 41.5797 404.170013 41.6749 376.059998 42.2971 375.23999 42.398201 436.950012 42.472 396.350006 43.030399 381.890015 43.4702 480.100006 43.783699 391.190002 43.871101 348.109985 43.904701 419.920013 44.000599 336.799988 44.469299 402.190002 44.6003 344.76001 45.320702 443.170013 45.369999 370.720001 47.036701 380.570007 47.519199 329.910004 47.619202 404.149994 47.757301 417.619995 47.846901 385.720001 47.8591 390.51001 47.898899 393.179993 47.9702 450.940002 48.348301 357.869995 48.446499 379.609985 48.683701 375.279999 48.7981 464.160004 48.940102 399.559998 50.158298 374.029999 50.343102 392.190002 51.142502 355.440002 51.165798 481.809998 52.1311 405.170013 52.166302 349.309998 52.2355 460.0 52.916698 415.829987 52.917702 11527.820312 52.918598 8022.209961 52.9193 1134.170044 52.919998 4450.720215 53.0895 393.339996 54.677299 397.390015 56.502899 396.640015 56.656799 367.709991 56.9095 399.089996 57.069698 78712.21875 57.115799 389.049988 57.510399 400.200012 57.790798 377.399994 58.013199 378.589996 59.155899 392.980011 60.164299 395.679993 60.359901 352.809998 61.0756 415.529999 61.221001 413.799988 61.3069 368.100006 62.5812 392.269989 63.1133 377.559998 63.537498 548.719971 64.500702 354.440002 64.6278 368.730011 65.264603 404.279999 69.459297 483.470001 69.7463 376.269989 69.825104 464.359985 69.981598 392.130005 71.819199 514.960022 72.1931 387.339996 74.594002 454.200012 75.402901 373.209991 77.019997 474.179993 77.038498 5896.589844 77.219498 402.130005 79.049896 463.630005 79.054001 50178.640625 79.296402 429.570007 80.049202 38246.160156 81.396698 376.820007 81.5205 387.859985 81.603104 401.799988 82.304901 428.410004 82.924599 424.290009 84.547501 417.480011 85.886902 358.440002 86.113899 439.049988 87.388496 365.190002 88.784302 406.609985 89.038498 4481.540039 89.538902 396.25 90.099602 430.869995 91.028702 433.390015 91.055298 383.23999 93.381104 382.98999 94.065002 12609.320312 95.048897 17462.490234 97.5448 382.720001 99.340202 400.279999 99.895401 404.48999 102.590698 422.880005 103.884399 511.73999 104.049301 33346.648438 104.686096 377.25 105.032898 1013.330017 106.028603 1399.719971 106.057503 445.529999 106.064903 672181.125 106.073097 720.27002 107.049004 23590.960938 108.036903 1575.709961 108.044197 138249.078125 108.435898 465.429993 109.0522 435.940002 110.059898 591.090027 111.972504 394.679993 112.330803 415.109985 112.578697 455.660004 113.4515 367.380005 113.663101 387.779999 114.024399 367.970001 114.514702 436.440002 116.049301 30331.25 116.684196 441.869995 116.980598 352.299988 117.057404 2812.830078 117.554001 452.98999 121.028702 1391.660034 121.075897 7154.47998 122.050301 669.049988 122.059898 102884.507812 122.07 835.52002 122.437798 430.23999 123.148399 498.850006 123.8106 430.619995 123.951202 372.809998 124.0756 17431.179688 127.3368 432.309998 127.647903 383.950012 127.971703 419.290009 128.520203 476.890015 129.464996 415.859985 129.883896 433.929993 130.215195 405.190002 131.060303 8317.25 131.941193 404.350006 132.044296 310631.3125 132.055695 605.650024 132.904907 426.059998 133.028305 6482.339844 133.0522 1296.97998 133.075897 13427.549805 134.049103 723.960022 134.059906 1243733.875 135.067703 4431.509766 135.411102 439.579987 135.991104 531.76001 136.733398 431.589996 137.170303 399.820007 141.886002 470.890015 144.020493 407.890015 144.055801 636.219971 145.876404 408.859985 149.070908 49191.078125 149.874207 414.670013 150.042603 645.539978 150.054794 236158.15625 150.647903 380.0 151.086502 40825.800781 151.467407 413.920013 152.9189 406.309998 154.070404 404.299988 154.664398 444.040009 154.679993 503.820007 158.448303 416.869995 158.6922 414.589996 159.055206 7681.549805 159.7621 396.640015 160.025604 1024.040039 160.039307 78148.421875 160.112106 420.589996 161.341599 377.279999 161.854599 480.190002 162.149506 411.609985 163.666306 409.339996 167.2612 387.040009 169.574997 402.420013 172.069702 453.890015 173.223297 368.23999 177.065796 134082.609375 179.246201 431.429993 189.9039 437.170013 193.942307 455.970001 194.584595 486.309998 196.062103 432.420013 197.481003 389.109985 203.192902 455.790009 206.622803 378.940002 210.071594 465.940002 211.404907 398.290009 212.327805 451.880005 213.527298 520.190002 214.400894 394.76001 217.573196 392.100006 220.494095 894.609985 230.483597 428.540009 232.296997 400.519989 234.513306 406.929993 234.985107 450.459991 238.226105 405.980011 239.977097 421.75 258.787506 409.320007 261.086609 400.869995 264.204315 414.890015 265.184296 364.399994 271.3461 428.609985 END IONS BEGIN IONS TITLE=CCMSLIB00013933912 PEPMASS=268.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbuterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1 INCHI=InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19) INCHIAUX=KEMXXQOFIRIICG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933912 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933912 SCANS=131 57.069599 61230.070312 77.0383 47647.738281 79.054001 195349.609375 80.049202 102839.929688 89.038399 29285.730469 94.064903 53114.808594 95.048897 91537.8125 104.049301 118210.039062 105.033302 10537.269531 106.028603 14253.55957 106.064903 922809.625 107.048897 59003.871094 108.044197 75118.523438 116.049301 48178.800781 121.028198 11336.009766 122.059898 134828.484375 131.060104 10298.44043 132.044296 304941.0 134.059906 533033.125 149.070908 16751.019531 150.054901 117480.3125 160.039307 23001.560547 177.065994 14049.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013933913 PEPMASS=268.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbuterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1 INCHI=InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19) INCHIAUX=KEMXXQOFIRIICG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933913 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933913 SCANS=132 57.069698 37403.96875 77.038399 139557.046875 79.054001 319393.5 80.049301 150059.015625 89.038399 74172.828125 94.064903 74819.96875 95.049004 230475.671875 96.044197 33450.03125 104.049301 159283.265625 106.065002 662931.4375 107.049004 72658.289062 108.044296 23262.060547 116.0494 44471.390625 122.059998 87710.828125 132.044403 156537.125 134.059998 199208.734375 150.054901 38227.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013933914 PEPMASS=268.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Carbuterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1 INCHI=InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19) INCHIAUX=KEMXXQOFIRIICG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933914 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933914 SCANS=133 51.0228 40633.121094 57.069698 40891.96875 77.038399 165284.6875 79.054001 151800.09375 80.049301 94983.28125 89.038399 51428.898438 94.065002 30758.419922 95.049004 159134.09375 104.049301 76302.742188 106.065002 454584.40625 107.049004 35617.679688 108.044296 74927.109375 116.0494 27111.589844 122.059998 68178.71875 132.044296 170451.421875 134.059998 846501.6875 149.070694 22670.269531 150.054901 128018.140625 151.086502 50776.75 160.039307 47782.601562 177.065796 175927.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013933915 PEPMASS=390.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Reproterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3 INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933915 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933915 SCANS=134 52.917801 14417.639648 52.918999 9932.410156 52.920101 4752.640137 154.676804 3279.669922 192.1017 16864.759766 221.103104 29984.720703 248.114594 1920.540039 250.129105 5630.740234 372.166809 60130.171875 390.177612 97321.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013933916 PEPMASS=390.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Reproterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3 INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933916 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933916 SCANS=135 58.064899 7320.850098 152.070496 14937.339844 164.070404 15858.25 166.085999 6791.839844 192.101807 241490.75 221.103302 438301.875 248.114395 29740.970703 250.130005 11901.219727 372.166901 37163.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013933917 PEPMASS=390.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Reproterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3 INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933917 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933917 SCANS=136 109.075699 29715.080078 136.0867 61698.308594 137.059494 18092.099609 164.069901 34870.960938 164.082306 29875.949219 177.113403 18934.679688 192.1017 197595.921875 193.071899 34746.679688 211.082306 21383.390625 221.103195 511581.0 248.113998 13430.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013933918 PEPMASS=390.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Reproterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3 INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933918 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933918 SCANS=137 52.9179 15391.830078 68.049202 12833.509766 69.044403 21580.810547 81.044403 11774.389648 107.048798 14540.549805 109.075798 97737.71875 136.0755 18135.150391 136.0867 137179.09375 137.059402 39297.601562 148.086594 51382.800781 164.069794 14234.55957 164.081894 87165.898438 177.113297 38887.710938 180.064102 18216.310547 182.0923 12369.040039 192.101807 55687.441406 193.072006 69651.101562 211.082504 36685.800781 221.103394 218351.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013933919 PEPMASS=390.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Reproterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3 INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933919 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933919 SCANS=138 41.038399 6412.049805 42.0336 12887.410156 52.917301 8363.519531 52.9193 21078.140625 54.033699 6280.189941 68.049202 24741.75 69.044502 42542.261719 80.049301 6667.379883 81.044403 57737.441406 82.064903 10717.44043 91.054001 8382.519531 93.044296 7430.049805 94.064903 5903.839844 95.047997 11233.540039 95.060097 8411.919922 107.048897 27845.990234 108.055397 25557.75 109.039398 11594.330078 109.064499 8920.730469 109.075798 122987.507812 110.071098 12090.700195 119.048897 8256.709961 119.059898 6874.790039 120.055397 11042.629883 122.071198 12317.05957 123.043602 18137.490234 124.050499 5322.319824 134.070999 9804.240234 135.055298 8147.509766 135.066406 19727.189453 136.050598 12721.05957 136.075607 12674.910156 136.086807 96148.9375 137.059402 33629.871094 137.070694 6372.660156 148.0867 72069.960938 149.081802 7855.120117 152.045395 5969.5 162.089798 6828.5 164.081802 55988.519531 177.113693 15595.75 180.064102 19133.179688 192.102097 6816.439941 193.071899 52924.601562 211.082306 16318.860352 221.103394 41713.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013933920 PEPMASS=390.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Reproterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3 INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933920 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933920 SCANS=139 41.038399 10182.139648 42.0336 20195.029297 52.917198 8583.480469 52.918201 10291.0 52.919399 8628.169922 54.0336 15081.469727 68.036598 9721.419922 68.049202 31781.730469 68.996902 5876.52002 69.044403 47261.589844 80.049202 12431.089844 81.044403 96617.039062 82.064796 15915.019531 91.054001 17741.539062 93.044403 10863.530273 94.039703 9336.160156 94.064796 7181.870117 95.047897 23632.789062 95.059998 12507.030273 107.048798 33991.710938 107.059898 8663.410156 108.055397 35112.769531 109.039398 6097.060059 109.064102 6879.700195 109.075798 100958.703125 110.059898 5257.580078 110.070999 8429.879883 119.0597 7055.790039 120.055298 19820.660156 122.071098 8867.540039 123.043602 13981.679688 124.0504 6837.580078 134.070999 15766.919922 135.055099 9439.089844 135.066299 26410.0 136.050507 10792.980469 136.075699 8377.860352 136.0867 38773.179688 137.059204 13436.709961 137.070404 6645.830078 148.086594 50620.621094 149.047104 6288.089844 161.081802 6365.609863 162.089798 5928.029785 164.081696 12066.980469 180.063797 9343.05957 193.071899 17526.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013933921 PEPMASS=390.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Reproterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3 INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933921 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933921 SCANS=140 68.049103 18523.689453 69.044403 22112.210938 81.044403 47046.148438 107.048798 15443.450195 108.055397 18447.919922 109.075699 69438.65625 135.066406 18900.730469 136.086594 69290.132812 137.059402 21879.880859 147.671295 13607.879883 147.677994 20014.980469 147.695099 13504.120117 147.701401 17860.019531 148.086807 36246.28125 164.069595 15465.299805 164.082108 36167.421875 177.113205 19583.509766 180.063797 12779.290039 192.1017 122832.820312 193.071793 47593.300781 211.082504 43424.308594 221.103195 489241.15625 248.114304 21348.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013933922 PEPMASS=241.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirbuterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1 INCHI=InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3 INCHIAUX=VQDBNKDJNJQRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933922 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933922 SCANS=141 52.917999 12959.30957 122.059502 9468.44043 148.075302 20553.560547 149.070496 47898.058594 149.079407 20248.349609 156.065308 32452.150391 167.081299 332739.40625 185.091797 287230.375 223.147903 68505.203125 241.1548 634721.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013933923 PEPMASS=241.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirbuterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1 INCHI=InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3 INCHIAUX=VQDBNKDJNJQRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933923 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933923 SCANS=142 57.069599 40988.191406 121.075798 64452.390625 122.059799 229162.25 138.054901 35663.648438 148.0755 48176.078125 149.070801 565267.875 149.079605 22145.740234 156.065506 25184.669922 167.081406 572435.25 185.091995 116725.0625 241.154694 27613.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013933924 PEPMASS=241.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirbuterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1 INCHI=InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3 INCHIAUX=VQDBNKDJNJQRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933924 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933924 SCANS=143 52.918301 10207.269531 52.919102 7337.180176 57.069698 61349.410156 80.049301 78481.328125 94.064903 67191.210938 104.049599 4894.859863 108.044197 24617.039062 109.052002 11450.179688 110.059998 5128.509766 121.066002 9118.650391 121.075897 197763.296875 122.059898 667028.9375 131.067993 5715.720215 132.044205 11935.589844 138.054794 40678.011719 148.075607 23297.710938 149.070908 465475.15625 167.081497 71523.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013933925 PEPMASS=241.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirbuterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1 INCHI=InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3 INCHIAUX=VQDBNKDJNJQRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933925 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933925 SCANS=144 52.919601 12346.980469 53.0383 11166.740234 57.069599 59990.078125 80.049103 159510.90625 94.064796 294542.625 104.049301 18553.859375 108.044403 14963.280273 109.052002 20939.839844 121.065903 13857.679688 121.075699 162206.796875 122.0597 652628.0 138.054596 19322.849609 149.070602 132946.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013933926 PEPMASS=241.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirbuterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1 INCHI=InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3 INCHIAUX=VQDBNKDJNJQRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933926 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933926 SCANS=145 42.0336 10398.389648 52.917599 13467.070312 52.919998 10483.490234 53.038399 37276.769531 57.069599 41847.019531 67.054001 19293.210938 80.049202 175114.421875 91.054298 10591.370117 94.064903 524758.8125 95.048897 19584.339844 96.044296 9061.259766 104.049301 18724.449219 109.0522 20203.259766 121.075798 67126.820312 122.059898 340950.96875 149.070801 18238.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013933927 PEPMASS=241.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirbuterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1 INCHI=InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3 INCHIAUX=VQDBNKDJNJQRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933927 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933927 SCANS=146 41.038399 14099.990234 42.0336 16677.369141 53.0383 65621.109375 57.069599 28128.759766 67.053902 29874.689453 77.0383 20333.699219 80.049103 138333.15625 93.0569 36098.128906 94.064796 528387.6875 95.048698 32953.289062 96.044098 15393.530273 109.052002 14047.620117 122.0597 101291.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013933928 PEPMASS=241.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pirbuterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1 INCHI=InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3 INCHIAUX=VQDBNKDJNJQRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933928 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933928 SCANS=147 51.0228 12032.19043 53.038399 38437.75 57.069698 32203.720703 67.0541 16050.080078 77.038399 7848.529785 80.049202 112257.429688 93.057098 22201.330078 94.064903 262494.5625 95.048897 14082.320312 104.0495 11352.75 109.052299 13638.219727 121.075897 84098.671875 122.059898 331960.8125 138.055099 11831.5 147.668304 21636.679688 147.678101 25007.519531 147.699493 24671.300781 147.709305 18193.230469 149.070908 113788.617188 END IONS BEGIN IONS TITLE=CCMSLIB00013933929 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933929 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933929 SCANS=148 52.9175 8231.009766 52.9188 10793.679688 52.919601 6257.870117 52.9202 1200.109985 107.041199 809.890015 107.049004 135945.015625 135.069107 687.330017 135.080307 803235.375 152.070496 81043.890625 162.090897 755.719971 164.106903 14916.019531 170.080994 14211.540039 286.144012 131017.898438 304.15451 333757.6875 304.189087 577.890015 END IONS BEGIN IONS TITLE=CCMSLIB00013933930 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933930 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933930 SCANS=149 52.916599 1343.839966 52.9175 4155.859863 52.918499 5244.299805 52.9193 1042.530029 52.9198 4046.52002 107.0411 4041.669922 107.049004 1077534.125 107.0569 1217.130005 125.0597 8097.439941 135.080399 1594367.75 137.059296 989.77002 150.091705 1109.160034 152.070602 189607.28125 154.676605 1161.180054 162.091202 2475.570068 164.107193 16094.669922 170.081696 2523.330078 286.144806 10701.179688 304.155487 4583.609863 END IONS BEGIN IONS TITLE=CCMSLIB00013933931 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933931 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933931 SCANS=150 41.038502 1437.430054 52.9174 7801.350098 52.918598 8631.719727 52.919399 8053.649902 52.920101 2217.72998 77.038498 4611.390137 79.0541 8055.120117 95.049004 10958.780273 106.776398 1109.319946 107.049004 2226742.5 107.322701 1297.930054 109.064796 2767.300049 110.060204 1820.880005 117.070198 1161.069946 125.059601 49462.789062 135.069794 1266.26001 135.080399 517792.03125 137.059402 2714.050049 150.092102 848.679993 152.070602 109511.59375 154.6633 1726.48999 154.675995 744.789978 164.107498 685.23999 END IONS BEGIN IONS TITLE=CCMSLIB00013933932 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933932 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933932 SCANS=151 41.038399 4148.129883 51.0228 767.859985 52.917 1524.300049 52.917702 10272.820312 52.918598 7098.299805 52.919498 6661.509766 52.9202 1317.670044 55.017799 563.51001 68.996902 910.380005 77.038399 20711.460938 79.0495 785.590027 79.054001 48393.589844 91.054001 6188.919922 95.042801 503.350006 95.048897 44208.589844 105.044701 1600.650024 105.069504 529.409973 106.776703 1208.01001 107.048897 2516672.25 107.323502 829.22998 109.064598 3190.879883 110.036301 560.01001 110.059998 3135.209961 115.054199 6458.870117 117.069901 2713.699951 120.056801 1800.449951 125.059601 63673.300781 135.043793 3900.149902 135.080307 92684.0 152.070496 24897.490234 154.662399 839.23999 154.677597 1189.069946 END IONS BEGIN IONS TITLE=CCMSLIB00013933933 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933933 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933933 SCANS=152 41.038399 4901.629883 51.0228 2732.870117 52.916801 2317.649902 52.9179 11521.910156 52.918999 9207.759766 52.919899 4215.850098 55.0177 3231.639893 68.996902 3442.550049 77.034103 981.849976 77.0383 79930.867188 79.054001 125178.171875 84.080597 1559.380005 91.054001 19647.019531 95.048897 138503.734375 105.044601 9784.69043 105.069504 2039.359985 107.048897 2279665.75 107.324203 1020.369995 109.064499 1374.339966 110.036102 3693.350098 110.059898 2205.620117 115.0541 14564.049805 117.069901 946.23999 120.056702 9993.490234 125.059502 29227.310547 135.080307 11026.759766 152.070801 2098.419922 154.677902 1114.119995 END IONS BEGIN IONS TITLE=CCMSLIB00013933934 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933934 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933934 SCANS=153 41.038399 5423.419922 51.022701 11206.959961 52.917301 6806.089844 52.918098 2903.810059 52.918999 11279.169922 52.9198 6219.680176 53.038502 2265.399902 55.017601 11219.019531 65.038399 3854.790039 67.0541 1431.550049 68.996803 5841.580078 77.033798 1322.150024 77.0383 190618.84375 79.049301 547.27002 79.054001 194437.28125 79.059196 714.049988 81.033302 1698.949951 84.080498 750.530029 91.048401 807.960022 91.054001 38417.480469 94.0411 1755.390015 95.042999 748.27002 95.048897 307005.5625 105.044502 34808.660156 105.069603 757.549988 106.774902 713.460022 107.048897 1708689.25 107.323502 653.669983 110.036003 7680.5 110.059998 677.159973 115.0541 21085.230469 119.049004 2436.469971 120.056801 15738.219727 123.044197 600.809998 125.059601 8056.100098 154.662796 1235.670044 END IONS BEGIN IONS TITLE=CCMSLIB00013933935 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenoterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933935 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933935 SCANS=154 50.014999 3311.01001 51.0228 29261.580078 53.038502 2788.25 55.0177 11067.700195 65.038399 6790.02002 68.996902 3317.350098 77.038399 213161.96875 79.054001 96622.710938 81.033501 2638.139893 89.038399 1340.920044 91.054001 33856.171875 94.041298 1796.030029 95.049004 221880.546875 105.044601 23545.330078 107.049004 1763523.0 110.036201 4571.680176 115.054199 14138.019531 119.049004 6109.129883 120.0569 7778.649902 125.0597 31074.310547 135.0439 1501.369995 135.080399 160569.984375 147.662903 3342.169922 147.667801 14379.759766 147.676193 21839.529297 147.680893 2038.109985 147.697403 23233.060547 147.706497 18274.779297 147.712997 3558.850098 152.070602 36105.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013933936 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ractopamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3 INCHIAUX=YJQZYXCXBBCEAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933936 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933936 SCANS=155 46.616798 156.270004 48.458302 178.660004 52.917198 4600.930176 52.9179 6869.680176 52.918701 6176.339844 52.919498 7488.629883 52.920101 1683.709961 58.064899 19462.220703 72.918404 153.020004 89.730598 201.440002 91.054298 757.159973 95.048897 169.289993 105.069801 833.330017 105.2836 154.839996 107.049103 83972.203125 119.049103 2152.860107 120.502701 167.589996 121.064697 236978.71875 121.073997 318.959991 126.190903 185.360001 133.064697 9049.160156 134.431503 151.449997 135.069305 727.75 135.080307 38803.03125 136.064606 332.279999 136.075699 100339.90625 136.086594 277.850006 148.075699 1663.900024 148.382294 284.899994 149.083405 8679.75 149.095993 2135.340088 150.078903 450.269989 150.091202 51828.148438 150.104904 164.929993 151.075195 15054.519531 152.094101 395.890015 152.106796 73845.140625 152.119705 187.860001 154.662704 885.73999 154.676895 1271.579956 159.155594 155.460007 164.106995 1218555.75 173.0961 427.269989 190.122498 16650.460938 191.130707 402.75 208.131699 178.649994 209.057495 201.850006 211.729599 198.779999 219.316406 152.050003 235.341202 214.610001 284.16449 1509480.125 284.200806 522.820007 285.167511 843.799988 302.090912 1015.130005 302.174988 382686.125 302.208099 557.030029 303.082306 173.399994 END IONS BEGIN IONS TITLE=CCMSLIB00013933937 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ractopamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3 INCHIAUX=YJQZYXCXBBCEAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933937 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933937 SCANS=156 58.064999 74373.53125 79.0541 17527.740234 84.080704 13878.44043 91.053902 55755.671875 95.049103 28883.119141 105.069801 45980.039062 107.049004 1335481.125 108.0569 12638.169922 119.048897 103121.242188 121.064598 1193533.25 133.064804 150064.734375 135.069 16814.519531 135.080399 381650.78125 136.0755 745432.1875 148.075699 39747.828125 149.083496 114323.71875 150.091293 515039.4375 151.075394 34673.410156 152.106995 38573.269531 164.106995 994426.75 173.0961 16938.669922 190.122696 116456.28125 191.130402 15784.580078 284.164703 373803.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013933938 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ractopamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3 INCHIAUX=YJQZYXCXBBCEAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933938 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933938 SCANS=157 40.189301 81.480003 40.238602 66.620003 40.473499 81.690002 40.5196 71.860001 40.572601 67.57 40.709202 69.059998 40.716702 71.949997 40.776199 65.230003 40.777302 67.099998 40.786598 71.980003 40.799801 71.169998 40.9603 70.5 41.012199 76.540001 41.038399 10214.679688 41.0401 95.099998 41.217999 76.620003 41.353802 69.239998 41.439301 76.650002 41.539501 67.550003 41.5942 74.300003 41.615898 89.379997 41.680099 68.940002 41.693401 69.199997 41.694801 68.589996 41.7005 82.57 41.7994 68.339996 41.878201 71.089996 41.910599 79.309998 41.914902 82.419998 42.033699 4834.910156 42.0984 75.709999 42.204899 72.040001 42.224602 73.730003 42.246101 77.519997 42.3255 68.099998 42.439999 80.400002 42.464802 90.160004 42.476101 69.989998 42.524101 77.470001 42.578899 77.410004 42.6171 75.650002 42.629601 68.5 42.802299 75.410004 42.837502 74.730003 42.849098 74.970001 42.967899 65.400002 43.0177 7411.100098 43.041599 367.730011 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79.330002 45.768501 74.199997 45.895599 84.139999 46.0947 72.690002 46.1772 76.610001 46.2658 71.360001 46.376598 71.879997 46.544899 70.800003 46.557301 69.790001 46.5896 66.68 46.599899 73.080002 46.639801 77.099998 46.687199 76.32 46.794899 76.93 46.8605 76.129997 46.874599 73.110001 46.9002 70.400002 46.902802 78.800003 46.908901 79.959999 46.9198 82.800003 46.947102 71.459999 46.965401 71.809998 46.990101 76.769997 47.093102 69.18 47.121899 82.150002 47.150398 92.540001 47.269699 69.68 47.379101 71.029999 47.636799 93.620003 47.645 73.559998 47.651199 74.660004 47.702702 79.989998 47.710098 74.870003 47.752201 72.580002 47.759701 74.940002 47.765202 76.669998 47.834499 74.910004 47.8578 75.5 47.922298 78.400002 48.114899 91.940002 48.142101 76.480003 48.252998 77.82 48.287899 80.239998 48.606899 77.870003 48.709301 71.660004 48.7202 73.959999 48.8293 76.830002 49.0508 74.93 49.083 74.940002 49.123001 85.199997 49.139599 74.330002 49.188301 73.75 49.2882 82.809998 49.294498 67.43 49.323502 73.779999 49.355099 74.879997 49.404701 72.620003 49.4282 77.199997 49.522701 75.660004 49.5392 69.339996 49.562401 73.480003 49.572601 66.849998 49.606998 80.43 49.715801 65.790001 49.843102 70.870003 49.9109 71.540001 50.0592 71.480003 50.074799 72.349998 50.078999 73.900002 50.132 74.169998 50.236099 75.690002 50.285 81.110001 50.365601 88.900002 50.4002 67.269997 50.419399 85.290001 50.577 80.730003 50.607601 88.339996 50.678101 80.790001 50.740601 69.769997 50.800301 73.540001 50.863701 69.389999 50.9631 67.730003 51.0229 1125.48999 51.0574 71.629997 51.116001 75.25 51.396 72.470001 51.419601 78.779999 51.481899 80.050003 51.552601 86.050003 51.784901 72.279999 51.949699 69.410004 51.962101 68.989998 52.069698 88.5 52.114498 83.309998 52.217201 80.519997 52.234299 76.209999 52.292 68.669998 52.318001 78.800003 52.397701 72.589996 52.5802 71.220001 52.606499 68.529999 52.626801 87.620003 52.647301 78.690002 52.732399 87.309998 52.9105 76.260002 52.9174 6807.319824 52.9184 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89.470001 312.662903 80.849998 END IONS BEGIN IONS TITLE=CCMSLIB00013933939 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ractopamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3 INCHIAUX=YJQZYXCXBBCEAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933939 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933939 SCANS=158 41.038399 12956.969727 42.0336 8064.040039 43.017601 13130.589844 51.0228 7097.959961 52.9179 9566.910156 52.9188 8961.839844 55.017601 11773.5 56.049198 20797.080078 57.033298 6919.189941 58.064899 61729.03125 65.038399 12898.360352 77.0383 134001.671875 79.054001 188443.125 81.069702 6981.209961 84.080498 8765.410156 91.053902 857610.5 93.069603 86682.421875 95.048897 298350.59375 103.054001 82524.257812 105.044502 20812.689453 105.069702 452597.90625 107.048897 2971928.75 108.056702 47897.328125 109.064598 45445.101562 115.0541 31581.130859 117.069702 7677.560059 118.064903 30170.330078 119.048897 223608.203125 121.064598 624478.5625 131.048996 13297.219727 132.0569 8239.360352 133.052597 20716.039062 133.064697 206012.625 134.059998 8830.179688 135.067795 31439.880859 135.080307 51923.71875 136.0755 153720.28125 145.064804 7968.97998 146.059998 9143.80957 147.067902 8867.19043 148.075699 26391.740234 149.083496 48247.601562 150.091293 75544.132812 160.075699 8532.240234 162.0914 7372.27002 176.107101 7040.859863 END IONS BEGIN IONS TITLE=CCMSLIB00013933940 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ractopamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3 INCHIAUX=YJQZYXCXBBCEAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933940 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933940 SCANS=159 41.038399 12742.469727 42.0336 10432.959961 43.017601 17820.580078 51.022701 26610.0 52.918301 8564.889648 55.017601 20696.300781 56.049198 17222.759766 58.064899 43764.261719 65.0383 40809.390625 77.0383 305213.5625 79.053902 318851.71875 81.069603 11889.129883 91.054001 1055432.125 93.069702 91597.992188 94.0411 10110.610352 95.048897 543479.8125 103.054001 175021.875 105.044502 56018.898438 105.069603 386423.84375 107.048897 2573539.5 108.056602 31753.539062 109.064598 34396.351562 115.054001 48941.359375 117.057098 9139.19043 118.064903 23215.080078 119.049004 93463.710938 121.064598 247571.296875 131.048904 20261.880859 132.056793 8414.700195 133.052094 23400.720703 133.064606 72457.632812 134.059799 10203.200195 135.067596 26978.970703 135.0802 10829.980469 136.075607 26978.439453 146.059799 11922.620117 148.0755 17001.160156 149.083298 12822.660156 150.091095 10578.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013933941 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ractopamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3 INCHIAUX=YJQZYXCXBBCEAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933941 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933941 SCANS=160 41.038399 10620.070312 42.033699 12296.519531 43.0177 21309.689453 51.0228 69232.5625 52.9188 10272.040039 55.0177 33910.390625 56.049301 11166.150391 58.064999 26445.429688 65.038399 104090.351562 77.038399 546595.375 79.054001 390833.875 81.069702 10337.599609 91.054001 1105246.875 93.069702 57198.160156 94.041199 24208.669922 95.049004 884585.1875 103.0541 209858.453125 105.044601 101503.023438 105.069801 205011.265625 107.049004 2090550.625 108.0569 14039.830078 109.064697 19206.609375 115.054199 55115.128906 117.057198 15820.730469 118.065102 13634.740234 119.049004 38833.691406 120.044296 7378.810059 121.064697 84862.109375 131.049194 20357.390625 133.052307 18932.189453 133.064804 18909.779297 134.060104 10949.379883 135.067795 16277.030273 146.060104 10934.429688 148.075806 8420.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013933942 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ractopamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3 INCHIAUX=YJQZYXCXBBCEAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933942 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933942 SCANS=161 50.0149 14771.219727 51.022701 114123.601562 55.017601 32747.820312 58.064899 34789.320312 65.0383 114507.828125 77.0383 511255.8125 79.054001 229101.953125 91.054001 772762.0625 93.069603 48065.078125 94.0411 19754.199219 95.048897 612537.5625 103.054001 109521.84375 105.044601 71857.921875 105.069702 231833.0625 107.048897 2230821.75 108.056702 24945.359375 109.064697 24778.929688 115.0541 38571.839844 118.065002 19154.279297 119.049004 155237.21875 121.064598 498763.6875 131.049103 15797.169922 133.052505 16717.880859 133.064697 139571.125 135.067902 21362.880859 135.080307 67224.226562 136.0755 202254.875 147.673203 15011.700195 147.696304 14835.169922 147.703903 13728.589844 148.075699 23647.169922 149.083496 40873.199219 150.091293 104436.0 164.106903 15938.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013933943 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenisopenterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3 INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933943 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933943 SCANS=162 43.054199 6579.439941 52.916901 1646.550049 52.917301 1462.780029 52.917999 7987.049805 52.918499 7572.709961 52.9193 5639.140137 52.919701 2189.459961 71.085503 53102.730469 131.060394 10956.719727 132.068207 43864.160156 167.037201 31041.539062 168.044907 22698.509766 173.987305 1965.630005 203.013702 5041726.0 221.024399 35972.160156 273.092102 938528.0 291.102509 454850.0 291.138885 1275.160034 END IONS BEGIN IONS TITLE=CCMSLIB00013933944 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenisopenterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3 INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933944 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933944 SCANS=163 41.038502 45793.320312 43.0541 116715.890625 52.9174 5547.25 52.918098 3227.219971 52.9188 5136.709961 52.9193 616.02002 52.9198 4882.189941 60.044399 1464.23999 71.081398 3864.02002 71.085297 231367.8125 104.049698 734.950012 131.049103 1179.810059 131.060196 289180.5 132.0681 923872.5625 140.026505 7260.709961 151.018402 9745.719727 167.020493 1362.73999 167.036896 473859.5 168.028503 1388.939941 168.0448 456032.40625 173.987 1306.560059 185.987106 65127.378906 202.299194 1775.52002 203.013596 4682536.5 203.731094 1567.26001 221.0242 54651.890625 273.092285 16476.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013933945 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenisopenterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3 INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933945 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933945 SCANS=164 41.038502 100439.96875 43.0541 159066.546875 71.085403 191094.109375 131.060303 655889.4375 132.0681 2639753.0 140.026199 60168.960938 151.018295 109136.53125 167.037003 874532.9375 168.0448 1942257.0 185.987198 126784.132812 203.013702 1104374.375 221.024307 40870.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013933946 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenisopenterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3 INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933946 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933946 SCANS=165 41.038399 142003.765625 43.0541 154075.21875 71.085297 95508.007812 104.049301 59267.898438 131.060303 558802.6875 132.0681 2723033.0 133.075897 134812.84375 140.026001 256555.046875 151.018204 231701.265625 167.037003 760151.875 168.0448 2360373.0 185.987106 50048.289062 203.013702 86054.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013933947 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenisopenterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3 INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933947 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933947 SCANS=166 41.038399 154862.734375 43.054001 136299.59375 104.049301 212866.53125 105.057098 99689.390625 106.064903 85183.15625 131.060196 484802.03125 132.067993 2333905.0 133.075897 348568.5625 140.026001 741466.3125 141.033798 65217.261719 151.018204 258512.265625 152.026001 61310.261719 167.037003 580377.3125 168.0448 1392216.75 173.987198 40796.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013933948 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenisopenterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3 INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933948 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933948 SCANS=167 41.038399 174041.109375 43.0541 125492.890625 104.049301 491860.28125 105.057098 280372.3125 106.065002 268921.84375 131.060303 573107.25 132.0681 1923907.375 133.075897 397508.125 140.026001 1301676.75 151.018204 258322.375 167.036896 384567.65625 168.0448 505265.375 END IONS BEGIN IONS TITLE=CCMSLIB00013933949 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Clenisopenterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3 INCHIAUX=KWAPEXIWYNEGAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933949 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933949 SCANS=168 77.038399 109083.25 95.049004 83074.648438 104.049301 462731.59375 105.057198 156937.484375 106.065002 157358.984375 131.060303 663360.75 132.0681 2362089.5 133.075897 198555.375 140.026093 754789.3125 151.018295 227713.015625 167.037003 714255.8125 168.0448 1677146.125 203.013794 400377.625 END IONS BEGIN IONS TITLE=CCMSLIB00013933950 PEPMASS=226.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbutaline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 INCHIAUX=XWTYSIMOBUGWOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933950 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933950 SCANS=169 52.917099 2230.600098 52.917599 4766.759766 52.918499 6828.240234 52.919201 6261.910156 52.919899 4223.589844 57.066799 1108.640015 57.069901 45654.570312 68.997498 467.220001 86.096397 3674.350098 107.049301 5487.279785 109.064903 1556.25 110.060204 1224.969971 125.0597 48234.640625 135.044098 2919.169922 151.609497 1147.319946 152.070602 3899949.75 152.534805 1477.550049 153.073898 10198.5 170.065094 668.340027 170.081207 515083.15625 208.110901 554.809998 208.133194 132881.40625 226.143799 1565330.875 227.146805 5607.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013933951 PEPMASS=226.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbutaline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 INCHIAUX=XWTYSIMOBUGWOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933951 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933951 SCANS=170 41.038399 16720.830078 57.069599 259610.109375 86.096298 4836.509766 107.049004 164993.703125 108.044296 4885.490234 109.064697 46144.21875 110.059898 50007.769531 125.059601 731009.625 134.060104 11478.44043 135.044006 92087.882812 152.070602 4680550.5 153.074005 13600.009766 170.081299 39380.808594 226.144196 19927.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013933952 PEPMASS=226.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbutaline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 INCHIAUX=XWTYSIMOBUGWOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933952 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933952 SCANS=171 41.038399 34905.878906 57.069599 339614.6875 68.996902 46609.179688 79.054001 61463.730469 84.080597 54918.921875 106.065002 24510.849609 107.049004 1183266.25 109.064598 106612.710938 110.059898 154700.515625 125.059601 1846820.625 134.059998 64389.128906 135.044006 192278.59375 152.070602 1484775.0 END IONS BEGIN IONS TITLE=CCMSLIB00013933953 PEPMASS=226.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbutaline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 INCHIAUX=XWTYSIMOBUGWOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933953 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933953 SCANS=172 41.038399 49140.488281 42.033699 5646.560059 43.0177 4871.279785 52.917599 6988.359863 52.918499 7682.669922 52.919498 5803.140137 53.038399 3144.27002 55.0177 4065.790039 57.069599 292383.96875 65.038399 6370.129883 67.041397 3609.26001 67.054001 14970.480469 68.049202 9161.209961 68.996803 155340.234375 70.028503 8633.429688 77.0383 92308.070312 79.054001 245509.3125 80.049301 3919.530029 81.033302 7528.890137 81.069603 16236.080078 82.064903 45417.660156 84.080498 88339.6875 89.038498 2408.909912 91.054001 20259.990234 92.049202 3710.409912 94.041199 4734.02002 95.048897 126084.71875 96.080498 3667.649902 97.064598 23402.330078 105.044601 10310.469727 106.065002 39359.78125 107.049004 2077393.375 108.044197 7827.220215 108.0522 3631.810059 109.028297 8513.009766 109.052002 4344.879883 109.064598 50297.78125 110.036102 120267.820312 110.059799 133988.71875 111.0439 1952.829956 116.049301 6876.149902 117.057297 2530.959961 123.0439 23981.919922 124.075699 7099.189941 125.059601 1084823.625 134.059998 55999.871094 135.044006 76307.21875 135.054993 9063.030273 152.070602 169452.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013933954 PEPMASS=226.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbutaline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 INCHIAUX=XWTYSIMOBUGWOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933954 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933954 SCANS=173 41.038399 57423.601562 42.033699 10917.679688 43.0177 12035.549805 51.0228 10109.549805 52.917599 6264.430176 52.9188 5945.97998 53.038399 8642.910156 55.0177 20111.630859 55.0541 4587.870117 57.069698 202898.1875 65.038399 18675.830078 67.041496 13960.980469 67.054001 24593.439453 68.049301 12925.370117 68.996902 224070.125 70.028603 6296.109863 77.038399 287312.875 79.054001 368806.1875 80.049301 8694.900391 81.033302 17964.619141 81.069702 7051.140137 82.064903 36888.601562 84.080597 50680.628906 89.038399 13706.370117 91.0541 17245.560547 92.049301 6657.629883 94.041199 7276.240234 95.049004 439845.84375 97.064598 14542.150391 105.044601 50315.710938 106.065002 23993.830078 107.049004 1700863.625 109.064796 9675.419922 110.036102 250152.15625 110.059898 66062.507812 116.049301 10161.759766 117.057404 5098.390137 123.043999 36192.761719 125.059601 287658.09375 133.052307 4998.950195 134.059998 20747.509766 135.044098 10008.19043 147.6716 4916.859863 147.679092 4883.709961 147.695999 5134.359863 147.703598 5962.75 152.070694 7272.220215 END IONS BEGIN IONS TITLE=CCMSLIB00013933955 PEPMASS=226.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbutaline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 INCHIAUX=XWTYSIMOBUGWOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933955 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933955 SCANS=174 41.038399 75141.90625 42.033699 17709.789062 43.0177 21809.689453 51.0228 60005.519531 53.038399 27955.759766 55.0177 56891.851562 57.069698 131461.171875 65.038399 41006.878906 67.041397 26815.869141 67.054001 32541.509766 68.996902 289409.375 77.0383 582012.875 79.054001 349090.34375 81.033302 38397.058594 82.0411 23682.400391 82.064903 21470.580078 89.038399 38055.339844 95.048897 896584.3125 105.044601 107191.617188 107.049004 1045662.125 110.036102 360498.40625 110.059799 26271.220703 123.0439 35321.691406 125.059601 59690.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013933956 PEPMASS=226.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Terbutaline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 INCHI=InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 INCHIAUX=XWTYSIMOBUGWOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933956 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933956 SCANS=175 51.022701 127835.796875 55.017601 30400.0 57.069599 189328.921875 68.996803 201847.625 77.0383 287113.5 79.054001 202754.265625 81.033302 30205.279297 84.080597 43953.5 95.048897 431524.21875 105.044601 55640.289062 107.049004 1315681.125 109.064598 39944.570312 110.036102 176838.125 110.059898 90663.179688 125.059601 781763.8125 134.059998 37258.890625 135.044006 65978.242188 152.070602 250682.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013933957 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenpenterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-18H,4,7,16H2,1-3H3 INCHIAUX=QVBOTMGSBYXVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933957 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933957 SCANS=176 41.084702 528.609985 42.934799 554.299988 46.2365 510.179993 49.833199 560.059998 50.703499 532.429993 51.662201 507.459991 52.399601 567.27002 52.917301 4505.879883 52.917801 3746.72998 52.9184 10712.650391 52.918999 3958.040039 52.9198 4263.439941 52.9203 2265.27002 55.473701 560.619995 60.0443 625.280029 63.4865 503.619995 71.085503 50089.640625 74.909103 566.47998 76.498703 506.119995 80.232101 528.409973 101.149696 545.929993 114.190903 511.679993 114.674599 520.27002 115.392998 679.890015 123.666 527.659973 131.060303 11123.290039 132.068298 43794.730469 146.736404 550.219971 150.008606 646.080017 154.662292 1613.869995 167.037201 30257.779297 168.045105 22257.570312 173.987503 1220.219971 185.985901 1481.089966 203.013702 4805828.5 221.024399 35108.019531 272.467102 546.960022 273.092102 894455.1875 275.655914 503.279999 291.1026 442962.9375 291.135712 1439.849976 291.181213 563.330017 292.632996 612.039978 END IONS BEGIN IONS TITLE=CCMSLIB00013933958 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenpenterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-18H,4,7,16H2,1-3H3 INCHIAUX=QVBOTMGSBYXVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933958 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933958 SCANS=177 41.038502 46654.089844 43.0522 750.909973 43.0541 114841.101562 52.916698 946.690002 52.9175 2379.310059 52.918098 4435.649902 52.918499 1743.290039 52.919201 5593.470215 52.919899 2884.040039 52.9207 1475.839966 52.9217 445.350006 60.044399 1020.169983 71.081398 2967.949951 71.085403 218818.546875 71.089996 998.440002 131.049301 2257.389893 131.060303 272343.875 131.070908 539.340027 132.0681 874290.1875 140.026398 7324.950195 151.018295 8551.700195 154.6633 605.880005 154.677399 763.039978 167.037003 436663.375 168.044907 429354.65625 168.059799 1211.709961 173.988007 2225.669922 185.987198 61674.71875 202.298401 704.76001 203.013794 4382498.5 203.7323 930.460022 221.024399 49384.070312 273.092102 14753.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013933959 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenpenterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-18H,4,7,16H2,1-3H3 INCHIAUX=QVBOTMGSBYXVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933959 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933959 SCANS=178 41.036701 1134.77002 41.038502 97877.09375 43.0541 150702.375 52.916901 1347.699951 52.9175 6940.549805 52.918201 3224.47998 52.918701 6021.029785 52.919601 9453.610352 52.9202 956.150024 60.0443 1228.609985 71.081497 1147.890015 71.085403 183399.28125 71.089996 1179.48999 104.049599 5860.259766 131.049103 3579.469971 131.060303 629165.375 132.0681 2502320.0 133.076004 12156.419922 140.026093 56309.941406 141.034302 2142.73999 151.018295 104056.859375 152.026703 1584.0 154.663101 606.0 158.976303 565.77002 167.020599 2526.72998 167.037003 818402.0 168.0448 1832362.375 169.028702 711.349976 173.987396 2453.01001 176.002594 4204.990234 185.987198 119042.28125 189.982407 777.700012 190.9897 14062.820312 191.997604 639.26001 203.013702 1048634.375 221.024399 37478.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013933960 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenpenterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-18H,4,7,16H2,1-3H3 INCHIAUX=QVBOTMGSBYXVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933960 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933960 SCANS=179 41.038399 132253.0625 43.054001 146887.9375 52.917599 10925.530273 52.918598 8763.570312 52.9198 4769.5 55.0541 3431.909912 60.044201 1424.0 71.081497 1416.630005 71.085197 90557.742188 93.057198 1847.680054 104.049301 57429.5 105.057098 11147.910156 106.064903 9314.259766 113.0149 2778.300049 131.060196 524904.8125 132.067993 2610849.25 133.075806 128559.289062 140.026001 245411.828125 141.033798 26753.640625 150.0103 1818.97998 151.018204 223846.453125 152.026001 28774.0 153.021103 8969.660156 158.975693 1455.329956 160.979294 4983.879883 167.020401 2053.51001 167.037003 728089.5 168.0448 2256663.0 173.963104 1976.060059 173.987198 18147.890625 176.002502 2991.830078 185.987106 45968.320312 189.982101 11636.030273 190.989899 33050.25 191.997299 1613.040039 203.013702 82709.71875 221.024506 5584.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013933961 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenpenterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-18H,4,7,16H2,1-3H3 INCHIAUX=QVBOTMGSBYXVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933961 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933961 SCANS=180 41.038399 152550.921875 43.0541 129783.3125 104.049301 202089.3125 105.057098 95222.953125 106.065002 83519.117188 131.060303 457177.15625 132.0681 2237804.75 133.075897 337364.5625 140.026093 703415.0625 141.033905 65524.558594 151.018295 251429.5625 152.026093 57645.710938 153.021301 39156.039062 167.037003 554057.75 168.0448 1337811.75 END IONS BEGIN IONS TITLE=CCMSLIB00013933962 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenpenterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-18H,4,7,16H2,1-3H3 INCHIAUX=QVBOTMGSBYXVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933962 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933962 SCANS=181 41.038399 151899.265625 43.054001 107172.359375 77.038399 34164.328125 80.049202 28018.460938 95.048897 44270.898438 104.049301 423375.46875 105.057098 242330.484375 106.064903 227900.09375 113.015099 38401.601562 116.049301 41110.121094 117.057098 58357.730469 127.018204 33949.941406 131.060303 485649.25 132.0681 1664910.75 133.075897 344660.375 134.059906 58361.761719 140.026093 1104488.625 141.033798 59385.019531 151.018295 223244.0 152.026093 49351.160156 153.021301 67748.039062 160.979202 28439.189453 167.037003 328874.375 168.0448 439100.0 173.987198 48849.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013933963 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Clenpenterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C13H20Cl2N2O/c1-4-13(2,3)17-7-11(18)8-5-9(14)12(16)10(15)6-8/h5-6,11,17-18H,4,7,16H2,1-3H3 INCHIAUX=QVBOTMGSBYXVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933963 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933963 SCANS=182 71.085403 58981.238281 77.038399 94552.890625 89.038399 59287.058594 95.049004 74114.03125 104.0494 399628.46875 105.057198 138006.734375 106.065002 133198.5625 117.057198 53964.140625 131.060303 572955.8125 132.0681 2070722.875 133.075897 178178.40625 140.026093 649255.25 151.018295 195603.640625 167.037094 623155.9375 168.0448 1472526.5 185.987198 58780.21875 203.013794 356306.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013933964 PEPMASS=240.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salbutamol; Albuterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933964 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933964 SCANS=183 52.917301 4213.279785 52.917999 4805.160156 52.918598 5332.950195 52.919399 5365.350098 52.919998 2297.540039 57.07 34103.488281 77.039001 972.580017 91.054703 3013.290039 120.080902 6979.259766 121.064903 16698.630859 130.065201 19793.349609 133.052307 19207.5 148.075699 3834143.5 149.0793 3490.5 166.086197 1843804.5 204.138107 43904.121094 222.148804 2695946.25 223.150894 3436.75 240.159393 543275.875 END IONS BEGIN IONS TITLE=CCMSLIB00013933965 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salbutamol; Albuterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933965 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933965 SCANS=184 41.038399 15941.679688 57.069599 257392.5 91.054199 14758.360352 103.054001 21476.820312 106.064903 21921.470703 118.065102 14265.5 120.080597 105990.570312 121.064598 183193.484375 130.065002 179896.046875 131.049103 23774.939453 133.052094 161497.15625 136.075699 33111.601562 148.075699 7734872.5 166.086304 487655.1875 222.1492 96296.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013933966 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salbutamol; Albuterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933966 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933966 SCANS=185 41.038399 36049.421875 55.017601 42708.789062 57.069599 378383.15625 79.053902 116925.390625 80.049202 72258.703125 81.033203 31969.529297 91.054001 157542.8125 93.069603 172647.125 103.053902 167670.375 106.064903 101439.632812 118.064903 120817.796875 119.048897 48809.789062 120.080498 489495.4375 121.064499 1032398.375 130.064896 762238.9375 131.048904 126369.078125 133.052002 690514.8125 136.0755 68906.5625 148.0755 4179780.0 END IONS BEGIN IONS TITLE=CCMSLIB00013933967 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salbutamol; Albuterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933967 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933967 SCANS=186 41.038399 49626.75 55.0177 130048.273438 57.069698 341280.0625 77.038399 112162.109375 79.054001 355439.25 80.049301 154306.109375 81.033302 69971.078125 91.054001 619082.5625 93.069702 462745.21875 94.065002 49911.210938 95.049004 152281.859375 103.0541 436377.4375 105.057098 48617.75 106.065002 107003.359375 117.057198 54897.511719 118.065002 173551.984375 119.049103 57881.140625 120.080704 506047.0 121.064697 1235361.5 130.065094 816580.4375 131.049103 139753.375 133.052094 765273.5 148.075699 861510.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013933968 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salbutamol; Albuterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933968 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933968 SCANS=187 41.038399 60412.320312 55.017601 171380.765625 57.069599 237136.875 77.0383 320569.96875 79.054001 408702.03125 80.049202 198092.453125 81.033203 62484.808594 91.054001 1091370.125 93.069603 431545.71875 94.064903 51134.160156 95.048897 503804.34375 103.054001 551260.4375 105.044502 60166.289062 105.057098 108291.828125 106.064903 55119.550781 107.048897 55504.941406 117.057098 106221.421875 118.064903 127056.773438 120.080597 224190.65625 121.064598 584206.8125 130.064896 430474.5 131.048996 68243.789062 133.052002 461480.09375 146.059906 39542.699219 148.075607 93312.367188 END IONS BEGIN IONS TITLE=CCMSLIB00013933969 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salbutamol; Albuterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933969 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933969 SCANS=188 41.038502 62359.820312 51.0228 57766.960938 53.038399 41735.339844 55.0177 153412.046875 57.069698 138548.359375 65.038399 104070.460938 77.038399 531570.0625 78.046204 44030.148438 79.0541 267236.53125 80.049301 196953.703125 81.033302 37999.679688 91.0541 1199374.25 93.069801 204266.125 94.065002 37205.398438 95.049004 848036.5625 103.0541 415086.53125 104.049301 74856.046875 105.044601 97835.203125 105.057198 121918.03125 107.049004 74833.929688 117.057297 120524.367188 118.065002 87940.1875 120.080704 62345.328125 121.064796 178880.15625 130.065094 170714.75 133.0522 202513.484375 146.060104 32318.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013933970 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Salbutamol; Albuterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC=C(O)C(CO)=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933970 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933970 SCANS=189 51.0228 142046.875 55.0177 88563.65625 57.069698 181206.734375 65.038399 139917.9375 77.038399 333300.90625 79.0541 203464.5 80.049301 137043.015625 81.033302 37656.738281 91.0541 697051.375 93.069702 215986.8125 95.049004 447304.84375 103.0541 292688.8125 104.0494 46235.140625 105.044601 53791.738281 105.057198 58141.269531 106.065002 56806.628906 107.049103 47183.648438 117.057198 71899.078125 118.065002 112723.039062 120.080704 257588.59375 121.064697 617938.8125 130.065094 438586.53125 131.049103 69992.671875 133.0522 431798.25 148.075699 901264.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013933971 PEPMASS=385.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Megestrol acetate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 INCHIAUX=RQZAXGRLVPAYTJ-GQFGMJRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933971 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933971 SCANS=190 151.111603 17281.169922 161.0961 15969.259766 175.111893 23414.490234 187.111694 40372.441406 223.148102 38349.351562 224.156097 47148.199219 225.163803 42701.238281 241.158798 24110.470703 249.163605 26130.580078 255.174301 93410.117188 263.179291 25681.75 265.19519 172904.625 267.1745 438451.6875 281.190094 22512.710938 282.197998 43103.941406 283.205902 46507.949219 307.205902 48061.308594 325.2164 477221.71875 385.237488 316384.125 END IONS BEGIN IONS TITLE=CCMSLIB00013933972 PEPMASS=385.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Megestrol acetate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 INCHIAUX=RQZAXGRLVPAYTJ-GQFGMJRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933972 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933972 SCANS=191 43.0177 34335.03125 97.064598 60152.871094 107.085403 33235.050781 121.064598 53612.109375 133.100998 75985.0 145.101105 45300.398438 157.100998 35212.371094 159.116699 38320.851562 161.095993 79945.632812 169.101105 57971.378906 171.116806 44724.96875 173.095993 41659.898438 175.111603 147234.015625 183.116699 104209.210938 187.111603 129293.132812 189.127396 50207.058594 197.132401 34302.921875 209.132507 47661.308594 211.148102 63904.121094 223.148102 98628.390625 224.156006 510664.875 225.163605 145703.8125 237.163696 37496.339844 241.158707 62137.941406 249.164001 57536.300781 255.174301 65843.257812 265.195007 134505.703125 267.174408 412318.28125 281.190094 54038.949219 282.197906 171386.03125 283.205688 54913.019531 307.205688 36501.589844 325.216309 104012.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013933973 PEPMASS=385.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Megestrol acetate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 INCHIAUX=RQZAXGRLVPAYTJ-GQFGMJRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933973 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933973 SCANS=192 43.0177 83798.328125 83.048897 53945.238281 93.069702 40481.421875 97.064598 120322.171875 107.085403 61403.238281 109.100998 40727.28125 119.085403 54187.351562 121.064598 57788.550781 121.100998 43171.269531 133.100998 121997.953125 145.101105 86518.140625 147.116806 42176.960938 157.101105 84728.53125 159.116699 60748.679688 161.095993 90848.0 169.101196 92218.078125 171.116806 76153.679688 173.0961 51697.488281 175.111694 187275.4375 183.116806 168029.234375 187.111694 136679.625 195.116806 40490.359375 197.132507 70922.226562 198.140503 72164.429688 199.148102 43535.628906 209.132599 205676.421875 211.148193 160463.921875 223.1483 114284.890625 224.156097 663610.625 225.163803 144812.90625 249.164001 51138.578125 265.19519 41029.230469 267.174591 177161.734375 282.198212 118503.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013933974 PEPMASS=385.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Megestrol acetate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 INCHIAUX=RQZAXGRLVPAYTJ-GQFGMJRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933974 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933974 SCANS=193 43.0177 119248.140625 81.069603 42725.949219 83.048897 65135.511719 91.054001 51970.210938 93.069702 71672.421875 97.064598 143100.78125 105.069702 91199.929688 107.085403 63764.429688 119.085403 86098.710938 121.064598 46917.699219 131.085403 67999.617188 133.100998 136697.609375 142.077698 40353.890625 143.085495 58942.03125 145.101105 115247.648438 147.116806 42516.03125 155.085495 54154.0 157.101105 97546.273438 159.116699 60181.070312 161.0961 62454.949219 169.101196 112571.929688 171.116806 73258.351562 173.095993 51448.488281 175.111694 129484.992188 181.101196 46007.421875 183.116806 193041.125 187.111694 90857.367188 194.108994 45598.660156 195.116806 65231.949219 197.132507 90652.398438 198.140305 57028.480469 209.132507 531018.1875 210.140198 45191.058594 211.148193 146100.65625 223.148193 99200.8125 224.156097 287823.625 225.163803 64893.109375 249.164093 52800.941406 267.174591 140280.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013933975 PEPMASS=385.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Megestrol acetate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 INCHIAUX=RQZAXGRLVPAYTJ-GQFGMJRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933975 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933975 SCANS=194 43.0177 138045.34375 79.054001 60997.539062 83.048897 67540.109375 91.054001 129120.429688 93.069702 88759.703125 97.064598 126937.882812 105.069702 176662.46875 107.085297 50518.769531 117.069702 49500.25 119.085403 115968.273438 129.069702 62435.898438 131.085403 88198.4375 133.100998 106428.992188 142.077606 88366.15625 143.085495 83716.828125 145.101105 95618.21875 155.085495 93917.398438 157.101105 79360.703125 167.085495 94126.882812 169.101105 122134.84375 171.116699 50656.820312 173.0961 57123.898438 175.111694 55254.808594 179.085403 111274.820312 181.101196 88938.71875 183.116806 182259.0625 193.101105 76176.453125 194.108994 158776.015625 195.116806 86421.132812 197.132507 77151.96875 207.116898 49150.839844 209.132507 483750.375 211.148193 79288.367188 223.1483 91439.71875 224.156006 49588.890625 267.174591 56653.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013933976 PEPMASS=385.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Megestrol acetate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 INCHIAUX=RQZAXGRLVPAYTJ-GQFGMJRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933976 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933976 SCANS=195 43.017799 154905.015625 55.0541 41417.339844 67.0541 47522.898438 77.038498 27240.5 79.0541 86978.398438 81.069801 41677.191406 83.049004 60713.828125 91.0541 212556.921875 93.069801 82891.828125 95.049004 46710.140625 95.085403 22593.0 97.064697 95252.71875 103.054199 25253.75 105.069801 229953.65625 107.049103 25316.769531 107.085503 35126.769531 109.064796 17332.949219 115.054199 44416.378906 117.069801 69673.632812 119.085503 111181.390625 121.064796 26898.410156 128.061996 80080.992188 129.069794 102665.351562 130.077698 34546.121094 131.085495 87758.820312 133.101105 56151.210938 141.069901 92030.132812 142.077698 111404.257812 143.085495 87430.578125 144.093094 17567.519531 145.064697 40665.351562 145.101196 62731.53125 153.069794 55861.699219 154.077499 37007.890625 155.085602 132852.484375 156.093307 47148.28125 157.064896 17913.490234 157.101196 47138.921875 158.072601 15735.120117 159.080307 21735.060547 160.088303 28058.080078 165.069901 80210.140625 166.077698 37522.390625 167.085495 143803.890625 168.093307 49142.078125 169.101196 124201.890625 171.080505 21918.519531 171.116898 26019.419922 172.088196 17375.910156 173.0961 42693.960938 178.077805 34865.050781 179.085495 249420.375 180.093307 52218.160156 181.101196 111998.570312 182.1091 28960.310547 183.116806 110482.078125 191.085602 18352.279297 192.093399 30028.189453 193.101105 115783.5625 194.1091 248379.3125 195.116806 79866.757812 196.124496 22630.109375 197.132599 43966.128906 205.101303 20215.25 207.116898 44825.800781 208.124802 40283.929688 209.132507 202823.921875 211.148193 28118.699219 219.116806 30542.830078 223.148193 42722.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013933977 PEPMASS=385.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Megestrol acetate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 INCHIAUX=RQZAXGRLVPAYTJ-GQFGMJRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933977 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933977 SCANS=196 91.0541 139013.640625 97.064598 88630.421875 105.069702 134580.3125 119.085403 75653.140625 128.061996 80441.398438 129.069794 75433.773438 131.085403 63689.308594 133.100998 91234.523438 141.069794 88611.929688 142.077499 68087.117188 143.085403 63522.578125 145.101105 79163.226562 153.069794 67066.703125 155.085403 103861.296875 157.101105 76805.578125 165.069794 103375.25 167.085403 104726.070312 169.101105 126253.382812 171.116699 59862.53125 175.111603 121298.460938 178.077698 65834.617188 179.085403 267790.84375 181.101105 93178.453125 183.116699 181619.3125 187.111603 90485.15625 193.101105 114152.742188 194.108994 148673.921875 195.116699 84794.171875 197.132401 84297.296875 209.132401 454746.78125 211.148102 154778.5625 223.148102 151587.15625 224.155899 523475.8125 225.163605 127950.578125 249.163803 87847.328125 267.174408 317388.8125 282.197693 176481.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013933978 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Trenbolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17-,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-XDNAFOTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933978 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933978 SCANS=197 52.917099 3164.72998 52.917702 5990.609863 52.918098 1119.589966 52.918598 4286.359863 52.918999 2986.219971 52.919498 5278.890137 52.920101 2263.300049 189.127304 4345.47998 197.0961 3507.77002 199.111603 21640.810547 227.141693 1003.809998 243.174103 7609.25 253.1586 53596.328125 271.169189 1936772.625 END IONS BEGIN IONS TITLE=CCMSLIB00013933979 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Trenbolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17-,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-XDNAFOTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933979 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933979 SCANS=198 133.064606 42085.570312 159.080307 56722.558594 197.0961 57782.621094 199.111603 176092.796875 253.158707 345196.75 271.169189 805590.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013933980 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Trenbolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17-,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-XDNAFOTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933980 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933980 SCANS=199 52.917702 12713.110352 55.054001 15943.0 67.054001 20415.630859 79.054001 33447.941406 81.069603 38588.660156 83.048897 86545.179688 91.053902 46392.511719 93.069603 42926.011719 95.085297 26754.740234 105.069603 75484.40625 107.048897 127174.890625 107.085297 48898.96875 109.064598 25261.890625 117.069603 34815.308594 119.085403 29670.910156 121.064598 43701.171875 129.069595 47416.660156 131.085297 63263.941406 133.064606 111801.429688 133.100998 32822.46875 135.0802 45080.859375 141.069702 41504.441406 143.085403 67177.351562 145.064606 30328.330078 145.101105 75191.257812 147.080307 40059.011719 148.088104 29665.740234 155.085403 47786.429688 157.064606 69577.507812 157.100998 28750.990234 159.080307 106882.539062 159.116699 11231.849609 161.095901 24464.390625 165.069794 13946.389648 166.077698 12787.959961 167.085403 36252.589844 169.101105 49946.449219 171.080399 28249.890625 171.116806 27759.869141 173.095901 24104.849609 178.077606 15266.019531 179.085403 48396.460938 180.093201 12432.280273 181.101105 34852.648438 183.080093 21779.230469 183.116699 47629.878906 184.088104 20799.880859 185.0961 44477.96875 186.103897 16115.730469 187.111603 30651.939453 193.101105 39036.519531 195.116806 40743.71875 197.0961 69087.6875 198.103897 49368.101562 199.111694 216952.4375 200.119507 32128.880859 207.116898 21519.470703 209.132401 20956.339844 211.111603 47896.039062 211.148102 19558.75 212.119598 28491.099609 213.127502 14140.919922 214.1353 48353.058594 224.119202 12458.730469 225.127304 41387.789062 227.143097 59435.320312 235.148102 29743.589844 238.135193 44312.671875 253.158798 215879.15625 271.169495 98359.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013933981 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Trenbolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17-,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-XDNAFOTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933981 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933981 SCANS=200 55.054001 33680.808594 67.054001 29356.939453 79.053902 69859.40625 81.069603 42031.160156 83.048798 105243.3125 91.053902 121379.15625 93.069603 48646.539062 95.048897 30952.660156 105.069603 140411.984375 107.048897 195530.3125 107.085297 28096.009766 109.064598 28103.910156 115.054001 25144.330078 117.069603 76379.28125 119.085297 35833.171875 121.064598 30683.599609 128.061905 52136.878906 129.069702 97870.070312 130.077499 19252.199219 131.048904 20766.390625 131.085297 85526.539062 133.064606 110023.84375 135.0802 48916.261719 141.069702 98405.703125 142.077606 35243.679688 143.085403 83586.117188 144.056702 27343.5 145.064606 46629.570312 145.100998 53816.871094 147.080307 29702.410156 148.088196 20377.449219 153.069702 31908.679688 154.077606 23428.589844 155.085403 88146.507812 157.064606 89532.203125 157.100998 30687.919922 159.0802 87964.15625 165.069794 62380.238281 166.077606 44466.390625 167.085403 74935.351562 168.093201 24353.570312 169.100998 59057.738281 171.080307 34798.761719 178.077606 45597.761719 179.085403 67967.203125 180.093094 25763.320312 181.101105 60157.648438 183.080307 34975.828125 183.116806 34428.160156 184.088196 27891.410156 185.095993 53278.300781 186.103699 25556.580078 193.101105 33024.378906 195.116699 29833.5 197.095993 50663.261719 198.103806 39589.460938 199.111694 146422.09375 200.119507 33691.601562 205.101196 18398.769531 211.111603 19739.240234 214.135193 25297.179688 238.135193 24949.599609 253.158798 26246.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013933982 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Trenbolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17-,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-XDNAFOTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933982 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933982 SCANS=201 41.038399 11307.969727 43.0177 13305.679688 52.917599 8759.990234 52.9188 12061.099609 55.017601 20795.189453 55.054001 38726.621094 65.038399 8872.019531 67.053902 32176.580078 77.0383 34689.730469 79.053902 101103.960938 81.069603 32023.990234 83.048798 90408.179688 91.053902 202402.3125 93.069504 31917.029297 95.048798 70243.820312 103.053902 32025.669922 105.069603 166887.453125 107.048897 187459.96875 107.085197 10716.400391 109.064499 18968.289062 115.054001 81271.648438 116.061699 25622.919922 117.069603 89601.296875 119.085197 24388.0 121.064598 13266.740234 127.054001 15895.570312 128.061798 122500.140625 129.069595 137845.15625 130.077393 25978.529297 131.048996 29299.179688 131.085297 60564.101562 132.056793 7605.810059 133.064499 65514.171875 135.0802 24215.830078 141.069595 154298.0625 142.077499 55160.910156 143.085297 61441.890625 144.056702 40585.570312 145.064499 53281.210938 145.100998 17094.75 146.072403 8634.339844 147.080307 16269.200195 152.061905 30241.259766 153.069702 76230.78125 154.077499 46906.488281 155.085297 104533.382812 156.093094 15500.049805 157.064606 83670.507812 157.100906 22787.300781 158.072495 11717.69043 159.0802 45110.96875 165.069702 133975.3125 166.077499 72895.828125 167.085297 111919.453125 168.093201 23511.179688 169.064407 14986.179688 169.100998 39682.261719 170.072296 9027.80957 171.0802 26078.109375 178.077499 74232.609375 179.085297 82100.46875 180.093307 18584.810547 181.064697 14171.549805 181.100906 60016.671875 182.072403 11794.75 183.0802 34478.519531 183.116699 13365.240234 184.088104 14821.700195 185.095993 38344.890625 186.103699 10879.019531 191.085403 21622.130859 192.093094 21278.310547 193.100906 20018.220703 195.080307 13490.919922 195.116592 12346.790039 197.095993 31518.300781 198.103699 9570.709961 199.111603 77280.859375 200.119598 9204.790039 205.101303 14944.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013933983 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Trenbolone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17-,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-XDNAFOTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933983 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933983 SCANS=202 43.017601 15449.839844 55.017601 24857.880859 55.053902 38442.101562 65.0383 21659.919922 67.053902 26604.509766 77.0383 66022.679688 79.053902 113110.546875 81.069603 20141.699219 83.048798 71008.117188 91.053902 253013.375 93.069702 16861.0 95.048897 118870.132812 103.054001 48155.289062 105.069603 137516.34375 107.048897 143069.34375 115.054001 176184.171875 116.061798 43190.898438 117.069702 78408.546875 127.054001 30144.410156 128.061905 217240.984375 129.069702 152911.75 130.077606 18816.140625 131.048904 36295.601562 131.085403 30125.349609 133.064606 34875.71875 141.069702 193250.203125 142.077499 52253.050781 143.085495 38080.148438 144.0569 41149.460938 145.064606 54082.160156 152.061905 76624.5625 153.069794 115700.296875 154.077499 49577.371094 155.085403 84732.28125 157.064697 61596.539062 159.0802 16307.019531 165.069794 209706.390625 166.077698 79041.46875 167.085495 100325.679688 169.064896 18506.349609 169.101105 18099.439453 171.080399 13937.290039 178.077698 98086.507812 179.085495 70518.117188 181.064804 21215.619141 181.101196 33060.578125 183.080505 21487.859375 191.085495 27140.480469 199.111893 24312.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013933984 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="alpha-Trenbolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17-,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-XDNAFOTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933984 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933984 SCANS=203 77.038399 78160.078125 79.054001 78826.867188 83.048897 68607.007812 91.054001 179132.546875 95.048897 92714.578125 103.0541 33268.019531 105.069702 103615.203125 107.049004 137223.6875 115.0541 214775.359375 117.069702 58959.589844 127.054199 34505.0 128.061996 208118.9375 129.069794 109640.992188 131.085495 47552.761719 133.064697 69263.367188 141.069901 164881.84375 142.077698 33820.78125 143.085495 56109.691406 145.064804 59928.359375 145.101196 35244.738281 152.062103 110688.046875 153.069901 94201.46875 154.077698 33549.101562 155.085602 77073.179688 157.064804 76168.632812 159.080505 59441.679688 165.069901 213874.109375 166.077805 57759.710938 167.085602 82124.210938 169.101303 42783.238281 178.077805 95930.40625 179.085602 74664.5625 181.101303 47728.421875 185.0961 38508.480469 197.096298 42753.820312 199.111893 133870.796875 238.135696 33771.351562 253.159302 102113.210938 271.1698 34864.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013933985 PEPMASS=405.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlormadinone acetate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=QMBJSIBWORFWQT-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933985 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933985 SCANS=204 52.9174 15450.469727 52.919102 14682.0 133.101105 26617.599609 145.1008 12405.110352 175.111603 23404.300781 249.163605 20555.640625 265.159088 24664.140625 266.166687 13464.959961 267.174408 102424.546875 285.140686 11982.25 291.174408 20651.449219 301.135498 99125.640625 302.142914 31081.619141 303.151093 57564.058594 309.184998 268717.71875 327.152802 10664.919922 345.161713 175364.234375 405.1828 121546.523438 END IONS BEGIN IONS TITLE=CCMSLIB00013933986 PEPMASS=405.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlormadinone acetate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=QMBJSIBWORFWQT-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933986 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933986 SCANS=205 43.017601 106024.90625 81.069603 13935.759766 93.069603 15475.129883 97.064598 24175.150391 99.0802 16819.199219 107.085197 22327.070312 109.100899 39491.359375 131.085297 29449.980469 133.100998 119070.9375 143.085403 20007.050781 145.100998 47225.328125 147.116699 35389.488281 155.085403 14996.580078 171.080307 36343.871094 173.0961 20779.580078 173.132507 19887.919922 175.111603 52342.089844 183.116592 30830.429688 207.0569 35428.511719 207.116699 14883.55957 209.132401 22011.589844 215.106506 17391.199219 223.147995 17311.419922 245.109299 28374.669922 249.163605 44925.148438 251.143097 18212.689453 265.158813 55459.839844 266.166504 52277.53125 267.174408 189715.3125 285.141205 14138.870117 291.174194 28678.730469 301.135406 153032.9375 302.143005 47002.910156 303.151001 39222.308594 309.185089 100613.460938 345.162109 22010.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013933987 PEPMASS=405.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlormadinone acetate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=QMBJSIBWORFWQT-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933987 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933987 SCANS=206 43.0177 187620.09375 52.919102 20631.460938 81.069603 23153.730469 93.069702 38501.300781 95.085297 24640.640625 97.064598 51220.738281 105.069702 30953.259766 107.085297 35105.980469 109.100899 42340.609375 119.085297 20418.109375 121.100998 26172.939453 131.085403 53785.570312 133.100998 165888.671875 143.085403 32815.171875 145.101105 64827.929688 147.116806 42906.109375 155.085495 28135.800781 157.100998 23769.529297 169.101105 20001.970703 171.080399 49400.429688 171.116592 19379.400391 173.095993 44383.878906 175.111603 35546.878906 183.116898 38717.550781 207.057098 52941.421875 207.116699 26445.990234 209.132507 33988.46875 223.148102 45226.121094 245.1091 22637.349609 249.164001 31854.099609 251.143097 50704.25 265.158905 63477.328125 266.166687 39951.519531 267.174591 115079.476562 301.135712 71324.921875 302.143402 21684.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013933988 PEPMASS=405.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlormadinone acetate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=QMBJSIBWORFWQT-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933988 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933988 SCANS=207 43.017601 222057.59375 52.9193 25111.519531 67.053902 22096.169922 79.054001 25346.699219 81.069603 26808.210938 91.053902 44247.148438 93.069603 57116.859375 95.085197 24595.800781 97.064499 72023.851562 105.069603 75940.546875 107.085297 31826.130859 109.100998 23426.699219 117.069603 24053.599609 119.085197 26540.109375 121.100998 26905.019531 129.069702 20105.060547 131.085297 71619.171875 133.100906 156573.9375 143.085205 38974.390625 145.100998 58324.511719 147.116592 29663.029297 155.085297 47183.421875 157.1008 24743.589844 169.101105 29089.550781 171.0802 40411.660156 171.116592 19607.400391 173.095993 41658.738281 181.100998 34683.328125 183.116592 37655.589844 193.100906 29288.630859 195.116699 28788.490234 207.056793 39444.71875 207.116806 31918.560547 209.132401 32002.810547 223.147995 64854.578125 233.132401 24758.060547 251.142899 72683.226562 265.158691 34195.859375 267.174408 34446.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013933989 PEPMASS=405.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlormadinone acetate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=QMBJSIBWORFWQT-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933989 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933989 SCANS=208 43.0177 241771.203125 67.054001 31542.550781 79.054001 42388.851562 81.069603 23501.880859 91.054001 97999.859375 93.069603 60926.621094 97.064499 64624.898438 105.069702 130171.390625 107.085297 20792.019531 117.069702 37871.140625 119.085403 28201.480469 128.061905 30999.150391 129.069702 40309.890625 131.085403 65508.609375 133.100998 103962.023438 141.069702 34499.441406 142.077499 35463.300781 143.085403 45193.109375 145.100998 47092.769531 155.085495 55177.371094 165.069901 27494.869141 167.085495 34754.359375 169.101105 32356.160156 171.080505 30990.5 173.095993 27449.240234 179.085403 44170.449219 181.101196 51152.671875 183.116898 30661.679688 192.093399 22608.609375 193.101105 38128.78125 195.116806 36603.0 205.101395 22366.369141 207.116806 28601.609375 209.132599 24828.179688 223.148193 44231.089844 233.132507 19899.560547 251.143204 48490.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013933990 PEPMASS=405.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlormadinone acetate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=QMBJSIBWORFWQT-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933990 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933990 SCANS=209 43.017601 251041.78125 55.054001 23699.759766 67.053902 30266.699219 77.0383 17935.810547 79.053902 59009.039062 81.069504 21900.769531 83.048798 18625.830078 91.053902 147528.125 93.069603 49764.691406 95.048798 27449.869141 97.064499 42912.871094 105.069603 153396.390625 115.054001 34798.03125 117.069603 42781.910156 119.085197 23780.140625 128.061798 66457.148438 129.069595 62548.429688 130.077393 19802.429688 131.085297 45646.421875 133.100906 44749.960938 141.069595 56076.949219 142.077499 44169.660156 143.085205 38507.96875 145.064606 19108.650391 145.100998 21905.689453 153.069595 39625.480469 154.077499 22957.619141 155.085297 53346.179688 157.064407 20340.960938 165.069702 62874.171875 166.077499 27777.279297 167.085297 54371.191406 168.093094 18966.0 169.101105 24567.25 171.080002 18551.849609 178.077393 34413.679688 179.085205 70181.53125 180.093002 27550.099609 181.100906 54997.839844 191.085205 34916.121094 192.093094 29986.230469 193.100906 45933.039062 195.116806 30901.339844 203.085297 16639.179688 205.100998 24982.130859 207.116592 25170.300781 251.143097 21361.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013933991 PEPMASS=405.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chlormadinone acetate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=QMBJSIBWORFWQT-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933991 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933991 SCANS=210 79.054001 35371.640625 91.0541 96620.8125 93.069702 37278.921875 97.064697 42292.21875 105.069801 96193.398438 115.054199 36515.230469 117.069801 31267.060547 128.061996 53759.820312 129.069794 46430.898438 131.085602 56403.53125 133.101105 105791.523438 141.069794 46936.21875 142.077698 26461.609375 143.085495 36538.859375 145.101196 47884.03125 153.069901 36114.28125 155.085602 53435.53125 165.069901 71924.507812 167.085602 49113.308594 169.101105 28578.589844 171.080597 40653.488281 173.096207 33609.390625 178.077805 50237.121094 179.085693 65776.578125 181.101303 52549.46875 183.116898 34232.800781 191.085693 39284.628906 192.093597 30412.609375 193.101303 53502.808594 195.116898 35258.398438 205.101303 36452.289062 207.057098 50376.820312 207.117096 46385.308594 209.096405 25050.310547 209.132706 41894.898438 223.148407 72414.828125 233.132797 39584.261719 245.109604 27892.25 249.164307 45285.351562 251.143402 118792.9375 257.109406 24886.820312 265.15921 99887.320312 266.166992 61861.761719 267.174805 170305.0625 287.120514 30751.390625 301.135895 165997.75 302.143799 50816.378906 309.185699 26475.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013933992 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Boldenone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933992 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933992 SCANS=211 81.069801 34023.089844 109.101196 24505.980469 121.064697 678330.0 133.064804 46754.921875 135.080307 27785.949219 135.116806 719233.0 147.080505 105014.09375 147.116806 53381.980469 149.132401 146881.015625 159.080505 34436.960938 161.132507 66155.96875 173.0961 190537.0625 179.143097 101583.609375 187.111801 48674.148438 269.190186 234691.796875 287.200806 267722.625 END IONS BEGIN IONS TITLE=CCMSLIB00013933993 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Boldenone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933993 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933993 SCANS=212 67.054001 20386.410156 79.054001 24456.310547 81.069603 69474.359375 91.054001 18705.039062 93.069702 66139.28125 95.085297 52962.378906 105.069702 37800.679688 107.085403 70100.296875 109.101097 53433.589844 119.085403 23077.039062 121.064697 1642647.0 121.101097 28530.490234 133.064697 45402.078125 133.101196 28410.480469 135.080307 55796.980469 135.116699 616215.875 145.064804 12645.080078 147.080505 118183.84375 147.116806 77713.132812 149.132401 121366.367188 159.080505 45516.671875 161.0961 22982.080078 161.132507 77922.9375 173.096207 206308.78125 179.143204 63077.160156 187.112 38338.128906 199.111893 15638.320312 269.190186 15531.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013933994 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Boldenone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933994 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933994 SCANS=213 52.918098 9811.099609 67.054001 48590.109375 77.0383 16897.429688 79.054001 76477.070312 81.069702 94019.710938 91.054001 76440.132812 93.069702 181420.015625 95.048897 25798.179688 95.085297 68668.601562 97.064697 11022.950195 105.069702 83710.460938 107.085297 115441.359375 109.100998 45287.328125 119.085403 53564.46875 121.064598 1854267.5 121.101097 19642.890625 133.064697 31543.939453 133.101105 33090.671875 135.080307 52620.03125 135.116699 270284.03125 145.064697 18761.179688 145.101105 26763.400391 147.080399 91598.28125 147.116806 47211.320312 149.132401 45703.609375 158.072601 16867.730469 159.080307 35383.550781 161.0961 19898.570312 161.132401 33609.078125 173.0961 104603.578125 187.112 11420.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013933995 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Boldenone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933995 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933995 SCANS=214 55.054001 21076.029297 67.054001 76042.226562 77.038399 78629.546875 79.054001 115543.96875 81.069702 105301.742188 91.054001 256600.796875 93.069702 300259.5 95.048897 122323.476562 95.085297 69423.09375 103.0541 24661.279297 105.044601 14016.509766 105.069702 124653.640625 107.085403 104565.4375 109.101097 30004.320312 117.069801 20940.619141 119.085403 62624.871094 121.064598 1574090.75 132.0569 12355.110352 133.064804 16148.730469 133.100998 18246.050781 135.080307 27718.240234 135.116806 75077.117188 145.064697 29194.480469 145.101196 19392.050781 147.080399 46868.941406 147.116898 11536.570312 158.072601 31306.970703 159.080307 19010.570312 173.0961 26573.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013933996 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Boldenone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933996 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933996 SCANS=215 55.0541 31010.419922 67.054001 86079.726562 77.0383 194634.484375 79.054001 131343.46875 81.069603 96371.320312 91.054001 476120.09375 93.069702 286626.75 95.048897 333196.3125 95.085297 43805.75 103.054001 58308.410156 105.044601 39240.03125 105.069702 124151.25 107.085297 54411.238281 115.0541 27186.580078 117.069702 27593.5 119.085297 38741.019531 121.064598 983049.5625 158.072495 23726.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013933997 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Boldenone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933997 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933997 SCANS=216 51.0228 38250.039062 55.0541 32133.070312 65.038399 35969.050781 67.054001 81736.289062 77.038399 322763.90625 79.054001 123653.867188 81.069702 74393.773438 91.054001 575972.6875 93.069702 180799.109375 95.049004 521125.46875 103.0541 71044.921875 105.044601 64973.269531 105.069702 91415.140625 115.0541 46353.148438 121.064697 452703.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013933998 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="beta-Boldenone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933998 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933998 SCANS=217 51.0228 72067.828125 65.038399 45884.628906 67.0541 60297.570312 77.038399 243215.234375 79.0541 101884.476562 81.069702 69548.46875 91.0541 360019.40625 93.069702 174446.3125 95.049004 304673.0 95.085403 36377.480469 103.054199 41663.710938 105.044601 37931.28125 105.069801 79859.492188 107.085403 56511.648438 115.0541 36861.480469 119.085503 33556.761719 121.064796 995061.25 135.116806 82023.617188 147.080505 38886.679688 173.096207 38432.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013933999 PEPMASS=387.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Medroxyprogesterone acetate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 INCHIAUX=PSGAAPLEWMOORI-PEINSRQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013933999 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013933999 SCANS=218 97.064499 107383.34375 111.0802 31645.089844 123.0802 250745.15625 137.095795 33029.058594 173.132004 25403.849609 175.147797 21521.349609 205.158493 76763.84375 217.159103 18546.910156 257.153412 23411.849609 267.210693 48292.089844 283.205688 19946.550781 285.221313 221502.765625 309.221405 58001.53125 327.231995 527685.375 387.252808 335457.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013934000 PEPMASS=387.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Medroxyprogesterone acetate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 INCHIAUX=PSGAAPLEWMOORI-PEINSRQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934000 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934000 SCANS=219 43.0177 71115.578125 83.048897 60142.628906 97.064598 598466.6875 111.0802 71346.570312 123.0802 1210941.375 137.095901 147063.40625 145.100998 88004.007812 147.116699 59316.441406 171.116699 85847.539062 173.132294 134183.28125 175.147995 163109.609375 187.147995 69402.507812 199.147903 51071.191406 205.1586 88560.046875 214.135193 51971.589844 267.210785 114064.046875 285.221405 205339.1875 327.231995 85161.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013934001 PEPMASS=387.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Medroxyprogesterone acetate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 INCHIAUX=PSGAAPLEWMOORI-PEINSRQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934001 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934001 SCANS=220 43.017601 113385.75 83.048897 91014.890625 93.069603 75388.71875 95.085297 111852.109375 97.064598 886553.6875 105.069702 72866.898438 107.085403 70560.078125 119.085403 91290.210938 123.080299 1607964.25 133.101105 80180.03125 137.095993 186669.625 145.101105 148725.53125 147.116806 129821.328125 159.116806 89307.0 161.132507 91412.421875 171.116898 95777.273438 173.132507 153557.40625 175.148193 213806.875 214.135406 116564.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013934002 PEPMASS=387.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Medroxyprogesterone acetate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 INCHIAUX=PSGAAPLEWMOORI-PEINSRQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934002 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934002 SCANS=221 43.017601 141390.265625 67.053902 91118.140625 79.054001 72343.453125 81.069603 77742.328125 83.048897 94747.90625 91.054001 71215.4375 93.069603 150757.15625 95.048897 50111.949219 95.085297 176457.59375 97.064499 849375.1875 105.069603 171631.765625 107.085297 92390.398438 109.064598 64959.96875 109.100998 50353.050781 119.085297 152005.71875 121.100998 47944.648438 123.0802 1331983.125 131.085403 97082.679688 133.100998 98995.078125 137.095993 150387.796875 143.085403 63140.960938 145.100998 162607.484375 147.116699 146819.640625 157.100998 59364.460938 159.116699 79220.671875 161.132294 75436.976562 171.116806 68758.140625 173.132401 90161.59375 175.148102 94938.59375 214.135193 109655.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013934003 PEPMASS=387.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Medroxyprogesterone acetate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 INCHIAUX=PSGAAPLEWMOORI-PEINSRQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934003 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934003 SCANS=222 43.017601 178848.875 55.054001 62765.75 67.054001 168933.0625 79.054001 140787.03125 81.069603 96053.28125 83.048798 104631.296875 91.053902 163518.765625 93.069603 198046.859375 95.048897 95399.953125 95.085297 212088.78125 97.064499 679419.6875 105.069603 294838.09375 107.085197 77069.53125 109.064499 66087.976562 117.069603 63037.890625 119.085297 178181.78125 123.0802 864505.25 129.069595 46153.171875 131.085403 125318.070312 133.100998 83540.359375 137.095901 88868.492188 143.085297 65615.117188 145.100998 124770.367188 147.116699 95830.898438 157.100998 50709.460938 159.116699 46970.539062 214.135101 58497.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934004 PEPMASS=387.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Medroxyprogesterone acetate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 INCHIAUX=PSGAAPLEWMOORI-PEINSRQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934004 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934004 SCANS=223 41.038399 30345.710938 43.017601 202008.953125 55.017601 38360.359375 55.054001 95996.453125 67.054001 225827.828125 69.069603 37703.410156 77.0383 59103.679688 79.054001 187414.3125 81.069603 92715.507812 83.048897 98432.117188 91.053902 270786.875 93.069603 184559.328125 95.048897 142657.421875 95.085297 175566.4375 97.064499 484568.0625 103.054001 25422.539062 105.069603 328514.78125 107.048897 26488.630859 107.085297 49355.0 108.056702 36935.941406 109.064598 52508.691406 115.0541 28573.080078 117.069603 79294.210938 119.085297 158502.625 123.0802 443651.65625 128.061905 49600.949219 129.069595 71213.890625 130.077499 33132.5 131.085403 109337.226562 133.100998 47415.949219 137.095901 41639.550781 141.069702 40314.738281 142.077499 44168.269531 143.085403 59519.140625 145.100998 69376.992188 147.116806 37789.46875 155.085403 37671.859375 156.093094 27500.339844 157.100998 31288.039062 169.101105 27899.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013934005 PEPMASS=387.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Medroxyprogesterone acetate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C INCHI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 INCHIAUX=PSGAAPLEWMOORI-PEINSRQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934005 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934005 SCANS=224 67.054001 119271.078125 79.054001 121485.609375 83.048897 83562.1875 91.054001 179601.96875 93.069702 116983.773438 95.049004 86133.226562 95.085403 134784.484375 97.064598 598722.25 105.069801 204090.140625 119.085403 131102.375 123.080299 989116.9375 131.085495 87785.429688 137.0961 109788.25 145.101196 124673.320312 147.116806 94875.203125 173.132507 94771.679688 175.148193 111789.296875 214.135406 127891.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013934006 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nandrolone; beta-Nortestosterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934006 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934006 SCANS=225 109.064499 69139.65625 145.100906 78821.328125 199.147995 34252.558594 239.179398 136345.40625 257.190002 209412.9375 275.200714 1684932.625 END IONS BEGIN IONS TITLE=CCMSLIB00013934007 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nandrolone; beta-Nortestosterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934007 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934007 SCANS=226 79.0541 27888.679688 81.069702 89253.703125 83.049004 161291.09375 91.0541 26614.859375 93.069702 84469.117188 95.085403 98485.796875 105.069702 50537.511719 107.049004 103313.4375 107.085403 71624.609375 109.064598 584649.875 109.101097 32180.089844 117.069801 19756.980469 119.085403 49220.96875 121.101097 71871.3125 123.080299 20685.039062 129.069794 19777.160156 131.085495 50905.941406 133.101105 54462.089844 135.080399 26948.900391 135.116699 111279.171875 143.085495 65366.558594 145.101105 274968.0 147.080399 19793.720703 147.116699 153017.984375 149.095993 73655.890625 149.132401 105814.570312 157.101105 55261.421875 159.116806 47145.609375 161.0961 59337.03125 161.132401 48022.308594 163.111694 102294.867188 169.101196 28146.130859 171.116699 55525.921875 173.132507 22850.330078 175.111694 32488.429688 175.148102 33927.019531 183.116806 72379.796875 185.132401 107893.507812 187.111801 16224.959961 187.148102 100249.28125 197.132401 68488.421875 199.148102 116281.820312 201.127396 46350.648438 203.143005 61992.351562 211.147995 26151.939453 213.163895 22415.439453 231.174606 17573.529297 239.179398 213182.421875 257.190094 210540.484375 275.200806 236084.375 END IONS BEGIN IONS TITLE=CCMSLIB00013934008 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nandrolone; beta-Nortestosterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934008 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934008 SCANS=227 79.053902 119715.226562 81.069603 188405.28125 83.048798 305164.8125 91.053902 114916.820312 93.069603 222124.9375 95.085197 149456.15625 105.069603 163011.953125 107.048897 137976.484375 107.085297 135857.015625 109.064499 1018197.0625 119.085297 123590.140625 121.100998 81333.101562 131.085297 92113.46875 133.100906 89831.421875 135.116592 86230.992188 143.085297 104608.6875 145.100998 251619.9375 147.116592 145879.796875 149.095901 62361.269531 149.132294 56915.179688 157.100998 66386.429688 161.095901 55683.941406 163.111603 56059.191406 185.132294 84888.179688 187.147995 70039.1875 199.147995 60551.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013934009 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nandrolone; beta-Nortestosterone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934009 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934009 SCANS=228 55.054001 50647.308594 67.054001 106674.601562 79.054001 284385.1875 81.069603 320768.125 83.048897 349794.40625 91.054001 274229.0 93.069702 273905.40625 95.048897 51707.058594 95.085297 136426.578125 105.069702 270590.15625 107.049004 132761.953125 107.085297 121012.101562 109.064598 925801.0 117.069702 94695.5 119.085403 145465.65625 121.101097 44752.21875 129.069702 70788.039062 131.085403 102530.507812 133.100998 61561.101562 135.080399 38868.21875 143.085495 100856.09375 145.101105 156434.375 147.116699 56699.300781 157.101105 44362.878906 END IONS BEGIN IONS TITLE=CCMSLIB00013934010 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nandrolone; beta-Nortestosterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934010 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934010 SCANS=229 43.0177 26908.919922 53.038502 25550.759766 55.0177 20526.640625 55.0541 91743.3125 65.038498 23913.990234 67.0541 137384.046875 77.038399 74175.53125 79.0541 430938.25 81.069702 368899.5625 83.049004 289244.8125 91.0541 428218.34375 93.069801 212983.46875 95.049004 127693.9375 95.085403 79728.3125 103.0541 22292.859375 105.069801 292079.5625 107.049103 106922.007812 107.085503 64750.839844 109.064697 538398.875 115.054199 36149.320312 117.069801 100058.132812 119.085503 100793.601562 128.062103 64071.488281 129.069901 76951.601562 130.077698 31776.109375 131.085602 69816.3125 133.101196 26884.029297 141.070007 33233.800781 142.077805 27661.830078 143.085602 55567.828125 145.101303 58907.808594 155.085602 29230.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013934011 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nandrolone; beta-Nortestosterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934011 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934011 SCANS=230 41.038399 30277.179688 43.0177 33474.148438 53.038399 47926.351562 55.017601 27182.830078 55.054001 111002.078125 65.0383 51245.558594 67.054001 134682.59375 77.0383 135193.6875 79.054001 489078.1875 81.069603 292279.28125 83.048897 209503.546875 91.054001 503812.65625 93.069603 120426.820312 95.048897 221894.484375 95.085297 39979.0 103.054001 38371.789062 105.044502 24684.550781 105.069702 219819.84375 107.048897 77166.320312 107.085297 21036.539062 109.064598 241360.59375 115.054001 65153.390625 116.061798 19353.330078 117.069702 83735.171875 119.085403 51206.03125 128.061905 88430.242188 129.069702 71252.773438 130.077606 25454.050781 131.085403 32479.669922 141.069794 36151.730469 142.077606 22784.050781 143.085297 23523.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013934012 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Nandrolone; beta-Nortestosterone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934012 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934012 SCANS=231 51.0228 32902.601562 53.038399 36317.941406 55.054001 63886.710938 65.038399 60467.890625 67.054001 88995.492188 77.038399 144852.078125 79.054001 315688.90625 81.069702 230529.234375 83.048897 230035.234375 91.054001 342551.96875 93.069702 152522.015625 95.048897 166282.03125 95.085297 71334.828125 105.069702 189850.453125 107.049004 94378.460938 107.085403 70112.46875 109.064598 546402.0625 115.0541 65113.019531 117.069702 70485.953125 119.085403 88611.671875 121.100998 32327.490234 128.061905 71193.046875 129.069794 62532.710938 131.085495 61340.351562 133.101105 39711.160156 141.069794 38428.980469 143.085403 68019.898438 145.101105 111381.53125 147.116806 51293.820312 157.101105 32563.890625 185.132507 32296.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934013 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epitestosterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934013 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934013 SCANS=232 97.064499 512900.53125 109.064598 249741.984375 253.195099 61196.78125 271.205597 73308.570312 289.216309 1608517.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934014 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epitestosterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934014 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934014 SCANS=233 79.053902 26028.890625 81.069504 52191.960938 83.048798 88533.703125 93.069504 42772.960938 95.085197 65108.121094 97.064499 1870185.0 105.069603 30355.089844 107.085197 42464.761719 109.064499 1406466.375 119.085297 28170.029297 121.0644 32872.941406 121.100899 48444.019531 123.0802 113489.359375 133.100906 27293.679688 135.116592 25815.560547 145.100998 68197.367188 147.116592 59340.089844 149.132202 23438.550781 157.100998 27949.660156 159.116592 49429.71875 161.132294 45582.730469 163.111603 23488.939453 163.147903 31302.740234 171.116806 47216.03125 173.132401 32324.119141 175.147995 91211.882812 177.126999 25625.449219 187.147995 46240.769531 189.163605 42403.808594 197.132401 33432.789062 199.148102 35061.171875 201.163605 21760.509766 213.163696 30648.449219 253.195206 105406.90625 271.205902 73433.789062 289.2164 207074.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013934015 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epitestosterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934015 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934015 SCANS=234 67.0541 26783.140625 69.069801 20250.740234 79.0541 108363.398438 81.069801 141204.953125 83.049004 88075.617188 91.054199 45480.25 93.069801 106902.429688 95.085403 97934.039062 97.064697 2014650.375 105.069801 84558.53125 107.085503 87328.78125 109.064796 1888490.0 109.101196 19061.109375 119.085503 77011.632812 121.064796 38935.800781 121.101196 60585.089844 123.080498 188026.390625 131.085602 35796.699219 133.101196 52052.511719 135.116898 25256.550781 143.085602 24256.0 145.101303 71002.53125 147.117004 63250.628906 157.101395 33183.011719 159.117004 57475.410156 161.132599 37913.601562 163.112 19213.740234 171.117096 29318.380859 173.132797 20117.460938 175.148193 45695.078125 185.132797 18937.849609 187.148407 25590.910156 197.132996 25137.029297 199.148193 21861.919922 253.195297 20277.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013934016 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epitestosterone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934016 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934016 SCANS=235 43.0177 50899.578125 67.054001 67233.6875 69.069603 40914.289062 79.054001 286338.40625 81.069702 279301.03125 83.048897 77696.90625 91.054001 127096.9375 93.069702 141427.984375 95.048897 39546.21875 95.085403 113675.3125 97.064598 1635059.75 105.069702 149407.734375 107.085403 76452.5 109.064598 1576447.25 119.085403 98403.226562 123.080299 183221.15625 131.085495 45417.730469 133.101105 46930.488281 145.101196 58064.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013934017 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epitestosterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934017 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934017 SCANS=236 41.038399 39556.28125 43.0177 95204.523438 55.017601 46600.921875 55.054001 40048.550781 67.054001 110948.851562 69.069702 54707.46875 77.0383 53598.988281 79.054001 463109.90625 81.069603 361635.71875 83.048897 60840.421875 91.054001 224576.109375 93.069702 131978.953125 95.048897 96293.578125 95.085297 87060.789062 97.064598 1082225.25 105.069702 178294.5625 107.085403 43307.371094 109.064598 951041.9375 117.069702 37314.921875 119.085403 72364.539062 123.080299 118157.289062 131.085403 36517.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013934018 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epitestosterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934018 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934018 SCANS=237 41.038399 57001.140625 43.0177 129929.78125 53.038399 49741.429688 55.0177 65651.039062 55.054001 62190.949219 65.038399 38068.21875 67.054001 133615.015625 69.069702 53775.78125 77.038399 106699.25 79.054001 545315.8125 81.069702 329945.625 83.048897 48621.058594 91.054001 287316.6875 93.069702 89983.273438 95.049004 176889.1875 95.085403 57824.359375 97.064598 613697.125 105.069702 150503.515625 109.064697 464114.59375 117.069702 36219.460938 119.085503 42511.941406 123.080399 55514.28125 128.061996 28172.519531 129.069794 32738.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013934019 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Epitestosterone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934019 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934019 SCANS=238 53.038399 37863.921875 55.017601 40660.761719 55.054001 36037.21875 65.0383 42007.75 67.054001 78221.007812 69.069603 33380.089844 77.0383 121211.578125 79.054001 335716.4375 81.069603 222593.0625 83.048897 53730.460938 91.054001 196472.375 93.069603 89256.546875 95.048897 135110.453125 95.085297 68092.320312 97.064499 1055185.625 105.069702 114309.460938 107.085297 42510.730469 109.064598 1004834.625 119.085403 58928.738281 123.080299 116987.179688 145.101105 39237.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013934020 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Trenbolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-OWSLCNJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934020 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934020 SCANS=239 52.9174 6332.430176 52.918201 10680.870117 52.9189 3130.080078 52.919899 4754.319824 189.127396 3286.800049 197.095795 3437.75 199.111603 19793.060547 243.174194 6482.290039 253.1586 52810.039062 271.169098 1889355.625 END IONS BEGIN IONS TITLE=CCMSLIB00013934021 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Trenbolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-OWSLCNJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934021 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934021 SCANS=240 133.064499 43666.21875 159.0802 54090.558594 197.095901 56885.429688 199.111496 182256.015625 253.1586 344606.375 271.169098 791457.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013934022 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Trenbolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-OWSLCNJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934022 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934022 SCANS=241 55.054001 16692.529297 67.054001 18971.429688 79.054001 33374.21875 81.069603 38898.511719 83.048897 87698.46875 91.054001 43579.441406 93.069603 43782.851562 95.085297 26475.460938 105.069603 71655.210938 107.048897 126033.710938 107.085297 50128.46875 109.064598 24672.289062 117.069702 33328.5 119.085297 30347.179688 121.064598 42231.109375 129.069702 46302.839844 131.085403 60784.839844 133.064606 109532.53125 133.100998 31631.960938 135.080307 45210.570312 141.069702 40101.679688 143.085403 63508.449219 145.064697 30592.539062 145.100998 75929.257812 147.080307 40783.871094 148.088196 29382.119141 155.085403 46050.351562 157.064606 68995.617188 157.100998 27274.230469 159.080399 110545.828125 161.095901 25690.509766 165.069794 14811.269531 166.077606 12833.549805 167.085403 32804.101562 169.101196 50886.789062 171.080307 27431.279297 171.116592 24651.439453 173.095901 24419.919922 178.077393 12981.009766 179.085403 46618.691406 181.101105 37113.371094 183.080307 26028.710938 183.116699 48144.441406 184.088196 19108.970703 185.095993 41877.488281 186.103897 19047.5 187.111603 34257.25 193.101105 33496.128906 195.116699 41267.699219 197.0961 66018.140625 198.103806 48780.820312 199.111694 220656.59375 200.119598 32058.630859 207.116806 23322.960938 209.132599 21931.240234 211.111694 45059.53125 211.147995 21285.640625 212.119598 26803.269531 213.127502 12993.44043 214.135193 52063.648438 224.119705 13725.169922 225.127304 42875.78125 227.143005 59376.390625 235.147995 31989.599609 238.1353 44007.460938 253.158798 204554.296875 271.169495 97796.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013934023 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Trenbolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-OWSLCNJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934023 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934023 SCANS=242 55.0177 13465.759766 55.054001 31095.349609 67.054001 30403.419922 77.038399 13194.679688 79.054001 67350.296875 81.069603 40920.289062 83.048897 105478.640625 91.054001 119596.03125 93.069603 46496.769531 95.048897 29895.5 95.085297 16332.889648 103.0541 14202.080078 105.069702 138141.484375 107.048897 189900.6875 107.085297 30004.650391 109.064598 28407.740234 115.054001 26207.480469 117.069702 75635.796875 119.085403 34322.480469 121.064598 25464.300781 128.061996 48190.609375 129.069702 94577.328125 130.077606 20719.519531 131.048996 19197.990234 131.085403 84568.65625 133.064697 111398.359375 133.100998 14741.30957 135.0802 45064.539062 141.069794 99608.703125 142.077606 31965.849609 143.085403 80475.148438 144.0569 26256.259766 145.064606 45298.699219 145.101105 51024.710938 147.080399 31840.269531 148.088196 23084.849609 153.069901 30845.330078 154.077698 23409.470703 155.085403 89980.25 156.093399 13247.110352 157.064697 88969.476562 157.101105 31960.810547 158.072403 13932.80957 159.080307 84703.710938 161.0961 15080.480469 165.069794 62791.589844 166.077698 43948.109375 167.085495 76998.578125 168.093307 26571.830078 169.101196 59683.929688 171.080399 34753.820312 171.116898 14548.089844 173.095993 13826.459961 178.077606 45377.171875 179.085495 68749.109375 180.093307 25217.679688 181.101196 58344.761719 183.080399 35702.488281 183.116806 36672.398438 184.088303 23779.630859 185.0961 50666.691406 186.103897 23930.75 187.111496 15068.040039 192.093307 16485.019531 193.101196 31543.400391 195.116898 31952.769531 197.0961 51877.53125 198.103897 37016.871094 199.111801 144584.65625 200.119598 34550.191406 205.101196 16010.0 207.117004 20850.830078 211.111801 19820.089844 212.119507 16006.55957 214.135193 23666.800781 225.127502 14681.44043 227.143295 13054.740234 238.135101 22697.349609 253.158798 28246.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013934024 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Trenbolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-OWSLCNJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934024 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934024 SCANS=243 43.0177 15058.879883 55.017601 23131.179688 55.054001 39921.210938 67.054001 34893.949219 77.0383 40923.101562 79.054001 110370.023438 81.069603 37272.488281 83.048897 102016.65625 91.054001 216943.015625 93.069603 36720.351562 95.048897 76436.4375 103.054001 33077.21875 105.069702 178487.21875 107.048897 212510.71875 109.064598 22418.650391 115.0541 93102.960938 116.061897 27524.810547 117.069702 100781.382812 119.085297 28504.599609 121.064697 15428.660156 127.054001 14493.55957 128.061905 136357.625 129.069702 154052.0625 130.077606 29969.839844 131.049103 30499.019531 131.085403 67765.578125 133.064606 76936.671875 135.080307 26829.060547 141.069794 170258.09375 142.077606 57950.550781 143.085403 69074.757812 144.056793 45937.949219 145.064697 56590.199219 145.101105 19859.759766 147.080307 19348.380859 152.061996 38367.089844 153.069794 82705.296875 154.077606 50218.980469 155.085495 118285.359375 156.093201 17346.039062 157.064697 90986.460938 157.100998 26223.560547 158.072495 14040.719727 159.080399 48839.070312 165.069794 147224.453125 166.077698 80420.421875 167.085495 115589.242188 168.093307 25168.439453 169.064697 15514.519531 169.101105 46217.53125 171.080307 28522.939453 178.077698 82623.90625 179.085403 91587.8125 180.093201 23934.419922 181.101196 65864.960938 182.072495 15227.040039 183.080505 38724.191406 183.116806 15690.379883 184.088501 16447.230469 185.0961 39375.671875 191.085495 22009.119141 192.093399 22841.419922 193.101196 24550.460938 195.080704 15172.150391 195.117004 15850.490234 197.095993 35515.859375 199.111801 87900.210938 205.101105 16177.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013934025 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Trenbolone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-OWSLCNJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934025 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934025 SCANS=244 55.0177 29543.580078 55.054001 44021.089844 65.038399 22678.759766 67.054001 28384.939453 77.0383 73959.390625 79.054001 124426.40625 81.069702 20664.179688 83.048897 73195.828125 91.054001 271393.90625 93.069702 17913.839844 95.048897 126998.773438 103.054001 49435.03125 105.069702 145740.765625 107.049004 159872.484375 115.0541 191211.421875 116.061996 46527.558594 117.069702 87167.992188 127.0541 33058.089844 128.061996 237468.03125 129.069794 167543.71875 130.077698 19047.980469 131.049103 39900.949219 131.085495 30988.560547 133.064804 35531.839844 141.069794 210951.125 142.077606 59150.121094 143.085495 44702.269531 144.057007 46366.609375 145.064804 62443.019531 152.062103 84021.546875 153.069901 125295.101562 154.077698 55981.828125 155.085495 89231.5 157.064804 66333.140625 159.080399 19316.410156 165.069901 227022.46875 166.077698 83736.421875 167.085602 107250.710938 169.064896 21979.009766 169.101196 19458.689453 178.077805 108702.6875 179.085602 72179.039062 181.064896 22403.060547 181.101303 35856.550781 183.080505 21364.5 191.085693 28611.640625 199.111893 28922.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013934026 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="beta-Trenbolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1 INCHIAUX=MEHHPFQKXOUFFV-OWSLCNJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934026 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934026 SCANS=245 55.054001 27370.390625 65.0383 32583.279297 67.054001 27216.929688 77.0383 89137.710938 79.054001 86911.3125 81.069702 30159.400391 83.048897 76277.242188 91.054001 199936.875 93.069702 28141.119141 95.048897 96677.648438 103.054001 38947.011719 105.069702 110898.992188 107.048897 151874.125 107.085403 20941.869141 115.0541 235740.125 116.061897 30298.179688 117.069702 70235.382812 119.085403 22864.060547 121.064598 23217.720703 127.0541 38207.21875 128.061905 223451.78125 129.069794 115549.882812 131.048996 29949.939453 131.085403 54743.878906 133.064697 77997.8125 135.080307 32008.199219 141.069794 187301.8125 142.077698 37350.449219 143.085495 61004.390625 144.0569 33000.878906 145.064697 64572.109375 145.101105 40018.699219 147.080505 23322.289062 147.695908 21237.929688 152.061996 118555.59375 153.069794 101111.742188 154.077698 34820.148438 155.085495 89614.882812 157.064697 83257.773438 157.101196 24034.199219 159.080399 66521.632812 165.069794 236193.5 166.077606 64432.109375 167.085495 91600.3125 169.064697 21986.890625 169.101196 44647.109375 171.080597 29269.589844 178.077805 103486.742188 179.085495 83486.09375 180.093399 20578.779297 181.064697 21055.160156 181.101196 50924.558594 183.080505 37848.261719 183.116898 27782.369141 184.088394 19600.050781 185.096207 39510.011719 191.085602 24021.669922 193.101303 27413.769531 195.117096 28058.650391 197.096207 49629.058594 198.104095 31202.259766 199.111801 145643.125 200.119507 23189.089844 211.111801 26711.300781 214.135406 32474.560547 225.127701 24901.390625 227.143204 33672.410156 238.135498 37254.191406 253.159103 107920.257812 271.169891 37655.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013934027 PEPMASS=345.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=16beta-Hydroxystanozolol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C INCHI=InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=IZGBPAAEPVNBGA-BWPSUJIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934027 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934027 SCANS=246 52.916698 1900.300049 52.917702 8040.899902 52.918201 5963.279785 52.918598 3998.870117 52.919102 1975.339966 52.919399 3155.649902 52.9202 3476.51001 154.663193 2892.550049 345.253387 1277696.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934028 PEPMASS=345.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=16beta-Hydroxystanozolol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C INCHI=InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=IZGBPAAEPVNBGA-BWPSUJIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934028 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934028 SCANS=247 154.664093 3458.060059 154.675705 2164.669922 345.253387 1120951.625 END IONS BEGIN IONS TITLE=CCMSLIB00013934029 PEPMASS=345.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=16beta-Hydroxystanozolol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C INCHI=InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=IZGBPAAEPVNBGA-BWPSUJIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934029 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934029 SCANS=248 81.044296 133810.015625 95.059998 38438.371094 95.085098 36380.988281 107.084999 31075.410156 109.0756 32913.679688 121.1008 31071.240234 345.253387 894773.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934030 PEPMASS=345.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=16beta-Hydroxystanozolol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C INCHI=InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=IZGBPAAEPVNBGA-BWPSUJIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934030 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934030 SCANS=249 67.053902 43930.03125 79.053802 39845.589844 81.044296 814898.6875 81.069504 101220.21875 83.059898 60026.449219 91.053802 33732.109375 93.069504 108583.828125 95.059898 214466.234375 95.085098 212496.15625 105.069504 90353.21875 107.059998 43024.300781 107.085098 161724.671875 109.0756 156719.40625 109.1008 82985.796875 119.085098 95952.34375 121.0756 63780.621094 121.1008 136280.9375 123.080002 67831.046875 123.091202 42657.359375 131.085205 30369.830078 133.075699 32321.570312 133.1008 71190.070312 135.091293 72562.242188 135.116394 49075.601562 137.095703 46615.871094 145.1008 37902.921875 147.091293 42427.738281 147.116394 36536.5 149.106903 64110.898438 159.116394 62646.519531 161.106903 39492.261719 163.122604 41584.488281 173.132095 39234.648438 175.122604 58614.570312 177.138306 34589.371094 189.138306 41783.929688 201.138306 29581.179688 203.1539 29613.279297 345.253601 332922.125 END IONS BEGIN IONS TITLE=CCMSLIB00013934031 PEPMASS=345.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=16beta-Hydroxystanozolol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C INCHI=InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=IZGBPAAEPVNBGA-BWPSUJIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934031 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934031 SCANS=250 43.017601 56269.171875 55.053902 50819.71875 67.053902 136501.21875 79.053902 109303.601562 81.044403 1342889.625 81.069504 174139.734375 83.059998 58510.269531 91.053902 104842.601562 93.069504 207115.296875 95.059998 295034.3125 95.085197 286063.59375 105.069504 161041.515625 107.060097 70139.953125 107.085197 187705.921875 109.075699 151815.6875 109.100899 95204.796875 119.085197 123536.890625 121.075699 79555.15625 121.100899 122472.609375 123.080101 59170.289062 133.1008 70375.976562 135.0914 78491.460938 149.106995 49690.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013934032 PEPMASS=345.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=16beta-Hydroxystanozolol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C INCHI=InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=IZGBPAAEPVNBGA-BWPSUJIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934032 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934032 SCANS=251 43.0177 73495.632812 54.0336 87554.632812 55.054001 81929.546875 67.054001 182541.703125 79.054001 170861.25 81.044403 1364341.25 81.069603 164924.625 91.054001 192701.078125 93.069603 198275.5625 95.048897 59856.941406 95.060097 221229.734375 95.085297 190607.78125 99.055099 42539.921875 105.069702 175796.140625 107.060204 58255.769531 107.085297 120623.742188 109.075798 77289.882812 109.100998 42629.441406 119.085297 86782.03125 121.075798 51925.078125 121.100998 49613.859375 135.091599 43700.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013934033 PEPMASS=345.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="16beta-Hydroxystanozolol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C INCHI=InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=IZGBPAAEPVNBGA-BWPSUJIGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934033 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934033 SCANS=252 54.033501 56235.539062 67.053802 86610.359375 79.053802 87295.351562 81.044296 756677.375 81.069397 85144.867188 91.053802 116616.851562 93.069397 94833.5 95.059898 140212.921875 95.085098 125476.25 105.069397 97753.109375 107.085098 87873.640625 109.0756 70053.257812 119.085098 57907.390625 121.1007 62527.910156 345.253387 1762812.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934034 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyltestosterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=GCKMFJBGXUYNAG-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934034 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934034 SCANS=253 97.0644 368704.78125 109.0644 200357.125 177.163498 45424.121094 189.163406 98606.546875 227.179092 40230.929688 267.210693 73905.5 285.221191 174479.4375 303.231689 2204132.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934035 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyltestosterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=GCKMFJBGXUYNAG-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934035 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934035 SCANS=254 83.049004 104076.421875 95.085403 214399.875 97.064598 1969477.5 107.085403 126030.960938 109.064697 1520894.375 109.101097 97722.523438 119.085403 86954.476562 121.101097 132246.46875 123.080299 125021.859375 133.101105 94182.6875 135.116699 85461.679688 159.116699 119440.898438 161.132401 78059.101562 177.127304 99761.570312 177.163803 131259.890625 189.163803 256715.125 211.148102 76239.507812 227.179398 143185.421875 245.190002 75940.859375 267.210907 144681.0625 285.221497 188654.234375 303.231995 287769.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013934036 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyltestosterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=GCKMFJBGXUYNAG-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934036 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934036 SCANS=255 79.054001 127650.132812 81.069603 176398.6875 83.048897 142959.796875 93.069603 169703.578125 95.085297 323547.0625 97.064499 2536886.5 105.069603 121383.257812 107.085297 244959.328125 109.064598 2355139.5 109.100899 116134.6875 119.085297 182481.984375 121.064598 73532.890625 121.100998 223639.734375 123.080299 250217.75 133.100998 167754.15625 135.116592 81605.351562 145.100998 77484.101562 147.116699 86355.757812 159.116699 118497.367188 161.132294 81450.640625 171.116699 69367.929688 189.163803 80565.789062 227.179504 72881.367188 END IONS BEGIN IONS TITLE=CCMSLIB00013934037 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyltestosterone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=GCKMFJBGXUYNAG-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934037 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934037 SCANS=256 67.054001 120012.242188 79.054001 348313.375 81.069603 360326.96875 83.048897 129903.726562 91.054001 171509.09375 93.069702 275041.5 95.085297 312415.84375 97.064598 2197409.75 105.069702 214061.453125 107.085403 242344.703125 109.064598 2073606.0 119.085403 208479.609375 121.101097 152588.96875 123.080299 278872.0 133.101105 132676.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013934038 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyltestosterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=GCKMFJBGXUYNAG-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934038 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934038 SCANS=257 41.038399 54556.628906 43.0177 127550.460938 55.017601 60572.058594 55.054001 76895.929688 67.054001 201329.578125 69.069603 84990.609375 77.0383 76161.398438 79.054001 607299.75 81.069603 481896.90625 83.048897 111627.898438 91.054001 345398.21875 93.069702 281479.15625 95.048897 130424.828125 95.085297 230453.984375 97.064598 1536478.75 105.069702 276974.1875 107.085297 154822.265625 109.064598 1342370.5 117.069702 60594.730469 119.085403 162127.125 121.064598 59626.859375 121.101097 59667.878906 123.080299 198615.4375 131.085403 71732.226562 133.100998 65452.789062 145.101105 46353.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934039 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyltestosterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=GCKMFJBGXUYNAG-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934039 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934039 SCANS=258 41.038399 78085.28125 43.017601 173468.9375 53.0383 63662.851562 55.017601 84556.429688 55.054001 110462.15625 65.0383 54744.828125 67.053902 232643.265625 69.069603 85092.5625 77.0383 149354.3125 79.053902 753466.25 81.069603 470146.8125 83.048798 85472.65625 91.053902 498306.03125 93.069603 197692.234375 95.048798 243910.296875 95.085197 145219.8125 97.064499 908498.9375 103.054001 40654.53125 105.069603 252292.390625 107.085297 63233.761719 109.064499 682038.125 117.069603 60849.320312 119.085297 98447.398438 121.064499 38942.171875 123.0802 99935.617188 128.061798 37114.878906 129.069595 50844.070312 131.085297 43515.441406 END IONS BEGIN IONS TITLE=CCMSLIB00013934040 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methyltestosterone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=GCKMFJBGXUYNAG-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934040 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934040 SCANS=259 67.054001 136700.671875 77.0383 168334.375 79.054001 443491.8125 81.069702 289626.65625 83.048897 90501.898438 91.054001 311768.125 93.069702 174122.953125 95.049004 180209.125 95.085297 198029.625 97.064598 1427471.625 105.069702 184660.328125 107.085403 144111.796875 109.064598 1321232.5 119.085403 135302.734375 121.101097 97624.03125 123.080299 175842.765625 133.101105 90689.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013934041 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Boldenone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934041 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934041 SCANS=260 52.918301 20663.550781 55.9016 8942.469727 60.116199 8808.080078 67.053802 11694.55957 81.07 20442.650391 93.07 15549.490234 107.085503 11983.830078 109.101196 29291.439453 121.064697 818893.4375 123.116501 25450.259766 132.966095 9605.400391 133.064697 55332.980469 135.080399 40098.429688 135.116806 625028.3125 147.080399 97745.28125 147.117004 68615.242188 149.132401 254118.15625 159.080399 37561.269531 161.096298 18255.740234 161.132294 83799.0625 173.0961 141002.234375 186.731903 9964.360352 187.111206 36648.558594 188.642105 11298.030273 199.112 20163.150391 269.190094 386728.84375 287.200714 193870.171875 289.424408 9446.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013934042 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Boldenone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934042 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934042 SCANS=261 51.0536 9712.049805 51.782902 8860.860352 57.8363 8488.849609 67.0541 24376.839844 69.069504 8472.330078 71.804298 8670.94043 73.403999 7764.419922 79.054001 21208.830078 81.069504 60409.859375 88.6054 9940.009766 91.053802 22854.220703 93.069603 74320.1875 95.085197 38766.910156 102.6455 9865.05957 105.069603 31928.800781 107.085297 53981.539062 109.101097 41214.640625 119.085602 21693.349609 121.064499 2021177.5 123.116402 25224.130859 133.064606 58975.171875 133.1008 15746.410156 135.080093 67922.882812 135.116592 639062.0625 142.702499 8684.339844 145.064499 12758.160156 147.0802 96744.648438 147.116699 142423.625 149.132294 199114.125 159.080002 53274.0 161.095596 14549.269531 161.132294 94398.859375 173.095993 155618.296875 183.990707 10248.009766 187.111603 28927.410156 199.111298 12904.030273 260.996307 9505.849609 269.190399 30873.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013934043 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Boldenone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934043 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934043 SCANS=262 41.4067 9227.379883 52.918999 17035.410156 55.053902 14225.19043 67.054001 47742.019531 77.0382 16895.119141 79.053902 73452.71875 81.069603 90681.328125 90.042397 8380.910156 91.054001 90102.257812 93.063698 12335.209961 93.069603 205986.1875 95.048798 30178.710938 95.085197 31834.339844 103.054298 11443.870117 105.069702 81733.289062 107.079102 11198.740234 107.085297 122308.367188 109.100998 22325.109375 119.085098 54554.03125 121.064499 2344674.5 133.064499 55957.71875 133.100998 25253.349609 135.080093 67535.046875 135.116592 303699.0 145.064407 14526.25 145.101501 15482.5 147.080307 89368.203125 147.116806 94592.28125 149.132202 75271.34375 150.799805 10511.75 158.072601 13833.799805 159.080902 39278.410156 161.095993 17157.859375 161.132095 28105.310547 170.434402 9944.019531 171.080597 10493.650391 173.095795 71628.40625 216.7285 8709.879883 237.264297 8695.969727 271.547699 9557.360352 END IONS BEGIN IONS TITLE=CCMSLIB00013934044 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Boldenone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934044 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934044 SCANS=263 40.544899 9138.410156 52.918499 19514.179688 55.053902 21431.75 56.217098 8417.519531 58.955799 9915.870117 67.053902 73531.257812 69.069603 10639.169922 77.0383 107657.15625 79.053902 118217.539062 81.069504 111921.757812 91.053902 300537.125 93.069603 366739.1875 95.048798 143914.828125 95.085197 30011.619141 103.054199 32924.601562 105.044601 17353.710938 105.069603 136605.015625 107.085297 116165.460938 109.101097 9975.150391 115.053902 13502.30957 117.069504 18299.339844 119.085197 58614.609375 121.064499 2033924.125 124.388603 10873.320312 131.085297 14788.929688 132.0569 17542.759766 133.064697 33653.351562 133.100998 14737.599609 135.080093 42675.039062 135.116699 74751.820312 145.064499 33683.03125 145.101303 12728.429688 147.0802 41639.089844 147.116592 21849.070312 149.132202 14881.0 158.072205 17927.429688 159.080002 30057.779297 171.079407 13673.669922 173.0961 23806.310547 END IONS BEGIN IONS TITLE=CCMSLIB00013934045 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Boldenone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934045 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934045 SCANS=264 41.038399 12832.870117 43.017601 12232.469727 51.0228 14805.19043 52.918499 23158.949219 53.038399 10683.120117 55.017502 10818.480469 55.0541 20174.380859 65.038498 18355.119141 67.053902 76085.046875 67.982002 11770.610352 77.0383 210330.09375 77.522797 9375.349609 78.046303 11442.049805 79.053902 140651.578125 81.069603 94279.671875 91.053902 561091.5 93.069603 319531.25 95.048798 408141.9375 95.085098 20089.490234 103.053902 85494.992188 103.973701 11108.719727 105.044502 49138.820312 105.069603 132500.4375 107.049004 22295.599609 107.085197 61280.96875 109.0644 13876.360352 115.053802 34100.378906 117.069901 24142.050781 119.085197 43337.0 121.064499 1279224.25 129.069794 15157.410156 132.057205 16501.619141 135.080093 10195.320312 135.117294 13449.169922 144.056396 13246.169922 145.065002 12072.379883 145.102493 15614.639648 147.080597 15588.849609 147.116394 13063.450195 154.6772 12429.519531 158.072403 19553.970703 189.804504 11053.040039 219.582596 10460.169922 248.442001 9361.780273 265.814697 9878.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013934046 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Boldenone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934046 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934046 SCANS=265 41.038399 11745.929688 43.0177 12464.169922 47.469299 9730.379883 51.022701 52420.089844 51.5219 9179.669922 52.917999 22548.230469 53.0383 22260.589844 55.017601 13133.419922 55.0541 25143.599609 57.208401 12246.150391 65.0383 41019.558594 67.054001 61661.191406 68.415901 9016.150391 70.524101 9087.040039 77.0383 422164.4375 78.046501 22457.099609 79.053902 146810.390625 81.069603 65118.199219 91.053902 697496.75 93.063797 12933.839844 93.069603 202608.34375 95.048798 640341.9375 95.542 9963.400391 103.053902 85210.148438 105.044502 97139.890625 105.062698 10146.679688 105.069603 100058.898438 107.085297 24979.740234 115.054001 52080.078125 117.069702 25346.650391 119.085403 24171.5 121.064499 602105.5 128.062103 11140.070312 129.069107 22189.310547 131.049606 15546.650391 132.057907 10631.580078 158.071701 13858.849609 181.612503 9083.549805 END IONS BEGIN IONS TITLE=CCMSLIB00013934047 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="alpha-Boldenone_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=RSIHSRDYCUFFLA-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934047 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934047 SCANS=266 50.014999 11351.209961 51.022701 92021.742188 52.767399 8505.599609 53.038399 18094.890625 55.053799 16472.050781 57.431801 9154.969727 65.0382 68623.5625 67.053902 61694.5 76.9077 8515.650391 77.0383 318358.78125 78.045998 19298.25 78.381401 10940.219727 79.053902 107208.117188 81.069603 68057.242188 91.053902 439763.4375 93.069603 175600.46875 95.048897 373993.28125 95.085197 17704.449219 103.053902 44557.238281 105.044502 51660.601562 105.069504 85108.117188 107.085297 55794.660156 109.064796 11265.360352 109.1008 15618.049805 115.0541 38196.398438 117.069504 21131.910156 119.085297 46084.511719 121.064499 1323698.625 128.061905 14280.05957 129.069305 14638.530273 132.057098 13427.719727 133.064606 27902.019531 135.080093 21503.320312 135.116592 98998.609375 145.064804 13502.849609 147.080399 31269.789062 147.116592 42203.921875 147.668396 19691.0 147.678101 27779.089844 147.699402 24946.689453 147.709702 18820.589844 149.132202 22991.449219 158.072693 12828.879883 159.080399 19485.25 173.096298 27013.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013934048 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epinandrolone; alpha-Nortestosterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17+,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-SHRADXDESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934048 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934048 SCANS=267 46.570499 8372.330078 52.9189 22936.429688 81.069397 28627.050781 83.048698 34111.671875 93.069397 12102.740234 95.085098 20904.310547 106.364799 9488.469727 107.048698 66740.617188 107.085197 10874.200195 109.057297 13423.980469 109.064301 143765.0 119.0849 9745.650391 121.100403 31085.380859 143.085007 24827.830078 145.100693 194191.75 147.116196 59368.761719 149.095795 39235.910156 149.132004 81891.296875 156.674896 9888.450195 157.100998 22593.070312 159.116394 16996.060547 161.095901 15976.089844 161.132202 15181.150391 163.111206 59286.019531 169.100296 12463.259766 171.116104 40393.441406 175.111404 9393.879883 175.146393 22850.570312 183.116501 43919.628906 185.131897 42024.160156 187.147598 46749.679688 197.131699 43616.449219 199.147598 52958.050781 201.127197 15771.830078 201.833099 10543.94043 203.142593 39332.929688 206.440903 8830.540039 211.146606 15394.5 230.660095 9269.259766 239.179001 335745.34375 257.189606 555790.5 275.200287 3233870.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934049 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epinandrolone; alpha-Nortestosterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17+,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-SHRADXDESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934049 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934049 SCANS=268 40.966801 10249.780273 44.342602 8261.669922 55.0541 9656.469727 57.033401 14930.629883 67.0541 30917.919922 76.027199 9027.830078 79.0541 61718.238281 80.083298 8740.219727 81.069801 145479.96875 83.049004 264521.96875 83.085701 10283.320312 85.064598 25417.990234 91.0541 52412.769531 93.069801 143557.59375 95.085403 147919.78125 97.064796 15381.790039 105.069801 104580.773438 107.049103 274288.4375 107.085503 133475.65625 109.064697 1131022.375 109.100998 58762.609375 111.080803 8831.389648 117.069901 38751.050781 119.085503 67828.757812 121.101097 141241.671875 123.080399 45231.828125 123.116402 11526.759766 129.069794 42955.929688 131.085403 92989.726562 133.064407 15591.719727 133.101105 102277.28125 135.080505 40684.359375 135.116898 98254.367188 137.095993 13231.959961 141.069702 25907.339844 143.085495 143662.484375 145.101105 637359.25 147.080307 30129.779297 147.116898 377261.09375 149.095993 172327.46875 149.132507 259985.359375 155.085693 11088.629883 157.101105 109986.65625 159.116898 97746.226562 161.0961 84853.109375 161.132507 101042.609375 163.111801 186173.515625 165.126495 9939.5 169.101105 70114.132812 171.116806 123322.539062 173.132507 51688.539062 175.111496 34799.261719 175.147903 93825.523438 183.116699 163727.34375 185.132401 233856.953125 187.111404 51008.730469 187.147995 179883.109375 191.141495 12382.019531 197.132401 155937.4375 199.148102 207966.53125 201.127396 117768.109375 203.142899 151643.296875 211.148193 53572.378906 213.163803 31243.810547 215.143402 12404.429688 215.178101 17238.789062 217.1604 9619.200195 239.179306 493099.0625 257.189911 471708.09375 275.200592 488067.59375 275.234894 20897.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013934050 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epinandrolone; alpha-Nortestosterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17+,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-SHRADXDESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934050 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934050 SCANS=269 43.0177 14508.349609 43.7724 8728.400391 46.947498 8128.700195 48.1348 8566.790039 52.917599 14982.05957 52.9202 13954.330078 54.742599 9071.030273 55.0177 11435.599609 55.054001 29365.820312 55.056702 8050.27002 57.033298 33943.890625 66.343498 9989.769531 67.054001 91687.726562 69.069504 23067.990234 76.9207 9426.049805 77.038399 13410.959961 79.053902 219834.78125 81.069504 352217.59375 83.048798 477033.78125 83.085297 14453.299805 84.619698 11361.80957 85.064499 27260.349609 91.048203 13870.759766 91.053902 214267.4375 93.069504 374642.53125 95.048798 27720.720703 95.078796 12850.599609 95.085197 226209.0625 97.064598 19080.199219 105.069603 302045.8125 107.040901 17023.869141 107.048897 315121.84375 107.085197 244419.921875 109.064499 1936207.625 109.100899 70306.398438 111.080597 15926.429688 117.069504 90794.546875 119.085197 226957.171875 121.063797 17492.529297 121.100899 129082.570312 123.080101 63019.601562 123.116402 11028.839844 128.061798 13889.419922 129.069595 99194.476562 131.085297 184187.234375 133.064606 21794.509766 133.100906 199079.25 135.080093 65516.019531 135.116592 88452.148438 137.095795 16059.330078 141.069595 55836.671875 142.077393 12598.879883 143.073898 13952.769531 143.085297 216585.484375 145.100906 603463.0 147.080399 36415.910156 147.116592 363655.5 149.095901 136789.53125 149.132202 118643.242188 155.085495 57543.828125 157.100906 96762.5625 159.116501 106199.117188 161.095901 84574.3125 161.132202 64416.179688 163.111496 99508.382812 168.092499 12764.889648 169.100906 81801.976562 171.116501 84400.59375 173.132202 32655.220703 173.843597 9174.25 175.111298 35615.019531 175.147598 30554.160156 183.116699 127569.84375 185.132294 230400.09375 187.111298 26037.630859 187.147903 132066.484375 197.132202 131171.6875 199.147903 130605.59375 201.127197 102660.34375 203.143295 53663.96875 211.147995 33141.078125 213.1642 18753.199219 215.181 9542.230469 239.179306 92397.78125 257.190186 64550.058594 275.197815 10551.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013934051 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epinandrolone; alpha-Nortestosterone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17+,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-SHRADXDESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934051 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934051 SCANS=270 41.038399 24842.019531 43.017601 38251.449219 52.917301 16842.320312 52.9198 12563.030273 53.038399 22841.130859 55.017799 19260.769531 55.054001 86116.539062 57.033298 23462.519531 61.136101 8795.469727 64.605598 9472.429688 65.038498 22420.699219 67.050697 11038.25 67.053902 175430.421875 68.724998 8467.69043 69.033302 13941.419922 69.069504 26038.109375 77.0383 58276.050781 79.054001 521951.8125 81.069603 605977.0 83.048798 566740.5 84.431198 9502.070312 85.064796 13067.290039 91.053902 541333.0 92.9701 10207.469727 93.069603 511501.125 94.040901 11526.679688 95.048897 89671.929688 95.085297 234265.84375 97.064598 30634.910156 103.053802 11341.410156 105.069603 572708.375 107.048897 281969.53125 107.085297 207475.6875 109.064598 1872848.875 109.100998 42658.628906 110.9002 9260.730469 111.080299 21968.099609 115.054298 20964.529297 116.061996 12385.019531 117.069603 181023.796875 119.085297 237103.359375 121.065002 18920.519531 121.100998 83075.632812 123.080399 58770.199219 128.061905 53145.101562 129.069702 146621.375 130.077499 43587.628906 131.085297 193012.515625 133.064407 27365.869141 133.100998 145467.25 135.0802 44890.191406 135.116501 43071.75 141.069702 63336.410156 142.077499 40286.46875 143.073593 16484.240234 143.085403 196002.71875 145.065002 11643.490234 145.100998 349336.15625 147.080704 27302.580078 147.116699 139544.9375 149.095901 69774.4375 149.132401 17471.800781 154.077103 14263.580078 155.085602 81646.1875 157.101105 80462.132812 159.079697 10853.530273 159.116699 63061.089844 161.095993 54856.800781 161.132599 33324.148438 163.111893 24719.150391 167.086105 10838.839844 168.093399 16031.200195 169.100693 36111.078125 170.109497 13477.80957 171.116699 30770.369141 173.132797 12532.469727 182.110107 10654.360352 183.116699 53230.589844 185.132294 63079.871094 187.147705 28064.080078 197.132797 39531.109375 199.147995 24696.019531 199.963593 10836.570312 201.127106 27274.939453 209.130798 12087.44043 211.147003 11815.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013934052 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epinandrolone; alpha-Nortestosterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17+,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-SHRADXDESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934052 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934052 SCANS=271 41.038399 39879.199219 43.017601 51704.859375 52.918701 22730.019531 53.0383 45123.511719 55.017601 39186.78125 55.053902 153984.34375 57.033199 15591.280273 63.425201 8891.570312 65.0382 43118.671875 65.041801 12011.639648 67.053902 232065.328125 69.069504 22050.660156 77.034203 12380.730469 77.0382 140337.234375 79.053902 826836.25 81.033302 10904.139648 81.069504 720846.625 83.048798 502881.0625 91.053802 790993.4375 93.069504 378584.625 94.040901 12501.429688 95.048798 244714.6875 95.085197 154380.234375 97.064697 22753.660156 103.053902 47648.351562 103.807404 8489.469727 105.044998 14937.049805 105.069504 592443.3125 107.048798 238458.734375 107.085197 119454.617188 109.0644 1027465.625 109.1008 13194.259766 115.053902 82189.601562 116.061798 33110.828125 117.069504 219579.984375 119.085197 201337.921875 121.0653 9966.679688 121.101402 23109.369141 123.080101 26976.009766 128.061707 140835.109375 128.418701 11169.980469 129.069504 166583.203125 130.077499 71689.992188 131.085205 132435.78125 133.064606 17827.029297 133.1008 55989.960938 135.079803 20539.130859 135.116898 12065.910156 141.069595 90281.5625 142.077393 67417.523438 143.085205 115818.640625 144.093399 14984.950195 145.064606 20313.699219 145.100906 128433.546875 147.080704 10125.929688 147.116699 34818.269531 149.095596 29272.150391 153.069504 23635.400391 154.077698 19133.679688 155.085403 71708.570312 156.092407 13395.330078 157.1008 41848.210938 159.081406 8674.990234 159.116501 18213.800781 161.096207 22034.269531 167.085693 12203.790039 168.092407 15450.040039 169.101105 22356.650391 170.108398 12398.620117 171.116196 12236.05957 178.747803 8739.519531 183.116501 19206.800781 239.409897 10079.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934053 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epinandrolone; alpha-Nortestosterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17+,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-SHRADXDESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934053 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934053 SCANS=272 41.038399 46646.410156 43.017601 66500.53125 51.022701 36211.300781 52.9193 20564.480469 53.0383 92902.742188 53.203899 9971.709961 55.017502 56268.648438 55.053902 186601.578125 55.057098 8988.969727 55.836102 8662.790039 65.0382 99374.351562 67.053902 232188.640625 69.033203 15334.450195 69.069603 10201.980469 75.316902 9331.839844 77.0382 260251.296875 79.053902 933312.5625 81.0336 16589.599609 81.069504 556003.375 83.048798 369316.1875 91.053802 982593.5625 93.063698 12654.959961 93.069504 205156.125 94.0411 24178.449219 95.048798 425274.34375 95.085098 70024.109375 97.064102 10591.790039 103.053902 87883.976562 104.061798 13326.549805 105.044296 51303.730469 105.069504 462635.09375 107.048798 154756.203125 107.085098 48916.371094 109.0644 447029.71875 109.432404 9314.19043 115.053802 127521.859375 116.061699 55445.910156 117.069504 187022.484375 119.085197 88641.507812 121.0644 9700.980469 127.054199 17152.789062 128.061798 191374.109375 129.069504 165770.328125 130.077393 64272.378906 131.085297 72115.25 133.100693 17610.539062 135.0811 15072.259766 141.069397 87013.289062 142.077606 35581.03125 143.085403 38741.558594 145.064407 28925.990234 145.100601 39174.320312 153.069595 35656.949219 154.076996 21464.490234 155.059799 10590.5 155.085098 43719.640625 167.085297 27226.140625 169.100494 14451.160156 181.101196 11010.660156 199.601196 9618.530273 229.326004 9677.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013934054 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Epinandrolone; alpha-Nortestosterone_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17+,18-/m0/s1 INCHIAUX=NPAGDVCDWIYMMC-SHRADXDESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934054 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934054 SCANS=273 47.865101 8829.879883 51.022701 70175.851562 53.0383 71494.898438 55.017601 33890.851562 55.053902 115252.203125 57.033199 31360.179688 59.176899 8231.259766 65.0383 130088.398438 66.046303 25828.859375 67.050697 11709.730469 67.053902 163159.546875 69.033401 14761.509766 69.069702 15152.860352 77.0382 304966.46875 77.344101 10064.099609 78.046402 21118.630859 78.318199 8405.929688 79.053902 655090.125 81.033096 13372.769531 81.069504 451490.96875 83.048798 437919.65625 83.5093 9181.200195 85.064903 9521.469727 91.053902 742133.75 93.063698 15012.570312 93.069504 261122.765625 94.041 28432.929688 95.048798 334048.625 95.085197 136555.78125 97.064598 26011.519531 103.053802 49404.128906 105.044403 37657.691406 105.069603 401714.21875 107.048798 205444.21875 107.078796 10907.389648 107.085297 109810.273438 109.064499 1090828.125 109.100899 30170.480469 115.053902 150585.625 116.061699 33926.859375 117.069603 151295.484375 119.076698 12825.349609 119.085197 163820.15625 121.063904 11267.929688 121.100899 52491.289062 123.080399 31533.789062 123.116997 9076.070312 127.0541 24379.279297 128.061798 173478.703125 129.069504 152090.6875 130.077301 33117.171875 131.085297 126786.351562 133.064499 16868.789062 133.100906 107980.59375 135.0802 30671.570312 135.116501 36367.519531 141.069702 87557.96875 142.077499 35907.238281 143.085403 130354.601562 144.092896 9913.280273 145.064804 20361.449219 145.100906 260560.203125 147.080399 23724.330078 147.116592 140887.03125 147.668701 22852.779297 147.678604 24734.279297 147.6996 24691.050781 147.709503 15104.209961 148.087997 10833.44043 149.095703 57674.730469 149.131897 30243.300781 152.060699 14062.969727 153.069504 31136.519531 154.077499 13732.44043 155.085098 59536.570312 157.1008 49847.550781 159.116501 44333.148438 161.095901 32624.070312 161.132599 31299.480469 163.111694 34245.808594 167.085602 12617.509766 169.101196 39110.621094 170.108505 10503.259766 171.117096 32231.080078 173.132294 21095.570312 174.479004 10353.700195 175.112106 15353.799805 183.116592 65495.628906 185.132095 75006.15625 187.147995 45942.921875 197.132401 49051.21875 199.147797 48895.460938 201.127197 43421.800781 203.143402 19287.849609 211.1492 15450.889648 239.179199 34941.878906 257.189392 23577.509766 262.510712 9576.799805 END IONS BEGIN IONS TITLE=CCMSLIB00013934055 PEPMASS=142.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimetridazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3 INCHIAUX=IBXPYPUJPLLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934055 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934055 SCANS=274 52.918499 6148.879883 52.919201 6626.470215 56.049301 8473.860352 95.060204 13802.969727 96.067902 241849.25 112.062897 14087.950195 142.060806 804707.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013934056 PEPMASS=142.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimetridazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3 INCHIAUX=IBXPYPUJPLLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934056 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934056 SCANS=275 42.033699 6601.959961 54.0336 14895.830078 55.0415 12971.700195 56.049301 22862.119141 81.044502 63941.949219 95.060204 152001.34375 96.068001 604885.5 112.063103 13257.290039 142.061005 125205.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013934057 PEPMASS=142.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dimetridazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3 INCHIAUX=IBXPYPUJPLLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934057 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934057 SCANS=276 42.033699 48120.789062 52.916801 2833.610107 52.917599 10057.669922 52.9184 2328.550049 52.919399 8237.129883 52.919998 3837.679932 54.033699 86764.429688 55.0415 12858.620117 56.0494 5120.370117 68.0494 2941.97998 81.044601 97569.46875 95.060303 101573.460938 96.0681 16952.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013934058 PEPMASS=142.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimetridazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3 INCHIAUX=IBXPYPUJPLLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934058 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934058 SCANS=277 42.033699 21829.970703 52.917999 9798.780273 52.919102 3654.790039 54.0336 74402.671875 55.0415 32796.238281 56.049301 19490.199219 81.039803 3810.159912 81.044403 176508.40625 95.060097 287412.875 96.067902 263238.125 142.061005 5021.47998 147.697998 1396.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934059 PEPMASS=142.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimetridazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3 INCHIAUX=IBXPYPUJPLLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934059 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934059 SCANS=278 42.033699 35360.550781 52.918201 8528.490234 52.9189 4568.77002 54.0336 122286.992188 55.041401 29343.779297 56.049301 17309.589844 68.0494 8902.599609 81.039803 3500.600098 81.044502 201872.4375 95.054001 3811.47998 95.060097 235025.0625 96.067902 51298.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013934060 PEPMASS=142.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimetridazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3 INCHIAUX=IBXPYPUJPLLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934060 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934060 SCANS=279 42.0336 55798.179688 52.9174 3326.600098 52.918201 6236.629883 52.919601 4501.319824 54.0336 159191.234375 55.041401 15160.790039 56.049301 12553.099609 68.049202 11493.330078 81.044403 176118.734375 95.060097 145396.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013934061 PEPMASS=142.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimetridazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3 INCHIAUX=IBXPYPUJPLLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934061 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934061 SCANS=280 42.0336 68007.242188 52.917301 3075.580078 52.918701 12233.620117 54.0336 133069.515625 55.0415 4872.470215 56.049301 6462.640137 68.049202 8295.980469 81.040298 1653.180054 81.044403 92247.101562 95.060097 57989.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013934062 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ternidazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCCO)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3 INCHIAUX=DUOHVNSMLSPTMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934062 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934062 SCANS=281 52.917599 3891.179932 52.918598 9325.900391 52.9193 4658.890137 59.048801 2446.949951 82.052399 3144.47998 122.083702 10496.599609 128.045197 330697.96875 168.076797 276091.8125 186.087296 268695.59375 186.102798 101743.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013934063 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ternidazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCCO)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3 INCHIAUX=DUOHVNSMLSPTMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934063 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934063 SCANS=282 41.025799 10260.540039 42.0336 72745.21875 43.0177 19623.5 52.916801 4030.879883 52.9179 11022.179688 52.918701 4006.679932 52.919399 8170.600098 56.036598 7696.089844 82.0522 186649.890625 111.042702 10807.110352 128.045105 21096.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013934064 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ternidazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCCO)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3 INCHIAUX=DUOHVNSMLSPTMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934064 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934064 SCANS=283 41.025902 22365.720703 42.0336 90815.921875 43.0177 25339.179688 52.917198 6847.430176 52.918201 6838.919922 52.919601 5436.27002 65.0382 5386.879883 81.044197 2985.419922 82.047997 2780.0 82.052299 133974.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013934065 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ternidazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCCO)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3 INCHIAUX=DUOHVNSMLSPTMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934065 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934065 SCANS=284 41.673401 7948.359863 43.017399 9057.669922 52.9189 19577.050781 54.371101 9276.05957 56.036598 29464.949219 59.049 13247.669922 78.727898 10662.580078 80.625999 8393.419922 82.0522 155067.5625 98.586197 8714.120117 111.042297 20752.539062 125.371902 10553.580078 128.045105 990017.8125 186.087097 32272.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013934066 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ternidazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCCO)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3 INCHIAUX=DUOHVNSMLSPTMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934066 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934066 SCANS=285 40.485298 8142.080078 43.0177 19621.880859 47.814201 9005.55957 48.6731 8391.610352 52.917301 12872.709961 52.919601 11958.80957 56.036598 33246.011719 63.4245 8746.790039 70.940697 8699.790039 77.055603 8856.730469 80.757301 8658.200195 82.0522 479403.5625 98.047699 13580.480469 111.042397 56551.589844 114.249496 9960.799805 116.786201 9015.419922 128.045197 294639.59375 185.580795 9040.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013934067 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ternidazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCCO)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3 INCHIAUX=DUOHVNSMLSPTMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934067 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934067 SCANS=286 41.025902 12283.870117 41.038399 9480.389648 42.0336 36810.628906 43.0177 35113.820312 45.962101 8285.480469 52.917702 15642.509766 52.9202 12371.400391 55.6073 9044.30957 56.036701 22714.130859 69.8582 9778.400391 74.628998 9662.75 82.0522 529731.3125 93.102303 11413.490234 104.903801 9472.200195 111.042297 38818.199219 128.045197 54433.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013934068 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ternidazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCCO)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3 INCHIAUX=DUOHVNSMLSPTMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934068 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934068 SCANS=287 40.032001 8023.600098 41.025902 21324.539062 42.0336 76664.523438 43.0177 40958.550781 46.996101 8435.620117 50.958698 9416.980469 52.919102 15420.129883 55.832199 8901.099609 56.0368 18590.0 60.990398 9443.509766 61.168301 7961.290039 74.137703 9681.44043 82.047203 19180.640625 82.052299 326991.25 118.2285 10543.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013934069 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ramifenazone; Isopropylaminoantipyrine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3 INCHIAUX=XOZLRRYPUKAKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934069 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934069 SCANS=288 56.0494 1530355.375 58.065102 108022.9375 70.065102 26195.740234 82.065102 41782.261719 83.060303 37365.550781 96.080803 185109.484375 97.075798 33536.738281 108.080803 55519.039062 110.096497 40295.71875 118.065102 53491.371094 125.107399 389154.0625 127.123001 211211.125 132.044403 98929.65625 153.102295 524064.1875 159.091705 96422.679688 177.102402 65258.71875 187.086594 141372.65625 189.102295 56127.398438 204.113297 196404.453125 218.128799 258720.546875 246.123795 165326.65625 246.160202 1113021.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934070 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ramifenazone; Isopropylaminoantipyrine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3 INCHIAUX=XOZLRRYPUKAKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934070 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934070 SCANS=289 42.033699 18297.029297 44.049301 12387.919922 52.918301 13261.0 56.049301 2069014.25 58.064899 173418.890625 68.049301 17295.560547 70.064903 111765.453125 82.065002 66884.789062 83.060204 142990.0 84.068001 41491.648438 84.080597 36403.75 85.075897 43910.949219 94.065002 60595.289062 96.080597 267310.65625 97.075798 93173.242188 98.096298 22217.029297 99.0914 30216.980469 104.0494 15032.639648 108.080704 118043.0625 110.083702 11215.019531 110.096298 61761.441406 111.055199 16861.769531 118.065102 49862.0 125.070702 15307.240234 125.1073 325597.625 127.122902 49243.558594 132.044403 149929.0625 145.076004 8724.320312 146.059998 51832.890625 153.102203 75087.226562 158.060104 11040.339844 159.091705 108154.390625 173.070999 10359.339844 177.102295 31477.220703 187.086594 58809.070312 189.089401 7307.680176 202.097794 6588.109863 203.105499 21227.470703 204.113297 52802.929688 218.128799 36843.429688 246.160507 11376.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013934071 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ramifenazone; Isopropylaminoantipyrine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3 INCHIAUX=XOZLRRYPUKAKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934071 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934071 SCANS=290 41.038399 8785.910156 42.033699 57096.679688 44.049301 23171.980469 52.917702 9789.669922 52.9189 10687.19043 56.049301 2142487.25 57.057098 8635.019531 58.064899 180627.09375 68.049301 27534.390625 70.064903 147762.84375 81.057098 10198.700195 82.064903 47800.289062 83.060204 236740.390625 84.068001 48060.011719 84.080597 46273.75 85.075798 27059.980469 93.057098 11412.5 94.065002 104803.34375 95.0728 9265.040039 96.080597 151786.078125 97.075798 65595.78125 98.096298 12774.549805 99.0914 8875.120117 104.049301 41172.039062 106.065002 7128.410156 108.080597 82674.84375 110.083702 20974.869141 110.096298 28339.220703 111.055199 8201.280273 118.065002 42123.609375 125.1073 111897.460938 130.065002 12913.339844 132.044296 119699.078125 132.080704 11277.160156 145.076004 9364.799805 146.059998 45344.421875 159.091705 58069.988281 187.086594 7451.850098 END IONS BEGIN IONS TITLE=CCMSLIB00013934072 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ramifenazone; Isopropylaminoantipyrine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3 INCHIAUX=XOZLRRYPUKAKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934072 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934072 SCANS=291 41.038399 15059.780273 42.033699 98821.390625 43.0541 5716.379883 44.049301 25485.490234 52.917702 10677.530273 52.918701 7846.439941 55.0541 6208.049805 56.049301 2101655.5 57.057098 10451.799805 58.064899 154832.046875 68.049301 26479.570312 70.064903 119539.921875 77.038399 24217.289062 79.054001 8380.650391 80.049202 7884.669922 81.057098 21581.890625 82.064903 25526.869141 83.060204 275168.03125 84.068001 20837.609375 84.080597 26141.099609 85.075897 8711.19043 91.0541 6586.319824 92.049301 9854.910156 93.057098 15071.049805 94.064903 121046.40625 95.049004 30917.699219 95.072701 11064.509766 96.080597 69846.96875 97.075798 34252.96875 104.049301 58916.859375 106.065002 8319.150391 108.080597 30321.580078 109.075897 6706.209961 110.083702 17881.169922 110.096298 8442.139648 118.065002 30680.060547 125.107201 24619.660156 128.049393 17474.519531 130.065094 14680.599609 132.044296 68831.007812 132.080704 23300.740234 145.076096 7386.209961 146.059998 22901.109375 159.091705 18650.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013934073 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ramifenazone; Isopropylaminoantipyrine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3 INCHIAUX=XOZLRRYPUKAKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934073 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934073 SCANS=292 41.025799 8025.189941 41.038399 17991.199219 42.0336 134939.03125 44.049301 21907.220703 52.9188 8761.709961 56.049301 1996512.0 56.054199 8088.580078 57.057098 7905.299805 58.064899 122941.992188 68.049301 21867.810547 70.064903 75915.367188 77.0383 57401.820312 79.054001 8008.629883 80.049202 14223.530273 81.057098 25638.259766 82.064903 12767.030273 83.060097 263611.0625 84.080498 9952.799805 91.054001 13427.169922 92.049301 11802.639648 93.057098 18582.660156 94.064903 101780.03125 95.048897 72131.84375 96.080498 27395.939453 97.075798 20190.179688 104.049301 57338.339844 105.044502 12124.780273 106.064903 8926.049805 108.080498 8264.540039 109.075798 10994.160156 110.083702 8148.490234 117.057098 11494.740234 118.064903 16670.029297 128.049301 19147.060547 130.065002 11923.009766 132.044296 27213.529297 132.080704 18148.730469 146.059906 8508.030273 147.666306 10175.299805 147.676605 12866.169922 147.697495 12923.700195 147.707794 10835.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013934074 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ramifenazone; Isopropylaminoantipyrine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3 INCHIAUX=XOZLRRYPUKAKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934074 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934074 SCANS=293 41.038399 35401.941406 42.033699 273836.8125 44.049301 26803.759766 51.0228 22936.449219 56.049301 2615573.75 58.064899 144086.234375 65.038399 22977.779297 68.049301 27641.099609 70.064903 54983.078125 77.038399 155796.328125 80.049301 39512.921875 81.057098 37780.21875 83.060204 373792.71875 91.054001 29293.439453 93.057098 30188.910156 94.064903 118479.109375 95.049004 185526.46875 97.075798 23290.710938 104.049301 63695.921875 105.044601 32036.630859 117.057098 23608.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013934075 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ramifenazone; Isopropylaminoantipyrine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3 INCHIAUX=XOZLRRYPUKAKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934075 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934075 SCANS=294 44.049301 25668.179688 51.022701 55592.441406 56.049301 2579479.0 58.064899 174024.625 68.049202 33154.03125 70.064903 109140.226562 77.0383 112384.273438 80.049202 34027.859375 81.057098 32482.099609 82.064903 34595.511719 83.060097 394328.03125 84.068001 26948.789062 84.080498 34754.191406 93.057098 27725.480469 94.064903 150889.5 95.048897 113304.179688 96.080498 94664.226562 97.075798 29200.050781 104.049301 68185.1875 108.080597 47306.628906 118.064903 34161.28125 125.107201 51122.398438 132.044296 90761.523438 146.059906 31180.009766 159.091705 30227.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013934076 PEPMASS=320.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norfloxacin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 INCHI=InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) INCHIAUX=OGJPXUAPXNRGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934076 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934076 SCANS=295 52.917801 15310.599609 52.9193 11361.790039 72.080597 1456.589966 154.663406 1182.369995 154.676407 1039.550049 203.901199 151.050003 233.108704 303.119995 276.150696 6701.080078 302.130402 1328.069946 320.140808 104180.882812 321.141602 588.289978 END IONS BEGIN IONS TITLE=CCMSLIB00013934077 PEPMASS=320.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norfloxacin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 INCHI=InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) INCHIAUX=OGJPXUAPXNRGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934077 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934077 SCANS=296 52.916199 447.579987 52.917801 11965.040039 52.919601 6375.439941 52.921101 388.839996 65.723396 109.870003 70.064903 196.259995 72.080597 934.23999 147.681198 143.119995 147.702103 109.839996 154.663406 1170.150024 154.676804 476.130005 194.651596 108.919998 205.073196 184.770004 209.729599 145.399994 219.092606 1722.540039 233.108398 10438.089844 256.144287 2434.969971 276.150696 9790.780273 282.123993 247.149994 300.135101 171.639999 302.130005 26464.169922 319.822205 146.990005 320.1409 54163.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013934078 PEPMASS=320.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norfloxacin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 INCHI=InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) INCHIAUX=OGJPXUAPXNRGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934078 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934078 SCANS=297 44.049301 1058.880005 51.503399 150.350006 52.9175 11211.860352 52.919201 14468.639648 56.049301 161.110001 70.064903 836.659973 72.080704 392.910004 147.668793 1266.069946 147.679306 841.400024 147.701706 1788.25 154.662598 632.849976 154.677002 996.400024 171.0905 149.850006 189.082397 209.5 191.060394 192.279999 198.099106 140.630005 203.061203 1249.719971 204.069199 1483.47998 204.105392 2948.139893 205.077103 5161.790039 206.085098 202.759995 211.110596 343.200012 213.102402 160.990005 219.092606 2985.189941 226.097595 893.969971 226.134003 1149.829956 227.104996 197.860001 231.056396 7729.109863 233.108398 12450.099609 249.066193 170.559998 254.092804 916.76001 254.127899 783.650024 256.144196 737.099976 272.102997 600.539978 274.098999 300.609985 274.134003 152.190002 276.150391 571.950012 282.123993 5185.0 300.134003 6462.109863 302.13031 17400.259766 320.140808 33128.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013934079 PEPMASS=320.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norfloxacin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 INCHI=InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) INCHIAUX=OGJPXUAPXNRGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934079 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934079 SCANS=298 42.0336 174.130005 44.049301 2193.850098 52.9174 7253.850098 52.9189 18046.650391 56.049301 1068.800049 58.064899 220.259995 70.064903 1169.599976 130.064896 285.540009 135.047501 359.799988 136.055603 1073.560059 147.669296 1140.060059 147.679092 678.97998 147.698395 1505.199951 147.7108 729.630005 148.055496 343.149994 154.662399 767.909973 154.676895 992.27002 156.067902 203.300003 157.0755 133.619995 159.091705 454.850006 161.063995 292.119995 162.072098 121.870003 163.043304 178.470001 163.066498 1954.640015 164.0513 142.279999 169.075806 147.270004 171.091797 1925.310059 175.066299 787.179993 176.074203 6221.609863 185.070694 1412.050049 187.066406 875.109985 189.082199 7341.779785 190.089294 271.829987 191.060593 942.25 191.097504 610.150024 196.086105 189.529999 197.093994 643.140015 198.068802 307.859985 198.102203 1932.900024 203.061493 5383.379883 203.097595 728.419983 204.069794 1863.780029 204.105804 22610.269531 204.127594 190.529999 205.077194 7161.379883 210.102707 215.020004 211.110504 2946.439941 217.076797 262.089996 218.085297 539.070007 219.092804 1331.400024 224.081406 243.850006 225.089401 599.619995 225.124695 162.559998 226.097702 2558.48999 226.134003 1984.01001 231.056503 47794.46875 233.108398 3004.399902 245.072006 222.669998 246.146606 166.839996 249.0672 2057.52002 249.737305 119.779999 253.084503 620.140015 254.092407 2842.300049 254.127899 1065.719971 258.140015 257.790009 272.103485 2733.090088 274.099213 464.480011 282.124115 2997.060059 292.109589 771.960022 300.134399 3995.47998 302.130402 3177.52002 320.140991 5053.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013934080 PEPMASS=320.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norfloxacin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 INCHI=InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) INCHIAUX=OGJPXUAPXNRGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934080 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934080 SCANS=299 42.033798 238.330002 44.049301 1918.02002 52.9175 8598.419922 52.919102 12380.879883 56.049301 1466.469971 58.064999 283.609985 70.064796 572.460022 109.044899 570.169983 115.054398 285.579987 116.0495 982.919983 128.049393 701.890015 130.065094 1201.469971 134.039902 867.679993 134.060104 444.089996 135.047806 1850.5 136.055496 3348.48999 143.060501 555.349976 147.666702 5340.25 147.6772 6213.740234 147.699097 6916.399902 147.709702 3876.620117 148.055603 5088.379883 150.071198 308.790009 154.065903 1250.719971 154.662598 1007.409973 154.676407 736.309998 155.060303 1907.359985 156.067993 997.609985 157.075897 624.349976 160.055801 238.570007 161.026993 249.940002 161.050598 1383.390015 161.063599 2356.76001 162.034897 959.77002 162.058197 336.0 162.071793 754.27002 163.042694 999.52002 163.066498 2555.889893 164.050598 644.820007 169.076294 756.01001 170.070908 750.119995 171.091705 2557.179932 174.058701 1360.339966 175.066696 5129.049805 176.074295 17332.589844 183.084793 278.720001 185.070801 1171.839966 187.066498 1950.939941 188.037506 1226.910034 189.082199 32265.410156 190.088593 252.320007 191.060806 949.159973 196.086395 909.73999 197.093994 826.679993 198.065994 309.420013 198.102203 1282.310059 203.061493 10246.209961 203.097595 2273.76001 204.070099 1171.390015 204.105698 14640.040039 205.076996 2994.159912 210.1026 633.719971 211.110504 1836.52002 217.041107 234.110001 217.077301 567.109985 224.083405 245.740005 226.097702 1024.400024 231.056503 52067.109375 249.0672 1621.910034 254.092606 857.450012 272.104095 672.380005 END IONS BEGIN IONS TITLE=CCMSLIB00013934081 PEPMASS=320.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norfloxacin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 INCHI=InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) INCHIAUX=OGJPXUAPXNRGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934081 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934081 SCANS=300 42.033798 1470.099976 44.0494 1714.369995 52.9179 17292.5 52.919498 9810.269531 56.0494 1418.97998 107.028999 1113.439941 109.044701 2511.530029 115.0541 1873.209961 116.0494 3319.48999 128.0495 4027.889893 130.065094 2185.830078 132.024399 1389.930054 133.0448 1310.27002 134.039902 4549.419922 134.059906 1789.530029 135.047806 5015.27002 136.055603 5751.72998 142.065094 1076.329956 143.060501 1924.560059 147.047806 1656.400024 148.055603 22836.759766 154.066101 1709.849976 154.662903 1185.030029 155.060303 7137.290039 156.0681 2261.800049 160.042999 1738.73999 160.056107 1128.619995 161.026993 2658.429932 161.050705 7832.060059 161.063904 5098.549805 162.035004 2485.870117 162.071701 1280.619995 163.042694 1621.849976 163.066498 2723.820068 169.076294 1853.119995 170.071198 1208.569946 171.091599 1447.109985 173.050995 2165.75 174.035294 1120.180054 174.058701 5771.25 175.0298 1156.869995 175.066605 10289.769531 176.052704 1071.280029 176.074402 17264.369141 187.030197 1474.369995 187.066605 3412.800049 188.037994 7946.810059 189.082306 40810.878906 196.086899 1117.76001 203.061493 11263.570312 203.097702 2493.540039 204.105804 2747.469971 231.056595 23887.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013934082 PEPMASS=320.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Norfloxacin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 INCHI=InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) INCHIAUX=OGJPXUAPXNRGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934082 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934082 SCANS=301 52.919102 2254.179932 89.038498 1762.939941 107.029099 4347.600098 109.044701 1906.949951 115.054199 1648.170044 116.0495 2000.670044 128.049393 4410.490234 129.044601 1710.959961 132.024399 4764.740234 133.032196 5224.52002 133.044296 2121.780029 134.039902 5439.580078 135.047806 3411.77002 136.055695 2173.97998 146.0401 2117.169922 147.047897 2499.469971 147.666595 13422.290039 147.676605 19599.589844 147.695908 12991.769531 147.703201 14309.669922 147.710693 7373.529785 148.055603 10246.169922 155.060394 3712.409912 160.042892 4762.439941 160.056107 1627.040039 161.0271 1754.97998 161.050797 5056.759766 161.063995 2961.659912 163.066498 1905.579956 171.091797 1409.859985 173.050903 5037.259766 174.058701 4346.799805 175.066498 4027.899902 176.074493 8776.740234 187.030304 4036.419922 187.066605 2637.27002 188.038101 3822.149902 189.082199 18468.910156 203.061493 9063.730469 203.097595 1875.569946 204.069397 1866.609985 204.105698 11452.919922 205.077103 5171.660156 211.110504 1652.430054 219.093002 2008.77002 226.097305 1558.97998 231.056503 52165.558594 233.108597 7945.490234 249.066803 3199.949951 272.103088 3218.600098 282.123596 2869.290039 300.134308 12376.5 302.130096 5479.0 320.140686 63201.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013934083 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamonomethoxine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=WMPXPUYPYQKQCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934083 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934083 SCANS=302 52.9175 8559.459961 52.9189 17107.130859 65.038696 2271.98999 92.043098 1202.849976 92.0495 81370.351562 92.055702 1152.550049 93.057297 3363.26001 94.065002 1610.660034 108.044403 161734.15625 110.060097 13630.990234 120.055801 1404.349976 124.086998 1890.349976 125.058899 771.070007 126.0662 374233.34375 154.677704 1128.0 156.011398 927501.3125 157.014099 1128.810059 158.007294 1067.109985 188.012497 67696.867188 188.030197 1288.349976 203.027893 540.669983 206.035599 5769.259766 215.092896 89853.960938 217.107193 1657.849976 281.070496 1029309.3125 282.073212 3616.070068 END IONS BEGIN IONS TITLE=CCMSLIB00013934084 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamonomethoxine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=WMPXPUYPYQKQCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934084 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934084 SCANS=303 52.917099 2795.949951 52.918201 4608.470215 52.919701 2822.050049 65.038399 30579.929688 69.033302 5400.490234 80.0494 3448.810059 85.039497 4943.859863 92.043503 985.080017 92.049301 749000.125 93.057198 19151.490234 94.064903 4077.679932 96.055496 1711.969971 97.039497 3296.610107 108.044296 1008255.9375 109.047699 838.5 110.059998 50403.5 111.042702 2695.969971 120.055603 9604.530273 124.050499 7243.609863 124.086998 7809.149902 125.058403 7837.819824 126.066101 851568.125 156.011398 1297809.25 157.014801 1772.689941 158.007294 3843.550049 158.071198 1316.089966 174.066101 17757.75 188.012497 73388.921875 188.029404 1607.469971 206.040298 4073.830078 215.092896 141483.1875 217.1091 1537.390015 281.070587 45276.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013934085 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamonomethoxine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=WMPXPUYPYQKQCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934085 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934085 SCANS=304 42.033798 2466.280029 52.9175 10195.469727 52.9188 10831.660156 52.9198 3879.879883 59.0602 3992.199951 65.038399 154841.375 68.0131 2784.75 69.033302 13364.969727 80.049301 25079.310547 85.039497 34688.121094 92.049301 1485330.375 93.057198 27548.439453 94.065102 2809.379883 95.047699 2209.52002 96.055496 5410.390137 97.039497 14154.69043 98.071198 2709.370117 108.044296 1444869.0 109.047699 1865.410034 110.059898 175690.59375 110.068497 1777.040039 111.042603 21868.199219 120.055603 17154.050781 124.050499 23070.679688 124.086899 8327.980469 125.058296 6117.009766 126.066101 676531.1875 146.071198 9797.230469 156.011398 252818.234375 158.071304 2630.689941 173.058502 9940.019531 174.066193 61199.03125 188.012497 16684.609375 200.069794 2167.639893 215.093002 39664.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013934086 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamonomethoxine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=WMPXPUYPYQKQCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934086 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934086 SCANS=305 59.060101 11394.959961 65.038399 488293.84375 68.012802 11635.070312 69.033302 11187.339844 80.049301 121612.8125 85.039398 70802.273438 92.049301 1365845.625 93.057098 31905.230469 97.039497 16612.220703 108.044197 1153696.75 110.059898 217732.671875 111.042603 86964.03125 124.0504 27019.720703 126.066101 379212.75 146.071198 28491.400391 156.011307 19704.439453 173.058304 19408.400391 174.066101 32937.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013934087 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamonomethoxine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=WMPXPUYPYQKQCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934087 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934087 SCANS=306 52.917999 17823.990234 65.038399 926162.8125 68.012901 28684.080078 80.049301 303157.125 85.039398 64088.28125 92.049301 865308.8125 93.057198 31288.640625 108.044296 731699.0 110.059898 132294.8125 111.042603 148953.3125 124.050499 23596.460938 126.066101 146600.796875 146.071304 20073.740234 173.058502 13320.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013934088 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamonomethoxine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=WMPXPUYPYQKQCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934088 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934088 SCANS=307 42.0336 12908.709961 52.917702 14234.639648 52.919399 10276.040039 53.038399 31743.990234 54.033699 22780.269531 65.038399 1146775.5 66.0336 11282.509766 68.012802 46356.679688 80.049202 453854.1875 85.039299 38148.550781 92.049301 404366.25 93.057098 27809.589844 108.044197 367113.46875 110.059898 54026.910156 111.042603 129294.796875 118.052299 16832.029297 124.0504 15668.330078 126.066101 40729.488281 145.063293 9796.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013934089 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfamonomethoxine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=WMPXPUYPYQKQCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934089 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934089 SCANS=308 52.917999 14313.049805 53.038399 39173.371094 54.033699 22093.150391 65.038399 636459.375 68.012901 26788.230469 80.049301 255106.703125 85.039398 40698.03125 92.049301 797014.5 93.057198 25208.890625 108.044296 738127.625 110.059998 146025.453125 111.042702 70801.101562 124.050499 18409.289062 126.0662 268261.90625 146.071198 14509.490234 156.011398 73197.96875 173.058395 12295.030273 174.066193 32158.650391 215.093002 16078.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013934090 PEPMASS=315.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaphenazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1 INCHI=InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 INCHIAUX=QWCJHSGMANYXCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934090 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934090 SCANS=309 52.9174 10894.349609 52.918999 20053.560547 92.049599 12234.410156 108.044403 28579.580078 140.016495 19290.080078 154.676605 1469.849976 156.011398 165203.140625 158.027206 22570.720703 158.071503 91651.03125 158.085403 1524.939941 159.079193 113251.84375 160.087006 235090.703125 222.033401 86621.546875 315.0914 1784322.625 316.094086 23402.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013934091 PEPMASS=315.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaphenazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1 INCHI=InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 INCHIAUX=QWCJHSGMANYXCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934091 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934091 SCANS=310 65.038597 10392.610352 92.0494 275339.84375 94.065102 9873.900391 108.044403 403865.375 110.060097 12021.120117 130.065201 34882.980469 131.060394 57840.929688 132.068298 11403.759766 133.076096 11695.620117 140.016602 122954.390625 156.011505 852576.875 158.027298 64513.011719 158.071396 1106972.875 159.079193 920432.1875 160.087006 1292248.5 222.033493 216034.96875 315.091492 210680.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013934092 PEPMASS=315.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaphenazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1 INCHI=InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 INCHIAUX=QWCJHSGMANYXCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934092 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934092 SCANS=311 40.289398 267.429993 40.784801 282.959991 40.822899 269.339996 40.939301 226.089996 40.9897 272.730011 41.1735 266.670013 41.355701 238.5 41.760399 224.970001 42.110298 273.98999 42.230999 237.949997 43.077599 231.619995 43.273998 236.410004 43.472698 262.339996 43.823799 281.959991 44.200199 245.309998 44.284302 266.549988 44.480801 256.809998 44.557999 277.839996 44.618999 234.339996 44.623901 256.589996 44.7794 277.089996 45.013599 266.829987 45.047001 256.01001 45.492298 259.309998 46.365501 253.929993 46.655102 248.350006 46.8092 261.170013 46.810501 283.649994 47.008801 288.299988 47.209999 301.019989 47.296902 260.190002 47.427399 227.669998 47.4632 255.440002 47.547199 261.649994 47.557999 266.649994 48.091 282.630005 48.419601 284.910004 48.740398 256.649994 49.1101 257.950012 49.141602 248.839996 49.218601 277.890015 49.506802 270.25 49.5275 221.149994 50.420502 258.619995 50.477001 331.910004 50.5257 240.190002 51.199299 257.579987 51.204201 241.699997 52.0182 7962.0 52.917599 10427.769531 52.918701 9996.839844 52.9198 4597.959961 53.1744 276.359985 53.181702 340.440002 53.197701 270.149994 53.413502 255.649994 53.534401 274.0 53.879398 264.440002 53.9478 285.26001 54.379002 304.359985 55.0084 289.48999 55.108398 266.059998 55.336102 254.630005 55.339298 246.899994 55.632 292.820007 55.9687 262.269989 56.0508 264.309998 57.019798 274.209991 57.242298 287.779999 57.862999 253.660004 57.945599 280.98999 58.178699 247.300003 58.280701 242.970001 58.298401 234.710007 58.583801 244.419998 58.705002 250.330002 58.729599 277.459991 59.181999 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24357.75 104.255302 273.480011 104.694298 310.029999 105.057297 5393.22998 105.407799 262.070007 106.057701 785.159973 106.065102 68589.523438 106.346802 277.720001 107.2966 242.130005 107.500999 262.730011 108.044403 788002.4375 108.649803 272.670013 109.047897 2115.580078 109.791496 325.790009 109.967697 295.029999 110.052101 1449.560059 110.059998 67338.3125 110.068802 459.859985 110.412498 251.899994 110.7939 300.130005 111.399597 275.519989 112.087799 296.570007 112.880898 247.520004 116.049599 12475.679688 116.072601 262.230011 116.811501 315.529999 117.057297 10151.080078 117.087402 301.549988 117.984596 327.829987 118.052498 6082.27002 118.065697 1665.089966 118.125397 313.309998 118.237801 287.880005 119.051399 1049.219971 119.060402 73882.289062 119.070198 465.459991 120.045799 991.51001 120.055702 8143.899902 120.536201 257.200012 122.311996 279.600006 123.082497 258.369995 123.5065 311.679993 123.573196 349.559998 123.763496 308.869995 125.178101 249.970001 125.425003 257.73999 126.033997 292.100006 127.1959 297.359985 128.049698 2208.939941 129.059296 285.23999 129.774002 266.790009 130.054092 484.820007 130.065201 109437.476562 130.629303 310.779999 130.847305 290.480011 130.959106 263.470001 131.060501 190028.34375 131.802307 260.519989 132.068207 73877.976562 132.079697 344.559998 133.063995 13522.969727 133.076096 115555.8125 133.087204 1454.859985 134.139893 282.709991 135.686203 301.109985 135.842194 299.170013 137.573196 275.899994 137.873306 291.559998 139.992203 285.850006 140.016602 115943.992188 140.029099 604.109985 140.448898 272.970001 140.680405 377.799988 141.043594 306.630005 142.052597 11174.219727 142.4617 302.049988 143.060501 26825.589844 146.717499 275.76001 146.868103 295.730011 147.347 319.579987 148.448196 286.119995 151.838501 321.209991 152.028595 250.830002 152.434601 282.290009 153.193405 280.059998 154.675903 933.369995 154.952393 281.779999 155.831207 261.049988 156.011597 270244.40625 156.055893 11541.120117 156.499207 279.730011 157.015701 262.470001 157.063797 4598.620117 157.579605 865.909973 158.059402 276.119995 158.071503 1946886.375 158.566406 1610.670044 159.054993 974.830017 159.079193 718126.25 159.091705 1435.969971 159.283798 297.390015 159.583893 501.089996 160.087097 932440.625 160.590805 692.150024 161.071396 393.679993 161.090195 5996.149902 164.475098 279.179993 165.550201 259.25 166.065399 646.570007 166.653503 361.059998 167.710098 325.5 171.755203 342.98999 171.908493 314.359985 174.015701 274.059998 176.028793 320.269989 176.969498 274.839996 177.954102 296.630005 178.089401 270.070007 179.750107 288.600006 179.875702 295.519989 181.609894 308.950012 182.320602 286.269989 183.092804 747.23999 189.046402 289.299988 189.167892 352.859985 200.488205 297.649994 202.031097 297.640015 209.569107 316.839996 210.034897 272.549988 212.640198 312.279999 215.673401 268.670013 220.577805 306.880005 220.7285 283.549988 222.010498 432.869995 222.033707 37742.449219 222.055298 381.459991 222.110504 302.799988 225.994797 276.079987 228.655502 315.589996 233.074493 336.25 235.833603 279.589996 238.906006 345.579987 240.906998 311.980011 243.543793 280.959991 244.895599 261.390015 246.268097 281.149994 248.622101 348.25 248.799301 292.540009 248.840302 245.300003 250.423706 374.5 257.0383 299.529999 258.223602 280.279999 262.150696 315.48999 266.482513 308.070007 267.339386 319.0 267.706787 302.709991 275.5 280.779999 277.763489 264.850006 279.176208 317.579987 279.461212 299.700012 280.734314 302.910004 281.008301 283.850006 281.144501 280.859985 283.126709 307.609985 288.576813 297.980011 289.29129 322.859985 290.471588 271.869995 297.098907 319.420013 302.463013 251.520004 306.616913 301.75 315.091888 2271.600098 316.315308 292.929993 318.925995 277.350006 322.975891 301.519989 324.794586 300.980011 END IONS BEGIN IONS TITLE=CCMSLIB00013934093 PEPMASS=315.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaphenazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1 INCHI=InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 INCHIAUX=QWCJHSGMANYXCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934093 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934093 SCANS=312 65.038399 211158.015625 77.038498 19790.039062 80.049301 44720.25 92.049301 1101055.375 95.049103 21311.910156 103.0541 40697.25 104.0494 84173.3125 105.057198 25676.669922 106.065002 240081.96875 108.044296 689213.5 110.059998 107544.53125 116.0495 55019.789062 117.057297 24935.039062 119.060402 155631.359375 130.065094 92707.25 131.060394 501342.46875 132.068207 120626.828125 133.063797 32732.349609 133.076004 202248.875 140.016495 79239.226562 142.052597 20796.130859 143.060501 54874.558594 156.011505 25435.669922 158.071396 1750324.5 159.079102 246975.765625 160.087006 341201.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013934094 PEPMASS=315.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaphenazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1 INCHI=InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 INCHIAUX=QWCJHSGMANYXCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934094 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934094 SCANS=313 65.038399 504739.03125 77.038399 54298.25 80.049301 125538.328125 92.049301 1081089.375 93.057198 24396.710938 95.049004 64615.710938 103.0541 37328.289062 104.0494 211956.609375 105.057198 29828.429688 106.065002 351211.78125 108.044296 499252.75 110.059998 82655.023438 116.0494 91182.898438 117.057198 28288.009766 119.060402 150547.609375 130.065201 50858.710938 131.060394 1120818.5 132.0681 91865.546875 133.063599 32323.599609 133.076004 132469.0625 140.016602 49026.21875 143.060501 46014.050781 158.071396 989815.875 159.078903 51529.210938 160.087097 71193.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013934095 PEPMASS=315.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaphenazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1 INCHI=InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 INCHIAUX=QWCJHSGMANYXCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934095 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934095 SCANS=314 65.0383 902340.6875 77.0383 114075.492188 79.054001 47355.289062 80.049202 238335.296875 92.049301 878990.25 95.048897 139336.515625 104.049301 410894.5625 106.065002 351971.4375 108.044197 331108.46875 110.059898 46540.988281 116.0494 112036.890625 119.060303 110596.242188 131.060394 1494792.75 132.067902 58253.191406 133.075897 55699.371094 158.071396 405781.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013934096 PEPMASS=315.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfaphenazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1 INCHI=InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 INCHIAUX=QWCJHSGMANYXCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934096 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934096 SCANS=315 65.0383 538794.25 77.0383 136732.40625 80.049202 140101.515625 89.038399 39654.289062 92.049301 806682.0 95.048897 105353.9375 104.049301 280981.125 106.065002 212713.453125 108.044197 510477.1875 110.059898 77753.046875 116.0494 59281.28125 119.060303 99155.390625 130.065094 68320.117188 131.060394 770260.1875 132.0681 74415.828125 133.076004 106908.148438 140.016495 70988.078125 143.060394 36310.339844 156.011505 120029.117188 158.071396 1428607.0 159.079102 342451.53125 160.087006 454119.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013934097 PEPMASS=316.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyflubendazol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H14FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8,14,21H,1H3,(H2,18,19,20,22) INCHIAUX=GONRXGWUUBPRKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934097 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934097 SCANS=316 52.917599 14120.160156 52.919399 12961.05957 284.083008 43273.289062 316.109314 271861.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013934098 PEPMASS=316.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyflubendazol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H14FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8,14,21H,1H3,(H2,18,19,20,22) INCHIAUX=GONRXGWUUBPRKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934098 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934098 SCANS=317 52.917702 5444.47998 52.919201 1755.819946 284.083191 325487.34375 316.109314 50737.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013934099 PEPMASS=316.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyflubendazol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H14FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8,14,21H,1H3,(H2,18,19,20,22) INCHIAUX=GONRXGWUUBPRKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934099 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934099 SCANS=318 52.917599 14791.009766 52.918499 6384.100098 52.919701 7381.509766 97.044502 84428.65625 123.023697 8951.820312 125.039497 78126.742188 160.0504 69324.257812 238.077393 4301.359863 267.079987 5852.899902 284.083313 306926.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013934100 PEPMASS=316.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyflubendazol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H14FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8,14,21H,1H3,(H2,18,19,20,22) INCHIAUX=GONRXGWUUBPRKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934100 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934100 SCANS=319 52.918301 14159.240234 77.0383 11685.509766 95.049004 12973.629883 97.044601 386825.1875 123.023903 35164.378906 125.039597 144267.765625 132.055603 26412.949219 160.050598 168591.21875 238.078094 33342.441406 239.086197 17038.949219 266.072815 10212.599609 267.080688 15577.820312 284.08371 88937.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013934101 PEPMASS=316.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyflubendazol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H14FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8,14,21H,1H3,(H2,18,19,20,22) INCHIAUX=GONRXGWUUBPRKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934101 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934101 SCANS=320 52.918201 15293.349609 77.0383 36229.25 92.049103 11068.889648 95.048798 50143.851562 97.044502 439106.5 105.044502 28222.789062 123.023903 40665.109375 123.034798 13330.349609 125.039497 48806.441406 132.055405 56657.351562 133.063293 16983.699219 159.042496 13920.75 160.0504 106289.257812 198.071304 17199.410156 238.077499 56636.179688 239.085007 15251.139648 END IONS BEGIN IONS TITLE=CCMSLIB00013934102 PEPMASS=316.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyflubendazol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H14FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8,14,21H,1H3,(H2,18,19,20,22) INCHIAUX=GONRXGWUUBPRKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934102 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934102 SCANS=321 52.917301 9671.349609 52.918701 13141.230469 65.038399 12429.610352 77.0383 65270.0 90.0336 12598.379883 92.049301 18892.080078 95.029099 14293.349609 95.048897 92217.789062 97.044601 291712.59375 105.044601 57233.480469 113.039597 22422.669922 123.024002 25595.439453 123.035202 19972.199219 132.055603 58538.78125 133.0634 25115.130859 135.055206 10160.830078 159.042603 12750.719727 160.050507 50579.589844 170.052597 20723.929688 184.055801 11830.570312 188.045502 12069.860352 198.071396 22407.230469 238.077896 63772.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013934103 PEPMASS=316.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Hydroxyflubendazol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H14FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8,14,21H,1H3,(H2,18,19,20,22) INCHIAUX=GONRXGWUUBPRKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934103 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934103 SCANS=322 77.0383 37876.800781 95.048798 40284.179688 97.044502 197648.359375 105.044502 35906.261719 123.023903 18023.990234 125.039497 44879.261719 132.055405 29898.369141 160.050293 82566.28125 170.052399 23044.400391 238.077606 60073.46875 284.083313 300047.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013934104 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazol sulfone; Oxfendazol sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=UAFDGCOOJPIAHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934104 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934104 SCANS=323 52.917301 1233.800049 52.918201 18949.560547 52.919601 6820.709961 95.060303 631583.375 95.067001 547.669983 96.044403 1933.699951 96.063797 2196.389893 107.0606 989.909973 121.039597 229446.984375 136.086899 1846.329956 154.663406 1087.329956 154.677094 1119.589966 162.066299 2821.52002 163.074005 1180.880005 164.081894 177636.765625 164.097305 541.26001 165.085205 563.390015 194.026596 648.159973 210.021194 581.400024 300.044006 9328.370117 332.070312 178152.234375 333.073486 2025.819946 END IONS BEGIN IONS TITLE=CCMSLIB00013934105 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazol sulfone; Oxfendazol sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=UAFDGCOOJPIAHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934105 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934105 SCANS=324 42.033699 1852.5 44.049301 6680.890137 52.917702 7825.509766 52.918999 1819.189941 52.919701 5433.720215 78.033798 4641.209961 94.8312 1082.869995 95.0541 781.690002 95.060204 947799.375 95.2901 899.190002 96.044197 13369.650391 96.057297 548.289978 96.063599 4072.580078 105.044601 2656.320068 107.060303 10132.80957 121.0299 515.130005 121.039497 497958.53125 122.043198 1767.469971 123.055199 9975.040039 135.055298 5506.899902 136.086899 17376.050781 137.005707 1799.839966 148.050507 888.73999 149.058395 3739.969971 153.000595 6731.819824 154.662903 1246.540039 154.677002 964.140015 159.042694 1831.76001 162.066299 14239.610352 163.074005 3995.689941 164.016602 5682.810059 164.081894 192101.046875 165.084595 903.27002 168.995407 1980.170044 194.027298 6206.47998 210.022202 10437.459961 214.967194 485.290009 300.043793 59877.671875 332.070587 8533.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013934106 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazol sulfone; Oxfendazol sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=UAFDGCOOJPIAHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934106 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934106 SCANS=325 42.033699 7477.700195 44.049301 13031.240234 51.0229 1160.369995 52.917301 7870.649902 52.918499 9171.959961 52.919399 9187.620117 58.028599 995.380005 77.038498 3958.199951 78.033699 17478.230469 94.052498 1661.550049 94.8311 945.849976 95.049103 5246.740234 95.060204 914598.4375 95.290298 711.98999 96.044197 72417.023438 96.063599 3968.73999 105.033302 1649.089966 105.044701 8804.549805 107.060303 9767.839844 109.010498 4247.100098 120.709702 446.589996 121.039597 518610.25 122.042999 2111.189941 123.055199 22718.810547 125.005402 512.76001 135.055298 5175.049805 136.086899 12038.349609 137.0056 4345.529785 146.060104 2632.75 147.042892 610.380005 147.079193 1788.439941 147.668198 552.450012 147.673996 580.039978 147.680298 582.200012 147.696304 460.390015 147.703598 826.869995 147.712006 472.359985 148.050705 3568.129883 149.058395 8366.0 153.000504 18261.589844 154.662201 378.119995 154.676193 1603.550049 158.035004 631.25 159.042801 65186.039062 162.066299 3508.199951 163.074203 1347.329956 164.016602 9008.429688 164.082001 46639.878906 165.000595 381.75 168.995499 10592.669922 175.037796 5887.589844 182.027405 1252.140015 194.026505 597.469971 207.009903 434.619995 210.022202 10566.469727 300.044006 50336.988281 301.046692 547.97998 END IONS BEGIN IONS TITLE=CCMSLIB00013934107 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazol sulfone; Oxfendazol sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=UAFDGCOOJPIAHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934107 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934107 SCANS=326 42.033699 9536.120117 44.049301 11255.549805 51.0228 5610.220215 52.917099 4686.959961 52.917801 7087.810059 52.9189 9457.290039 52.9198 5144.600098 58.028702 2130.399902 77.038399 9696.900391 78.033699 54853.808594 91.054199 1885.530029 94.052498 4792.310059 94.831802 723.469971 95.048897 10072.599609 95.054001 504.890015 95.060204 859590.1875 95.289902 832.340027 96.044197 246286.734375 96.050903 820.159973 96.055199 351.369995 96.063499 4395.669922 97.010498 5667.810059 97.047798 300.890015 103.041702 914.650024 104.025703 2105.449951 104.036797 1261.25 105.033401 6089.97998 105.044701 11213.320312 107.060303 7546.259766 109.010597 14005.429688 110.060097 397.25 113.005699 815.280029 117.057404 1430.040039 118.065102 1266.25 119.047798 728.72998 120.711601 261.950012 121.0298 402.98999 121.039597 421124.1875 121.3694 306.859985 122.043297 1798.449951 123.055199 12784.639648 125.0056 4294.839844 131.047806 11074.230469 135.055298 2453.5 135.997696 367.179993 136.087006 2545.040039 137.0056 5365.640137 141.000702 709.309998 146.060196 4462.560059 147.042694 4846.009766 147.078995 3531.469971 147.667404 918.090027 147.677307 1075.680054 147.698105 982.5 147.707993 815.01001 148.050598 4160.169922 149.058395 7515.839844 151.992493 548.960022 153.000504 16964.439453 154.662598 1198.689941 154.677002 660.309998 158.035004 3275.600098 159.042801 201522.40625 159.0578 441.070007 160.046906 1251.819946 164.016693 6946.890137 164.082108 5049.129883 168.995499 11876.009766 175.037903 9130.75 182.027695 876.5 191.033096 574.890015 207.010406 942.880005 210.022293 2439.919922 300.044708 10847.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013934108 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazol sulfone; Oxfendazol sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=UAFDGCOOJPIAHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934108 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934108 SCANS=327 42.033699 8473.55957 44.049301 8946.790039 51.0228 17112.820312 52.9179 13206.129883 52.9189 6851.080078 77.038399 10996.580078 78.0336 121905.09375 91.054001 6078.279785 94.052399 7137.939941 95.049004 8000.529785 95.060204 723099.8125 96.044197 477474.375 97.010498 15234.629883 103.041496 6022.600098 104.025497 8861.919922 104.036797 17456.019531 105.033302 7236.939941 105.044601 9858.879883 107.060303 4340.189941 109.010498 20621.390625 121.039497 257963.265625 125.0056 4937.330078 131.047806 52779.289062 137.005402 5926.279785 147.042694 6172.819824 153.000305 9266.709961 159.042801 197057.59375 168.995407 5562.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013934109 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazol sulfone; Oxfendazol sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=UAFDGCOOJPIAHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934109 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934109 SCANS=328 42.033699 9946.570312 44.0494 7027.410156 50.014999 6786.450195 51.0228 45098.238281 52.917301 8591.339844 52.919102 16170.179688 65.038399 7967.47998 77.025703 19109.339844 77.038399 13583.80957 78.033699 229769.96875 79.041397 6093.72998 91.0541 7655.870117 94.052498 9108.150391 95.049202 9032.070312 95.060303 566007.6875 96.044296 689737.5 97.010498 19837.369141 103.041496 9613.349609 104.025597 13857.990234 104.036697 63255.050781 105.033401 5836.740234 105.044601 11591.700195 109.010597 19933.339844 121.039597 132053.359375 130.039902 5033.569824 131.047699 87529.53125 159.042694 114939.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013934110 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenbendazol sulfone; Oxfendazol sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=UAFDGCOOJPIAHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934110 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934110 SCANS=329 50.0149 9829.110352 51.022701 50134.589844 77.025902 21655.419922 77.038399 9857.259766 78.0336 211140.0625 95.060097 710813.375 96.044098 401984.625 97.010399 8683.139648 104.025497 7227.609863 104.036903 33736.640625 105.044701 11924.530273 109.010498 11937.349609 121.039497 324392.90625 123.055099 11358.179688 131.047806 31329.380859 147.666595 15703.870117 147.675995 23013.380859 147.696594 22462.5 147.705795 17908.369141 153.000397 13616.450195 159.042801 140911.1875 164.016403 6665.879883 164.081802 24266.669922 168.9953 8821.19043 210.022003 7829.129883 300.044006 75551.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013934111 PEPMASS=436.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloxacillin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1Cl INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 INCHIAUX=LQOLIRLGBULYKD-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934111 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934111 SCANS=330 52.917198 7518.910156 52.917999 9069.580078 52.919102 11114.55957 52.920101 3767.679932 114.037201 9362.110352 116.070602 1216.640015 154.662201 1403.900024 154.677597 2438.159912 160.042603 389918.125 161.045593 2872.120117 162.037994 2421.360107 178.005402 21400.460938 220.016006 10449.209961 277.037598 145436.203125 278.039307 1133.280029 END IONS BEGIN IONS TITLE=CCMSLIB00013934112 PEPMASS=436.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloxacillin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1Cl INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 INCHIAUX=LQOLIRLGBULYKD-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934112 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934112 SCANS=331 52.916801 6164.689941 52.918701 14212.910156 52.9202 3591.98999 72.044197 2451.22998 87.026199 1256.859985 99.0438 1140.459961 100.039101 5909.839844 114.037003 61773.738281 116.070503 1075.47998 154.675995 1050.5 160.042603 301252.5 162.010406 4201.169922 162.038193 1297.780029 164.026001 16592.75 178.005402 104692.710938 206.036697 54176.898438 220.016098 10587.650391 222.031799 10360.259766 233.047699 5887.580078 277.037811 55912.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013934113 PEPMASS=436.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloxacillin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1Cl INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 INCHIAUX=LQOLIRLGBULYKD-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934113 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934113 SCANS=332 43.0177 6730.180176 52.9175 18325.640625 52.919601 13932.570312 70.064903 3275.139893 87.0261 10520.209961 114.037003 198945.109375 142.031998 7865.830078 144.044205 1803.089966 150.010101 2087.27002 154.662201 3508.560059 160.042603 160418.453125 162.010498 19572.289062 164.026093 92868.039062 178.005402 134297.546875 180.021103 5352.290039 191.037201 3377.879883 206.036804 46150.710938 222.031601 18464.349609 233.046997 4006.030029 END IONS BEGIN IONS TITLE=CCMSLIB00013934114 PEPMASS=436.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloxacillin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1Cl INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 INCHIAUX=LQOLIRLGBULYKD-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934114 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934114 SCANS=333 43.0177 14516.540039 52.9175 12110.25 52.918701 12457.0 52.919899 4797.52002 70.064903 6307.899902 87.026199 27181.759766 111.000099 2160.810059 114.037102 278236.5625 137.015305 6345.169922 139.005798 4484.600098 142.032104 8593.889648 150.010605 24854.519531 152.026306 4529.720215 154.661606 2180.77002 154.677002 2029.780029 160.042694 48111.109375 162.010498 27757.779297 164.026199 103906.539062 176.026199 10077.780273 178.005493 118733.09375 180.021103 14987.730469 206.036697 6263.27002 222.031601 4964.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013934115 PEPMASS=436.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloxacillin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1Cl INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 INCHIAUX=LQOLIRLGBULYKD-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934115 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934115 SCANS=334 43.0177 19345.419922 52.918201 21173.460938 52.9198 5812.799805 53.038399 8427.650391 70.064903 14250.200195 87.0261 54854.648438 110.999397 12693.330078 114.037102 223778.4375 122.999496 13554.860352 129.010101 12193.969727 137.015198 11499.240234 139.005707 21885.859375 150.010498 59919.269531 152.026398 5969.640137 160.042694 8100.890137 162.010498 25533.609375 164.026199 56387.878906 176.026306 9328.519531 178.005493 70249.953125 180.021301 10986.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013934116 PEPMASS=436.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloxacillin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1Cl INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 INCHIAUX=LQOLIRLGBULYKD-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934116 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934116 SCANS=335 43.0177 20450.5 44.979198 9685.980469 52.9174 14220.910156 52.918499 7128.299805 52.9198 10908.469727 53.038399 14778.099609 58.994801 5129.910156 70.064903 19177.960938 75.022697 9438.870117 85.010498 4611.209961 87.0261 64063.800781 93.033302 5191.109863 102.046204 5701.830078 110.999496 28151.509766 114.037102 127162.78125 122.999496 37529.351562 129.010101 28019.689453 129.057297 3152.179932 137.015198 9345.259766 138.010406 2811.620117 139.005798 35361.269531 150.010605 64288.050781 152.026199 4210.459961 162.010605 14857.669922 164.026093 21354.470703 176.026093 4227.040039 178.005493 25330.789062 180.020798 4561.649902 END IONS BEGIN IONS TITLE=CCMSLIB00013934117 PEPMASS=436.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cloxacillin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1Cl INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1 INCHIAUX=LQOLIRLGBULYKD-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934117 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934117 SCANS=336 70.064903 11633.030273 75.022697 10291.620117 87.0261 33097.03125 110.999397 18012.869141 114.037003 170224.59375 122.999397 22209.580078 129.009995 15430.0 137.015305 5146.220215 139.0056 23235.689453 142.031998 5131.799805 147.664001 9854.230469 147.671494 18942.830078 147.678802 15077.040039 147.695007 16488.009766 147.703705 20481.160156 147.713196 7794.169922 150.010406 36300.988281 152.026093 4740.950195 160.042496 97885.492188 162.0103 22818.839844 164.026093 73534.640625 176.026199 5342.620117 178.005295 116592.609375 180.020905 8720.969727 206.036697 40826.730469 222.031799 13829.099609 233.047607 5350.399902 277.037598 21218.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013934118 PEPMASS=1042.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylvalosin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17+,28-22+/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1 INCHIAUX=KCJJINQANFZSAM-HZDSEHBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934118 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934118 SCANS=337 52.917198 14092.530273 52.9184 12546.900391 52.919601 16134.269531 82.760399 719.5 109.064499 17587.029297 154.678207 6812.589844 174.112305 9964.070312 229.143799 3673.850098 881.456787 889.390015 END IONS BEGIN IONS TITLE=CCMSLIB00013934119 PEPMASS=1042.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylvalosin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17+,28-22+/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1 INCHIAUX=KCJJINQANFZSAM-HZDSEHBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934119 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934119 SCANS=338 52.9175 14330.44043 52.919701 12428.280273 57.069599 5019.859863 83.048798 26199.609375 85.064598 3921.100098 88.075401 8696.469727 98.0961 6011.75 109.064598 187195.828125 116.070396 4917.459961 132.1017 10405.55957 154.661102 3442.72998 154.678406 6982.799805 156.101898 9325.030273 174.112503 75907.773438 229.143494 4510.549805 END IONS BEGIN IONS TITLE=CCMSLIB00013934120 PEPMASS=1042.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylvalosin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17+,28-22+/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1 INCHIAUX=KCJJINQANFZSAM-HZDSEHBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934120 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934120 SCANS=339 52.9175 16953.849609 52.919201 22873.669922 52.9202 2604.97998 57.069698 14971.19043 79.054001 4926.419922 81.069702 6780.879883 83.048897 25816.009766 85.064598 4148.850098 88.0755 18187.539062 98.096298 6397.779785 109.064598 123701.898438 114.091301 2648.389893 116.070602 4972.689941 154.660599 6227.089844 154.678894 6714.040039 174.112396 8822.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013934121 PEPMASS=1042.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylvalosin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17+,28-22+/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1 INCHIAUX=KCJJINQANFZSAM-HZDSEHBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934121 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934121 SCANS=340 41.038502 2504.850098 43.0177 3204.209961 52.917198 16708.880859 52.918201 11324.959961 52.919701 17401.179688 55.054199 1799.380005 57.069698 18200.880859 58.064899 3419.909912 73.0522 1888.939941 79.054001 8452.889648 81.033401 1311.660034 81.069702 9265.240234 83.048897 23616.220703 85.064796 3171.72998 88.0755 17307.289062 98.096298 3655.409912 109.064598 91801.789062 114.091103 1550.329956 116.070602 1385.22998 154.661102 2811.399902 154.678497 4676.470215 END IONS BEGIN IONS TITLE=CCMSLIB00013934122 PEPMASS=1042.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylvalosin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17+,28-22+/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1 INCHIAUX=KCJJINQANFZSAM-HZDSEHBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934122 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934122 SCANS=341 41.038502 3071.889893 43.0177 5474.200195 52.9175 21125.810547 52.918499 13311.589844 52.919899 10926.55957 53.038399 1398.550049 55.054001 2769.280029 57.069599 20217.710938 58.064899 2828.820068 73.052002 3939.52002 79.053902 12609.790039 81.033302 3505.459961 81.069603 11374.639648 83.048798 18650.419922 88.0755 13245.860352 98.0961 1160.800049 109.064499 68122.3125 154.660706 2092.780029 154.678406 4775.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013934123 PEPMASS=1042.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylvalosin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17+,28-22+/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1 INCHIAUX=KCJJINQANFZSAM-HZDSEHBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934123 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934123 SCANS=342 41.038399 3984.139893 43.0177 5036.939941 52.917801 29407.240234 52.9189 4946.339844 52.919998 11474.0 53.038502 3341.139893 55.0541 2823.169922 57.069698 17305.320312 58.064999 3197.179932 73.052002 6379.899902 79.054001 17454.820312 81.033401 2577.620117 81.069702 12513.879883 83.049004 12419.459961 88.0756 8829.610352 95.049103 1360.050049 109.064697 44983.011719 154.6604 4436.870117 154.678497 3687.090088 166.2444 725.200012 END IONS BEGIN IONS TITLE=CCMSLIB00013934124 PEPMASS=1042.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tylvalosin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17+,28-22+/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1 INCHIAUX=KCJJINQANFZSAM-HZDSEHBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934124 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934124 SCANS=343 81.069603 11638.450195 83.048897 59446.609375 88.0755 38752.0 98.096199 20233.509766 109.064598 447016.15625 116.070396 17971.900391 132.101807 25334.269531 147.663803 11349.849609 147.673096 23158.480469 147.695297 20769.820312 147.7043 22685.210938 156.101898 23702.089844 174.112396 237072.625 229.1436 49563.339844 814.457825 92117.359375 815.461487 12166.349609 1042.592651 216504.265625 1043.59668 45536.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013934125 PEPMASS=283.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Niflumic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CC=CN=C1NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) INCHIAUX=JZFPYUNJRRFVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934125 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934125 SCANS=344 52.917198 4076.0 52.918098 10663.639648 52.919102 11269.469727 237.091202 3174.550049 245.053497 3670.340088 263.062714 10865.099609 265.058807 257958.59375 283.069305 2471535.5 284.071808 13037.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013934126 PEPMASS=283.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Niflumic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CC=CN=C1NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) INCHIAUX=JZFPYUNJRRFVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934126 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934126 SCANS=345 52.916901 1704.349976 52.918999 6394.600098 168.068207 824.340027 181.064407 2134.090088 196.063004 5249.830078 245.052094 69392.242188 263.062805 44180.550781 263.991211 2000.630005 265.058411 1924575.875 266.061493 10797.589844 266.134613 1225.569946 283.068909 592849.0625 284.072388 3392.860107 END IONS BEGIN IONS TITLE=CCMSLIB00013934127 PEPMASS=283.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Niflumic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CC=CN=C1NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) INCHIAUX=JZFPYUNJRRFVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934127 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934127 SCANS=346 52.917599 10862.820312 52.9189 11227.30957 52.9198 3493.600098 78.0336 14915.790039 96.038002 938.419983 96.044197 61341.25 121.039497 6744.950195 145.025803 76888.796875 163.036804 1259.390015 168.067993 62941.28125 173.031906 2596.340088 179.060501 4581.640137 181.064301 3656.909912 183.041199 899.559998 190.046402 4051.620117 195.055695 1267.109985 196.063004 134674.5625 197.050995 23126.720703 197.070206 992.330017 198.016205 1232.949951 210.052002 905.169983 213.066193 1485.920044 215.061295 4301.779785 217.057098 87480.921875 218.041199 14421.240234 225.045898 881.400024 237.063599 24117.939453 238.047394 13540.05957 245.052094 431180.625 245.080704 742.419983 246.056305 1551.390015 263.062805 20925.929688 263.989288 1170.51001 264.050415 6342.370117 265.058411 1837009.5 266.061493 10033.009766 266.134399 1758.25 283.069092 20105.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013934128 PEPMASS=283.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Niflumic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CC=CN=C1NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) INCHIAUX=JZFPYUNJRRFVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934128 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934128 SCANS=347 78.033699 97917.21875 96.044296 233595.90625 121.039597 59362.769531 145.026001 790386.5 168.068207 488939.46875 190.046295 60255.300781 196.063095 367073.375 197.050995 145300.28125 217.057205 425150.15625 218.041199 46300.871094 237.063507 64293.46875 238.047394 34886.519531 245.0522 509358.09375 265.058411 585283.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013934129 PEPMASS=283.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Niflumic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CC=CN=C1NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) INCHIAUX=JZFPYUNJRRFVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934129 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934129 SCANS=348 78.033699 137278.390625 95.029099 83771.5625 96.044296 207159.515625 113.039703 115324.15625 121.039597 71834.328125 123.035301 89771.71875 125.019699 103933.0 140.0495 55514.410156 141.057297 109494.609375 145.026001 1396968.25 167.060394 77529.273438 168.068207 758583.8125 170.0401 45728.761719 190.046295 127678.46875 196.063095 196387.703125 197.050995 178457.6875 217.057205 385752.28125 245.0522 130004.171875 265.058502 63176.371094 END IONS BEGIN IONS TITLE=CCMSLIB00013934130 PEPMASS=283.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Niflumic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CC=CN=C1NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) INCHIAUX=JZFPYUNJRRFVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934130 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934130 SCANS=349 51.0228 58129.449219 75.003998 46187.320312 75.022797 134849.765625 78.033699 136977.875 79.041496 54855.890625 93.044601 43514.261719 95.029099 249263.84375 96.044296 136335.796875 113.039597 314401.125 114.046303 89796.40625 117.057297 50052.191406 121.039597 45797.148438 123.035301 228630.796875 125.019699 259024.25 132.057007 49561.089844 140.0495 266039.15625 141.057297 215756.1875 143.029404 42683.160156 145.025894 1176825.25 167.060394 162236.1875 168.068207 568139.0 170.039993 66833.828125 188.050705 51674.871094 190.046295 101965.15625 196.063202 46939.558594 197.050995 120970.960938 217.057205 169302.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013934131 PEPMASS=283.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Niflumic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CC=CN=C1NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) INCHIAUX=JZFPYUNJRRFVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934131 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934131 SCANS=350 51.0228 51464.859375 74.014999 51348.628906 75.003998 70731.976562 75.022797 288911.53125 78.033699 75741.976562 95.029099 122624.65625 96.044296 125997.429688 113.039299 192228.03125 114.046402 81403.429688 123.035301 106629.0625 125.019798 118758.71875 140.0495 261600.296875 141.057297 79800.90625 145.026001 767508.5 167.060501 75827.429688 168.068207 446747.34375 190.046402 79758.132812 196.063202 180328.515625 197.051102 129840.507812 217.057297 310625.78125 245.0522 417941.75 265.058594 1249382.625 END IONS BEGIN IONS TITLE=CCMSLIB00013934132 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meclofenamic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1 INCHI=InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) INCHIAUX=SBDNJUWAMKYJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934132 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934132 SCANS=351 52.9179 18231.179688 52.919201 5544.120117 242.036606 42680.890625 243.044403 210462.9375 278.013306 344727.09375 296.023987 16523.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013934133 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meclofenamic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1 INCHI=InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) INCHIAUX=SBDNJUWAMKYJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934133 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934133 SCANS=352 52.917999 5317.919922 52.919102 3021.939941 52.920399 1966.280029 154.676895 3067.01001 242.037094 64857.25 243.0448 398423.71875 278.013702 197908.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013934134 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meclofenamic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1 INCHI=InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) INCHIAUX=SBDNJUWAMKYJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934134 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934134 SCANS=353 52.918598 13447.330078 208.075607 15248.69043 214.041901 15453.919922 242.036697 79967.898438 243.044601 552219.5 278.013489 51133.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013934135 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meclofenamic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1 INCHI=InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) INCHIAUX=SBDNJUWAMKYJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934135 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934135 SCANS=354 52.9175 12170.459961 52.9193 14721.070312 152.062607 6000.129883 178.065002 34958.800781 179.0728 58618.898438 180.080597 135934.125 206.059296 4983.52002 207.067795 32934.449219 208.075607 108148.84375 213.033905 13258.69043 214.041794 57647.441406 215.049393 38037.191406 241.0298 2097.77002 242.036697 97708.148438 243.044601 337162.5 278.013702 2424.939941 END IONS BEGIN IONS TITLE=CCMSLIB00013934136 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meclofenamic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1 INCHI=InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) INCHIAUX=SBDNJUWAMKYJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934136 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934136 SCANS=355 52.9188 22836.130859 151.054199 11604.169922 152.062103 35001.289062 153.057098 9794.259766 153.070007 6836.5 169.064896 13165.0 177.057404 9002.799805 178.065094 130372.59375 179.072998 124430.5625 180.080795 326134.8125 206.059906 9244.969727 207.067902 36738.628906 208.075806 131631.265625 213.034103 21339.359375 214.041901 92797.539062 215.0495 24398.269531 242.036896 81139.84375 243.0448 82478.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013934137 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meclofenamic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1 INCHI=InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) INCHIAUX=SBDNJUWAMKYJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934137 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934137 SCANS=356 52.9179 20199.210938 151.054199 25372.769531 152.061996 96075.601562 153.057007 23463.109375 153.069901 21303.400391 169.064804 41627.78125 177.057297 23761.099609 178.065201 228580.5625 179.072998 184738.46875 180.080902 302892.625 207.068298 20237.990234 208.075897 50157.769531 213.034195 28145.400391 214.042099 83227.382812 242.037003 33520.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013934138 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Meclofenamic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1 INCHI=InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) INCHIAUX=SBDNJUWAMKYJOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934138 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934138 SCANS=357 147.670395 13070.080078 147.680099 15807.30957 150.046204 20605.0 151.054092 46912.621094 152.061798 81926.703125 153.057007 16378.419922 169.064697 44744.410156 177.057098 39628.050781 178.065002 184954.890625 179.0728 120914.929688 180.080597 207375.828125 207.067703 31408.259766 208.075607 98933.679688 213.033905 27859.369141 214.041794 85032.257812 215.049301 21032.039062 242.036697 129701.546875 243.044495 430853.25 278.013214 35671.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013934139 PEPMASS=262.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolfenamic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C=CC=C1NC1=C(C=CC=C1)C(O)=O INCHI=InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18) INCHIAUX=YEZNLOUZAIOMLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934139 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934139 SCANS=358 52.917 1774.329956 52.917801 11979.660156 52.918598 2090.23999 52.919399 8415.040039 52.920101 782.330017 154.677002 615.690002 209.082504 687.669983 220.034805 649.659973 244.052307 342322.15625 245.055496 1120.050049 262.063293 61419.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013934140 PEPMASS=262.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolfenamic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C=CC=C1NC1=C(C=CC=C1)C(O)=O INCHI=InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18) INCHIAUX=YEZNLOUZAIOMLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934140 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934140 SCANS=359 52.918598 8132.870117 144.620804 515.429993 208.076004 5095.819824 209.083206 38023.25 229.0289 3598.300049 244.052399 297822.46875 262.072113 1686.349976 END IONS BEGIN IONS TITLE=CCMSLIB00013934141 PEPMASS=262.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolfenamic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C=CC=C1NC1=C(C=CC=C1)C(O)=O INCHI=InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18) INCHIAUX=YEZNLOUZAIOMLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934141 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934141 SCANS=360 52.9179 15701.80957 52.9193 7823.259766 179.072998 2337.300049 180.080795 24829.070312 181.088303 6100.350098 201.034103 967.22998 208.075897 31756.029297 209.083496 184142.65625 229.029099 30158.710938 242.036499 710.719971 243.043793 817.609985 244.052597 126597.46875 262.071106 592.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013934142 PEPMASS=262.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolfenamic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C=CC=C1NC1=C(C=CC=C1)C(O)=O INCHI=InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18) INCHIAUX=YEZNLOUZAIOMLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934142 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934142 SCANS=361 52.917702 15346.799805 52.919399 8686.200195 147.694504 674.77002 147.704498 656.349976 152.062103 2820.449951 153.069901 2038.550049 160.039398 785.880005 166.065201 9568.0 178.065002 928.109985 179.072998 13339.269531 180.080795 118525.101562 180.098495 650.330017 181.088104 18992.289062 183.068207 3600.669922 194.060104 6947.080078 201.034103 18660.890625 207.067505 2942.469971 208.075806 72648.898438 209.083603 149222.515625 214.041702 1437.339966 229.029007 46900.460938 243.0439 1517.810059 244.052505 16689.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013934143 PEPMASS=262.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolfenamic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C=CC=C1NC1=C(C=CC=C1)C(O)=O INCHI=InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18) INCHIAUX=YEZNLOUZAIOMLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934143 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934143 SCANS=362 52.9184 19435.080078 147.6716 3688.030029 147.699493 4149.180176 152.061905 10987.740234 153.069504 3726.409912 166.065002 51847.351562 178.065002 5419.419922 179.0728 26512.869141 180.080704 213486.234375 181.087799 12389.870117 183.067795 4388.529785 194.059799 8676.860352 201.033905 36784.820312 207.067596 4227.919922 208.0755 76952.757812 209.083298 34070.878906 229.028793 18995.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013934144 PEPMASS=262.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolfenamic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C=CC=C1NC1=C(C=CC=C1)C(O)=O INCHI=InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18) INCHIAUX=YEZNLOUZAIOMLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934144 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934144 SCANS=363 52.917999 15573.679688 52.919399 8403.019531 77.038399 6940.629883 95.049004 8043.850098 139.054092 13649.660156 140.049301 16342.179688 152.061905 35161.609375 153.069397 11000.549805 166.065002 92747.070312 178.065094 16690.960938 179.0728 54319.910156 180.080704 229705.09375 201.033905 22399.259766 208.075607 44278.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013934145 PEPMASS=262.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tolfenamic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C=CC=C1NC1=C(C=CC=C1)C(O)=O INCHI=InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18) INCHIAUX=YEZNLOUZAIOMLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934145 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934145 SCANS=364 139.054092 16975.019531 140.049393 24619.970703 147.669693 10785.759766 147.698593 14347.469727 152.061905 46007.460938 166.065094 45110.578125 178.065002 26067.669922 179.072906 38854.679688 180.080704 166112.4375 181.087799 9518.839844 201.033905 26619.320312 208.075607 71171.15625 209.083405 115669.523438 229.0289 33762.449219 244.052307 53182.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013934146 PEPMASS=256.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfathiazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 INCHI=InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) INCHIAUX=JNMRHUJNCSQMMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934146 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934146 SCANS=365 52.917301 2560.870117 52.917801 6791.140137 52.9184 3656.969971 52.918999 6543.77002 52.9198 2251.379883 65.038597 4476.609863 92.0494 182748.09375 94.065102 3294.340088 101.016701 101476.109375 108.044403 343086.09375 110.060097 30156.220703 120.056 1125.599976 156.011398 2057515.125 162.963104 14251.120117 190.043304 15112.990234 256.020996 610314.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934147 PEPMASS=256.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfathiazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 INCHI=InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) INCHIAUX=JNMRHUJNCSQMMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934147 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934147 SCANS=366 52.917599 1750.800049 52.918499 2426.51001 65.038399 50494.449219 80.049301 1184.349976 92.049301 1070376.75 94.065002 1770.550049 99.0009 2649.929932 100.009003 4221.709961 101.016602 194314.75 108.044197 1278306.0 110.059898 78054.15625 120.055702 11215.519531 140.0159 2515.399902 156.011398 1322130.5 162.963196 5678.399902 190.043594 10134.240234 256.021606 10000.900391 END IONS BEGIN IONS TITLE=CCMSLIB00013934148 PEPMASS=256.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfathiazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 INCHI=InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) INCHIAUX=JNMRHUJNCSQMMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934148 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934148 SCANS=367 52.917301 10300.769531 52.9184 4221.779785 52.919601 9431.480469 65.0383 235192.203125 80.049202 34363.789062 92.049202 1728445.875 93.057198 1648.680054 100.008797 11012.280273 101.010002 5255.589844 101.016602 208507.84375 108.044197 1463401.0 110.0522 4992.5 110.059799 229269.8125 110.068802 2655.429932 120.055496 15381.55957 140.016205 2593.590088 156.011307 180551.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013934149 PEPMASS=256.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfathiazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 INCHI=InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) INCHIAUX=JNMRHUJNCSQMMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934149 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934149 SCANS=368 52.9179 16088.370117 52.919498 5547.430176 58.9949 2922.919922 65.0383 701489.0 80.049202 154637.234375 92.049202 1392725.25 93.057404 2576.870117 100.008797 15469.299805 101.010002 2889.110107 101.016602 194993.203125 108.044197 1052235.25 110.0522 4919.450195 110.059799 232894.390625 120.055603 4317.5 156.011307 4929.779785 END IONS BEGIN IONS TITLE=CCMSLIB00013934150 PEPMASS=256.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfathiazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 INCHI=InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) INCHIAUX=JNMRHUJNCSQMMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934150 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934150 SCANS=369 58.9949 16124.870117 65.038399 1162050.0 80.049301 340634.3125 92.049301 740310.625 100.008904 12862.480469 101.016602 159180.234375 108.044296 573954.0625 110.059898 114992.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013934151 PEPMASS=256.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfathiazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 INCHI=InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) INCHIAUX=JNMRHUJNCSQMMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934151 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934151 SCANS=370 53.038399 42722.539062 57.987 13638.769531 58.994801 37604.101562 65.038399 1348555.5 80.049202 462193.15625 92.049301 307251.5625 101.016602 108532.867188 108.044197 260004.625 110.059898 37741.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013934152 PEPMASS=256.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfathiazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 INCHI=InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) INCHIAUX=JNMRHUJNCSQMMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934152 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934152 SCANS=371 53.038399 47873.828125 57.987 16683.039062 58.994801 27214.660156 65.038399 780348.75 80.049301 261069.296875 92.049301 827632.9375 101.016701 133576.40625 108.044296 685925.875 110.059898 171938.484375 156.011505 40442.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013934153 PEPMASS=265.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamerazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=QPPBRPIAZZHUNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934153 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934153 SCANS=372 92.0494 137390.65625 94.065002 98109.710938 108.044296 221989.125 110.071297 508524.03125 156.011307 928006.875 172.017502 30708.109375 174.021896 201737.703125 190.028 778282.75 199.097794 40909.128906 265.075409 1751003.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934154 PEPMASS=265.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamerazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=QPPBRPIAZZHUNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934154 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934154 SCANS=373 65.038498 49145.25 81.044601 22827.160156 92.0494 1129867.5 93.057198 27290.640625 94.065002 115758.90625 108.044296 1416864.375 110.060699 59909.390625 110.071297 1392091.125 120.055603 12779.349609 156.011398 1517234.125 172.017593 405072.59375 174.022003 26151.099609 190.028198 424912.90625 199.0979 132782.234375 265.075714 82174.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013934155 PEPMASS=265.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamerazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=QPPBRPIAZZHUNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934155 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934155 SCANS=374 65.0383 237129.328125 67.0289 19761.039062 80.049202 40278.300781 81.044502 120426.210938 92.049301 2105106.75 93.044601 13922.19043 93.057098 45061.300781 94.064903 53328.699219 108.044197 2002053.25 108.054901 102833.96875 110.060097 242612.59375 110.071098 1389398.75 111.055199 17725.779297 120.055496 20816.580078 156.011398 307450.625 172.017593 120186.960938 190.028305 120344.382812 199.098099 94940.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013934156 PEPMASS=265.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamerazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=QPPBRPIAZZHUNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934156 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934156 SCANS=375 65.038399 773461.0 67.0289 40668.820312 80.049301 195374.4375 81.044601 146489.71875 92.0494 1893766.875 93.044601 70229.679688 93.057198 56559.738281 108.044403 1595072.125 108.055298 81281.15625 110.060204 289946.8125 110.071198 1151070.125 111.055199 59654.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013934157 PEPMASS=265.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamerazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=QPPBRPIAZZHUNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934157 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934157 SCANS=376 65.038399 1478148.5 66.0336 53370.738281 67.0289 41547.460938 68.049301 82071.53125 80.049202 496384.0 81.044502 82415.6875 92.049301 1174233.125 93.044502 161140.734375 93.057098 61811.828125 108.044197 1009289.5625 110.060097 170763.9375 110.071098 769206.6875 111.055099 123257.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013934158 PEPMASS=265.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamerazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=QPPBRPIAZZHUNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934158 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934158 SCANS=377 53.038399 58363.339844 65.038399 1818820.25 66.033699 116029.398438 68.049301 114004.09375 80.049301 729766.125 81.044601 37974.550781 92.0494 534790.5 93.044601 208464.40625 93.057198 56948.449219 108.044403 492656.03125 110.060303 64498.410156 110.071198 382006.21875 111.055298 132211.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013934159 PEPMASS=265.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfamerazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) INCHIAUX=QPPBRPIAZZHUNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934159 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934159 SCANS=378 53.038399 72445.6875 65.0383 1040640.8125 66.0336 80111.429688 67.028801 30578.189453 68.049301 57520.859375 80.049202 414244.96875 81.044502 79418.078125 92.049202 1134861.0 93.044502 96832.953125 93.057098 46980.699219 108.044197 1045058.5 108.055199 55458.441406 110.059998 211960.109375 110.071098 741864.0 111.055099 75827.390625 156.011307 78651.789062 190.028107 46576.339844 199.097794 43759.878906 END IONS BEGIN IONS TITLE=CCMSLIB00013934160 PEPMASS=407.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lincomycin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934160 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934160 SCANS=379 52.917301 4674.600098 52.9179 15672.200195 52.918499 5644.529785 52.919102 14730.299805 52.919701 4412.720215 52.920399 3907.77002 126.127403 2025525.0 154.677399 4761.319824 172.133301 13607.219727 317.208008 12762.610352 359.218109 120728.773438 389.210205 31827.359375 407.221191 1117062.875 408.224487 15200.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013934161 PEPMASS=407.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lincomycin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934161 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934161 SCANS=380 42.034 13192.900391 82.065399 14155.080078 97.028397 10756.849609 125.777496 15050.209961 126.127701 11323517.0 126.479698 14558.459961 127.130997 67570.742188 172.133301 61369.371094 317.208099 11202.830078 359.218689 77184.96875 407.221893 53462.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013934162 PEPMASS=407.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lincomycin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934162 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934162 SCANS=381 41.038601 7351.160156 42.0322 1560.459961 42.034 24990.759766 44.0494 8558.55957 52.917 6406.620117 52.918098 12438.110352 52.9188 5109.25 52.919601 6641.790039 55.0541 8108.009766 58.064999 12171.639648 69.069702 17716.689453 70.064903 28773.810547 82.065201 28338.009766 83.072701 24543.939453 84.080498 15948.030273 91.020897 8423.679688 95.085297 11822.290039 96.080101 1701.300049 97.028297 14778.370117 124.112198 19721.380859 125.777 13293.30957 126.127602 12899010.0 126.478203 8313.099609 126.481697 6092.100098 127.122597 1429.310059 127.130898 78911.15625 154.676407 1919.880005 172.132996 18326.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013934163 PEPMASS=407.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lincomycin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934163 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934163 SCANS=382 41.038502 18248.080078 42.033699 77175.757812 44.049301 42239.898438 52.918701 17550.769531 55.054001 46363.101562 58.064899 52305.578125 67.054001 22679.669922 68.049301 14521.75 69.069603 87720.8125 70.064903 144252.96875 82.065002 94307.679688 83.072701 121205.046875 84.080498 72200.0 95.085297 57633.179688 97.088402 15323.080078 124.112 73472.21875 125.778702 14280.209961 126.127602 11294755.0 126.478203 13664.19043 127.130898 67969.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013934164 PEPMASS=407.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lincomycin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934164 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934164 SCANS=383 41.038399 49063.699219 42.033699 180349.09375 42.035801 1101.130005 43.0541 3276.610107 44.049301 87207.671875 52.916801 4089.129883 52.9175 9119.299805 52.918701 3929.76001 52.919399 9815.549805 52.920101 4680.810059 55.054001 107012.90625 56.049301 18385.109375 58.062302 1199.040039 58.064899 101388.210938 61.010502 10039.780273 67.041603 2686.459961 67.054001 62238.089844 68.049301 51334.511719 69.057098 1598.300049 69.065903 936.0 69.069603 198734.0625 70.064903 337499.625 82.059998 1899.410034 82.064903 239123.21875 83.067703 2233.77002 83.072701 294508.9375 83.085197 27878.910156 84.076103 1144.52002 84.080498 145436.46875 85.100899 1417.849976 91.021103 4049.879883 93.069603 13541.25 95.079498 2533.870117 95.085297 106256.5 96.080597 31053.800781 97.028198 4348.870117 97.088402 42368.660156 97.101097 3894.72998 98.096199 27375.289062 111.103897 6923.399902 124.102501 2376.620117 124.112 133201.40625 125.7789 8446.660156 126.127602 7991076.0 126.4776 9380.519531 126.485901 1259.560059 127.130898 47786.648438 154.662598 2434.070068 154.677704 2331.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013934165 PEPMASS=407.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lincomycin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934165 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934165 SCANS=384 41.038399 76617.023438 41.0387 10284.950195 42.033699 296511.28125 44.049301 120045.773438 52.919601 9362.240234 55.0541 160056.03125 56.049301 25143.589844 58.064999 136548.234375 61.010601 11469.110352 67.054001 98375.289062 68.049301 121976.507812 69.069702 275083.9375 70.064903 537103.5625 82.065002 444568.4375 83.0728 456995.78125 83.085098 30128.339844 84.080597 192840.046875 93.069702 21789.779297 95.085403 122628.492188 96.080597 62158.679688 97.088501 65138.488281 98.096298 35210.230469 111.104103 10425.05957 124.112 153648.90625 126.127701 4755593.5 127.131104 29347.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013934166 PEPMASS=407.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lincomycin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934166 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934166 SCANS=385 55.054001 68144.5 56.049301 13506.620117 58.064899 65821.421875 67.054001 57476.058594 68.049301 108284.117188 69.069603 136060.484375 70.064903 315947.59375 82.064903 365479.53125 83.072701 282874.84375 83.085197 16176.269531 84.080498 109488.382812 95.085297 66584.617188 96.080597 57821.289062 97.088501 36357.050781 98.096298 19664.650391 124.112 95412.726562 126.127602 9059188.0 127.130898 58801.730469 359.218414 16292.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013934167 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morantel_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=C(C)C=CS1 INCHI=InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ INCHIAUX=NVEPPWDVLBMNMB-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934167 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934167 SCANS=386 111.0261 49380.191406 221.059204 42485.578125 221.110794 14998429.0 222.113693 159387.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013934168 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morantel_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=C(C)C=CS1 INCHI=InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ INCHIAUX=NVEPPWDVLBMNMB-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934168 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934168 SCANS=387 42.033798 23487.570312 44.0494 91839.320312 52.917 1572.280029 52.918098 1738.189941 52.9188 4830.75 52.919601 1837.790039 56.0495 1187.209961 58.065102 7283.899902 68.0494 1751.97998 69.044601 27022.339844 70.060799 1831.640015 70.065002 132472.484375 72.080597 240981.828125 80.049301 3994.219971 97.010696 2773.939941 98.0839 1506.800049 99.091599 5484.990234 107.060204 1253.680054 108.0681 4963.220215 109.075996 6977.060059 111.026299 1056852.375 111.091599 151595.796875 111.100304 2030.98999 112.029701 3122.649902 117.057701 1604.390015 118.065399 1048.800049 121.010902 2079.290039 123.026299 78416.757812 123.091797 19455.259766 124.099602 1454.300049 125.041901 7523.299805 131.0728 2624.330078 135.026306 13289.780273 136.099594 52309.351562 137.042007 20716.279297 137.106903 2357.310059 138.037201 3789.149902 147.026398 1956.459961 149.0298 10749.389648 149.107407 10878.860352 150.037292 202331.84375 152.053101 10949.740234 153.060501 4109.330078 160.100204 975.340027 161.107193 2827.129883 162.037506 3382.199951 162.114899 6134.069824 163.045807 1544.400024 163.122894 1287.23999 164.052902 417513.90625 166.055496 2855.469971 166.068802 4675.959961 173.107407 37890.171875 176.053101 15267.839844 176.130493 3682.929932 177.138397 3429.590088 178.069107 8937.910156 180.084503 6399.490234 185.082199 11477.040039 186.089996 29611.189453 187.123001 55474.660156 188.130905 240002.640625 189.138199 11943.830078 191.063904 19753.849609 192.071594 28098.800781 193.079407 25039.019531 205.079605 36908.199219 206.087402 55980.378906 219.095001 6471.660156 220.298599 11734.44043 221.058807 4716.220215 221.110901 9216807.0 221.927399 11403.150391 222.1138 95917.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013934169 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morantel_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=C(C)C=CS1 INCHI=InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ INCHIAUX=NVEPPWDVLBMNMB-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934169 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934169 SCANS=388 42.033798 144319.453125 44.0494 367547.125 69.044701 203104.046875 70.065102 301031.875 72.080704 372199.34375 111.026299 2184037.5 111.091698 200975.015625 117.057404 83573.921875 123.026299 936356.9375 136.099594 145942.90625 137.042099 93327.898438 149.029495 167258.171875 150.037292 1235374.125 164.052994 1726670.25 173.107498 268617.3125 187.123093 203876.203125 188.130997 366811.96875 205.079697 134873.546875 206.087402 84343.648438 221.110901 2705669.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934170 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morantel_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=C(C)C=CS1 INCHI=InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ INCHIAUX=NVEPPWDVLBMNMB-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934170 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934170 SCANS=389 42.033798 221393.1875 44.0494 433809.375 44.979301 205995.40625 69.044701 382903.375 70.065102 184912.5 72.080704 138469.34375 79.054199 316701.78125 97.010597 107175.429688 106.065102 280396.6875 111.026299 1594977.0 117.057297 400456.65625 123.026299 3293609.5 136.099594 111390.59375 138.037292 143837.734375 149.029495 666555.0625 150.037292 1608878.625 164.052994 1511581.125 173.107498 307500.375 187.123093 169896.484375 205.079697 125654.773438 221.110901 333934.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013934171 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morantel_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=C(C)C=CS1 INCHI=InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ INCHIAUX=NVEPPWDVLBMNMB-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934171 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934171 SCANS=390 42.033699 227598.375 44.0494 370731.25 44.979301 721470.3125 67.0541 120844.820312 69.044601 436863.875 77.038498 191358.765625 79.0541 1399796.625 91.0541 126655.90625 95.049004 207310.734375 97.010597 253975.0625 106.065102 502282.5625 111.026199 935165.5 117.057198 686527.9375 118.065102 125202.820312 122.005997 153725.765625 122.018402 423230.96875 123.026199 4178328.5 138.037201 135819.328125 149.029404 991529.125 150.037201 847596.8125 164.052902 498000.96875 173.107407 146185.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013934172 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morantel_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=C(C)C=CS1 INCHI=InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ INCHIAUX=NVEPPWDVLBMNMB-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934172 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934172 SCANS=391 42.033699 219614.859375 44.049301 306785.53125 44.979198 1246311.25 65.038399 97472.671875 67.054001 159955.125 69.044502 377795.15625 77.038399 570277.5 78.046204 164682.375 79.0541 2610146.5 80.049301 90797.039062 89.038399 295684.65625 90.046303 155663.28125 91.0541 214989.953125 94.065002 86221.046875 95.049004 649433.5 97.010597 475684.8125 104.0494 144838.34375 105.044701 112265.882812 106.065102 479500.28125 110.018402 104322.03125 111.026299 478132.59375 116.0495 152093.40625 117.057297 657582.3125 118.065102 136339.625 121.010696 248474.546875 122.006203 193165.765625 122.018501 1034552.0625 123.026299 2600703.5 130.065201 139033.546875 133.010696 80735.757812 134.0186 121676.96875 135.013794 161980.5625 148.021698 200102.265625 149.029495 808271.6875 150.037292 266575.875 164.053101 88425.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013934173 PEPMASS=221.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Morantel_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=C(C)C=CS1 INCHI=InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ INCHIAUX=NVEPPWDVLBMNMB-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934173 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934173 SCANS=392 42.033798 197839.046875 44.0494 329750.65625 44.979301 850054.5625 51.0229 230567.015625 65.038498 102876.539062 69.044701 320463.40625 70.065102 151084.96875 72.080704 125450.820312 77.038498 827970.1875 78.046402 291174.34375 79.054199 1136943.0 89.038498 275839.03125 91.054199 127883.367188 95.049103 574334.4375 97.010597 328230.28125 104.0495 111179.59375 105.044701 104601.921875 106.065102 268376.78125 111.026299 1205583.25 117.057297 404045.625 121.010696 360797.0 122.006203 104794.5 122.018501 440170.0625 123.026299 2281968.5 148.021698 119898.429688 149.029495 584439.75 150.037292 1049052.75 164.052994 1077106.625 173.107498 209192.765625 187.123199 126690.523438 188.130997 126884.320312 221.110901 642890.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934174 PEPMASS=170.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipronidazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=NC=C(N1C)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3 INCHIAUX=NTAFJUSDNOSFFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934174 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934174 SCANS=393 52.9175 4042.129883 52.9184 6588.009766 52.919102 4621.819824 52.9198 4780.72998 109.075699 7925.370117 124.099297 138661.84375 125.070702 9654.730469 170.092407 1240883.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934175 PEPMASS=170.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipronidazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=NC=C(N1C)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3 INCHIAUX=NTAFJUSDNOSFFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934175 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934175 SCANS=394 52.917999 4575.910156 52.919399 4229.459961 84.080498 18051.560547 95.059799 2711.449951 96.067902 59353.738281 109.075798 241424.9375 109.084702 2963.610107 123.091499 92740.65625 124.089302 2660.610107 124.099297 694046.125 125.070801 57160.148438 140.094299 12110.379883 147.671707 4168.850098 147.703705 4499.740234 170.092407 331457.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013934176 PEPMASS=170.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ipronidazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=NC=C(N1C)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3 INCHIAUX=NTAFJUSDNOSFFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934176 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934176 SCANS=395 42.033798 13037.950195 52.918201 14970.349609 54.0336 14944.570312 56.049198 21861.349609 81.044296 42558.800781 82.052299 11115.769531 83.060097 24306.419922 95.059998 15589.150391 96.068001 21630.300781 109.075699 247100.9375 123.091499 103868.632812 END IONS BEGIN IONS TITLE=CCMSLIB00013934177 PEPMASS=170.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipronidazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=NC=C(N1C)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3 INCHIAUX=NTAFJUSDNOSFFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934177 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934177 SCANS=396 81.044403 32041.109375 95.059998 29045.140625 96.067902 101797.140625 109.075699 820721.5625 123.0914 341371.0 124.099197 304576.59375 125.070702 40961.019531 170.092499 18356.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013934178 PEPMASS=170.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipronidazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=NC=C(N1C)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3 INCHIAUX=NTAFJUSDNOSFFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934178 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934178 SCANS=397 56.049198 33584.378906 69.044296 19279.740234 81.044403 98418.898438 82.052399 19154.550781 82.064796 21784.910156 83.060097 29459.75 95.060097 56319.828125 96.067802 31227.449219 109.075699 680329.5 123.0914 291357.03125 124.099197 33287.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013934179 PEPMASS=170.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipronidazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=NC=C(N1C)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3 INCHIAUX=NTAFJUSDNOSFFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934179 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934179 SCANS=398 41.038399 32266.410156 42.033699 25714.460938 52.9193 14601.410156 54.0336 33433.078125 56.049198 46616.03125 68.0494 20377.070312 69.044601 23195.080078 81.044403 132306.734375 82.065002 19223.070312 83.060097 50453.328125 95.060204 43156.570312 109.075798 333833.65625 123.091499 142219.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013934181 PEPMASS=301.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaquinoxaline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) INCHIAUX=NHZLNPMOSADWGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934181 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934181 SCANS=400 92.0494 172307.078125 108.044296 357991.46875 110.059998 24639.779297 146.071198 223975.921875 156.011307 2390598.75 235.098099 21520.449219 301.075287 753472.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013934182 PEPMASS=301.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaquinoxaline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) INCHIAUX=NHZLNPMOSADWGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934182 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934182 SCANS=401 65.0383 54431.019531 92.049202 1329675.75 108.044197 1756127.875 110.059799 76793.992188 146.071198 453906.75 156.011398 2433671.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934183 PEPMASS=301.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaquinoxaline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) INCHIAUX=NHZLNPMOSADWGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934183 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934183 SCANS=402 52.917301 11825.110352 52.919102 10530.019531 65.038399 236455.8125 80.049202 34506.121094 92.049301 2317687.75 94.064903 10855.389648 108.044197 2256124.5 110.059898 282178.625 118.052399 22441.560547 120.055603 24305.740234 144.055695 22429.939453 145.063293 27557.449219 146.071198 409925.4375 147.055206 9203.490234 156.011398 428459.875 235.0979 11918.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013934184 PEPMASS=301.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaquinoxaline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) INCHIAUX=NHZLNPMOSADWGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934184 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934184 SCANS=403 65.0383 704716.25 80.049103 161005.734375 92.049202 2167216.5 108.044098 1748158.5 110.0597 345896.71875 118.052299 64731.769531 129.044495 43226.261719 146.070999 280185.5625 147.055099 58840.738281 156.011093 35453.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013934185 PEPMASS=301.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaquinoxaline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) INCHIAUX=NHZLNPMOSADWGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934185 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934185 SCANS=404 52.9188 15043.990234 53.038502 12060.820312 65.038399 1337094.5 80.049301 385830.25 90.033699 11076.80957 92.049301 1373784.375 102.0336 9279.469727 108.044296 1094865.5 110.059898 212185.25 117.044601 7614.890137 118.052399 85722.78125 119.060303 10162.780273 120.044296 8360.629883 129.044693 130715.28125 130.039795 18078.589844 146.071198 123981.953125 147.055298 82198.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013934186 PEPMASS=301.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfaquinoxaline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) INCHIAUX=NHZLNPMOSADWGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934186 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934186 SCANS=405 53.038399 35640.691406 65.0383 1546806.25 80.049202 527794.9375 92.049202 615308.5 102.033699 31275.380859 108.044197 516595.15625 110.059799 78082.242188 118.052299 74199.4375 120.044197 27823.75 129.044495 138191.09375 130.039703 51057.148438 146.070999 28626.089844 147.055099 37934.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013934187 PEPMASS=301.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfaquinoxaline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) INCHIAUX=NHZLNPMOSADWGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934187 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934187 SCANS=406 53.038399 39771.351562 65.038399 815526.0625 80.049301 287093.0625 92.049301 1124947.25 102.033699 28221.449219 108.044296 1002716.875 110.059898 204475.203125 118.052498 48699.039062 129.044693 55248.339844 146.071198 177409.3125 147.055298 37481.351562 156.011398 128692.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013934188 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Doxycycline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 INCHIAUX=JBIWCJUYHHGXTC-AKNGSSGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934188 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934188 SCANS=407 43.017601 55692.140625 52.917702 18512.429688 52.919498 13322.349609 83.048897 56314.308594 95.085297 5378.279785 101.059502 112618.648438 107.085403 29056.589844 127.075302 13685.700195 142.122604 66124.242188 145.085907 46419.109375 154.049896 5709.649902 158.117599 11055.450195 160.133194 14340.870117 174.112595 86538.359375 410.123688 10228.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013934189 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Doxycycline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 INCHIAUX=JBIWCJUYHHGXTC-AKNGSSGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934189 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934189 SCANS=408 43.0177 95698.789062 52.9189 16197.490234 79.0541 8460.719727 83.049004 75550.960938 88.0756 18631.779297 95.085403 8353.110352 98.059799 21119.330078 98.096298 28147.029297 100.0755 7546.25 101.059601 71456.28125 107.085403 17983.150391 116.070503 15835.830078 127.075401 11278.889648 132.101898 16884.919922 142.122696 38514.859375 145.085907 14485.929688 154.049896 159225.5 156.102005 27910.210938 174.112595 203675.046875 175.115906 10974.259766 192.123306 11468.580078 410.124786 14089.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013934190 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Doxycycline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 INCHIAUX=JBIWCJUYHHGXTC-AKNGSSGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934190 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934190 SCANS=409 43.0177 116901.820312 46.064999 7676.060059 52.9174 10902.75 52.919201 14647.919922 55.054001 12073.269531 58.064899 24223.699219 59.048901 8731.870117 79.054001 13312.400391 83.048897 91470.398438 84.080498 9705.040039 86.059799 17311.080078 88.0755 78320.867188 91.054001 8769.980469 93.069702 8633.129883 98.059799 125915.757812 98.096199 56014.539062 100.075401 15977.25 101.059502 35197.148438 101.083298 7987.259766 105.069702 9330.179688 107.085297 12531.110352 114.091202 16606.650391 115.0989 8360.019531 116.070396 36827.371094 126.054901 19733.619141 132.101807 13792.259766 142.122498 24313.220703 154.049896 139108.0625 156.101807 23094.310547 174.112396 89174.203125 241.086502 14150.169922 267.066101 9721.919922 269.081696 12637.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013934191 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Doxycycline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 INCHIAUX=JBIWCJUYHHGXTC-AKNGSSGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934191 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934191 SCANS=410 41.038399 9165.360352 43.0177 98372.929688 52.918098 12815.660156 55.054001 14219.179688 58.064899 30308.230469 59.048901 13389.25 70.065002 10729.610352 73.052002 10538.120117 79.054001 11435.459961 83.048897 72895.820312 84.080498 7439.319824 86.059898 17186.769531 88.075401 94403.5 91.054001 9983.929688 93.069603 8347.5 98.059998 155616.125 98.096199 40340.71875 100.0755 12041.410156 101.059402 10096.80957 105.069702 9804.139648 114.091103 10852.580078 116.070396 20131.730469 142.122406 8900.969727 154.050003 29218.660156 174.112305 14163.660156 226.063004 8223.089844 241.0867 22656.720703 267.065704 14180.169922 269.081909 11627.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013934192 PEPMASS=445.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Doxycycline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 INCHIAUX=JBIWCJUYHHGXTC-AKNGSSGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934192 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934192 SCANS=411 42.033699 4108.620117 43.018002 19100.259766 55.054401 3187.649902 58.065102 12435.80957 70.064903 18233.509766 73.052498 4147.529785 83.0495 11316.419922 86.059898 10581.179688 88.076103 14003.179688 98.059799 119825.429688 98.096901 6001.390137 147.662292 4669.009766 147.669296 17165.169922 147.677704 19268.660156 147.696106 16103.070312 147.702499 11840.469727 147.709198 12243.860352 195.080704 10767.209961 211.075302 5306.399902 223.075607 8593.299805 226.062698 31897.279297 241.086502 10812.099609 242.057495 4657.22998 252.042007 10559.69043 267.066406 3184.060059 END IONS BEGIN IONS TITLE=CCMSLIB00013934193 PEPMASS=445.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Doxycycline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 INCHIAUX=JBIWCJUYHHGXTC-AKNGSSGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934193 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934193 SCANS=412 52.9174 8472.419922 52.918301 8405.799805 52.918999 8679.610352 52.920101 6048.939941 70.065002 17918.400391 98.059799 67266.390625 152.061707 7650.450195 165.070206 11005.049805 168.057007 21692.660156 195.080002 18176.539062 196.051804 16771.199219 224.046906 10904.389648 226.062393 50307.25 252.043304 9841.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013934194 PEPMASS=445.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Doxycycline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1 INCHIAUX=JBIWCJUYHHGXTC-AKNGSSGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934194 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934194 SCANS=413 70.064903 15732.330078 86.059898 8420.269531 98.0597 113280.601562 126.055099 5272.100098 152.061798 20469.529297 154.049606 138138.4375 165.069901 11454.589844 168.056793 27040.509766 177.069702 7500.060059 180.056305 14670.290039 195.080093 15091.860352 196.051605 17186.220703 223.075195 12620.389648 226.062393 74967.773438 241.0858 59301.359375 242.057205 10618.530273 251.070206 10426.320312 252.041794 26756.869141 254.057693 7819.310059 257.079895 10685.780273 267.065399 39658.160156 269.080811 52422.988281 278.058014 7889.27002 291.063507 7067.959961 321.076904 21277.900391 334.048615 8044.140137 337.071594 36816.070312 349.070312 5922.509766 365.064789 7574.089844 410.12381 36983.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013934195 PEPMASS=262.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumequine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O INCHI=InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) INCHIAUX=DPSPPJIUMHPXMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934195 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934195 SCANS=414 52.917198 1613.180054 52.917599 3448.47998 52.918098 9456.129883 52.9188 3059.050049 52.919498 4776.200195 52.9202 432.029999 147.703201 265.820007 154.662598 187.660004 154.677094 392.76001 244.059998 21559.330078 244.077393 52619.28125 262.071106 55374.308594 262.087708 660978.625 262.117188 199.800003 263.091187 1513.109985 END IONS BEGIN IONS TITLE=CCMSLIB00013934196 PEPMASS=262.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumequine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O INCHI=InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) INCHIAUX=DPSPPJIUMHPXMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934196 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934196 SCANS=415 52.916599 247.160004 52.917301 2487.699951 52.9179 4864.839844 52.918499 2227.449951 52.918999 1519.859985 52.919498 3696.280029 52.919998 775.039978 52.920502 115.849998 65.998497 117.040001 147.6689 516.140015 147.673798 453.980011 147.678894 475.48999 147.693298 381.820007 147.698196 266.859985 147.702301 163.169998 147.706894 671.419983 154.662903 144.089996 154.675995 174.009995 158.060196 124.620003 176.0867 128.610001 200.070404 136.039993 202.029999 4921.919922 216.028793 312.570007 216.065002 383.339996 220.040405 5356.439941 234.039307 440.48999 238.051102 1301.930054 244.059906 34499.558594 244.077103 272188.40625 244.103394 600.059998 245.080597 212.149994 262.071106 49766.539062 262.087708 383276.53125 263.091003 563.869995 266.645599 116.150002 END IONS BEGIN IONS TITLE=CCMSLIB00013934197 PEPMASS=262.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumequine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O INCHI=InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) INCHIAUX=DPSPPJIUMHPXMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934197 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934197 SCANS=416 52.9174 192.300003 52.917999 12366.0 52.918598 248.699997 52.919399 6231.490234 52.919899 139.139999 118.065102 2071.550049 130.065201 2404.310059 132.080597 144.339996 142.065308 526.549988 146.040405 616.340027 146.060196 1361.189941 147.669495 3481.370117 147.677902 2626.709961 147.697006 4181.129883 147.706406 2766.449951 147.714203 230.429993 148.039398 3625.550049 148.055496 1567.380005 154.662994 134.25 154.676804 194.100006 158.024094 385.609985 158.060196 5421.859863 160.039398 3033.5 161.063904 195.0 170.060593 381.140015 172.039307 2279.300049 173.047195 985.039978 174.035095 10580.320312 176.070999 820.109985 176.087097 5926.75 186.054993 705.210022 187.026596 186.190002 187.062897 192.119995 188.0345 1790.51001 188.070908 1333.040039 200.070801 1521.22998 200.086899 1481.25 201.042206 610.5 201.059692 224.0 202.029999 144399.375 202.048294 133.860001 215.021805 1289.579956 216.029602 4665.129883 216.065903 3912.540039 216.081894 1282.910034 220.016998 308.700012 220.040604 143895.328125 220.061996 275.559998 221.047104 193.419998 229.037201 303.339996 233.032303 223.039993 234.040802 7068.379883 238.051193 53400.058594 244.060104 1154.810059 244.075806 231925.796875 244.083496 203.119995 252.065704 252.059998 262.071899 1335.859985 262.086487 265732.25 262.119293 805.130005 END IONS BEGIN IONS TITLE=CCMSLIB00013934198 PEPMASS=262.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumequine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O INCHI=InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) INCHIAUX=DPSPPJIUMHPXMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934198 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934198 SCANS=417 52.917999 8635.280273 52.919399 4681.629883 118.065102 9836.139648 126.033798 7702.919922 130.065094 21095.189453 146.039993 56931.738281 146.060104 4536.580078 147.047897 4849.189941 147.696106 4188.120117 148.039307 14039.44043 148.055603 7145.189941 154.039902 20450.960938 158.023804 7823.189941 158.060104 18361.210938 160.039398 37548.820312 172.039398 15187.339844 173.047195 10523.839844 174.035004 160825.0625 176.087097 8290.360352 188.034393 8626.490234 202.029999 339424.875 215.021698 6013.359863 216.029297 7415.060059 220.040497 329140.09375 234.039993 11541.570312 238.051193 121997.960938 244.060501 6091.910156 244.076996 53566.738281 262.071106 5624.0 262.087708 53017.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013934199 PEPMASS=262.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumequine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O INCHI=InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) INCHIAUX=DPSPPJIUMHPXMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934199 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934199 SCANS=418 53.002102 25673.939453 109.044701 9281.150391 116.0494 26594.029297 119.029099 14111.540039 126.033798 124424.976562 130.065002 14507.080078 133.028305 6907.370117 144.044403 68836.71875 146.039993 291372.65625 147.035202 19658.740234 147.047897 32775.75 147.677505 7215.189941 147.695602 9007.929688 148.055695 8233.929688 154.039902 202540.171875 160.039307 26109.939453 164.050598 22383.099609 172.039307 11260.669922 172.055695 7027.959961 174.035004 387718.40625 192.045593 11476.509766 202.029999 202898.921875 220.040604 196628.203125 238.051193 71084.882812 END IONS BEGIN IONS TITLE=CCMSLIB00013934200 PEPMASS=262.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumequine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O INCHI=InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) INCHIAUX=DPSPPJIUMHPXMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934200 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934200 SCANS=419 53.001999 82543.976562 75.022797 72204.898438 77.001999 29643.960938 89.038399 63258.261719 99.022797 114451.710938 100.017998 106312.023438 109.044701 40807.621094 113.039597 17972.25 116.0494 69376.03125 119.028999 87014.210938 120.036903 35458.941406 126.033699 460195.90625 133.044693 17986.759766 144.044403 206137.375 146.039993 451840.9375 147.035202 87658.8125 147.047897 52421.230469 154.039902 516062.03125 164.050598 32185.550781 172.055695 23835.939453 174.035004 312926.0 202.029999 63421.101562 220.040604 59074.941406 238.0513 17642.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013934201 PEPMASS=262.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flumequine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O INCHI=InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) INCHIAUX=DPSPPJIUMHPXMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934201 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934201 SCANS=420 51.0228 29043.689453 53.002102 58497.0 75.022797 114669.132812 77.002098 24448.019531 89.038498 32653.609375 98.014999 76451.390625 99.022797 255363.546875 100.017998 203223.9375 116.0494 22187.25 119.029099 35798.558594 120.036903 24465.849609 126.033798 162534.203125 144.044403 77376.40625 146.039993 241657.5625 147.035202 35197.898438 147.047897 26863.580078 154.039902 212448.84375 164.050598 19367.810547 174.035004 291563.25 202.029999 189219.734375 220.040497 373670.90625 238.051102 247580.984375 244.076996 103334.960938 262.087585 336190.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013934202 PEPMASS=494.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiamulin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSCCN(CC)CC INCHI=InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=UURAUHCOJAIIRQ-QGLSALSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934202 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934202 SCANS=421 52.9175 35396.570312 52.9202 23948.640625 74.0961 10775.610352 119.015999 44454.179688 163.111893 36413.429688 192.105301 5957738.0 193.108398 138862.5625 245.190704 71083.789062 257.226501 11202.570312 267.211304 26550.550781 285.221802 76548.382812 303.2323 41568.25 494.331299 238180.640625 495.332794 21250.279297 END IONS BEGIN IONS TITLE=CCMSLIB00013934203 PEPMASS=494.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiamulin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSCCN(CC)CC INCHI=InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=UURAUHCOJAIIRQ-QGLSALSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934203 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934203 SCANS=422 73.010597 33301.140625 74.096298 133348.5625 81.069702 87457.5 83.085403 11680.080078 93.069702 18046.080078 95.085403 89595.5 97.101097 20672.009766 99.043999 35710.660156 100.112 22808.189453 101.005402 22071.970703 105.069801 22396.310547 107.085403 44189.789062 109.101097 59211.890625 119.016098 458206.3125 119.085503 58219.96875 121.101097 55344.390625 123.080498 14094.990234 123.116798 29840.099609 125.0961 15017.400391 131.085495 13940.759766 133.101196 75488.460938 135.080505 17122.259766 135.116806 34037.398438 137.132507 13233.910156 145.101196 34901.988281 147.116806 67706.257812 149.0961 52216.640625 149.132507 34994.519531 157.101196 17267.900391 159.116898 46760.058594 161.095993 17218.890625 161.132507 39360.539062 163.111694 209827.625 163.148102 28369.099609 165.127502 19156.339844 169.101196 12178.349609 171.116898 25410.800781 173.132507 47291.089844 175.111801 43980.871094 175.148193 46793.488281 177.127396 72696.4375 183.116898 13668.769531 185.132507 26353.199219 187.148193 37820.160156 189.127594 24101.140625 189.164001 12486.570312 191.143295 19342.449219 192.105392 4811258.5 193.108307 124610.789062 197.132507 20850.679688 199.148102 17107.769531 201.163696 27085.400391 203.143097 35555.628906 211.148102 28444.509766 215.142899 21118.859375 215.179794 21621.730469 217.158905 17388.509766 221.153702 31924.960938 227.179398 36035.128906 229.1586 16905.550781 229.195297 29048.980469 245.190201 76727.9375 257.226501 26868.369141 267.21109 46702.890625 285.221588 59372.621094 303.2323 16624.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013934204 PEPMASS=494.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiamulin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSCCN(CC)CC INCHI=InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=UURAUHCOJAIIRQ-QGLSALSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934204 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934204 SCANS=423 73.010399 222317.453125 74.096199 421847.8125 81.069603 220073.125 93.069702 81476.640625 95.085297 164536.09375 100.1119 87420.679688 101.005302 136454.734375 105.069702 89092.960938 107.085297 141931.28125 109.100998 111852.6875 119.015999 2086524.625 119.085403 169906.0625 121.100998 134722.296875 131.085403 51967.851562 133.100998 172478.25 135.116699 65993.242188 145.101105 91721.96875 147.116699 124940.921875 149.095901 122122.726562 159.116806 101990.640625 161.132294 75526.359375 163.111603 319193.5625 171.116699 59794.910156 173.132294 83107.6875 175.111603 68862.1875 175.147995 70032.21875 177.127304 91906.679688 187.148102 52901.789062 192.105194 1911285.875 END IONS BEGIN IONS TITLE=CCMSLIB00013934205 PEPMASS=494.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiamulin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSCCN(CC)CC INCHI=InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=UURAUHCOJAIIRQ-QGLSALSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934205 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934205 SCANS=424 43.0177 128226.210938 44.979198 206961.703125 55.054001 105495.890625 73.010399 725562.9375 74.096199 475951.28125 79.054001 142065.515625 81.069702 411682.78125 91.0541 92663.9375 93.069702 234463.03125 95.085297 266032.1875 100.1119 164263.40625 101.005402 294494.1875 105.069702 251208.609375 107.085403 294041.3125 109.100998 151172.25 119.015999 3160657.75 119.085403 387598.15625 121.100998 269742.125 131.085403 131626.40625 133.101105 309090.5 145.101105 180929.765625 147.116699 164278.640625 149.095993 164384.421875 157.101105 93910.359375 159.116806 155912.109375 163.111694 303255.0 173.132401 97607.828125 192.105301 440130.625 END IONS BEGIN IONS TITLE=CCMSLIB00013934206 PEPMASS=494.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiamulin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSCCN(CC)CC INCHI=InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=UURAUHCOJAIIRQ-QGLSALSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934206 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934206 SCANS=425 43.0177 208034.6875 44.979198 493170.0625 45.033401 106271.367188 55.0541 178386.953125 67.0541 186210.0625 69.069702 95535.382812 73.010498 1337043.875 74.096298 375117.375 79.0541 318031.53125 81.069702 519417.375 91.0541 280106.0625 93.069801 428466.59375 95.085403 299965.0625 100.112 168560.53125 101.005501 296474.78125 105.069801 510396.28125 107.085503 397947.15625 109.064796 112629.34375 109.101097 134278.171875 117.069901 113358.070312 119.016098 2197892.0 119.085602 592289.1875 121.101196 319605.34375 131.085602 223697.015625 133.101196 359294.15625 143.085602 110320.257812 145.101303 231855.203125 147.116898 134693.375 149.096298 146627.515625 157.101303 106422.5 159.117004 137110.328125 163.111893 172816.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013934207 PEPMASS=494.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiamulin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSCCN(CC)CC INCHI=InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=UURAUHCOJAIIRQ-QGLSALSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934207 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934207 SCANS=426 43.0177 242787.921875 44.979198 819044.875 45.033298 159462.84375 55.054001 255819.09375 67.054001 277874.28125 73.010399 1626076.375 74.096199 285948.78125 79.054001 537842.1875 81.069702 545984.375 91.0541 582247.5625 93.069702 563730.375 95.049004 123220.851562 95.085403 263624.15625 100.1119 126220.390625 101.005402 167890.96875 105.069702 757631.4375 107.085403 394786.0625 109.064697 125861.34375 117.069801 182081.328125 119.015999 980746.375 119.085403 658947.5 121.101097 271497.03125 129.069794 123978.21875 131.085495 254145.34375 133.101105 332436.40625 143.085495 131267.125 145.101196 188447.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013934208 PEPMASS=494.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tiamulin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C(=O)CC[C@]11CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CSCCN(CC)CC INCHI=InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 INCHIAUX=UURAUHCOJAIIRQ-QGLSALSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934208 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934208 SCANS=427 67.054001 149030.671875 73.010498 903463.9375 74.096199 506718.71875 79.054001 317350.84375 81.069702 492327.53125 91.0541 384693.0625 93.069702 374327.625 95.085297 303625.9375 100.1119 161129.4375 101.005402 235332.984375 105.069702 523905.75 107.085403 367354.40625 109.100998 180582.65625 119.015999 3162995.0 119.085403 577843.75 121.100998 315024.375 131.085403 216597.0625 133.101105 419087.40625 145.101105 266883.6875 147.116806 227146.640625 149.095993 232983.90625 159.116806 228784.40625 163.111694 525826.25 173.132401 155289.484375 177.127396 172345.984375 192.105301 4292758.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934209 PEPMASS=214.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salicylanilide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) INCHIAUX=WKEDVNSFRWHDNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934209 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934209 SCANS=428 94.064903 858691.3125 95.048897 24670.509766 120.044296 25915.460938 121.028198 1342810.5 122.031502 7685.359863 214.086395 2542064.75 215.089706 30321.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013934210 PEPMASS=214.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salicylanilide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) INCHIAUX=WKEDVNSFRWHDNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934210 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934210 SCANS=429 52.917 3499.860107 52.917801 1868.170044 52.918598 5645.359863 52.9193 5234.359863 65.038399 10676.349609 77.0383 12485.480469 92.049301 11615.80957 93.033302 13413.080078 93.057297 1756.780029 94.064903 2237900.0 94.291496 1782.930054 95.048897 45425.421875 95.068199 11991.089844 111.0438 3830.939941 120.044296 37622.679688 120.698997 2595.060059 121.028198 2943504.25 121.358803 3055.550049 122.031502 19256.710938 139.039001 1581.22998 154.032394 3590.800049 196.075806 8428.94043 214.086395 195757.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013934211 PEPMASS=214.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salicylanilide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) INCHIAUX=WKEDVNSFRWHDNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934211 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934211 SCANS=430 52.9174 3028.169922 52.918098 6524.339844 52.918999 5419.52002 65.038498 123527.648438 77.038399 59067.550781 92.0494 18787.570312 93.033401 102865.273438 93.057198 7566.359863 94.065002 1895853.0 95.049004 97091.148438 95.068298 10407.200195 105.044701 11903.480469 111.043999 52646.480469 120.044502 11240.769531 120.699097 2576.840088 121.028397 3057428.75 121.038803 100454.742188 121.359497 2596.23999 122.0317 20366.650391 147.673904 2984.77002 147.696899 3392.800049 147.705399 2961.149902 196.076294 3498.810059 214.086899 3746.199951 END IONS BEGIN IONS TITLE=CCMSLIB00013934212 PEPMASS=214.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salicylanilide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) INCHIAUX=WKEDVNSFRWHDNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934212 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934212 SCANS=431 51.0229 8656.139648 52.9175 6332.950195 52.918301 7540.299805 52.919399 4199.419922 65.038399 738745.9375 66.041901 2457.459961 67.0541 6972.209961 77.038399 221881.40625 92.0494 18355.289062 93.033401 332405.375 93.057198 28147.310547 94.065002 1537532.5 95.049004 304196.78125 95.055603 2792.530029 95.068298 8519.860352 105.044601 51477.441406 111.043999 213572.09375 121.028397 2369490.5 121.0392 337965.375 121.3582 1901.189941 122.031799 14558.589844 147.666306 2597.649902 147.6763 2538.399902 147.697205 2398.120117 147.707306 2337.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013934213 PEPMASS=214.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salicylanilide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) INCHIAUX=WKEDVNSFRWHDNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934213 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934213 SCANS=432 51.0228 42173.0 65.038399 1704310.375 77.038399 465895.75 93.033401 353181.71875 93.057198 55125.628906 94.065002 904005.9375 95.049004 593344.9375 105.044601 106354.257812 111.043999 273745.65625 121.028397 1103572.625 121.039398 327733.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013934214 PEPMASS=214.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Salicylanilide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) INCHIAUX=WKEDVNSFRWHDNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934214 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934214 SCANS=433 51.022701 226724.953125 65.0383 3748229.25 67.054001 42520.621094 77.0383 1077356.625 93.033302 348168.34375 93.057098 143208.234375 94.064903 703023.6875 95.048897 1258880.25 105.044502 228478.546875 111.0439 305796.0625 121.028297 636121.0 121.039398 305054.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013934215 PEPMASS=214.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Salicylanilide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) INCHIAUX=WKEDVNSFRWHDNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934215 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934215 SCANS=434 50.014999 45156.5 51.0228 342042.53125 53.002102 32187.25 65.038498 1910831.75 67.0541 20359.839844 77.038399 539075.875 92.0494 26626.269531 93.033401 341965.5 93.057297 83939.851562 94.065002 1826774.125 95.049103 772085.0 105.044701 136890.40625 111.043999 277773.53125 121.028503 2829313.75 121.039299 361411.125 END IONS BEGIN IONS TITLE=CCMSLIB00013934216 PEPMASS=470.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicloxacillin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=YFAGHNZHGGCZAX-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934216 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934216 SCANS=435 52.917301 13302.179688 52.919102 15051.719727 52.920101 5498.419922 114.037201 15362.719727 160.042694 768011.125 161.045807 9704.179688 211.966507 8822.209961 253.977005 4171.319824 310.998993 108726.609375 312.002106 2414.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013934217 PEPMASS=470.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicloxacillin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=YFAGHNZHGGCZAX-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934217 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934217 SCANS=436 52.917301 9066.280273 52.9188 12512.700195 52.919998 4478.799805 72.044197 5231.580078 87.026001 2935.199951 100.039101 7635.870117 114.028503 3903.610107 114.037102 98300.632812 154.677704 3173.629883 160.042694 596968.5 161.0457 6874.52002 195.972305 3313.060059 197.987305 19598.550781 211.966797 64891.851562 239.998398 43432.988281 253.977493 6753.240234 255.993607 6517.319824 267.009796 3417.610107 310.999695 49511.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013934218 PEPMASS=470.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicloxacillin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=YFAGHNZHGGCZAX-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934218 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934218 SCANS=437 43.017799 8139.950195 52.917702 10485.969727 52.919201 14874.040039 87.026199 13705.179688 100.039398 3563.949951 114.037201 340880.875 142.032196 12429.44043 147.669693 4031.820068 147.677704 3004.100098 147.699997 4192.259766 147.709396 2979.310059 160.042801 313740.21875 161.046402 3578.649902 195.971695 21125.710938 197.987396 107548.703125 211.966705 106967.203125 213.9823 6863.259766 224.997604 2874.879883 239.998093 35301.289062 255.993393 14934.240234 311.000092 2971.320068 END IONS BEGIN IONS TITLE=CCMSLIB00013934219 PEPMASS=470.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicloxacillin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=YFAGHNZHGGCZAX-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934219 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934219 SCANS=438 43.0177 19964.0 52.9184 15647.759766 70.064903 14273.160156 87.0261 58012.960938 114.037102 610866.125 142.032104 17820.289062 147.694595 6724.970215 160.042603 129706.179688 171.971695 6863.910156 183.971405 31120.730469 185.987198 8554.269531 195.971603 40383.070312 197.987198 145544.015625 209.987503 12060.969727 211.9664 119623.03125 213.9823 20902.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013934220 PEPMASS=470.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicloxacillin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=YFAGHNZHGGCZAX-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934220 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934220 SCANS=439 43.0177 41232.578125 70.065002 39200.699219 87.026199 167349.546875 114.037201 784981.1875 156.9608 36511.378906 160.042999 38363.019531 171.971802 26552.009766 172.966904 29543.419922 183.971802 120652.109375 195.971893 57818.25 197.987503 125957.390625 211.966797 82987.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013934221 PEPMASS=470.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicloxacillin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=YFAGHNZHGGCZAX-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934221 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934221 SCANS=440 43.017799 38914.109375 44.979301 22276.060547 53.038502 40008.378906 58.994999 15232.25 70.065102 60029.011719 87.026299 193406.90625 108.9842 25272.519531 114.037399 443126.96875 147.995407 17560.710938 149.002899 17643.189453 156.961105 105997.25 171.971893 29902.939453 172.9673 53629.21875 183.972 108042.328125 185.987595 19616.460938 195.972107 35489.960938 197.987793 40826.109375 211.967194 27691.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013934222 PEPMASS=470.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dicloxacillin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=YFAGHNZHGGCZAX-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934222 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934222 SCANS=441 70.065002 37063.519531 87.0261 131541.46875 108.983803 27481.820312 114.037102 688225.1875 142.032196 22596.240234 156.960495 101100.96875 160.042496 480546.125 172.966705 50948.46875 183.971497 100737.148438 195.971603 83562.898438 197.987198 269310.09375 209.986893 24332.5 211.9664 301354.0625 213.981995 37501.039062 239.997803 116195.132812 255.992706 59359.828125 310.998688 83173.882812 END IONS BEGIN IONS TITLE=CCMSLIB00013934223 PEPMASS=300.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC(SC3=CC=CC=C3)=CC=C2N1 INCHI=InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=HDDSHPAODJUKPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934223 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934223 SCANS=442 52.917599 8401.320312 52.918999 15582.370117 154.676193 1702.72998 263.295502 906.809998 268.054108 265229.375 300.080292 887432.875 301.083099 10452.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013934224 PEPMASS=300.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC(SC3=CC=CC=C3)=CC=C2N1 INCHI=InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=HDDSHPAODJUKPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934224 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934224 SCANS=443 52.916599 1116.719971 52.917099 1021.0 52.917599 1149.089966 52.918301 4560.720215 52.918999 5449.109863 52.919498 2637.370117 109.010696 3366.389893 154.662704 1386.060059 154.676804 964.960022 159.042801 65776.578125 190.007202 12507.139648 191.069107 3066.080078 226.008698 7978.359863 258.035797 1266.76001 268.054413 1183122.125 269.057007 10670.669922 300.080688 106082.289062 300.117798 2240.340088 END IONS BEGIN IONS TITLE=CCMSLIB00013934225 PEPMASS=300.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC(SC3=CC=CC=C3)=CC=C2N1 INCHI=InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=HDDSHPAODJUKPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934225 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934225 SCANS=444 52.917 2309.530029 52.917801 9701.19043 52.918999 8249.530273 52.919899 3589.459961 109.010597 85807.5 119.060204 2093.040039 122.005898 6283.52002 131.047897 10757.870117 147.079102 1677.150024 147.6707 860.869995 147.680206 1172.219971 147.701096 1030.23999 154.6763 1077.72998 158.035095 2594.929932 159.042694 1037332.5 159.056503 858.940002 160.046707 7312.220215 161.048294 5537.930176 190.007004 146896.421875 190.026901 1821.599976 191.014694 8054.47998 191.069107 4303.310059 198.037094 4257.569824 224.013794 1111.550049 225.014603 882.409973 226.009506 28172.519531 226.055893 4455.600098 240.058899 4910.209961 268.054108 817633.75 269.056793 7899.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013934226 PEPMASS=300.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC(SC3=CC=CC=C3)=CC=C2N1 INCHI=InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=HDDSHPAODJUKPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934226 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934226 SCANS=445 52.917099 5177.910156 52.917702 7513.470215 52.919498 6804.950195 65.038498 5606.830078 103.041702 22938.5 104.037003 19315.669922 109.010696 208167.765625 119.060204 4764.819824 122.005997 63737.261719 130.0401 4724.709961 131.047897 209785.375 146.071396 5365.919922 147.078903 4652.120117 158.035202 12643.269531 159.042801 2252220.75 160.046402 26429.580078 161.048401 14290.849609 171.026398 10879.30957 190.007095 198783.453125 191.014893 41612.011719 198.037201 16047.25 199.044296 6572.02002 225.048401 8748.780273 226.009705 11252.650391 226.056107 9785.169922 240.059296 8711.599609 268.054199 162115.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013934227 PEPMASS=300.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC(SC3=CC=CC=C3)=CC=C2N1 INCHI=InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=HDDSHPAODJUKPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934227 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934227 SCANS=446 65.038399 26198.589844 77.025803 41315.578125 79.041397 11683.849609 103.041496 95402.859375 104.036797 198860.1875 109.010498 214157.625 122.005798 147796.15625 130.039993 15486.480469 131.047806 831641.75 147.669495 12807.580078 147.678604 15381.419922 147.701996 15337.719727 158.035004 14297.05957 159.042801 1786363.875 160.046494 14437.950195 163.019897 18367.279297 171.026398 33915.230469 190.007202 88792.09375 191.014999 65396.890625 198.037506 14821.30957 225.048492 19588.839844 268.054199 11656.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013934228 PEPMASS=300.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbendazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC(SC3=CC=CC=C3)=CC=C2N1 INCHI=InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=HDDSHPAODJUKPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934228 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934228 SCANS=447 65.038399 103647.90625 77.025803 408173.0625 79.041397 88270.65625 95.0364 43531.71875 103.041496 262305.03125 104.036797 1226847.125 105.044601 67948.296875 109.010498 267368.0625 116.036797 43186.21875 119.047699 39497.640625 122.005798 305513.71875 130.039902 75938.929688 131.047806 2087937.125 136.009003 57221.058594 159.042801 1568797.5 163.019897 55523.0 171.026398 111963.0625 190.007202 47769.628906 191.014999 77486.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013934229 PEPMASS=300.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenbendazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC(SC3=CC=CC=C3)=CC=C2N1 INCHI=InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=HDDSHPAODJUKPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934229 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934229 SCANS=448 76.018097 69308.273438 77.025902 511344.5625 103.041603 89197.96875 104.036903 606721.25 109.010597 243896.15625 122.005898 168691.03125 131.047806 835823.0 159.042694 2629465.0 171.026306 93610.859375 190.007095 292202.78125 191.014893 90651.109375 268.054108 1262060.375 END IONS BEGIN IONS TITLE=CCMSLIB00013934230 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclofenac_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934230 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934230 SCANS=449 52.917301 9609.049805 52.918499 9276.160156 52.919701 10034.620117 242.036804 53762.878906 243.044693 260656.734375 278.013489 448291.09375 296.024292 24465.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013934231 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclofenac_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934231 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934231 SCANS=450 52.917702 9949.830078 52.919498 6399.310059 242.036804 81490.179688 243.044693 463441.21875 244.046799 2286.73999 278.013489 236918.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013934232 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclofenac_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934232 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934232 SCANS=451 208.075302 19064.900391 214.041702 16526.359375 242.036896 92282.367188 243.044601 652728.4375 278.013489 61639.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013934233 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclofenac_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934233 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934233 SCANS=452 52.9175 4273.169922 52.918098 3042.840088 52.918701 3201.790039 52.919701 7548.850098 147.670898 4025.02002 147.680603 4428.029785 147.701706 3835.889893 151.054001 2973.149902 152.061996 7191.660156 169.064697 5268.549805 178.065201 56213.238281 179.072906 93935.992188 180.080704 225779.3125 206.060699 9946.740234 207.067902 54130.710938 208.075607 184035.375 213.033798 25077.830078 214.041901 104672.546875 215.0495 58002.320312 241.029907 2934.48999 242.036896 161590.296875 242.064102 5614.399902 243.044693 566516.5 278.012909 5783.890137 END IONS BEGIN IONS TITLE=CCMSLIB00013934234 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclofenac_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934234 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934234 SCANS=453 151.054398 15773.25 152.061996 66106.226562 153.057205 15884.490234 153.069901 12021.580078 169.064407 19889.710938 177.057404 15184.070312 178.065094 238818.40625 179.072998 212122.328125 180.080795 558242.25 206.060104 18196.470703 207.067993 60232.109375 208.075699 215967.1875 213.034195 45265.429688 214.042007 172044.3125 215.0495 41518.011719 242.036804 149011.96875 243.044693 134069.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013934235 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclofenac_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934235 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934235 SCANS=454 52.918301 17793.380859 77.038498 16970.640625 95.049103 14136.509766 151.054199 47352.488281 152.061905 152065.921875 153.057098 34271.390625 153.070007 35299.160156 169.064804 70482.90625 177.057297 39156.058594 178.065201 372409.21875 179.072998 303130.21875 180.080795 492999.71875 196.075302 12314.990234 206.060303 16620.410156 207.068298 37420.238281 208.075806 81680.46875 213.033997 54421.269531 214.042007 136254.46875 242.036804 58574.410156 243.044693 11594.19043 END IONS BEGIN IONS TITLE=CCMSLIB00013934236 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diclofenac_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934236 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934236 SCANS=455 150.046402 42699.601562 151.054001 90783.210938 152.061905 148378.34375 153.057205 29405.349609 169.064697 64362.789062 177.057297 68048.140625 178.065002 287162.5 179.072998 193512.765625 180.080704 297234.9375 207.067703 46020.949219 208.0755 141176.015625 213.033905 37141.898438 214.041794 130503.546875 215.0495 26545.179688 242.036804 202140.703125 243.044601 719219.5 278.013611 59838.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013934237 PEPMASS=240.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazol amino sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2 INCHI=InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13) INCHIAUX=WTPBIYSMFKUQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934237 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934237 SCANS=456 52.916801 909.859985 52.9174 3978.120117 52.917801 3110.320068 52.918301 4730.319824 52.918999 6942.629883 52.9198 2952.959961 133.063599 58687.351562 133.072998 1523.099976 198.033005 162117.6875 240.020599 61646.480469 240.080093 2091625.375 241.083298 3923.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013934238 PEPMASS=240.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazol amino sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2 INCHI=InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13) INCHIAUX=WTPBIYSMFKUQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934238 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934238 SCANS=457 52.9165 1393.790039 52.917599 951.48999 52.918701 2370.409912 52.919399 1280.01001 133.0634 1169656.875 134.070999 36464.960938 149.058105 4670.600098 181.029999 11042.259766 182.037903 3164.179932 198.033096 1033144.5625 240.052002 853.830017 240.080093 618087.8125 240.102997 4110.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013934239 PEPMASS=240.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazol amino sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2 INCHI=InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13) INCHIAUX=WTPBIYSMFKUQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934239 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934239 SCANS=458 52.917999 8500.419922 52.919201 10310.459961 106.052299 17973.419922 133.063293 3389886.75 134.070908 61100.609375 149.058395 13376.900391 165.053101 8563.240234 181.030304 22984.289062 198.033203 406335.1875 240.080505 34688.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013934240 PEPMASS=240.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazol amino sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2 INCHI=InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13) INCHIAUX=WTPBIYSMFKUQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934240 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934240 SCANS=459 52.917301 3752.639893 52.918499 10135.660156 52.9193 6481.640137 79.041397 35394.390625 91.041496 8377.980469 92.0495 3455.350098 105.044502 65054.25 106.052299 211795.703125 132.055405 15205.740234 133.063293 3682300.75 134.070908 43381.761719 149.058105 6475.25 165.053101 9934.799805 181.030396 12699.0 198.033096 31832.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013934241 PEPMASS=240.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazol amino sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2 INCHI=InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13) INCHIAUX=WTPBIYSMFKUQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934241 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934241 SCANS=460 43.029099 3598.919922 52.030602 8986.5 52.917099 5418.870117 52.917999 6873.290039 52.918999 6985.779785 52.9198 4034.409912 78.0336 12108.299805 79.036903 2804.350098 79.041397 165905.546875 80.049301 17951.490234 91.041496 38239.898438 92.049202 11739.55957 93.057098 10354.169922 97.052101 20047.970703 105.037201 5701.140137 105.044601 315983.8125 106.052399 616950.6875 107.060303 5096.549805 116.036697 16824.449219 132.055603 49477.558594 133.0634 2594470.75 134.070999 19489.710938 165.053101 3321.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013934242 PEPMASS=240.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazol amino sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2 INCHI=InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13) INCHIAUX=WTPBIYSMFKUQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934242 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934242 SCANS=461 43.028999 9614.259766 51.0228 5904.430176 52.030602 48588.96875 52.918201 9307.25 52.919102 6520.040039 63.0228 5707.069824 64.030701 10840.179688 65.038399 9009.780273 78.033699 51721.03125 79.041496 374505.1875 80.049301 37803.359375 91.041496 73938.898438 92.0494 14100.459961 93.057098 17720.359375 96.044296 6471.109863 97.052002 41515.460938 105.044601 664865.1875 106.052399 772717.5 107.060204 11651.129883 116.036797 27967.480469 132.055603 72341.210938 133.0634 1224540.25 134.071198 5917.100098 END IONS BEGIN IONS TITLE=CCMSLIB00013934243 PEPMASS=240.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Albendazol amino sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2 INCHI=InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13) INCHIAUX=WTPBIYSMFKUQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934243 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934243 SCANS=462 43.0289 24065.380859 50.0149 12981.740234 51.022701 40812.949219 52.018002 22161.349609 52.030602 85143.421875 52.9179 14680.009766 63.022701 31032.089844 64.030602 14934.25 65.025803 9638.5 65.038399 10248.80957 78.0336 89313.09375 79.041397 209548.953125 80.049202 30962.570312 91.041397 35192.621094 92.049301 8204.669922 93.057098 8314.139648 96.044296 10550.330078 97.052101 15336.410156 105.044502 376450.71875 106.052399 326361.09375 116.036697 9052.620117 132.055603 34336.949219 133.063293 2055586.5 134.070908 26591.900391 198.033203 73662.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013934244 PEPMASS=271.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethizole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 INCHI=InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) INCHIAUX=VACCAVUAMIDAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934244 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934244 SCANS=463 52.917099 3357.75 52.9179 4764.160156 52.918499 10416.719727 52.919498 5306.669922 65.038696 1502.209961 92.049301 129609.46875 108.044197 257609.265625 110.059898 23353.230469 116.027496 28577.380859 156.011307 1638189.25 158.006897 2644.909912 159.010696 3466.060059 177.973694 1704.839966 271.032196 189025.0625 271.072693 4188.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013934245 PEPMASS=271.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethizole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 INCHI=InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) INCHIAUX=VACCAVUAMIDAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934245 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934245 SCANS=464 52.919102 2880.050049 65.0383 32986.339844 80.049599 1746.300049 92.049202 736715.8125 93.052696 1478.349976 108.044197 853969.125 109.047798 5134.779785 110.059799 54161.210938 113.0709 3294.419922 116.027496 64254.988281 120.055603 6341.529785 156.011307 857832.5625 159.010193 2153.310059 177.974197 2664.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934246 PEPMASS=271.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethizole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 INCHI=InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) INCHIAUX=VACCAVUAMIDAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934246 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934246 SCANS=465 52.916901 4367.160156 52.9179 5323.859863 52.919102 14454.799805 65.038399 153559.328125 80.0494 21085.539062 92.0494 1169076.5 93.052696 9550.009766 108.044403 974410.625 109.047798 6613.140137 110.059998 146507.140625 113.070801 1870.780029 116.027702 62108.578125 120.055603 11435.459961 156.011505 111849.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013934247 PEPMASS=271.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethizole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 INCHI=InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) INCHIAUX=VACCAVUAMIDAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934247 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934247 SCANS=466 52.917 5562.140137 52.918301 11684.700195 52.919498 7942.350098 65.0383 458043.3125 65.042297 2315.679932 66.041603 1423.359985 75.0009 11703.730469 80.049202 95173.257812 92.049202 960959.4375 93.052696 5506.120117 108.044098 695104.125 109.047401 3070.199951 110.052498 2649.310059 110.059799 149640.171875 116.027397 38656.589844 156.011002 2334.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013934248 PEPMASS=271.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethizole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 INCHI=InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) INCHIAUX=VACCAVUAMIDAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934248 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934248 SCANS=467 52.9175 10247.669922 52.918999 10796.379883 65.038399 772288.25 75.000999 17789.929688 80.049301 212463.90625 92.049301 526307.5 108.044296 392725.0625 110.059898 76282.828125 116.027496 17226.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934249 PEPMASS=271.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethizole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 INCHI=InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) INCHIAUX=VACCAVUAMIDAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934249 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934249 SCANS=468 52.918201 12034.009766 53.038502 24929.970703 65.038399 863104.1875 75.001099 14793.049805 80.049301 274853.28125 92.0494 209685.625 108.044296 169054.375 110.059898 28662.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013934250 PEPMASS=271.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfamethizole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 INCHI=InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) INCHIAUX=VACCAVUAMIDAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934250 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934250 SCANS=469 53.038399 27575.419922 65.0383 502651.1875 80.049202 164509.796875 92.049202 541789.125 108.044197 428626.71875 110.059799 110883.921875 116.027496 26481.400391 156.0112 27025.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013934251 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetracycline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934251 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934251 SCANS=470 43.017601 13781.240234 52.9175 12864.580078 52.919102 18526.380859 55.054001 666.460022 73.064598 727.109985 79.054001 1259.150024 81.069702 427.209991 83.048897 17690.980469 85.064499 437.359985 93.069603 1061.329956 95.085297 1388.060059 97.064499 597.469971 98.096199 1481.170044 99.0802 331.299988 100.0755 315.390015 101.059502 35657.449219 102.062798 960.049988 105.069603 413.089996 107.085297 9000.629883 108.088402 267.790009 115.038803 420.850006 121.100899 659.849976 127.075203 4381.109863 132.101898 1062.540039 137.095795 774.47998 142.122498 22237.429688 143.126007 959.98999 145.0858 15230.990234 146.089203 666.150024 154.049896 598.799988 154.662292 2073.939941 154.677307 2501.199951 156.101898 1402.630005 158.117493 3316.459961 160.133102 5303.040039 174.112396 28140.609375 175.115494 1414.5 185.132904 333.690002 192.123001 1258.219971 197.132599 424.23999 211.147797 384.179993 243.1745 542.919983 261.657104 530.429993 281.151093 314.559998 299.164307 502.950012 318.195099 338.209991 331.190704 340.160004 333.696411 1542.0 334.196899 482.230011 336.202698 1483.530029 410.124298 2193.47998 427.150391 864.52002 428.134003 3450.51001 445.167511 1150.939941 END IONS BEGIN IONS TITLE=CCMSLIB00013934252 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetracycline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934252 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934252 SCANS=471 43.017601 27919.460938 43.019798 374.709991 44.021099 283.470001 44.0494 353.779999 46.064899 361.459991 52.917801 13571.179688 52.919701 6474.560059 55.054001 1551.22998 57.033298 281.140015 58.064899 791.97998 59.048901 673.640015 67.054001 425.380005 69.069702 331.5 73.064598 839.669983 79.054001 2391.280029 81.069702 1190.410034 83.048897 22335.369141 84.0522 521.97998 84.080498 1463.040039 85.028099 492.890015 85.064499 613.169983 86.059799 846.880005 87.0438 279.070007 88.075401 5173.390137 91.0541 633.650024 93.069603 2058.26001 95.085297 2124.080078 97.064598 1222.160034 98.059799 3630.379883 98.096199 7934.649902 99.0802 888.549988 100.075401 2241.459961 101.0233 297.799988 101.059502 21366.339844 101.083397 986.169983 102.062897 512.799988 105.069702 1576.77002 107.085297 5333.709961 109.064903 567.75 114.091202 1612.73999 115.038902 567.559998 115.098999 712.039978 116.070396 4144.700195 119.085701 422.720001 121.100998 471.589996 126.054901 944.0 126.091301 368.350006 127.075203 3064.850098 128.106903 376.920013 130.086304 279.359985 131.085007 387.200012 132.1017 4525.52002 137.095901 592.619995 142.122498 11673.259766 143.085495 737.130005 143.126007 380.630005 145.0858 3863.219971 145.098999 423.559998 154.049805 32766.910156 154.662094 1596.060059 154.6772 2008.969971 156.101807 7989.939941 157.102905 496.140015 158.117599 1016.950012 159.117004 477.279999 160.133194 1821.810059 169.100601 482.76001 174.112396 61600.621094 175.115601 3074.909912 185.132401 662.099976 192.123001 2920.290039 197.132294 454.540009 201.091095 400.149994 211.148193 513.799988 243.174393 305.450012 410.124115 2541.919922 428.134003 2078.23999 END IONS BEGIN IONS TITLE=CCMSLIB00013934253 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetracycline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934253 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934253 SCANS=472 41.038399 1322.040039 43.017601 28092.339844 43.019798 870.530029 43.020802 393.980011 44.021 229.639999 44.049301 1699.650024 45.033298 609.72998 46.064899 1466.609985 52.917702 17403.380859 52.919399 13582.530273 55.054001 2595.600098 57.033298 413.540009 58.064899 5857.120117 59.048901 1951.869995 67.053902 943.76001 69.033401 326.51001 69.069702 584.75 70.064903 509.149994 71.048897 448.98999 72.044197 238.279999 72.080597 376.299988 73.051903 1069.780029 73.064499 537.530029 79.053902 3148.669922 81.069603 1364.839966 83.048798 22380.929688 84.044197 237.850006 84.052299 603.809998 84.080498 2389.600098 85.028198 953.51001 85.064499 577.51001 86.059799 3606.25 87.0438 1237.589966 88.075401 19698.849609 89.078796 241.5 91.054001 1649.930054 93.069603 2422.570068 95.048798 478.350006 95.085297 1460.099976 97.064499 1316.949951 98.053703 230.399994 98.059799 36570.710938 98.096199 13740.019531 99.0802 933.340027 99.099503 316.529999 100.075401 3769.780029 101.023102 405.029999 101.052597 171.25 101.059502 8404.25 101.083199 1815.599976 102.0914 205.770004 105.069603 2430.23999 107.085297 2951.899902 109.064598 522.710022 111.0439 257.420013 112.0756 622.820007 114.091103 3686.100098 115.038902 434.369995 115.0989 2080.280029 116.070396 9213.139648 116.106903 417.369995 117.071297 211.130005 119.085297 895.200012 121.100998 273.920013 126.054901 4920.299805 126.091301 1078.719971 127.075203 1334.160034 128.106796 361.809998 129.069794 343.890015 130.086197 321.100006 131.085403 721.960022 132.101807 3352.639893 133.101501 321.230011 137.095901 293.820007 142.122498 6244.819824 143.085403 1033.660034 143.126099 236.350006 145.086105 544.159973 145.100296 377.709991 147.080597 259.279999 147.116806 172.419998 147.670395 404.690002 147.679306 330.48999 147.703003 599.159973 154.049805 34633.519531 154.662506 2226.320068 154.677094 1830.72998 155.085403 534.52002 156.101898 5744.27002 157.101898 686.169983 158.117294 232.360001 159.116806 399.049988 160.133301 477.459991 169.101105 598.450012 174.112503 22250.460938 175.075607 461.980011 175.115402 1138.98999 185.132202 347.220001 188.083298 547.440002 192.122894 948.090027 197.132507 177.339996 201.054398 1440.670044 201.091003 1809.680054 211.147903 271.290009 241.086105 1915.890015 257.081604 417.959991 267.065796 1545.560059 269.081207 1781.939941 321.076385 526.460022 337.070892 335.070007 END IONS BEGIN IONS TITLE=CCMSLIB00013934254 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetracycline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934254 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934254 SCANS=473 41.038399 2791.709961 42.033798 347.149994 43.0177 28733.470703 43.019798 624.27002 43.020802 243.770004 44.021099 325.200012 44.049301 1710.52002 45.033298 1063.890015 46.064999 1017.359985 52.917702 16124.230469 52.919201 12508.580078 52.9202 643.030029 55.0177 370.709991 55.054001 3978.810059 56.0494 203.270004 57.033298 467.769989 58.064899 9930.799805 59.048901 3217.409912 67.054001 1361.910034 69.033203 597.450012 69.069702 340.690002 70.064903 2452.600098 71.048798 540.210022 72.044197 357.320007 72.080498 559.390015 73.052002 3419.409912 73.064499 200.080002 77.0383 391.48999 79.054001 3521.340088 81.069603 1779.589966 83.048897 20998.220703 84.044296 208.570007 84.052299 640.669983 84.080597 2014.790039 85.028198 870.590027 85.064598 483.700012 86.059898 3837.360107 86.096298 400.399994 87.0438 1666.040039 88.075401 28004.279297 89.078796 578.820007 91.054001 2645.090088 93.069702 2146.610107 95.048897 775.599976 95.085297 1291.349976 97.064499 1219.150024 98.053902 165.330002 98.059799 50669.539062 98.096199 11894.030273 99.0802 623.030029 99.099503 392.209991 100.075401 3272.98999 101.023003 195.669998 101.059502 2971.949951 101.083298 1051.880005 105.069702 2797.659912 107.085297 1546.880005 109.064598 595.25 111.0439 243.220001 112.0756 362.420013 114.091202 3407.959961 115.039497 194.710007 115.0989 1303.099976 116.070396 6176.75 117.069702 425.700012 119.085297 902.880005 126.054802 1376.800049 126.091301 619.48999 127.075302 497.630005 128.061996 271.220001 128.1064 178.910004 129.069794 626.109985 131.085297 979.01001 132.101593 1141.530029 135.079895 162.970001 139.026199 179.229996 142.077301 224.350006 142.122498 2951.459961 143.085403 1014.179993 145.064697 629.039978 145.100906 297.149994 147.080307 200.199997 147.668793 1508.380005 147.678406 980.179993 147.698395 1578.75 147.708496 841.429993 154.049805 5837.689941 154.662292 2036.390015 154.677002 1458.400024 155.085602 506.910004 156.102005 1610.319946 157.101303 537.539978 159.079803 163.600006 169.100998 475.230011 173.096298 334.820007 174.112396 3811.030029 175.074997 694.880005 187.075394 813.059998 188.083298 518.549988 195.080093 259.369995 201.054504 3749.620117 201.0914 641.01001 213.091293 545.359985 223.0755 469.709991 226.062302 1037.449951 239.070999 228.309998 241.085907 3305.110107 251.070496 532.98999 252.042206 654.22998 267.065613 2394.47998 269.080902 1575.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013934255 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetracycline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934255 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934255 SCANS=474 41.038399 3641.620117 42.033699 971.26001 43.017601 29599.75 43.019798 831.22998 43.020802 406.839996 44.021 224.539993 44.049301 1839.699951 45.033298 1392.290039 46.064999 689.97998 52.9175 7941.27002 52.918999 10730.75 52.919998 1603.949951 53.038399 321.700012 55.0177 556.109985 55.054001 5215.540039 56.049198 466.649994 57.033199 465.929993 58.0285 284.049988 58.064899 9880.25 59.048801 3138.560059 65.0383 331.119995 67.053902 1691.849976 69.033302 619.190002 69.069603 342.700012 70.064903 5000.870117 71.048798 497.290009 71.072701 212.440002 72.044098 399.100006 72.080498 719.619995 73.051903 6837.120117 77.0383 951.340027 79.053902 3829.580078 81.069603 1517.910034 83.048798 18308.949219 84.0522 481.73999 84.080399 1685.579956 85.028099 683.26001 85.064598 301.029999 86.059799 2473.27002 86.0961 509.809998 87.043701 807.530029 88.075401 24893.070312 89.078697 439.970001 91.053902 3603.560059 93.069603 1734.329956 95.048798 1293.410034 95.085197 949.22998 97.064499 907.619995 98.053902 189.419998 98.059799 36127.699219 98.066399 201.5 98.0961 9674.0 99.080101 373.540009 100.075302 2664.050049 101.059303 931.450012 101.083504 284.459991 103.053802 288.549988 105.069603 2675.290039 107.085197 839.549988 109.064598 441.01001 114.091003 1928.800049 115.053802 327.450012 115.098801 198.360001 116.070297 2322.300049 117.069603 715.98999 119.085297 829.599976 126.054604 173.929993 128.061798 703.460022 129.069595 798.780029 131.085098 818.76001 141.069901 566.890015 142.077698 332.470001 142.122406 1159.089966 143.085205 846.700012 145.064606 3417.840088 147.079895 262.5 147.635193 196.279999 147.665695 6317.040039 147.675705 10203.230469 147.699295 13283.620117 147.709503 4865.040039 147.7164 270.950012 154.077103 210.309998 154.662201 1098.160034 154.676895 1505.959961 155.084793 691.669983 167.085495 414.410004 169.101105 313.420013 171.080597 196.770004 174.112396 459.309998 175.075394 180.399994 187.075104 683.0 195.080093 1692.219971 196.051193 173.860001 201.054504 2762.399902 211.075394 702.419983 223.075806 845.969971 224.047104 256.940002 226.062607 4361.149902 235.076508 200.690002 241.086197 1075.98999 242.0578 376.320007 252.041901 1898.099976 254.057404 393.779999 267.065613 349.890015 END IONS BEGIN IONS TITLE=CCMSLIB00013934256 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetracycline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934256 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934256 SCANS=475 41.038502 5448.310059 42.033699 2628.48999 43.017799 42772.570312 44.021198 317.279999 44.0494 2561.72998 45.033501 2415.219971 46.065102 783.960022 52.917599 16286.200195 52.9193 15143.790039 53.038601 1104.650024 55.017799 1258.579956 55.041698 395.640015 55.054199 9136.759766 56.0495 808.219971 57.033501 591.909973 58.028801 787.960022 58.064999 13661.55957 59.049099 3026.810059 65.038597 845.460022 67.054199 2520.449951 68.996803 520.01001 69.033501 839.26001 70.065002 8212.049805 71.049004 744.27002 71.072998 442.859985 72.044403 560.840027 72.080803 1113.380005 73.0522 14543.349609 77.038597 1937.869995 79.054199 5433.700195 81.069901 2050.459961 83.049103 21473.339844 84.052597 420.350006 84.080803 2360.090088 85.028397 668.890015 86.059998 1904.969971 86.096397 572.900024 87.0439 305.390015 87.068001 440.859985 88.075699 24947.669922 89.079201 325.160004 91.054298 6484.02002 93.069901 1638.209961 95.049202 2755.350098 95.085701 545.609985 97.064697 811.039978 98.059799 24559.410156 98.096497 10718.599609 100.075699 3093.340088 101.059502 320.25 103.054298 613.599976 105.044899 323.679993 105.07 3520.179932 107.0849 491.149994 109.065201 328.429993 114.091599 1239.109985 115.054199 1759.280029 116.070801 979.349976 117.07 1772.310059 119.085701 942.070007 127.0541 1477.390015 128.062195 2027.02002 129.070007 1619.780029 131.049393 346.51001 131.085693 863.059998 141.070007 1202.660034 142.077698 536.340027 143.085602 647.570007 145.064804 6651.970215 152.061798 1062.709961 153.070099 542.400024 154.662292 1703.27002 154.676895 2508.379883 155.085907 1073.459961 165.069702 3120.419922 167.085495 1282.51001 168.056793 3518.080078 169.064194 446.269989 177.069901 393.630005 179.085602 619.890015 180.057007 497.630005 187.075699 341.630005 195.080307 2545.919922 196.051697 3295.310059 198.067596 643.72998 201.054901 652.049988 208.051697 310.980011 211.075104 1125.48999 223.074905 337.890015 224.046494 1127.199951 226.062195 7846.379883 252.041397 1120.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013934257 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tetracycline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC=C1[C@@]3(C)O INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934257 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934257 SCANS=476 58.064899 8602.360352 59.048801 2302.699951 67.053902 1825.459961 70.064903 4604.279785 73.051903 9326.94043 77.0382 1767.050049 79.053902 5463.209961 81.069603 2391.330078 83.048798 29520.449219 84.080399 3108.600098 85.028099 1230.410034 86.059799 4174.009766 87.0438 1378.959961 88.075401 29005.570312 91.053902 5368.930176 93.069603 2840.169922 95.048798 1836.01001 95.085197 2242.189941 97.064499 1450.97998 98.059799 39003.148438 98.0961 15990.139648 100.075401 4662.430176 101.059402 8664.379883 101.083199 1500.150024 105.069603 3652.159912 107.085297 2853.429932 114.091103 4097.779785 115.054001 1445.400024 115.0989 1569.579956 116.070396 8014.379883 119.085403 1204.680054 126.054901 2783.639893 127.053902 1038.040039 127.075203 1275.51001 128.061798 1571.280029 129.069794 1432.900024 131.085403 1227.839966 132.101807 3300.679932 141.069794 1202.689941 142.122498 6730.649902 143.085297 1739.910034 145.064606 3787.51001 145.0858 1109.400024 147.665604 8474.330078 147.675507 15210.129883 147.696503 11392.360352 147.7061 13336.959961 152.061996 2846.320068 154.049805 27381.039062 155.085297 1095.719971 156.101807 6283.100098 165.069794 2991.219971 168.0569 6493.620117 174.112396 31296.210938 175.115707 1412.910034 180.057098 1185.22998 192.123093 1730.380005 195.080505 2436.110107 196.052002 3061.340088 201.054596 5970.509766 201.091202 2589.620117 211.075607 1596.449951 223.075607 1722.560059 226.062607 11224.80957 239.070206 1773.76001 241.086105 8407.620117 242.0578 1107.109985 251.070801 1478.719971 252.041901 5700.839844 254.057404 1330.069946 257.08139 1482.0 267.065491 14141.240234 269.081299 8606.549805 278.056885 1277.420044 293.081604 1808.030029 321.076294 9298.660156 337.071594 4310.169922 339.087402 3404.330078 349.072205 1230.47998 392.114105 1986.339966 410.124298 11820.620117 428.134796 14848.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013934258 PEPMASS=298.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(NC(=O)OC)N2 INCHI=InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=CLSJYOLYMZNKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934258 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934258 SCANS=477 52.916801 1283.810059 52.9175 7969.160156 52.918201 3616.189941 52.918701 6387.069824 52.919201 4437.100098 52.9198 2375.469971 52.9203 1344.300049 154.663193 1206.530029 154.677597 1655.849976 159.043503 5409.0 191.070908 5469.899902 224.012207 8868.040039 256.038605 9404.219727 266.059296 314731.84375 266.09259 8497.25 280.077606 14677.780273 298.085999 1450828.75 298.118988 47472.949219 299.088989 7629.689941 END IONS BEGIN IONS TITLE=CCMSLIB00013934259 PEPMASS=298.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(NC(=O)OC)N2 INCHI=InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=CLSJYOLYMZNKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934259 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934259 SCANS=478 159.042694 101370.671875 191.068802 37261.070312 224.012405 268394.5 256.038788 44564.859375 266.059509 1125479.25 266.092285 59620.71875 280.077911 192368.515625 298.087006 240444.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013934260 PEPMASS=298.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(NC(=O)OC)N2 INCHI=InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=CLSJYOLYMZNKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934260 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934260 SCANS=479 147.079102 37246.160156 159.042694 1401557.875 160.050201 68080.5625 191.068893 113234.960938 224.012405 815307.3125 260.070801 28797.240234 265.053711 45805.0 266.059296 396225.75 266.092407 59650.21875 280.077209 208383.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013934261 PEPMASS=298.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(NC(=O)OC)N2 INCHI=InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=CLSJYOLYMZNKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934261 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934261 SCANS=480 52.918201 11453.080078 79.053902 64513.828125 104.037003 14090.349609 107.048798 11420.269531 109.044502 35337.910156 110.047798 31791.109375 131.047806 78933.539062 132.055695 15129.19043 147.079102 62294.859375 159.042694 3336713.25 160.044693 22651.349609 160.050201 105640.476562 175.037704 21148.0 182.079697 12890.429688 183.087006 10250.549805 185.058807 19995.480469 191.032806 11485.889648 191.069 66035.890625 207.009598 22292.910156 210.074799 11943.070312 211.081894 35222.0 212.069702 19798.400391 224.012497 294077.5625 237.058807 15241.990234 240.064606 20670.570312 260.070892 29462.060547 265.053802 98086.101562 266.059509 28067.160156 266.09259 18833.529297 280.077393 49681.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013934262 PEPMASS=298.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(NC(=O)OC)N2 INCHI=InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=CLSJYOLYMZNKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934262 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934262 SCANS=481 77.025803 36002.101562 79.053902 67493.273438 103.041496 66651.71875 104.036797 185999.46875 105.044601 34994.519531 109.0448 115671.070312 110.048103 107134.679688 118.052498 20693.910156 131.047806 573860.3125 132.055405 41672.300781 133.063293 15156.049805 146.071304 14835.950195 147.079102 59733.351562 159.042694 3630324.5 160.048904 96888.640625 182.079697 44852.570312 185.059296 35466.800781 210.074707 21394.419922 211.082596 16466.660156 212.070099 17843.699219 224.012802 30938.099609 237.059296 53197.511719 265.054291 58322.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013934263 PEPMASS=298.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(NC(=O)OC)N2 INCHI=InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=CLSJYOLYMZNKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934263 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934263 SCANS=482 76.017998 19349.189453 77.025803 372751.84375 78.033699 16431.779297 79.041397 91125.53125 90.033699 15831.049805 91.041496 33403.160156 95.0364 46114.410156 97.052002 22041.449219 103.041496 220924.1875 104.036797 1252140.375 105.044601 176084.546875 109.044601 75458.109375 110.047997 68675.8125 116.036797 80517.9375 118.052498 61445.410156 119.060303 21363.339844 122.047401 17708.480469 130.039993 48591.949219 131.047806 2023553.0 132.031799 16408.880859 132.055405 62236.121094 133.063507 20625.070312 134.047394 20172.289062 141.052704 17190.019531 146.071198 31872.410156 147.079102 58446.5 159.042694 3803913.25 160.049194 43897.640625 182.079498 29065.730469 237.059296 18167.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013934264 PEPMASS=298.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Albendazole sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(NC(=O)OC)N2 INCHI=InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=CLSJYOLYMZNKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934264 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934264 SCANS=483 77.025902 660637.25 104.036903 843465.125 105.044701 149707.234375 131.047897 745191.0 159.042694 4650973.0 160.050095 99747.382812 191.069 136484.65625 224.012497 1105187.875 266.059601 530706.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934265 PEPMASS=250.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxibendazol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 INCHI=InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=RAOCRURYZCVHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934265 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934265 SCANS=484 52.917702 13456.69043 52.919399 11571.160156 176.045593 6674.669922 218.067795 1186.199951 218.092407 250692.5 250.118805 558040.375 END IONS BEGIN IONS TITLE=CCMSLIB00013934266 PEPMASS=250.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxibendazol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 INCHI=InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=RAOCRURYZCVHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934266 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934266 SCANS=485 52.918098 9257.719727 52.920101 2113.139893 176.045395 179267.8125 208.071793 1349.579956 218.092407 714673.1875 250.118805 52956.738281 END IONS BEGIN IONS TITLE=CCMSLIB00013934267 PEPMASS=250.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxibendazol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 INCHI=InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=RAOCRURYZCVHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934267 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934267 SCANS=486 52.917599 9977.110352 52.918999 11973.379883 80.0494 7517.069824 148.050507 54968.558594 175.037704 14867.509766 176.045502 800021.75 218.092499 262723.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934268 PEPMASS=250.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxibendazol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 INCHI=InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=RAOCRURYZCVHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934268 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934268 SCANS=487 80.049202 67267.351562 108.044197 34681.019531 148.050507 248722.8125 151.050095 21359.970703 175.037796 27572.330078 176.045502 698188.875 218.092499 23641.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013934269 PEPMASS=250.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxibendazol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 INCHI=InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=RAOCRURYZCVHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934269 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934269 SCANS=488 52.918201 15619.330078 53.0383 23553.099609 80.049202 136490.046875 81.033203 28022.759766 106.028503 43308.058594 108.044197 72294.3125 119.047798 15126.900391 120.055496 28858.900391 121.039497 58146.191406 130.039795 38769.0 134.047302 23344.630859 147.042603 25756.529297 148.050507 299208.59375 151.050201 28507.060547 175.037704 16087.299805 176.045502 270460.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013934270 PEPMASS=250.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxibendazol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 INCHI=InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=RAOCRURYZCVHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934270 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934270 SCANS=489 43.0289 15206.900391 51.0228 6507.819824 52.9174 5937.839844 52.9188 15381.419922 53.0383 45720.039062 68.012901 8804.700195 78.033501 22636.199219 79.041298 16216.219727 80.049202 125141.179688 81.033203 65745.203125 92.036598 18598.160156 93.008003 15875.650391 93.044502 20498.410156 96.044197 13128.740234 103.029099 8038.259766 105.044601 7843.509766 106.028503 80339.890625 108.044197 60601.980469 119.0476 25691.330078 120.055397 28713.990234 121.039398 98275.539062 130.039703 53227.300781 131.023804 9756.94043 134.047195 26200.960938 147.042603 21227.710938 148.0504 161175.53125 149.058105 4952.319824 151.050095 15166.379883 158.035202 5984.359863 175.037399 6954.669922 176.045395 59514.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013934271 PEPMASS=250.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxibendazol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 INCHI=InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=RAOCRURYZCVHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934271 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934271 SCANS=490 53.0383 32113.970703 80.049202 69266.5625 81.033203 41512.410156 106.028503 33600.871094 108.044197 33177.320312 121.039497 42062.769531 130.039795 23023.679688 148.0504 157531.9375 176.045502 458495.65625 218.092606 62855.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013934272 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piroxicam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934272 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934272 SCANS=491 52.916698 356.959991 52.917599 10843.669922 52.918701 10118.490234 52.9198 5622.040039 95.060204 570543.4375 96.044296 1562.76001 96.063599 1462.430054 107.060303 637.919983 121.039597 208875.421875 136.086899 1513.790039 154.662796 1234.790039 154.677399 1140.640015 162.066193 2430.5 163.074097 1365.369995 164.081894 159601.015625 194.027603 963.01001 210.022293 783.109985 300.04361 7068.160156 332.07019 151035.796875 333.072998 1600.420044 END IONS BEGIN IONS TITLE=CCMSLIB00013934273 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piroxicam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934273 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934273 SCANS=492 42.033699 1631.310059 44.049301 5262.580078 52.917099 4557.359863 52.918201 2290.189941 52.919102 5830.25 52.919899 847.690002 78.033699 4053.689941 94.831001 827.539978 95.054001 1171.719971 95.060204 871092.75 95.066704 466.929993 95.290298 852.27002 96.044197 10706.75 96.063499 3302.070068 105.044601 2667.719971 107.060303 9266.980469 121.039497 447191.21875 122.043198 1260.849976 123.055199 8765.040039 135.055206 4790.970215 136.086899 16375.849609 137.005707 1282.5 148.050293 809.77002 148.075699 543.099976 149.058304 3356.290039 153.000504 5729.220215 154.6633 1417.380005 154.676697 900.299988 159.042801 1282.290039 162.066299 13546.650391 163.074097 3869.919922 164.016693 4867.649902 164.081894 175869.53125 168.995407 2069.800049 194.0271 4912.149902 210.022202 9314.05957 300.043701 41961.820312 332.070312 6390.720215 END IONS BEGIN IONS TITLE=CCMSLIB00013934274 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piroxicam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934274 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934274 SCANS=493 42.033699 6273.379883 44.049301 11952.290039 51.0228 998.26001 52.917099 6090.490234 52.918301 9928.049805 52.9193 9641.25 52.919998 1820.51001 58.028599 849.01001 77.038498 2789.75 78.0336 15572.719727 94.052498 1506.73999 95.049103 3620.320068 95.060204 827100.8125 96.044197 64881.5 96.063599 3018.870117 105.033203 1645.819946 105.044601 8011.830078 107.060204 8588.669922 109.010498 3789.76001 121.039497 479819.03125 122.042999 1572.119995 123.055099 19720.509766 125.005798 993.200012 135.055206 4632.399902 136.086807 10633.200195 137.005493 4260.509766 146.059998 1852.51001 147.042892 514.619995 147.078995 1191.829956 148.0504 3158.040039 149.058304 7394.419922 153.000397 16313.679688 154.663101 874.419983 154.675705 1107.160034 158.034805 487.220001 159.042694 45415.148438 162.066193 3872.600098 163.074295 1243.51001 164.016495 7606.029785 164.081894 42099.539062 168.995499 8925.790039 175.037598 4246.950195 182.027603 1190.589966 194.026505 544.51001 210.022202 9369.730469 300.043793 34774.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013934275 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piroxicam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934275 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934275 SCANS=494 42.033699 7846.189941 44.049301 10090.150391 50.014999 613.440002 51.0228 5239.810059 52.9175 9859.150391 52.918598 8690.339844 52.919601 6612.370117 58.028599 1759.839966 77.0383 5851.22998 78.033699 48575.660156 90.069397 227.089996 91.0541 2145.01001 94.052399 3925.629883 95.042702 248.270004 95.048897 6964.459961 95.054001 640.830017 95.060204 753515.375 96.037697 342.690002 96.044197 216513.140625 96.050797 1382.800049 96.055199 1013.049988 96.0634 3123.330078 97.010498 4782.649902 97.047501 271.769989 103.041603 454.209991 104.025597 1846.109985 104.036697 1050.680054 105.033401 4934.259766 105.044701 10315.519531 107.060303 6436.540039 109.010597 11971.549805 113.005302 1035.599976 117.056999 729.47998 118.065002 1068.359985 119.0476 326.519989 121.039497 373351.09375 121.048302 364.880005 122.043198 994.280029 123.055199 11584.120117 125.005501 3466.550049 131.047699 7408.189941 135.055298 2013.290039 136.086899 2216.820068 137.005493 4386.839844 146.059906 3619.560059 147.042694 3570.669922 147.078903 2563.219971 147.667999 1314.660034 147.677307 2043.689941 147.698196 1628.839966 147.704407 649.059998 147.710693 884.280029 148.050507 3160.879883 149.058395 6680.930176 151.993103 543.640015 153.000504 14932.320312 154.662506 1524.26001 154.677399 343.359985 158.035004 2077.530029 159.042694 135597.546875 160.047699 551.22998 164.016693 5621.129883 164.081894 4692.509766 168.995407 11137.599609 175.037598 6392.240234 182.026901 917.030029 207.010101 721.109985 210.022202 1779.079956 300.044495 7211.799805 END IONS BEGIN IONS TITLE=CCMSLIB00013934276 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piroxicam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934276 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934276 SCANS=495 42.033699 8359.44043 44.049301 7941.439941 51.0228 16135.230469 52.917599 10209.240234 52.919102 8966.030273 77.038399 7585.830078 78.0336 113824.320312 91.0541 5387.580078 94.052399 6228.089844 95.049004 4132.709961 95.060204 666589.5 96.044197 435793.59375 97.010498 13419.860352 104.025597 7701.029785 104.036697 9287.959961 105.033302 6485.629883 105.044601 8484.25 107.060204 4566.540039 109.010597 17411.060547 121.039497 234788.734375 123.055199 3703.629883 125.0056 4043.159912 131.047699 27804.070312 137.005493 4688.910156 147.042694 3173.330078 149.058395 3323.570068 153.000504 7788.930176 159.042694 102936.820312 168.995407 4684.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013934277 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piroxicam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934277 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934277 SCANS=496 42.033699 7878.129883 44.049301 5861.299805 50.0149 5622.259766 51.022701 38246.730469 52.917099 4092.929932 52.9179 8474.849609 52.918999 11223.05957 52.919899 2389.75 53.038399 3527.689941 58.028599 2782.52002 65.038399 6285.629883 77.025703 8322.080078 77.038399 9991.990234 78.0336 207680.625 79.041298 2181.419922 91.0541 7239.189941 94.052399 7011.799805 95.049103 2875.139893 95.060204 509710.09375 96.044197 610707.9375 97.010498 17252.070312 103.041397 3417.77002 104.025497 12289.80957 104.036697 24423.480469 105.033302 4474.839844 105.044601 7339.319824 107.060204 2492.52002 109.010498 17234.410156 117.057297 2537.959961 121.039497 115535.671875 125.005501 2491.679932 131.047699 33470.820312 137.005402 3104.570068 153.000397 2546.899902 159.042694 44513.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013934278 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Piroxicam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934278 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934278 SCANS=497 50.0149 7780.540039 51.022701 40402.488281 65.038399 4893.879883 77.025902 9035.799805 77.0383 6755.529785 78.0336 181821.375 94.052399 3936.820068 95.060097 615751.75 96.044098 346158.59375 97.010399 7084.459961 104.025497 5925.410156 104.036797 12808.290039 105.044601 7544.470215 107.060204 4809.509766 109.010399 9829.589844 121.039398 280039.09375 123.055099 8990.209961 131.047806 11942.980469 136.086807 4415.0 147.666 15185.599609 147.674103 16568.410156 147.679794 7268.25 147.696503 21433.689453 147.705093 17257.490234 147.712097 5517.350098 149.058197 5209.029785 153.000305 11579.549805 159.042603 52914.210938 164.016403 6182.299805 164.081802 20744.880859 168.995407 7858.339844 210.022095 6656.359863 300.043701 29142.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934279 PEPMASS=296.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) INCHIAUX=OPXLLQIJSORQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934279 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934279 SCANS=498 52.918201 21330.789062 52.919601 4544.490234 264.076996 69575.109375 296.065002 2158.120117 296.103088 217146.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013934280 PEPMASS=296.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) INCHIAUX=OPXLLQIJSORQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934280 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934280 SCANS=499 52.9193 4193.660156 105.033203 12601.160156 264.076904 315310.9375 296.103302 24656.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013934281 PEPMASS=296.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) INCHIAUX=OPXLLQIJSORQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934281 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934281 SCANS=500 52.917301 5841.549805 52.9188 16140.660156 52.919701 3243.850098 77.0382 16689.960938 95.048798 20230.460938 105.033096 216244.296875 186.029602 7212.399902 264.076904 259696.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013934282 PEPMASS=296.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) INCHIAUX=OPXLLQIJSORQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934282 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934282 SCANS=501 51.0229 2928.679932 52.917198 6508.810059 52.918201 9089.080078 52.919399 9856.740234 77.033897 2458.649902 77.038399 107740.21875 95.049004 142794.265625 105.033401 434513.5625 105.044998 20307.730469 130.039993 2870.840088 159.042496 8273.129883 160.050705 5026.379883 186.029999 12205.620117 264.077515 71096.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013934283 PEPMASS=296.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) INCHIAUX=OPXLLQIJSORQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934283 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934283 SCANS=502 51.0228 12332.990234 52.9175 11791.230469 77.038399 188239.546875 95.049004 258014.484375 105.033401 249660.328125 105.044601 49207.238281 130.039902 19253.669922 131.048004 8477.599609 159.042694 22985.830078 166.065094 7987.819824 END IONS BEGIN IONS TITLE=CCMSLIB00013934284 PEPMASS=296.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) INCHIAUX=OPXLLQIJSORQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934284 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934284 SCANS=503 51.0228 33242.75 52.918701 19710.839844 77.038498 231946.03125 95.049103 303885.78125 104.037003 18569.619141 105.033501 90090.25 105.0448 66830.507812 130.0401 29861.259766 131.048096 22867.099609 159.042892 25313.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013934285 PEPMASS=296.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mebendazol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) INCHIAUX=OPXLLQIJSORQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934285 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934285 SCANS=504 51.022701 33706.109375 52.9174 9892.709961 52.918598 14070.889648 77.025703 12738.269531 77.0382 137495.109375 95.048798 161420.984375 104.036598 13758.589844 105.033203 180905.734375 105.044403 41043.308594 130.039703 11179.730469 131.047607 8414.719727 159.042496 14677.259766 264.076996 208959.984375 END IONS BEGIN IONS TITLE=CCMSLIB00013934286 PEPMASS=565.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valnemulin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3 INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1 INCHIAUX=LLYYNOVSVPBRGV-MVNKZKPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934286 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934286 SCANS=505 52.918301 29650.949219 52.9198 4528.290039 72.080902 3579.399902 95.085503 2501.590088 147.047302 6210.950195 154.661697 3835.560059 154.677505 4435.47998 159.116699 1819.319946 163.111404 6810.580078 164.073807 16862.759766 171.148804 9966.910156 227.178497 3152.649902 245.190002 25344.980469 257.226501 6066.149902 263.142303 971783.5625 264.145203 11829.469727 267.21051 10106.570312 285.221191 27123.130859 303.232086 18655.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013934287 PEPMASS=565.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valnemulin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3 INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1 INCHIAUX=LLYYNOVSVPBRGV-MVNKZKPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934287 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934287 SCANS=506 52.9175 17458.619141 52.919601 17674.689453 72.080597 86835.328125 81.069702 17441.689453 95.085503 16860.140625 100.0755 42912.761719 101.041801 30299.380859 117.102097 18102.019531 129.036697 35165.808594 133.100998 15354.509766 147.047302 114283.671875 163.111603 43113.28125 164.073898 212344.375 171.149002 127379.382812 177.127304 15622.44043 245.190002 17805.199219 263.142303 379881.78125 285.221497 15017.780273 END IONS BEGIN IONS TITLE=CCMSLIB00013934288 PEPMASS=565.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valnemulin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3 INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1 INCHIAUX=LLYYNOVSVPBRGV-MVNKZKPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934288 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934288 SCANS=507 55.0541 25035.230469 72.080498 283974.6875 81.069603 44904.691406 95.085197 32367.210938 100.0755 149601.484375 101.041801 136056.3125 107.085403 24951.419922 119.085403 31373.660156 121.101097 23936.289062 129.036804 100908.140625 133.101105 30152.820312 147.047394 224781.8125 163.111801 55700.53125 164.074005 182160.59375 171.1492 90871.460938 263.142792 38648.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934289 PEPMASS=565.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valnemulin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3 INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1 INCHIAUX=LLYYNOVSVPBRGV-MVNKZKPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934289 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934289 SCANS=508 55.054001 57248.039062 58.994801 41900.101562 67.054001 32269.029297 72.080498 353945.4375 79.053902 17398.470703 81.069603 58450.390625 93.069603 31546.830078 95.085297 37798.691406 100.075401 143723.796875 101.041702 237497.34375 105.069603 35690.070312 107.085297 39738.921875 109.100998 19209.699219 119.085403 55000.441406 121.100998 34382.480469 129.036697 105580.34375 133.100998 44727.039062 145.100998 22129.849609 147.047302 139787.796875 147.116592 21260.759766 149.095901 21938.990234 159.116806 20141.400391 163.111603 42883.511719 164.073898 30957.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013934290 PEPMASS=565.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valnemulin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3 INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1 INCHIAUX=LLYYNOVSVPBRGV-MVNKZKPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934290 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934290 SCANS=509 52.917801 13888.769531 52.919102 12936.259766 55.054001 90953.773438 58.994801 61417.210938 67.054001 50143.011719 69.069603 9642.629883 72.080498 320265.1875 79.053902 31847.089844 81.069603 55982.390625 91.054001 29473.839844 93.069603 44706.320312 95.085297 32333.060547 100.075401 85734.546875 101.041702 247088.140625 105.069603 55740.378906 107.085297 46686.550781 109.064598 10415.339844 109.100899 13965.759766 117.069603 10619.410156 119.085297 69856.867188 121.100899 36726.011719 129.036697 48008.570312 131.085297 23199.130859 133.100998 44515.789062 143.085205 11448.870117 145.100998 27760.880859 147.047302 39050.640625 147.116592 14929.94043 149.095901 15356.990234 157.1008 11827.280273 159.116501 15462.0 163.111694 18765.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013934291 PEPMASS=565.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valnemulin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3 INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1 INCHIAUX=LLYYNOVSVPBRGV-MVNKZKPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934291 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934291 SCANS=510 52.9175 14159.980469 52.9189 14022.209961 55.054001 124270.929688 58.994801 72746.679688 67.054001 66279.8125 72.080498 254943.046875 79.054001 53236.878906 81.069603 52559.789062 91.054001 57632.570312 93.069603 57084.671875 95.048798 11823.179688 95.085297 26730.449219 100.075401 38210.089844 101.041702 169356.734375 105.069702 75746.09375 107.085297 38888.101562 117.069702 18483.630859 119.085297 67420.640625 121.100998 27068.640625 129.036697 12915.320312 129.069794 13520.870117 131.085403 24773.150391 133.101105 32082.970703 143.085602 13474.730469 145.100998 18802.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013934292 PEPMASS=565.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Valnemulin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3 INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1 INCHIAUX=LLYYNOVSVPBRGV-MVNKZKPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934292 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934292 SCANS=511 67.0541 32548.449219 72.080597 277552.8125 79.0541 29513.050781 81.069702 54872.039062 91.0541 30557.480469 93.069801 40367.691406 95.085403 34905.261719 100.0756 118176.023438 101.041801 200199.59375 105.069801 54031.621094 107.085403 42617.679688 119.085503 63781.738281 121.101097 36216.660156 129.036804 88070.859375 133.101105 45627.261719 145.101196 28966.449219 147.047394 190945.390625 147.116806 28752.570312 149.095993 27547.669922 159.116699 25853.689453 163.111694 63841.03125 164.073898 199903.328125 171.149094 96890.320312 263.142395 376771.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013934293 PEPMASS=274.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carprofen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 INCHI=InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19) INCHIAUX=PUXBGTOOZJQSKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934293 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934293 SCANS=512 52.917099 4812.069824 52.918098 3696.800049 52.918999 12810.280273 52.919701 2910.97998 228.057495 184821.4375 242.126007 3713.149902 274.155212 12790.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013934294 PEPMASS=274.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carprofen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 INCHI=InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19) INCHIAUX=PUXBGTOOZJQSKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934294 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934294 SCANS=513 52.918499 3653.800049 52.919201 2640.590088 193.088394 29395.529297 228.057602 140732.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013934295 PEPMASS=274.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carprofen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 INCHI=InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19) INCHIAUX=PUXBGTOOZJQSKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934295 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934295 SCANS=514 52.917702 9120.589844 52.918201 6855.859863 52.9188 3550.300049 192.080795 7660.22998 193.088501 147977.375 228.057495 49732.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013934296 PEPMASS=274.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carprofen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 INCHI=InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19) INCHIAUX=PUXBGTOOZJQSKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934296 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934296 SCANS=515 52.916801 3206.550049 52.917801 9805.299805 52.919102 9458.080078 167.072601 4640.25 192.080795 30918.339844 193.088501 185609.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013934297 PEPMASS=274.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carprofen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 INCHI=InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19) INCHIAUX=PUXBGTOOZJQSKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934297 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934297 SCANS=516 52.917198 9751.75 52.919399 18774.240234 167.072693 20560.150391 191.0737 11432.349609 192.080704 81613.796875 193.088501 102195.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013934298 PEPMASS=274.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carprofen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 INCHI=InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19) INCHIAUX=PUXBGTOOZJQSKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934298 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934298 SCANS=517 52.916199 5292.959961 52.9174 5087.560059 52.919102 18388.710938 165.070297 10758.719727 166.065094 8891.860352 167.073196 30253.419922 191.073196 47717.789062 192.081207 77008.109375 193.088806 28742.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013934299 PEPMASS=274.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Carprofen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 INCHI=InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19) INCHIAUX=PUXBGTOOZJQSKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934299 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934299 SCANS=518 139.054199 7340.890137 140.049103 6654.959961 147.664597 9853.629883 147.674194 22484.710938 147.694702 23440.699219 147.704605 22731.720703 164.062195 3568.610107 165.070297 11274.950195 166.064804 7602.950195 167.072495 14597.019531 190.065201 6896.330078 191.072601 35261.941406 192.080704 52754.410156 193.088501 121909.1875 228.057495 17298.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013934300 PEPMASS=201.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ronidazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(COC(N)=O)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) INCHIAUX=PQFRTXSWDXZRRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934300 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934300 SCANS=519 52.9175 5546.169922 52.918098 6914.609863 52.9189 5716.370117 52.9198 3037.02002 55.0415 38874.371094 110.047401 16607.859375 140.045395 469464.875 201.0616 6123.879883 202.078094 8585.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013934301 PEPMASS=201.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ronidazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(COC(N)=O)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) INCHIAUX=PQFRTXSWDXZRRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934301 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934301 SCANS=520 52.9175 4978.959961 52.9184 2753.100098 52.919701 3532.0 54.033798 3082.330078 55.0415 125191.320312 55.044399 1201.349976 110.047401 18348.320312 140.045502 145484.59375 140.056595 1959.599976 171.078705 2475.659912 202.078201 6716.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013934302 PEPMASS=201.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ronidazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(COC(N)=O)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) INCHIAUX=PQFRTXSWDXZRRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934302 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934302 SCANS=521 42.009899 8731.740234 42.033699 12211.490234 52.017899 1662.119995 53.025799 2382.75 54.0336 12749.950195 55.041401 48895.371094 66.033699 5173.620117 67.041397 3127.439941 147.669006 18876.5 147.6772 16689.199219 147.697906 24180.730469 147.706894 13559.990234 147.714996 3142.320068 END IONS BEGIN IONS TITLE=CCMSLIB00013934303 PEPMASS=201.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ronidazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(COC(N)=O)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) INCHIAUX=PQFRTXSWDXZRRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934303 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934303 SCANS=522 42.009899 10078.780273 42.033699 1857.349976 52.9179 12564.929688 52.919102 5937.0 54.0336 9995.719727 55.041401 134387.40625 67.041397 4578.02002 94.052299 4888.060059 110.047302 1966.569946 140.045105 11968.80957 202.077606 7575.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013934304 PEPMASS=201.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ronidazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(COC(N)=O)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) INCHIAUX=PQFRTXSWDXZRRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934304 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934304 SCANS=523 42.009899 13664.910156 42.033699 8774.419922 52.917702 11344.030273 52.919399 10015.44043 53.025902 1087.199951 54.033699 16633.109375 55.0415 98188.101562 67.041496 11416.959961 94.0522 3048.969971 END IONS BEGIN IONS TITLE=CCMSLIB00013934305 PEPMASS=201.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ronidazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(COC(N)=O)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) INCHIAUX=PQFRTXSWDXZRRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934305 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934305 SCANS=524 41.026001 1292.050049 42.009899 10367.259766 42.033699 14686.969727 52.917 3601.899902 52.9189 16874.400391 53.025902 7401.279785 54.033699 20365.349609 55.0415 64710.121094 66.033798 5293.160156 67.041496 11323.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934306 PEPMASS=201.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ronidazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(COC(N)=O)=NC=C1[N+]([O-])=O INCHI=InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) INCHIAUX=PQFRTXSWDXZRRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934306 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934306 SCANS=525 41.025902 981.390015 42.009899 8383.589844 42.033699 16343.799805 52.917599 10158.419922 52.919201 9070.610352 53.025902 7300.759766 54.033699 19165.810547 55.0415 37870.769531 66.033699 13262.009766 67.041496 5557.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013934307 PEPMASS=205.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levamisole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 INCHIAUX=HLFSDGLLUJUHTE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934307 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934307 SCANS=526 40.788101 137.539993 40.868 156.179993 40.919899 151.839996 41.049301 141.75 41.055901 167.800003 41.120201 158.380005 41.416901 383.290009 41.7575 166.320007 41.847198 146.479996 41.855598 173.770004 41.926399 137.419998 42.242199 178.460007 42.373699 186.149994 42.377201 153.490005 42.727501 158.589996 43.163502 155.149994 43.3619 155.309998 43.388199 143.589996 43.620701 170.600006 43.751701 148.080002 43.769199 148.699997 43.8139 155.419998 44.104301 151.880005 44.1758 159.880005 44.275398 159.720001 44.302799 156.389999 44.379398 160.940002 44.634102 138.089996 44.7355 160.860001 44.949299 147.059998 44.973202 160.919998 45.2015 151.5 45.495098 156.639999 45.5145 256.119995 45.617001 147.289993 45.895599 149.570007 45.916 151.25 46.238098 249.199997 46.640099 160.020004 46.670898 148.619995 46.728401 146.550003 46.780899 145.190002 46.8815 146.860001 47.182701 149.789993 47.3381 146.389999 48.0103 144.940002 48.069199 149.589996 48.118401 159.259995 48.1357 150.860001 48.186798 179.460007 48.522701 149.720001 48.8074 153.0 48.9347 161.580002 48.996498 148.240005 49.185699 152.279999 49.670799 150.0 49.872898 155.289993 49.945301 159.800003 49.971401 150.220001 50.113201 162.5 50.184799 153.199997 50.765202 153.100006 50.790798 151.139999 51.077301 155.539993 51.2976 160.839996 51.432301 184.550003 51.646599 149.190002 52.637001 157.449997 52.736599 192.820007 52.877701 175.899994 52.916698 550.869995 52.9174 4444.600098 52.9179 5778.410156 52.918598 5238.540039 52.919102 2736.659912 52.919701 2964.699951 52.9202 1125.560059 53.005299 167.970001 53.174 183.360001 53.624298 167.020004 54.119801 142.970001 54.217899 162.979996 54.243099 178.550003 54.572701 172.139999 54.702599 187.830002 55.537498 151.210007 55.605598 162.869995 55.754902 157.789993 55.941399 217.419998 56.324799 167.570007 56.414299 163.820007 56.5187 152.240005 57.043598 169.360001 57.177799 205.259995 57.179501 152.440002 57.761002 145.889999 58.197201 164.839996 58.420101 160.149994 58.460701 169.130005 58.6731 160.029999 58.9683 169.210007 59.067402 172.509995 59.173199 338.51001 59.239201 172.759995 59.408298 179.429993 59.470299 165.490005 59.507099 152.350006 59.5648 153.869995 59.609299 172.380005 59.617901 172.529999 60.1703 163.320007 60.278198 158.830002 61.4515 168.110001 61.644699 148.619995 61.9865 151.309998 62.0947 136.729996 62.1152 157.320007 62.174 156.0 62.632599 142.190002 62.785599 149.899994 63.2616 162.0 63.273899 149.460007 63.708302 203.550003 63.951801 212.869995 64.472801 178.309998 65.891701 147.119995 65.975098 152.889999 66.0084 152.490005 66.350197 165.580002 66.490997 186.309998 66.700302 159.529999 66.771599 162.929993 66.945503 152.059998 67.072197 168.410004 67.162903 170.880005 67.325302 162.919998 67.710899 176.350006 68.4104 171.429993 68.912804 159.580002 69.296097 145.199997 69.380302 163.289993 69.513603 186.139999 69.797897 152.559998 70.011703 192.970001 70.142502 143.759995 70.256798 162.350006 70.2883 171.279999 70.314003 168.179993 70.705002 172.330002 70.866501 152.210007 72.319504 163.919998 73.0746 141.630005 73.2565 150.179993 73.536903 154.449997 74.016403 158.449997 74.516899 144.279999 74.684998 158.300003 75.278503 176.5 75.290199 145.949997 75.674202 157.830002 76.305 192.929993 76.590599 159.880005 76.603798 172.229996 76.754898 187.020004 77.006897 166.839996 77.033699 164.820007 77.038803 356.350006 77.051201 142.259995 77.145203 193.460007 77.695801 185.259995 78.0858 187.039993 79.034401 169.990005 79.1129 163.080002 79.572899 164.410004 79.638199 182.279999 80.204803 166.919998 81.851898 180.589996 82.605202 156.550003 83.184898 161.740005 85.320297 164.589996 85.533798 176.770004 86.313904 163.399994 86.498802 183.949997 86.537498 149.300003 86.590202 152.470001 87.462303 186.020004 88.005798 168.830002 88.021301 17599.179688 88.432899 162.949997 88.780998 184.839996 88.835999 152.570007 89.042198 148.990005 89.3517 164.690002 89.892403 169.240005 90.045799 147.570007 90.412201 157.389999 90.475098 177.009995 91.0495 176.550003 91.054802 7418.310059 91.320999 172.690002 91.4552 169.100006 91.689102 172.270004 91.699799 144.630005 91.724197 158.479996 91.970398 188.520004 92.004997 156.529999 93.092903 156.410004 93.111 176.210007 93.272598 161.619995 94.647499 168.119995 94.912399 164.869995 95.469704 170.669998 95.790001 162.229996 95.894699 205.880005 96.812103 179.149994 97.974098 154.339996 98.7556 168.399994 99.156998 227.169998 99.347603 167.160004 101.238998 187.580002 101.6399 178.309998 101.760498 181.449997 102.103302 155.889999 102.2463 184.080002 103.054901 202.179993 103.755997 202.389999 104.271698 186.789993 104.794403 159.610001 105.069801 1100.400024 105.082802 173.360001 105.0886 189.509995 105.627403 168.320007 106.213898 140.559998 106.338898 171.679993 107.4757 159.199997 108.559402 157.070007 109.558502 165.75 109.921402 187.789993 111.288498 170.690002 111.441902 157.520004 111.775398 150.740005 111.860001 164.580002 112.495598 158.380005 112.945999 193.320007 113.124397 181.759995 113.486 159.479996 114.322304 193.470001 114.438698 180.410004 115.601997 169.339996 116.242104 169.850006 116.618401 162.350006 117.069801 1033.75 117.182899 165.520004 117.532501 169.300003 118.0653 1087.410034 119.202103 175.440002 121.376503 162.779999 121.484001 221.449997 121.886101 161.009995 122.697701 170.990005 123.026001 758.780029 123.482803 171.190002 125.442299 183.759995 125.869698 161.520004 127.033096 1226.589966 127.090599 174.460007 127.9953 178.369995 128.341095 182.820007 129.069901 8005.330078 129.496307 161.800003 129.550797 184.520004 129.554596 170.289993 130.357193 193.449997 130.616699 205.190002 130.724106 174.619995 132.371994 190.160004 132.659393 164.25 133.543793 209.449997 133.713898 156.259995 135.288803 162.729996 136.426498 161.660004 136.580399 142.710007 136.789398 167.490005 138.581696 155.470001 138.634399 176.029999 138.764801 175.910004 138.8526 182.179993 139.372894 177.360001 139.702896 176.020004 141.044296 181.779999 141.382599 152.589996 141.529007 175.339996 141.708496 170.410004 142.248398 186.839996 142.812195 165.759995 143.476501 186.979996 144.8069 158.179993 145.075806 8221.410156 146.000595 177.759995 146.058105 161.710007 146.096497 17307.570312 146.542007 159.279999 148.217499 168.339996 148.424896 162.419998 150.235703 175.940002 151.3965 156.380005 151.932205 177.850006 154.661499 160.080002 155.6203 194.570007 158.052505 186.869995 160.2547 180.570007 160.271194 233.410004 160.713104 207.449997 164.989395 156.110001 166.836899 164.419998 167.492996 178.399994 167.941193 180.800003 168.023193 169.309998 169.394394 182.149994 169.475204 168.100006 170.192902 156.770004 171.171997 160.339996 171.228302 198.029999 173.399307 197.630005 173.925003 191.850006 177.323105 225.029999 178.068497 112316.46875 178.086197 651.200012 178.842194 165.699997 179.827805 177.339996 181.755707 185.130005 181.801407 149.350006 183.189102 181.100006 185.076706 162.190002 186.188797 185.539993 188.052002 2759.969971 190.842804 162.270004 190.907394 174.229996 190.923004 194.020004 191.449997 191.770004 192.035507 181.410004 192.226395 172.559998 193.918106 183.350006 194.237 204.830002 196.302902 159.25 196.612503 175.710007 196.977493 169.089996 198.435104 194.940002 199.676895 159.190002 201.505005 164.210007 201.784805 177.460007 202.212708 166.809998 202.544205 165.460007 202.603104 202.809998 203.064301 207.539993 204.072205 1935.01001 204.354904 2408.030029 205.079498 7290339.0 205.098907 485.440002 205.807907 2413.879883 206.082306 76301.101562 207.964203 169.220001 208.898102 181.279999 209.409897 216.789993 211.797501 155.389999 212.739807 166.050003 214.194 158.869995 214.348907 155.860001 214.667297 187.270004 END IONS BEGIN IONS TITLE=CCMSLIB00013934308 PEPMASS=205.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levamisole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 INCHIAUX=HLFSDGLLUJUHTE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934308 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934308 SCANS=527 44.0494 9538.089844 52.917999 4658.910156 61.010601 20746.189453 86.005898 4960.370117 88.0214 209190.09375 91.054298 75705.34375 103.054398 8682.009766 105.069801 71664.59375 117.057404 14504.75 117.069801 102055.4375 118.065102 93886.429688 119.085403 8263.099609 123.026199 100632.75 127.032501 12956.459961 128.061996 12536.209961 129.069901 197719.65625 130.065094 5536.939941 131.072906 25997.449219 132.080795 5730.609863 135.026398 15438.480469 144.080795 33927.789062 145.076096 111847.351562 146.060196 6769.399902 146.096497 267611.28125 150.037201 33045.789062 178.068497 1694042.25 179.071503 14877.519531 188.052902 44030.210938 205.079498 4054890.5 206.082306 41559.441406 END IONS BEGIN IONS TITLE=CCMSLIB00013934309 PEPMASS=205.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levamisole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 INCHIAUX=HLFSDGLLUJUHTE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934309 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934309 SCANS=528 61.010601 106591.453125 88.0215 208720.765625 91.054199 635705.25 103.054199 91073.4375 105.069901 276754.90625 115.054199 65960.960938 117.057404 124031.46875 117.069901 385879.1875 118.065102 375857.34375 123.026299 892211.0625 128.062103 136069.765625 129.069901 430896.96875 130.065094 67327.101562 131.072998 112977.242188 132.080795 70824.40625 135.026306 91371.703125 144.080902 109321.757812 145.076096 105605.15625 146.096497 259046.84375 150.037292 139335.53125 178.068604 2037938.375 205.079605 829991.125 END IONS BEGIN IONS TITLE=CCMSLIB00013934310 PEPMASS=205.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levamisole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 INCHIAUX=HLFSDGLLUJUHTE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934310 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934310 SCANS=529 44.979099 104269.132812 61.010399 142600.8125 79.054001 115991.15625 88.021301 96244.226562 91.054001 1686420.0 95.048897 66267.929688 103.054001 272081.03125 104.061798 57875.960938 105.069702 325895.59375 115.054001 219149.234375 117.057098 282741.625 117.069702 322008.28125 118.064903 370917.96875 123.0261 1137319.25 128.061905 332328.1875 129.069702 243574.71875 130.065002 217567.8125 131.0728 127480.273438 132.080597 109409.046875 135.026199 93845.242188 144.080704 105110.3125 146.096405 67158.023438 150.037094 87130.601562 178.068497 584073.25 205.079605 75654.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013934311 PEPMASS=205.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levamisole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 INCHIAUX=HLFSDGLLUJUHTE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934311 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934311 SCANS=530 42.033699 34238.648438 44.0494 27364.740234 44.979198 181124.4375 51.0229 18521.839844 52.917599 7403.209961 52.9188 9232.5 58.9949 55535.390625 59.990101 51009.269531 60.002701 18285.240234 61.010502 98837.453125 65.038399 90588.8125 68.0494 10006.910156 74.005798 36186.140625 77.038399 177102.296875 78.046303 40592.949219 79.0541 163562.859375 86.005798 28595.359375 88.0215 42027.851562 89.038498 12276.389648 90.046303 39017.550781 91.0541 2351257.5 92.057198 12038.790039 92.062599 7779.439941 95.049004 221578.84375 102.046303 16584.900391 103.032501 17241.150391 103.054199 367811.59375 104.0494 30176.279297 104.061996 84292.929688 105.044701 39785.75 105.069801 218300.1875 106.065102 33591.238281 115.054199 277050.71875 116.0494 9078.679688 116.062103 9406.070312 117.057297 337503.46875 117.069801 137346.828125 118.065102 189267.890625 119.072998 9226.330078 119.085602 5697.910156 120.080803 20552.300781 123.026299 523316.40625 127.054298 56589.210938 128.050003 44424.089844 128.062103 374019.5 129.069901 74562.742188 130.065201 347233.125 131.072906 70635.226562 132.080795 54467.441406 135.026306 37972.789062 143.072998 9342.599609 144.080795 56511.46875 145.064896 42190.789062 146.060104 11742.860352 146.096497 10208.150391 148.021698 14926.379883 150.037292 18854.339844 155.060501 19897.339844 178.068695 73169.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013934312 PEPMASS=205.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levamisole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 INCHIAUX=HLFSDGLLUJUHTE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934312 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934312 SCANS=531 42.033699 31352.060547 44.049301 28110.089844 44.979198 188398.484375 51.0228 69239.726562 58.994801 57122.691406 59.990101 67835.492188 61.010399 61263.640625 65.038399 297363.84375 77.038399 336372.875 78.046204 89119.84375 79.054001 150641.015625 89.038399 45380.808594 90.046204 84838.679688 91.054001 2382096.0 95.048897 400721.09375 102.046204 38402.820312 103.0541 355878.375 104.061897 67612.421875 105.044601 72012.210938 105.069702 103315.507812 115.0541 240491.09375 117.057198 278738.0625 117.069603 41562.011719 118.065002 79858.328125 123.026199 137605.859375 127.0541 53640.0 128.050003 25683.189453 128.061905 327996.21875 130.065094 359849.28125 131.0728 28031.740234 144.080704 26086.800781 145.064697 30033.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013934313 PEPMASS=205.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Levamisole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 INCHIAUX=HLFSDGLLUJUHTE-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934313 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934313 SCANS=532 44.979099 118688.210938 50.0149 36814.660156 51.022701 219180.65625 58.994801 42474.210938 59.990002 61609.050781 61.010399 73260.382812 63.022701 37752.261719 65.0383 313211.65625 77.0383 271963.5 78.046204 63881.011719 79.054001 91838.898438 88.021301 55553.039062 89.0383 73532.273438 90.046204 47131.511719 91.054001 1461008.375 95.048897 253160.015625 102.046204 38393.640625 103.054001 236114.625 104.061897 41136.96875 105.044502 47433.738281 105.069702 155855.546875 115.054001 165484.375 117.057098 193628.65625 117.069702 156143.140625 118.064903 179830.75 123.0261 496006.59375 127.0541 36914.808594 128.061905 228773.125 129.069702 124830.84375 130.065002 205147.234375 131.0728 59673.621094 132.080597 47595.921875 135.026093 42849.511719 144.080704 54414.25 146.096405 44530.46875 147.699905 34762.46875 150.037094 46838.191406 178.068497 410901.15625 205.079498 80665.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013934314 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxantel_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=CC(O)=CC=C1 INCHI=InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+ INCHIAUX=VRYKTHBAWRESFI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934314 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934314 SCANS=533 52.916901 1916.119995 52.9175 3452.699951 52.917999 5625.009766 52.918499 3667.129883 52.919201 5379.430176 52.9198 2292.439941 70.064903 2285.149902 217.133606 5620182.0 217.923599 769.289978 218.0383 1134020.25 218.062607 816.51001 218.136795 58883.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013934315 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxantel_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=CC(O)=CC=C1 INCHI=InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+ INCHIAUX=VRYKTHBAWRESFI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934315 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934315 SCANS=534 42.033699 22764.330078 44.049301 43396.53125 52.917 2460.679932 52.917999 1565.099976 52.918701 7300.089844 52.919399 916.909973 58.064999 2043.829956 69.044601 2689.080078 70.064903 145060.515625 72.076698 433.519989 72.080597 67809.4375 107.049103 2777.77002 108.044296 2977.919922 111.091599 5001.120117 118.065002 19023.859375 131.048996 38707.0 132.080704 16051.259766 133.064606 3556.47998 136.099503 24323.939453 146.059998 44369.679688 147.054794 3108.149902 148.076096 2214.350098 160.075699 143975.453125 160.0896 478.98999 174.066605 840.960022 174.091705 3095.350098 176.106796 713.619995 185.057693 596.690002 187.123795 1185.939941 189.102097 3203.919922 189.138596 8496.660156 190.043106 3523.429932 191.027298 72317.296875 215.117798 438.779999 216.342896 1326.02002 217.133606 4193490.75 217.927994 1630.579956 218.0383 822931.0625 218.062698 552.77002 218.136795 42167.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013934316 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxantel_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=CC(O)=CC=C1 INCHI=InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+ INCHIAUX=VRYKTHBAWRESFI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934316 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934316 SCANS=535 41.038502 15917.790039 42.031898 1697.079956 42.033798 137385.28125 43.054199 1707.390015 44.047401 791.51001 44.0494 219723.375 52.917801 14066.139648 52.919498 6868.589844 53.038502 1100.880005 56.0494 2563.879883 57.057201 2027.439941 58.064999 8528.410156 68.0131 1765.550049 68.0494 3798.610107 69.044601 44305.339844 70.060997 790.080017 70.065002 322501.0625 72.080704 132743.4375 80.049301 21292.650391 81.033401 7681.959961 82.065002 1340.319946 84.080704 13415.089844 85.075897 3710.050049 91.054199 16880.759766 103.054199 19580.880859 105.069801 13531.860352 107.049103 39869.089844 108.044296 43451.429688 111.001099 6061.459961 111.091599 15949.019531 115.054298 15184.860352 117.057404 13686.469727 118.065102 350659.15625 118.074799 2190.790039 119.049301 9006.69043 120.056999 2878.600098 121.065002 6358.100098 121.075798 2744.73999 123.091797 1831.199951 130.065094 3426.73999 131.049194 339525.6875 132.044296 14098.040039 132.080795 298878.0625 133.053894 1992.920044 133.064804 50581.039062 133.075195 842.039978 134.047394 1661.380005 134.060104 7961.029785 136.099503 77147.726562 139.086594 1286.949951 142.065201 43692.828125 145.064804 3428.639893 146.059998 299606.15625 147.055206 108421.65625 147.067902 1859.26001 147.080002 1532.469971 148.075699 23467.810547 149.1073 2292.600098 157.065002 1026.410034 159.055298 10577.269531 159.067703 1001.960022 160.075806 651233.4375 161.079407 1969.689941 161.107407 1125.800049 162.091507 5241.839844 163.032394 2844.949951 172.075394 1380.5 173.058395 2415.360107 173.107498 940.849976 174.066101 13990.599609 174.091599 8753.05957 174.115005 3211.939941 176.107193 6956.549805 185.058304 9439.370117 186.066299 3644.850098 187.086899 3087.919922 187.123093 5507.589844 189.102402 16099.169922 189.138702 23578.599609 190.021896 1675.97998 190.043304 11738.049805 191.027298 414658.21875 199.123398 1319.540039 200.027603 2075.550049 201.102798 2408.969971 202.110397 2294.879883 215.117706 2829.879883 217.133606 1513126.0 218.0383 351826.59375 218.136795 14240.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934317 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxantel_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=CC(O)=CC=C1 INCHI=InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+ INCHIAUX=VRYKTHBAWRESFI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934317 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934317 SCANS=536 42.033699 148746.65625 44.0494 232274.46875 69.044601 68627.023438 70.065002 135945.015625 72.080597 42633.21875 80.049301 60925.96875 81.033302 58500.671875 91.0541 189935.359375 103.0541 169486.5625 105.069801 69238.453125 107.049004 69509.5 108.044296 97432.71875 115.0541 85580.578125 117.057198 148729.609375 118.065002 910013.1875 119.049103 45689.28125 128.049393 32369.369141 131.049103 676087.375 132.044296 39650.25 132.080704 716659.9375 133.064697 72145.257812 136.099503 40605.839844 142.065094 95508.929688 146.059998 324031.3125 147.055298 389873.71875 160.075699 392474.0 191.027405 305395.71875 217.133698 170975.296875 218.038406 52448.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013934318 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxantel_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=CC(O)=CC=C1 INCHI=InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+ INCHIAUX=VRYKTHBAWRESFI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934318 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934318 SCANS=537 42.0336 105622.820312 44.049301 160697.515625 53.038399 38285.050781 65.0383 57931.101562 68.012802 58422.0 69.044502 60191.460938 70.064903 50053.199219 77.0383 45447.800781 79.053902 53144.101562 80.049202 75944.179688 81.033203 125967.5625 90.046204 31059.349609 91.054001 749384.0 95.048897 57331.621094 103.054001 408215.625 104.049202 31948.650391 105.069702 105540.960938 107.048897 65382.421875 108.044197 87816.640625 115.054001 163205.796875 116.049301 39706.25 117.057098 465041.3125 118.064903 837002.625 119.048897 87547.007812 119.060097 27877.279297 120.044197 65723.679688 128.049301 87885.601562 130.065002 48684.949219 131.048996 502008.75 131.072693 38115.019531 132.044205 31615.080078 132.080597 497184.09375 133.064606 32584.359375 134.047302 27935.990234 142.065002 57604.121094 145.052094 70469.4375 146.059906 156170.4375 147.055206 367692.28125 159.055206 24099.660156 160.075607 90033.890625 191.027405 70170.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013934319 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxantel_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=CC(O)=CC=C1 INCHI=InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+ INCHIAUX=VRYKTHBAWRESFI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934319 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934319 SCANS=538 42.033699 74533.078125 44.049301 112169.5625 53.038502 65689.882812 65.038399 260991.859375 68.013 79463.117188 69.044502 42377.199219 70.064903 26513.689453 77.038399 119917.5 79.054001 62772.941406 80.0494 66151.429688 81.033401 143646.90625 89.038399 41977.621094 90.046204 140607.984375 91.0541 1209235.0 95.049004 149146.515625 101.038498 42808.191406 103.0541 429420.96875 104.0494 34179.371094 105.044601 29433.109375 105.069801 70931.679688 107.049004 40605.929688 108.044403 44555.589844 115.0541 152657.625 116.0494 84788.273438 117.057198 642178.875 118.065002 397758.34375 119.049103 80733.710938 119.060303 30954.019531 120.044502 77027.9375 128.049393 73311.367188 129.044693 32719.699219 130.065094 54940.601562 131.049103 203103.5625 131.072906 44104.238281 132.080704 160442.65625 145.0522 63911.191406 146.059998 47358.019531 147.055496 148708.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013934320 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxantel_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=CC(O)=CC=C1 INCHI=InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/b7-6+ INCHIAUX=VRYKTHBAWRESFI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934320 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934320 SCANS=539 42.033699 84406.40625 44.0494 128704.257812 51.0228 72099.09375 53.038399 41131.660156 63.0228 42971.808594 65.038399 299390.53125 68.012901 47999.011719 69.044601 42120.519531 70.065002 86813.703125 72.080597 30334.390625 75.022797 51942.761719 77.038399 97568.09375 79.0541 29123.480469 80.049202 44298.871094 81.033203 74943.8125 89.038498 166575.234375 90.046303 111505.9375 91.0541 547532.1875 95.049004 85650.648438 103.0541 200438.6875 105.069801 44561.949219 107.049103 37490.03125 108.044197 45218.011719 115.054199 86653.023438 116.0494 65346.449219 117.057198 297973.65625 118.065102 429880.84375 119.049103 43223.890625 120.044296 30975.240234 128.049393 36073.46875 130.065094 32162.400391 131.049103 308755.5625 132.080704 293877.25 133.064697 30589.619141 142.065094 38429.328125 145.0522 29912.160156 146.059998 161278.234375 147.055206 172589.671875 160.075699 226116.515625 191.027405 164044.15625 217.133698 222363.5625 218.038406 57765.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013934321 PEPMASS=279.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethazine; Sulfadimidine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ASWVTGNCAZCNNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934321 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934321 SCANS=540 52.917099 563.929993 52.917599 10155.959961 52.9188 11118.009766 52.919399 829.26001 52.919899 3907.790039 61.7117 552.289978 71.134201 672.099976 92.0495 33432.269531 92.055397 712.27002 94.065102 9398.580078 108.044403 57624.761719 110.060097 4626.149902 122.071404 650.450012 123.079903 2301.01001 124.086998 278803.25 154.677994 1152.160034 156.011398 241765.6875 174.021896 29104.929688 186.0336 8098.540039 204.043793 824107.0625 213.113693 24121.119141 279.091187 1365416.875 280.093292 1938.01001 END IONS BEGIN IONS TITLE=CCMSLIB00013934322 PEPMASS=279.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethazine; Sulfadimidine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ASWVTGNCAZCNNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934322 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934322 SCANS=541 42.034199 492.470001 52.916599 2557.600098 52.9179 9259.929688 52.919201 8631.610352 52.920502 1481.170044 65.038498 17934.390625 80.0495 1884.359985 81.044701 9180.370117 92.043602 565.570007 92.0494 456617.59375 93.057198 17108.900391 94.065102 21929.759766 95.060303 24058.539062 108.044296 604716.8125 110.059998 27422.179688 120.055603 4986.549805 122.071297 58570.648438 123.079201 16576.099609 124.0774 846.22998 124.086899 1106209.0 125.070801 5684.720215 154.663696 512.75 154.676407 572.080017 156.011398 708837.6875 157.014999 551.820007 163.081604 466.809998 174.021896 5727.759766 186.033203 390223.75 204.043793 667154.9375 213.113602 95455.171875 213.136795 860.099976 215.129196 3393.889893 279.091187 84853.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013934323 PEPMASS=279.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethazine; Sulfadimidine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ASWVTGNCAZCNNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934323 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934323 SCANS=542 52.918098 12510.719727 52.9193 8259.129883 54.033699 7970.839844 65.038399 110458.71875 68.049301 15273.849609 80.0494 20110.269531 81.044601 57142.5 82.065002 6398.669922 92.049301 1087847.25 93.057198 34556.070312 94.065102 12609.179688 95.060303 155493.59375 96.0681 8440.099609 105.044701 6633.649902 107.060303 9753.75 108.044296 1098100.25 110.059998 123969.101562 120.055603 11069.139648 122.071198 159256.203125 123.079002 33146.378906 124.086899 1230016.0 125.0709 36692.378906 156.011307 201213.703125 186.033203 111922.070312 196.087006 6332.189941 204.043793 177123.3125 213.113602 76209.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013934324 PEPMASS=279.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethazine; Sulfadimidine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ASWVTGNCAZCNNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934324 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934324 SCANS=543 65.0383 380366.84375 68.049202 33878.230469 80.049202 106597.976562 81.044502 55749.648438 82.064903 33214.679688 92.049301 1103720.875 93.057098 43071.96875 95.060097 184725.5625 96.068001 30791.609375 107.060204 48524.480469 108.044197 963957.5625 110.059799 166929.65625 122.071098 62965.078125 123.078903 24031.009766 124.0868 996875.625 125.070801 101155.78125 213.113602 31440.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013934325 PEPMASS=279.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethazine; Sulfadimidine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ASWVTGNCAZCNNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934325 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934325 SCANS=544 42.033699 25085.880859 54.0336 30324.990234 65.0383 747989.0625 66.0336 43179.859375 67.028801 44908.621094 68.049202 36577.660156 80.049202 286502.09375 81.044502 28352.679688 82.064903 73692.359375 92.049301 726315.8125 93.057098 45063.738281 95.060204 117845.539062 96.068001 38901.398438 107.060204 102123.273438 108.044197 639003.9375 110.059799 108674.429688 124.0868 584114.875 125.070801 158090.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013934326 PEPMASS=279.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethazine; Sulfadimidine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ASWVTGNCAZCNNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934326 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934326 SCANS=545 42.0336 43250.691406 52.919102 13771.519531 53.038399 40981.21875 54.0336 28818.609375 65.0383 947456.0 66.0336 73705.59375 67.028801 102814.101562 68.049202 28045.189453 80.049202 435733.21875 82.064903 86137.898438 83.060097 14626.019531 92.049202 344841.34375 93.057098 39043.75 95.060097 82215.617188 96.067902 29564.230469 107.060204 104996.4375 108.044197 336744.53125 110.059799 45234.199219 124.0867 237139.875 125.070801 132422.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013934327 PEPMASS=279.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfamethazine; Sulfadimidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 INCHI=InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ASWVTGNCAZCNNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934327 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934327 SCANS=546 53.038399 48713.589844 54.033699 20038.300781 65.038399 543200.875 66.0336 37985.691406 67.0289 87454.96875 68.049301 22938.810547 80.049202 260594.015625 81.044502 29681.199219 82.064903 43483.429688 92.049301 631607.25 93.057098 32361.669922 95.060204 128425.828125 96.068001 20288.349609 107.060204 49701.398438 108.044296 601264.75 110.059898 109066.84375 122.071198 58346.511719 123.079002 14534.150391 124.0868 614396.4375 125.0709 90356.476562 147.664993 14796.900391 147.673904 22386.939453 147.696304 24452.029297 147.704895 21447.240234 156.011398 60513.601562 186.033295 27807.410156 204.0439 70637.0625 213.113693 41074.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013934328 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadoxine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC INCHI=InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=PJSFRIWCGOHTNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934328 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934328 SCANS=547 51.560299 400.049988 52.917099 2753.719971 52.917999 13279.75 52.9188 4282.129883 52.919601 7420.669922 52.9202 652.119995 65.038597 1423.609985 67.328598 368.23999 70.622299 433.160004 83.590103 398.649994 84.632401 440.519989 92.0494 72426.578125 93.057404 797.289978 108.044296 150080.375 110.059998 11442.410156 120.055603 1173.560059 124.0215 2631.850098 126.066803 708.01001 140.045502 19289.0 149.443497 383.630005 154.061203 13709.980469 154.662796 749.419983 154.677505 775.929993 155.069107 19303.849609 156.011398 891875.9375 156.061401 648.849976 156.076797 251813.65625 157.014603 1535.130005 202.456207 404.279999 218.022995 38597.878906 218.048401 405.820007 245.103394 66508.859375 311.080902 1183543.375 312.083008 9423.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934329 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadoxine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC INCHI=InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=PJSFRIWCGOHTNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934329 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934329 SCANS=548 45.044701 592.869995 52.917198 3412.25 52.918098 2206.679932 52.9189 1296.609985 52.919701 2967.75 52.920399 454.869995 65.038498 28290.619141 77.874001 289.51001 80.036903 306.880005 80.0495 3772.469971 88.598099 296.690002 89.0709 646.469971 92.0494 711095.625 93.051697 339.089996 93.057198 25568.230469 94.065002 491.350006 99.055298 713.469971 108.044296 1015813.875 109.047798 1468.400024 109.0634 8270.650391 110.059998 38845.511719 113.0345 3445.110107 120.055603 8611.790039 124.0215 12825.700195 125.058403 5856.77002 126.066101 19376.599609 127.050201 22485.210938 138.030304 1214.23999 140.045395 219911.546875 141.053207 7988.22998 154.061203 153970.265625 154.662994 812.429993 154.677002 508.929993 155.069 92723.546875 156.011398 1446851.125 156.076797 975662.0625 156.091507 338.089996 157.014496 4171.640137 157.079895 2156.949951 158.071396 1464.27002 170.056107 3120.790039 173.058395 18432.419922 176.082306 754.929993 201.076797 894.570007 212.069397 2358.399902 218.023102 69195.070312 230.080093 26454.730469 232.095398 1071.390015 236.034302 858.809998 245.1035 134130.734375 245.130295 792.26001 247.119507 1899.880005 311.081085 76533.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013934330 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadoxine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC INCHI=InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=PJSFRIWCGOHTNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934330 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934330 SCANS=549 45.044498 14081.669922 52.917099 3977.899902 52.918098 9929.219727 52.9193 11241.5 56.0494 3732.830078 65.038399 129733.648438 67.029099 5858.129883 72.044296 4752.060059 80.036697 4471.669922 80.049301 23274.119141 82.028702 4725.680176 89.0709 7815.200195 92.049301 1406759.625 93.057198 44647.421875 99.055199 13195.740234 108.044296 1505440.25 109.063301 11295.290039 110.059998 152499.15625 112.0504 12030.580078 113.034401 17541.310547 120.055603 16359.650391 124.0215 13446.94043 124.050598 9649.070312 125.058403 30928.400391 126.066101 39433.828125 127.050301 63958.609375 138.0298 10039.790039 140.045395 299529.96875 141.053299 85459.851562 154.061203 289438.625 155.069 38450.558594 156.011505 325739.90625 156.040802 7903.609863 156.076904 767989.4375 173.058594 81282.648438 201.077393 13178.610352 212.069595 18829.849609 218.023407 11734.110352 230.080307 32041.910156 245.103806 22409.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013934331 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadoxine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC INCHI=InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=PJSFRIWCGOHTNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934331 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934331 SCANS=550 45.044498 37813.140625 65.038399 396042.4375 67.0289 26136.380859 68.012901 16053.679688 80.049301 104571.570312 82.028603 18079.119141 92.049301 1325898.75 93.057098 54642.519531 99.055199 27890.740234 108.044296 1218158.0 110.059898 199795.953125 112.0504 47344.261719 113.034401 57829.160156 124.050499 28542.890625 125.058296 33404.300781 126.066101 38002.648438 127.050102 38767.839844 138.0298 16909.070312 140.045395 157476.28125 141.053207 169863.875 154.061096 240490.203125 156.011398 32243.630859 156.076797 330949.15625 173.058395 72255.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013934332 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadoxine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC INCHI=InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=PJSFRIWCGOHTNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934332 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934332 SCANS=551 42.0336 15322.5 45.044498 44077.570312 56.049301 13392.080078 57.044498 14285.370117 58.0285 15708.160156 65.0383 739531.3125 67.0289 49792.53125 68.012802 48026.238281 72.044197 20108.349609 80.049202 260902.9375 81.044502 21118.75 82.028503 37421.238281 85.039398 19371.740234 92.049301 885775.5 93.057098 56375.660156 95.0476 21282.070312 96.007797 15229.240234 99.055099 25816.039062 108.044197 806537.0625 110.023399 24240.099609 110.034798 23831.050781 110.059898 136701.796875 111.018799 21275.050781 112.0504 74576.34375 113.034401 63302.25 113.058197 25475.830078 118.052498 14789.099609 123.042603 13520.629883 124.050499 31549.199219 125.058296 16052.599609 126.066101 26128.189453 127.050201 14643.879883 132.055603 13191.5 140.045395 53573.308594 141.053207 115454.523438 145.0634 21887.220703 154.061096 115567.273438 156.076797 84834.976562 173.058395 28589.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013934333 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadoxine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC INCHI=InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=PJSFRIWCGOHTNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934333 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934333 SCANS=552 42.033699 24877.910156 45.044498 40052.871094 52.917702 14732.150391 53.038399 26735.400391 57.044601 18204.070312 58.028599 21703.279297 65.038399 1014834.25 67.0289 73565.617188 68.012901 98965.867188 72.044197 17471.019531 80.049301 427990.71875 81.044502 24907.130859 82.028503 56381.238281 85.039398 20602.150391 92.049301 480479.3125 93.057098 52710.308594 95.023804 19369.529297 95.047699 23840.599609 96.007797 16921.5 99.055099 15923.830078 108.044296 463496.6875 110.023499 25251.810547 110.034798 26092.119141 110.059898 65406.210938 111.018799 27768.759766 112.0504 76264.820312 113.034401 37348.210938 113.058197 24825.089844 118.052498 27308.550781 124.050499 19584.310547 132.055603 22863.109375 140.045395 19158.949219 141.053207 42431.71875 144.055603 14360.790039 145.063507 15180.19043 154.061096 37645.628906 156.076797 13652.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013934334 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfadoxine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC INCHI=InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=PJSFRIWCGOHTNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934334 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934334 SCANS=553 53.038399 28076.689453 65.038399 551270.125 67.0289 51796.988281 68.012901 61521.421875 80.049301 245193.484375 82.028603 31722.730469 92.049301 823242.1875 93.057198 44556.320312 108.044296 851730.875 110.059898 140279.09375 112.0504 42689.53125 113.034401 34796.628906 126.066101 24688.75 127.050201 29062.929688 140.045395 144419.5 141.053207 91397.429688 154.061096 183645.84375 156.011398 130906.226562 156.076797 357588.40625 173.058395 56936.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013934335 PEPMASS=699.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neospiramycine I_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C INCHI=InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1 INCHIAUX=SUBWVHAACKTENX-OMFXSZDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934335 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934335 SCANS=554 52.917198 13055.339844 52.918701 18108.699219 52.919998 7956.410156 98.096199 2549.800049 132.1017 5579.140137 142.122604 116739.296875 154.6604 1000.450012 154.677902 1999.640015 156.1017 6360.089844 160.133194 2765.310059 174.112503 123368.4375 192.122803 1049.290039 END IONS BEGIN IONS TITLE=CCMSLIB00013934336 PEPMASS=699.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neospiramycine I_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C INCHI=InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1 INCHIAUX=SUBWVHAACKTENX-OMFXSZDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934336 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934336 SCANS=555 52.917198 16874.710938 52.9189 12686.200195 52.920101 6981.109863 52.9212 644.880005 58.064999 3698.320068 84.080498 7059.779785 88.075401 22412.689453 98.0961 29383.009766 100.0755 10014.530273 101.083298 3861.179932 114.091301 4944.47998 115.099098 3367.120117 116.070396 20211.900391 126.0914 1070.069946 132.1017 17270.619141 142.122498 68755.578125 154.662003 1023.309998 154.677994 3045.25 156.101898 32983.191406 174.112503 249136.015625 175.116196 988.849976 589.178528 674.789978 END IONS BEGIN IONS TITLE=CCMSLIB00013934337 PEPMASS=699.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neospiramycine I_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C INCHI=InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1 INCHIAUX=SUBWVHAACKTENX-OMFXSZDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934337 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934337 SCANS=556 41.038502 3260.780029 44.049301 2177.360107 52.9175 19174.140625 52.919102 13089.469727 52.919998 4736.5 58.064899 12110.169922 59.049 5486.060059 69.033501 779.940002 70.065002 1271.48999 73.052002 6297.589844 84.080498 8138.350098 85.028198 1291.910034 87.0439 2885.840088 88.07 1270.069946 88.075401 78592.5 97.064598 1324.969971 98.090103 1110.359985 98.096199 44607.320312 100.075401 12003.429688 101.083298 5454.669922 112.075302 1454.5 114.091103 12829.599609 115.0989 6301.27002 116.070396 33878.46875 126.0914 2517.439941 132.101807 7485.529785 142.122498 32309.849609 154.661194 5243.580078 156.101898 17753.810547 174.112396 56176.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013934338 PEPMASS=699.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neospiramycine I_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C INCHI=InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1 INCHIAUX=SUBWVHAACKTENX-OMFXSZDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934338 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934338 SCANS=557 41.038399 9446.259766 44.049301 3655.530029 52.916901 4735.470215 52.917999 12509.700195 52.919201 15516.040039 52.9202 3001.669922 58.064899 18184.740234 59.048901 9860.570312 70.065002 2662.780029 73.051903 16575.970703 84.080498 5893.700195 85.028297 1123.939941 86.059998 999.22998 87.043999 3752.830078 88.07 1632.959961 88.075401 97761.226562 97.064796 1936.48999 98.0597 845.609985 98.090202 659.549988 98.096199 39498.820312 100.0755 10251.620117 101.083504 3269.469971 114.091202 10011.879883 115.098801 3005.879883 116.070396 18632.880859 132.1017 1750.780029 142.122604 13937.860352 154.661102 2772.419922 154.678207 3896.090088 156.101593 2892.320068 174.112396 6890.970215 180.343399 674.77002 412.762512 653.799988 578.424377 659.119995 END IONS BEGIN IONS TITLE=CCMSLIB00013934339 PEPMASS=699.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neospiramycine I_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C INCHI=InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1 INCHIAUX=SUBWVHAACKTENX-OMFXSZDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934339 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934339 SCANS=558 41.038399 8596.740234 44.049301 4090.100098 52.917099 8821.80957 52.918499 14645.919922 52.9198 8255.620117 58.064899 19647.449219 59.048901 8644.269531 70.064903 3337.129883 73.051903 23212.839844 84.080498 3878.610107 86.059898 1181.380005 87.043503 827.909973 88.070099 1594.359985 88.075401 82876.1875 98.0961 32134.099609 100.0755 6955.120117 114.091103 5081.259766 116.070396 7292.850098 142.122406 4821.120117 147.663101 1990.73999 147.673096 3660.469971 147.681 1003.27002 147.695297 3661.340088 147.704895 4085.639893 154.677902 4016.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013934340 PEPMASS=699.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neospiramycine I_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C INCHI=InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1 INCHIAUX=SUBWVHAACKTENX-OMFXSZDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934340 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934340 SCANS=559 41.038399 11475.089844 44.049301 5340.459961 52.917198 11320.070312 52.918999 16057.099609 52.919899 6742.22998 58.064899 20998.669922 59.049 4904.180176 70.064903 6017.0 73.051903 41020.378906 84.080597 3767.149902 88.075401 63598.710938 98.096199 27712.779297 100.0755 5603.580078 116.070297 1540.930054 154.677902 2640.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013934341 PEPMASS=699.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Neospiramycine I_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C INCHI=InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1 INCHIAUX=SUBWVHAACKTENX-OMFXSZDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934341 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934341 SCANS=560 73.051903 21680.029297 84.080498 14234.839844 88.075401 123995.882812 98.0961 77544.320312 100.075401 20491.859375 114.091202 20040.509766 116.070396 46228.910156 132.1017 22372.140625 142.122498 101931.78125 147.670105 13075.30957 147.675995 8684.69043 147.679993 10117.919922 147.696106 11072.389648 147.702499 13460.44043 156.101807 46561.648438 174.112396 346566.25 540.318726 8422.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013934342 PEPMASS=316.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxfendazole; Fenbendazol sulfoxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)S(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=BEZZFPOZAYTVHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934342 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934342 SCANS=561 52.917999 9936.700195 52.919201 12026.530273 159.042694 12425.719727 191.068802 186129.0625 207.063904 7901.52002 239.036301 11331.070312 284.048706 92181.296875 299.071991 8945.139648 316.075104 634974.0 317.077698 5040.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013934343 PEPMASS=316.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxfendazole; Fenbendazol sulfoxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)S(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=BEZZFPOZAYTVHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934343 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934343 SCANS=562 77.025803 258179.765625 104.036697 348414.125 105.044502 47932.621094 131.047699 368118.53125 159.042603 2046211.625 175.037506 73552.632812 191.068893 285663.0625 207.009598 169134.921875 266.038391 109681.5 267.046387 90539.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013934344 PEPMASS=316.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxfendazole; Fenbendazol sulfoxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)S(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=BEZZFPOZAYTVHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934344 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934344 SCANS=563 44.100601 7783.129883 46.7062 8981.910156 53.039902 8619.75 56.239399 7473.390137 62.5518 11825.160156 75.5336 8016.970215 91.874298 8264.709961 102.990501 9730.950195 125.005501 63074.828125 133.063797 22523.5 159.042603 1019764.25 172.541199 9741.330078 174.029297 15682.94043 175.037506 106636.890625 191.068802 2135619.0 207.009705 98859.84375 207.063599 95017.726562 216.365295 9955.280273 239.035706 150883.1875 267.045685 46316.429688 274.159607 9224.660156 284.048492 572199.875 299.072388 93627.648438 316.075012 135385.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013934345 PEPMASS=316.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxfendazole; Fenbendazol sulfoxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)S(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=BEZZFPOZAYTVHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934345 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934345 SCANS=564 43.5355 8995.519531 52.9184 22795.060547 63.8251 11147.379883 77.215698 8707.679688 90.463699 10035.580078 97.010902 11977.759766 125.005798 33545.699219 128.381699 8286.660156 131.048096 12933.860352 146.036301 9516.799805 146.071198 24017.710938 151.571106 8456.889648 159.042801 1516772.875 175.037704 81051.570312 181.0746 9701.419922 191.069 358910.21875 207.009796 144671.796875 239.035095 29816.0 266.039307 17262.259766 267.045685 73575.203125 284.049103 22699.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013934346 PEPMASS=316.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxfendazole; Fenbendazol sulfoxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)S(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=BEZZFPOZAYTVHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934346 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934346 SCANS=565 52.919201 19218.369141 58.3195 8144.819824 76.4272 10544.089844 78.663101 7999.589844 84.137604 9113.540039 97.0103 13824.349609 101.929398 9301.080078 103.041199 15480.950195 104.036797 26459.789062 118.052498 22600.310547 119.060303 24484.160156 125.005501 17325.710938 131.047806 147059.03125 146.071396 28605.480469 147.042801 34493.648438 154.663101 9722.5 159.042694 2117605.75 175.037506 59322.070312 191.068893 72030.632812 207.009796 121827.257812 228.514297 8757.950195 266.039093 55006.121094 267.046509 21156.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013934347 PEPMASS=316.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxfendazole; Fenbendazol sulfoxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)S(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=BEZZFPOZAYTVHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934347 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934347 SCANS=566 40.740601 7068.569824 77.025703 36930.199219 79.041397 22249.029297 97.010101 11649.099609 103.041199 44224.871094 104.036697 229359.65625 105.044098 12727.94043 116.036797 10535.919922 118.0522 21461.759766 119.0476 26091.320312 119.060501 16015.900391 130.040207 15422.25 131.047699 487520.28125 146.071304 23065.650391 147.042404 34814.910156 147.054794 12047.110352 147.668198 23951.75 147.678406 27132.119141 147.700195 26264.619141 147.710297 16263.370117 159.042694 1666529.375 169.406403 10920.410156 175.037292 12012.040039 187.256104 9450.480469 190.006897 13692.769531 207.009705 35286.769531 266.038208 46058.640625 295.207214 8644.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013934348 PEPMASS=316.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxfendazole; Fenbendazol sulfoxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=CC(=C2)S(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=BEZZFPOZAYTVHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934348 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934348 SCANS=567 49.5718 9416.299805 50.0149 23075.619141 52.030399 20893.859375 52.9184 20690.660156 59.335098 9144.669922 67.041603 13712.290039 69.0084 10389.870117 70.007797 9131.370117 76.017899 26424.210938 77.025703 409114.5 77.038399 17983.060547 78.033798 15240.599609 79.041397 109415.578125 87.195602 9827.429688 90.033501 16427.75 91.041397 41387.050781 92.036499 35458.371094 92.049698 10792.75 93.044899 13966.429688 95.036301 50097.851562 95.048897 12498.0 97.010201 18840.359375 97.051697 19385.289062 103.041397 159686.0 104.036697 1192865.5 105.044502 124434.703125 116.036797 74667.273438 118.052399 59701.5 119.047897 56973.519531 119.060303 68840.601562 122.005699 48389.519531 122.047203 16472.509766 129.044403 21520.320312 130.039902 78451.539062 131.047699 1597212.5 132.031601 21431.210938 132.054794 15121.169922 134.047897 12588.629883 146.071198 41352.390625 147.042404 49189.621094 147.054703 16458.460938 154.064697 11313.639648 159.042694 2402210.75 160.046097 17062.919922 166.065598 10835.950195 171.026596 52515.398438 190.007095 40685.609375 196.021698 50088.261719 198.036606 27122.320312 207.008499 17815.269531 211.032898 37996.640625 224.040207 25046.820312 235.0737 15380.660156 238.044495 29902.900391 249.140305 10030.099609 266.0383 42812.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013934349 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nalidixic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934349 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934349 SCANS=568 52.917301 396.51001 52.918098 16711.369141 52.919601 5288.97998 154.675995 292.140015 187.0504 2892.75 205.060699 11246.19043 215.081696 51992.71875 232.215698 247.179993 233.092102 2052410.0 233.1185 438.089996 233.155304 19434.439453 234.0952 8751.879883 235.095993 1383.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013934350 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nalidixic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934350 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934350 SCANS=569 44.925598 90.959999 45.834202 82.239998 46.293701 82.07 51.1572 85.93 52.917301 2763.290039 52.918598 5524.049805 52.919701 1501.300049 53.702499 87.269997 55.922901 87.209999 56.049301 845.669983 57.0527 266.850006 58.139301 89.919998 63.103199 98.150002 67.344101 89.540001 69.738297 91.68 76.270302 85.389999 77.335899 88.489998 79.822701 85.529999 86.524498 83.860001 86.581596 85.57 87.639503 93.370003 87.644501 90.699997 93.692497 85.300003 95.151901 91.379997 96.7313 95.25 104.0494 304.200012 105.201599 84.980003 112.111801 245.029999 113.115097 210.910004 113.227699 86.959999 116.7658 90.169998 119.998199 90.970001 129.220505 89.459999 131.060593 950.669983 131.753906 92.57 140.897797 90.349998 148.8759 84.790001 150.201508 89.129997 152.615204 101.080002 154.662201 112.029999 154.675797 97.059998 159.055298 12028.379883 159.425598 103.029999 168.585495 85.589996 186.594406 99.809998 187.031601 173.389999 187.050201 397366.53125 188.053299 670.380005 190.105103 934.969971 190.797394 92.809998 191.108093 1923.22998 202.771301 93.040001 203.108398 373.220001 205.0392 410.429993 205.060806 166226.796875 205.083603 537.710022 206.063797 289.869995 215.0578 499.790009 215.081604 574698.75 215.103699 119.93 216.085007 1315.829956 216.814194 97.129997 218.131699 142.720001 219.078293 243.380005 222.576904 90.080002 226.766907 91.25 233.067001 90.68 233.092194 808398.9375 233.117401 154.649994 233.155594 10087.55957 233.977097 239.490005 234.095505 2242.040039 235.095993 434.98999 END IONS BEGIN IONS TITLE=CCMSLIB00013934351 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nalidixic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934351 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934351 SCANS=570 52.9175 7557.189941 52.918301 205.600006 52.9188 10787.0 52.9198 2974.5 56.049301 2969.219971 57.052601 1397.609985 77.038803 410.98999 104.0495 26552.390625 105.0448 237.289993 112.111702 245.089996 113.115196 329.380005 119.068703 329.920013 120.0812 242.860001 122.087303 140.539993 125.079201 126.959999 131.049805 329.170013 131.060394 91630.742188 132.076401 165.740005 143.060394 15009.139648 145.084305 221.050003 146.086304 221.139999 147.099503 173.309998 147.666901 409.450012 147.676102 447.640015 147.696503 530.340027 147.706406 479.359985 148.103394 135.770004 154.662994 151.460007 154.678299 323.470001 159.037598 422.01001 159.055298 328188.125 159.069794 338.380005 160.059402 465.540009 171.092194 284.170013 186.041901 225.429993 186.418106 596.22998 187.050201 1166945.25 187.068893 237.539993 187.685303 418.25 188.053497 2608.790039 190.105194 683.609985 191.1082 1512.400024 202.1064 212.690002 203.108307 703.880005 205.060898 485717.28125 205.084106 979.099976 206.063995 926.799988 215.081604 127647.75 215.105392 339.320007 219.076401 1457.910034 233.092194 162948.4375 233.1185 400.429993 233.155594 1381.920044 END IONS BEGIN IONS TITLE=CCMSLIB00013934352 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nalidixic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934352 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934352 SCANS=571 42.0336 109.650002 46.576099 92.610001 47.558701 92.260002 51.023102 436.809998 51.759602 100.669998 52.312901 88.580002 52.917801 9636.530273 52.919102 10672.919922 53.038502 13465.110352 56.0494 3833.889893 56.625999 90.75 56.901299 96.050003 57.0527 1635.040039 62.506001 85.699997 62.954399 95.5 63.023102 365.609985 65.038597 1100.25 75.034599 95.029999 77.038498 18197.769531 78.033699 2733.949951 79.054199 1032.099976 80.0495 125.760002 82.065002 200.610001 83.0681 166.559998 85.110298 99.230003 88.1493 90.550003 90.033997 192.789993 92.0494 4434.459961 92.059502 93.940002 92.634499 89.959999 93.052696 143.080002 94.065102 131.589996 95.049103 12972.599609 96.044403 6237.970215 96.052498 168.839996 97.0839 198.899994 99.493202 92.720001 100.635696 99.980003 104.042099 514.609985 104.0494 413071.9375 104.056999 336.790009 105.044701 11622.629883 105.052696 991.669983 107.999496 86.029999 110.060097 1309.050049 111.694603 85.580002 116.036903 256.440002 116.049698 122.699997 117.7911 98.080002 118.065201 199.550003 119.027397 88.43 119.068298 291.380005 120.044197 272.559998 121.039703 106.239998 121.076302 931.679993 121.084198 120.940002 122.059998 5140.339844 125.079201 135.130005 131.050201 337.320007 131.060394 616612.5 131.071503 140.240005 132.044693 331.209991 132.063995 896.01001 138.055099 1060.800049 139.175705 98.639999 143.047607 99.169998 143.060394 51615.828125 147.673096 2389.290039 147.695999 1419.209961 147.705795 1402.150024 148.102798 99.800003 149.070999 2973.629883 149.9189 87.769997 154.663406 94.0 154.676697 147.929993 158.047501 329.600006 158.561295 200.089996 159.055298 853835.4375 159.068893 352.029999 159.5513 217.220001 160.039993 327.529999 160.058899 1196.339966 161.034698 900.659973 168.597794 89.410004 170.571701 90.199997 172.257004 95.459999 176.055695 93.160004 186.419098 155.320007 187.050201 603835.375 187.070404 414.929993 188.053604 645.210022 190.919006 98.980003 191.108307 224.139999 193.921402 91.440002 203.108795 234.929993 205.041504 312.48999 205.060806 251671.828125 205.082901 1394.390015 206.064407 127.529999 215.081497 5559.490234 219.076508 501.910004 222.811798 88.449997 226.327499 90.400002 233.092102 6012.430176 END IONS BEGIN IONS TITLE=CCMSLIB00013934353 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nalidixic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934353 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934353 SCANS=572 50.015099 496.769989 51.0228 8417.049805 52.018299 690.97998 52.916901 501.959991 52.9175 7934.709961 52.918598 5630.140137 52.919498 6103.029785 53.0359 404.700012 53.038399 68316.070312 56.049198 3586.620117 57.052601 1518.52002 63.0229 5590.910156 64.018204 300.549988 65.038399 13580.870117 67.041702 258.170013 77.034103 1010.609985 77.038399 110604.046875 78.029198 199.5 78.0336 22049.900391 78.041603 453.950012 79.028999 259.109985 79.044998 149.169998 79.0541 6019.799805 80.0494 1420.930054 82.064903 486.820007 83.068199 315.890015 89.038399 1961.939941 90.033699 2440.560059 91.041496 2740.580078 92.049301 15304.120117 93.052498 220.130005 94.065102 183.630005 95.042801 977.599976 95.049004 102059.507812 95.056198 162.0 96.044197 53836.289062 96.051697 683.690002 97.083801 248.880005 102.033699 2271.939941 103.029099 270.690002 103.041496 593.630005 103.787697 491.429993 104.042198 1243.910034 104.049301 1215539.375 104.056999 367.709991 104.312401 404.820007 105.0373 299.450012 105.044601 61268.730469 105.052399 2208.639893 110.059998 2753.709961 114.033997 462.029999 116.036903 7096.790039 116.0495 2256.560059 117.0569 280.829987 119.067902 169.919998 120.044296 2339.899902 121.039398 1525.76001 121.076202 434.059998 122.059998 10801.299805 129.0448 1184.23999 130.040207 2209.810059 130.052704 2042.280029 131.050293 252.940002 131.060303 742427.3125 131.070908 215.860001 132.044601 546.179993 132.063904 818.059998 138.055206 1025.829956 142.052094 153.149994 143.0242 858.539978 143.060394 52378.621094 144.067398 360.140015 147.662094 643.48999 147.669403 2632.429932 147.677994 2909.699951 147.698502 3302.219971 147.707794 2122.699951 147.7155 204.410004 149.070999 2403.23999 154.680206 152.710007 158.047302 797.840027 159.055298 485229.6875 160.059006 370.619995 161.034302 1845.77002 187.050201 118516.617188 205.060898 46971.871094 205.082901 173.649994 END IONS BEGIN IONS TITLE=CCMSLIB00013934354 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nalidixic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934354 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934354 SCANS=573 50.014999 2455.570068 51.022701 50863.800781 52.018002 3781.320068 52.9174 7779.120117 52.9184 8052.560059 52.919498 7015.029785 53.0383 145948.515625 53.041302 441.190002 53.0429 429.850006 54.0336 827.840027 56.049301 2187.080078 57.052601 1248.560059 62.014999 322.76001 63.022701 22426.960938 64.017998 1131.819946 65.0383 34301.398438 67.041397 1013.559998 67.0541 308.709991 75.022697 1294.75 76.017998 749.559998 77.033997 913.72998 77.0383 296958.0625 77.043602 384.390015 78.029602 469.579987 78.0336 65449.738281 78.041603 681.559998 79.028801 678.210022 79.054001 7661.279785 80.049202 3483.669922 89.0383 11523.650391 90.0336 6496.27002 91.041397 7730.669922 92.036903 989.76001 92.049301 17176.25 94.041298 393.529999 95.042801 1064.150024 95.048897 289754.71875 95.056099 613.109985 96.0382 922.909973 96.044197 142370.046875 96.051498 1206.449951 102.0336 14161.860352 103.0289 1405.089966 103.041397 3003.060059 103.787804 589.380005 104.042 1468.459961 104.049301 1388595.75 104.311798 745.640015 105.0373 1217.859985 105.044502 123224.320312 105.052299 3120.320068 110.060097 1666.51001 114.033897 1402.219971 116.036697 29420.050781 116.049301 5955.759766 117.057503 481.98999 120.044296 9684.69043 121.039398 2804.550049 122.059898 6551.810059 129.044693 3807.01001 130.039993 12627.820312 130.0522 6017.290039 131.050201 336.559998 131.060196 341659.5625 142.052399 1247.160034 143.023895 1431.180054 143.060303 30428.269531 149.071396 343.48999 158.047897 515.25 159.055298 123129.976562 161.034607 1185.050049 187.050201 11323.379883 205.061096 2912.909912 END IONS BEGIN IONS TITLE=CCMSLIB00013934355 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Nalidixic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934355 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934355 SCANS=574 50.014999 17264.460938 51.0228 153340.5625 52.018101 15461.19043 53.038399 81533.546875 62.014999 7515.700195 63.0228 29426.910156 65.038399 18774.300781 75.022797 7610.669922 77.038399 180128.453125 78.0336 56396.25 89.038399 8004.660156 92.049301 6619.779785 95.049004 137597.109375 96.044197 61762.128906 102.033699 9256.219727 104.049301 635964.875 105.044601 55672.421875 116.036797 14618.400391 131.060303 335099.6875 143.060303 32805.179688 147.667099 18918.769531 147.676895 19381.560547 147.697205 21647.640625 147.706299 15948.030273 159.055206 416331.09375 187.050201 411513.46875 205.060806 345134.1875 215.081604 8021.339844 233.092194 38768.488281 END IONS BEGIN IONS TITLE=CCMSLIB00013934356 PEPMASS=282.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoprofen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O INCHI=InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) INCHIAUX=RJMIEHBSYVWVIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934356 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934356 SCANS=575 52.9179 19317.779297 52.919399 8900.360352 236.107101 652755.4375 240.044006 3412.629883 261.048187 1010.400024 282.11261 2502822.25 283.115387 10870.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013934357 PEPMASS=282.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoprofen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O INCHI=InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) INCHIAUX=RJMIEHBSYVWVIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934357 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934357 SCANS=576 209.083496 59732.179688 218.096497 62980.46875 236.107101 2706190.75 282.112701 456420.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934358 PEPMASS=282.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoprofen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O INCHI=InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) INCHIAUX=RJMIEHBSYVWVIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934358 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934358 SCANS=577 91.0541 144776.34375 106.065102 149117.75 115.054199 104221.289062 119.049103 76507.351562 158.060104 84584.460938 181.088699 157284.265625 208.075897 58105.839844 209.083694 118189.070312 217.088806 60624.519531 218.096603 611207.0 236.107193 1900773.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934359 PEPMASS=282.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoprofen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O INCHI=InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) INCHIAUX=RJMIEHBSYVWVIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934359 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934359 SCANS=578 77.038597 43273.109375 78.046303 45676.921875 79.0541 76741.773438 91.0541 363157.3125 93.057198 57795.71875 95.049103 53557.011719 103.054199 189901.421875 104.0494 48114.488281 105.033401 68293.007812 105.069901 111862.703125 106.065102 288860.71875 115.054199 233050.1875 118.065102 65274.359375 119.049103 83805.601562 130.028702 46153.828125 130.065094 137278.0625 132.044403 102872.679688 143.049194 68720.882812 158.060104 173554.609375 180.080795 316008.28125 181.088593 195420.296875 191.085602 61271.449219 193.088593 99816.460938 208.075806 153628.015625 209.083603 49816.710938 217.088699 236309.0625 218.096497 622257.9375 222.0914 56305.339844 236.107101 390094.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013934360 PEPMASS=282.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoprofen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O INCHI=InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) INCHIAUX=RJMIEHBSYVWVIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934360 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934360 SCANS=579 77.038498 200496.234375 78.046303 72349.46875 79.0541 162738.828125 89.038498 40914.109375 90.046303 90238.570312 91.0541 415214.90625 93.057198 41648.800781 95.049103 255506.96875 103.0541 389933.125 104.0494 89461.609375 104.061996 33851.179688 105.033501 57238.710938 105.044701 45155.75 105.069801 101135.828125 106.065102 213571.5625 115.054199 229047.625 116.0495 34271.269531 117.057297 37002.289062 118.041298 60387.628906 118.065102 46811.390625 119.049202 40665.410156 130.028702 81062.976562 130.065094 143716.9375 132.044403 87270.882812 158.060104 101921.726562 165.069901 64146.578125 178.077805 33089.519531 180.080902 569921.25 181.088593 61847.28125 191.085602 45879.898438 193.088699 105598.992188 206.096603 48739.769531 208.075806 164699.609375 217.088699 288999.90625 218.096603 223349.734375 220.075897 34956.28125 222.0914 43867.351562 236.107193 46853.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013934361 PEPMASS=282.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoprofen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O INCHI=InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) INCHIAUX=RJMIEHBSYVWVIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934361 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934361 SCANS=580 51.0229 61068.128906 65.038498 57725.640625 77.038498 485828.40625 78.046303 90646.210938 79.0541 165904.5625 89.038498 115586.28125 90.046402 178296.40625 91.054199 364702.125 95.049103 595382.0 102.046402 33455.808594 103.054199 394749.3125 104.0494 90418.71875 104.061996 40589.679688 105.033501 33292.230469 105.044701 114879.109375 105.069901 49996.089844 106.065102 107104.671875 115.054199 169552.109375 116.0495 39736.808594 117.057297 29817.5 118.041298 48155.871094 130.028702 83053.132812 130.065094 78798.148438 132.044495 44920.339844 152.062103 44309.28125 158.060196 29215.820312 165.070007 102828.671875 178.077896 35982.140625 180.080902 488728.40625 189.069901 41643.039062 192.080902 34908.558594 193.088699 69255.078125 206.096603 45696.121094 208.075806 88442.953125 216.0811 52716.710938 217.088806 185870.015625 218.096695 51780.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013934362 PEPMASS=282.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Indoprofen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O INCHI=InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) INCHIAUX=RJMIEHBSYVWVIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934362 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934362 SCANS=581 51.0228 132313.9375 77.038498 398851.65625 78.046303 63195.601562 79.0541 83480.40625 89.038498 151782.1875 90.046303 97848.640625 91.0541 266510.5625 95.049004 315545.59375 103.0541 203658.234375 105.044701 61117.199219 106.065102 129109.53125 115.054199 144816.03125 130.065094 73115.03125 132.044403 53664.070312 152.061996 62319.871094 158.059998 77999.609375 165.069901 83744.6875 180.080795 335047.5625 181.088593 102129.523438 193.088593 74885.757812 208.075806 120999.421875 209.083603 59680.289062 217.088699 224981.984375 218.096497 477436.6875 236.107101 926504.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934363 PEPMASS=414.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(=O)OC2=CC(OP(=O)(OCCCl)OCCCl)=CC=C12 INCHI=InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3 INCHIAUX=KULDXINYXFTXMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934363 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934363 SCANS=582 52.917099 6753.459961 52.918301 18489.779297 52.919498 9224.330078 62.999401 1946.640015 154.662903 3682.850098 154.677307 2189.899902 290.981415 6399.359863 352.973999 28540.460938 414.966797 190934.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934364 PEPMASS=414.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(=O)OC2=CC(OP(=O)(OCCCl)OCCCl)=CC=C12 INCHI=InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3 INCHIAUX=KULDXINYXFTXMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934364 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934364 SCANS=583 52.917301 12125.099609 52.919498 13153.160156 62.9995 28385.339844 154.662399 3478.76001 211.015793 117100.890625 219.021103 1738.099976 237.031097 1794.369995 272.971588 4759.330078 290.982391 162503.171875 352.974792 117824.546875 414.966309 37656.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013934365 PEPMASS=414.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(=O)OC2=CC(OP(=O)(OCCCl)OCCCl)=CC=C12 INCHI=InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3 INCHIAUX=KULDXINYXFTXMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934365 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934365 SCANS=584 52.917198 12888.889648 52.9193 21130.289062 62.9995 43092.28125 131.049103 12892.05957 132.057007 9357.519531 149.015198 4622.240234 165.010193 6330.009766 193.005005 9257.530273 209.0 4124.180176 210.007706 3926.169922 211.015701 596110.6875 272.971588 27510.470703 290.981995 348295.09375 352.974396 22926.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013934366 PEPMASS=414.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(=O)OC2=CC(OP(=O)(OCCCl)OCCCl)=CC=C12 INCHI=InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3 INCHIAUX=KULDXINYXFTXMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934366 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934366 SCANS=585 52.917198 7987.72998 52.9188 21415.710938 62.9995 44619.710938 102.046303 7835.660156 103.0541 34012.28125 119.049202 9006.730469 131.049103 121030.8125 132.0569 99209.960938 137.015198 28714.589844 147.044098 13173.089844 148.051895 27458.890625 149.015198 34491.320312 155.025803 18965.310547 165.010101 30867.830078 167.025803 7200.310059 175.038895 10180.509766 181.005203 32293.089844 182.012802 9846.969727 193.005096 30634.869141 209.0 46171.539062 210.007904 34143.269531 211.015701 709521.375 272.971497 31215.070312 290.982208 203831.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013934367 PEPMASS=414.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(=O)OC2=CC(OP(=O)(OCCCl)OCCCl)=CC=C12 INCHI=InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3 INCHIAUX=KULDXINYXFTXMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934367 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934367 SCANS=586 52.917702 13049.30957 52.9193 14568.080078 62.999401 38179.988281 91.0541 35089.71875 102.046204 46364.808594 103.054001 104510.023438 119.049004 51633.859375 125.015099 23098.880859 131.049103 285250.125 132.0569 217836.625 137.015198 71749.679688 147.044006 54353.820312 148.051804 100655.070312 149.015198 70472.148438 153.010101 27610.019531 155.025803 51754.808594 165.010101 52264.851562 175.039001 27239.269531 181.005096 78258.070312 182.012894 75870.890625 193.005005 38260.828125 209.000107 55666.898438 210.007904 63669.488281 211.015793 367421.125 272.971802 12446.320312 290.982391 58213.488281 END IONS BEGIN IONS TITLE=CCMSLIB00013934368 PEPMASS=414.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(=O)OC2=CC(OP(=O)(OCCCl)OCCCl)=CC=C12 INCHI=InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3 INCHIAUX=KULDXINYXFTXMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934368 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934368 SCANS=587 52.917801 21698.009766 62.999401 31499.839844 77.038498 29113.800781 89.038498 26591.240234 91.0541 109734.96875 95.049103 33161.871094 101.038498 19601.669922 102.046303 106549.546875 103.054199 152520.796875 104.061996 16976.359375 114.046402 19273.300781 118.041298 19604.429688 119.049202 119553.820312 120.056999 16462.089844 125.015297 62443.289062 131.049194 306566.5 132.057007 188448.0625 137.015305 70535.84375 147.044098 125432.960938 148.052002 134964.65625 149.015396 61393.378906 153.0103 32527.470703 155.026001 47172.679688 165.0103 36127.039062 175.0392 21178.980469 181.005295 69174.570312 182.013107 155972.65625 193.005295 24762.109375 209.000305 23592.109375 210.008102 39588.921875 211.016006 100626.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013934369 PEPMASS=414.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Haloxon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(Cl)C(=O)OC2=CC(OP(=O)(OCCCl)OCCCl)=CC=C12 INCHI=InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3 INCHIAUX=KULDXINYXFTXMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934369 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934369 SCANS=588 62.9995 27220.320312 77.038498 28074.990234 89.038498 23781.980469 91.054199 84774.039062 95.049103 19424.650391 102.046402 63168.390625 103.054199 74948.53125 119.049202 73238.867188 125.015297 29060.060547 131.049194 169840.1875 132.057007 99597.65625 137.015198 38220.578125 147.044098 104630.726562 148.051895 67929.023438 149.015198 36823.308594 155.025894 25032.130859 165.010101 30779.160156 181.005203 50807.238281 182.012802 96585.65625 193.005005 31295.589844 209.0 51849.648438 210.007996 49955.140625 211.015701 739024.375 272.971588 30756.570312 290.982086 867302.5 352.974213 171256.140625 414.966614 19266.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013934370 PEPMASS=358.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triclabendazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC2=C(N1)C=C(OC1=CC=CC(Cl)=C1Cl)C(Cl)=C2 INCHI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) INCHIAUX=NQPDXQQQCQDHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934370 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934370 SCANS=589 52.916698 1336.23999 52.917702 17558.439453 52.919201 12163.860352 59.189499 1162.719971 98.903297 1205.619995 154.6763 2201.0 358.957611 407941.96875 359.962006 3410.610107 END IONS BEGIN IONS TITLE=CCMSLIB00013934371 PEPMASS=358.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triclabendazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC2=C(N1)C=C(OC1=CC=CC(Cl)=C1Cl)C(Cl)=C2 INCHI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) INCHIAUX=NQPDXQQQCQDHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934371 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934371 SCANS=590 52.917702 2650.780029 52.919399 4766.25 154.662704 1747.300049 154.677307 2085.800049 165.020996 15240.639648 196.992493 2145.300049 197.981293 1331.930054 198.001007 56469.21875 273.996185 5729.609863 276.992493 2669.870117 311.960785 2722.52002 343.934113 61971.25 358.957611 229364.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013934372 PEPMASS=358.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triclabendazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC2=C(N1)C=C(OC1=CC=CC(Cl)=C1Cl)C(Cl)=C2 INCHI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) INCHIAUX=NQPDXQQQCQDHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934372 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934372 SCANS=591 52.918098 18002.529297 52.919399 7384.819824 163.032394 6852.490234 165.021301 116551.140625 196.993393 19874.789062 198.001205 120558.273438 198.972702 32011.320312 242.024002 9448.219727 250.990204 17415.369141 272.9888 6104.75 273.996185 170169.796875 276.992889 25884.189453 308.965302 20984.099609 311.963196 3389.610107 343.933899 144971.6875 358.957489 33536.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013934373 PEPMASS=358.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triclabendazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC2=C(N1)C=C(OC1=CC=CC(Cl)=C1Cl)C(Cl)=C2 INCHI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) INCHIAUX=NQPDXQQQCQDHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934373 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934373 SCANS=592 52.917999 17938.599609 163.032394 56111.128906 165.021301 142193.8125 170.977798 59252.988281 182.977798 18232.480469 196.9935 22024.080078 198.001205 74908.8125 198.972702 205376.296875 242.024094 36812.058594 250.989899 55870.070312 272.988007 10710.30957 273.996185 370735.3125 275.984894 13248.980469 276.993195 18514.779297 280.970398 6826.830078 308.965088 19858.589844 343.933594 28010.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013934374 PEPMASS=358.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triclabendazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC2=C(N1)C=C(OC1=CC=CC(Cl)=C1Cl)C(Cl)=C2 INCHI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) INCHIAUX=NQPDXQQQCQDHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934374 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934374 SCANS=593 44.979301 1093.52002 52.917599 16609.470703 52.9189 6778.140137 52.9198 5982.580078 127.005699 17529.089844 128.955597 1222.160034 130.052597 2411.169922 138.010498 11422.209961 139.005707 23947.359375 143.967194 4518.640137 148.008896 17089.679688 152.013702 4668.939941 153.021301 7771.669922 154.663498 1722.290039 154.6763 1181.819946 155.966904 12951.30957 163.032501 108583.742188 165.021393 100037.59375 167.000595 3623.139893 170.977905 354372.40625 182.977798 31668.609375 188.026306 4429.740234 196.9935 14665.69043 198.001404 25458.880859 198.972794 237329.75 211.032806 13576.030273 213.022095 1249.310059 216.0215 5458.240234 239.027405 25897.400391 242.0242 70357.398438 244.993195 2046.910034 245.976593 2255.689941 246.002197 3130.139893 249.982697 1391.319946 250.990097 53170.980469 272.988403 6174.959961 273.996307 269598.125 275.985596 18788.289062 276.992096 2190.100098 280.970306 5033.859863 308.965393 2145.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013934375 PEPMASS=358.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triclabendazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC2=C(N1)C=C(OC1=CC=CC(Cl)=C1Cl)C(Cl)=C2 INCHI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) INCHIAUX=NQPDXQQQCQDHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934375 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934375 SCANS=594 127.005699 100823.789062 139.005707 51204.539062 148.009003 51510.660156 155.966995 27360.369141 163.032501 101298.023438 165.021393 44278.53125 170.977798 575194.125 198.972794 103820.390625 211.032501 48554.078125 239.027496 46968.71875 242.0242 107806.046875 250.990204 32248.539062 273.996307 96176.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013934376 PEPMASS=358.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triclabendazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC2=C(N1)C=C(OC1=CC=CC(Cl)=C1Cl)C(Cl)=C2 INCHI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) INCHIAUX=NQPDXQQQCQDHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934376 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934376 SCANS=595 127.005699 88971.703125 139.005707 28004.570312 147.695602 23186.300781 148.008896 46115.171875 163.032501 60989.019531 165.021393 96181.242188 170.977798 258560.71875 198.001297 82676.75 198.972794 176438.984375 211.032593 32820.941406 239.027405 26830.490234 242.0242 131679.34375 250.990097 82954.226562 273.996399 580494.375 275.985413 31742.5 276.993195 41466.039062 308.965393 42297.988281 343.934113 341186.5625 358.957611 112407.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013934377 PEPMASS=251.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadiazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 INCHI=InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) INCHIAUX=SEEPANYCNGTZFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934377 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934377 SCANS=596 52.9175 8442.349609 52.918301 8766.879883 52.919498 7601.149902 65.038597 4113.279785 92.043098 602.929993 92.0495 145476.484375 93.057297 772.76001 94.065102 186819.953125 96.055603 190473.53125 108.044403 259957.96875 110.059998 22415.220703 120.055801 2981.840088 154.677094 948.679993 156.011398 1166007.75 158.001907 21068.640625 174.022003 139415.21875 174.037506 1269.209961 175.995499 619.27002 176.012497 95784.132812 185.082199 24085.839844 187.098007 3047.25 251.059799 824273.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013934378 PEPMASS=251.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadiazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 INCHI=InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) INCHIAUX=SEEPANYCNGTZFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934378 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934378 SCANS=597 52.918098 4899.629883 52.919399 3135.909912 65.038399 42664.839844 80.0494 2596.830078 92.049301 900828.125 93.057198 13190.94043 94.040001 2858.439941 94.058601 3299.120117 94.064903 133933.9375 96.055397 406979.5 108.044197 1094367.25 110.059898 63214.070312 120.055496 10853.540039 156.011398 1008969.9375 158.001999 72624.25 174.022003 8693.790039 176.012604 35501.179688 185.082397 51552.550781 251.060501 23570.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013934379 PEPMASS=251.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadiazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 INCHI=InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) INCHIAUX=SEEPANYCNGTZFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934379 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934379 SCANS=598 52.9174 4497.910156 52.9184 6813.169922 52.919498 5065.779785 65.038399 195262.015625 67.0289 12783.450195 80.049301 33168.019531 92.049301 1435792.875 93.057198 20894.189453 94.039803 18746.580078 94.065002 62935.378906 96.055397 413840.40625 97.039398 3095.790039 108.044296 1279258.375 110.059898 186618.484375 120.055496 13290.509766 147.669006 4771.410156 147.678497 4780.689941 147.694504 2736.629883 147.701996 5254.689941 156.011398 150324.859375 158.001907 27055.339844 176.012299 11855.849609 185.082306 32801.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013934380 PEPMASS=251.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadiazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 INCHI=InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) INCHIAUX=SEEPANYCNGTZFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934380 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934380 SCANS=599 65.038399 854349.625 67.0289 31417.800781 80.049301 210184.9375 92.049301 1687330.875 93.057098 33749.390625 94.039803 20663.699219 94.064903 49762.648438 96.055397 547807.25 97.039398 31576.849609 108.044296 1341556.125 110.059898 271759.4375 185.082306 20557.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013934381 PEPMASS=251.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadiazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 INCHI=InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) INCHIAUX=SEEPANYCNGTZFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934381 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934381 SCANS=600 53.038399 20665.279297 65.038399 1477779.0 67.0289 31657.609375 69.044502 24955.109375 80.049301 471919.375 92.049301 934816.875 93.057098 40948.070312 94.064903 29187.580078 96.055397 439524.65625 97.039398 91656.796875 108.044197 774421.0625 110.059898 142399.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013934382 PEPMASS=251.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadiazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 INCHI=InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) INCHIAUX=SEEPANYCNGTZFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934382 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934382 SCANS=601 53.038399 59102.710938 65.0383 1633162.625 66.033699 20141.230469 69.044502 33745.71875 80.049202 607164.125 92.049301 374345.15625 93.057098 31462.230469 96.055397 280142.34375 97.039398 156959.28125 108.044197 332853.3125 110.059898 46445.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013934383 PEPMASS=251.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfadiazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 INCHI=InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) INCHIAUX=SEEPANYCNGTZFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934383 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934383 SCANS=602 53.038399 62462.660156 65.0383 947781.9375 80.049202 338745.25 92.049202 971646.4375 93.057098 30021.169922 94.064796 34048.21875 96.055298 364063.59375 97.039398 87248.460938 108.044197 832370.5 110.059799 194973.8125 156.0112 41804.738281 END IONS BEGIN IONS TITLE=CCMSLIB00013934384 PEPMASS=250.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfapyridine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 INCHI=InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) INCHIAUX=GECHUMIMRBOMGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934384 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934384 SCANS=603 52.917599 11534.150391 52.919399 11600.179688 65.038597 1036.579956 92.0495 72995.03125 92.056 526.650024 93.044701 604.150024 93.057297 7061.279785 94.052902 4574.939941 94.065002 2201.290039 95.060303 156008.125 95.0672 561.880005 108.036598 697.940002 108.044296 139294.8125 110.059998 13074.099609 120.055702 642.27002 156.011398 775625.125 157.006699 69551.976562 184.086899 278733.40625 184.101501 759.27002 186.102707 4079.709961 250.064499 1154932.5 251.067307 912.400024 END IONS BEGIN IONS TITLE=CCMSLIB00013934385 PEPMASS=250.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfapyridine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 INCHI=InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) INCHIAUX=GECHUMIMRBOMGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934385 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934385 SCANS=604 65.038498 27852.109375 92.0494 615112.5625 93.044701 18181.230469 93.057198 43325.449219 94.052498 54828.371094 95.060303 485283.75 108.044296 797479.0625 110.059998 38504.640625 156.011398 899374.75 157.006699 90973.460938 184.086899 444857.75 250.064499 61920.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013934386 PEPMASS=250.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfapyridine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 INCHI=InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) INCHIAUX=GECHUMIMRBOMGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934386 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934386 SCANS=605 52.917599 8477.75 52.918598 9476.459961 52.919701 6146.22998 65.038399 137315.796875 67.041496 16435.519531 80.049301 23008.160156 92.049301 1139760.375 93.044601 53733.960938 93.057098 67248.570312 94.052399 94887.117188 94.064697 2556.840088 95.060204 502251.15625 96.044296 13364.839844 108.044197 1067458.875 110.059898 141429.765625 111.055199 2794.429932 120.055603 11598.650391 156.011307 154078.640625 157.006699 24559.470703 167.060501 25122.289062 169.076202 3719.459961 183.079407 4000.679932 184.086899 272053.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934387 PEPMASS=250.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfapyridine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 INCHI=InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) INCHIAUX=GECHUMIMRBOMGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934387 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934387 SCANS=606 65.0383 442814.4375 67.041397 58070.269531 80.049202 109833.3125 92.049202 978172.125 93.044502 46765.828125 93.057098 73731.8125 94.052299 85198.1875 95.060097 421920.84375 96.044098 55291.570312 108.044197 805375.5625 110.059799 153296.8125 167.060394 71573.53125 183.078995 19543.130859 184.086899 110985.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013934388 PEPMASS=250.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfapyridine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 INCHI=InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) INCHIAUX=GECHUMIMRBOMGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934388 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934388 SCANS=607 65.0383 790299.875 67.041397 112234.4375 78.0336 36680.71875 80.049202 261234.734375 92.049202 550059.5 93.044502 24119.789062 93.057098 70429.367188 94.052299 49660.300781 95.060204 290760.375 96.044197 127806.296875 108.044197 467509.21875 110.059799 80603.726562 140.049393 14241.629883 167.060394 65832.40625 168.0681 23903.949219 183.078995 23743.900391 184.086899 21297.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013934389 PEPMASS=250.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfapyridine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 INCHI=InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) INCHIAUX=GECHUMIMRBOMGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934389 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934389 SCANS=608 41.038502 7134.620117 51.0228 26318.439453 52.917801 12854.530273 53.038399 58696.421875 56.049301 8462.839844 65.038399 1693603.625 66.033699 30115.359375 66.046303 24713.910156 67.041496 293149.0625 78.033699 132441.9375 79.041496 9168.660156 80.049301 671979.75 92.0494 423846.5625 93.044601 20738.380859 93.057198 106127.890625 94.052399 38456.671875 95.060303 309203.8125 96.044296 360749.90625 108.044403 393214.0625 110.059998 52125.46875 140.0495 44310.550781 156.0681 7561.850098 166.052704 22159.730469 167.060593 61784.320312 168.068405 34150.320312 182.071701 9082.950195 183.0793 26810.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013934390 PEPMASS=250.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfapyridine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 INCHI=InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) INCHIAUX=GECHUMIMRBOMGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934390 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934390 SCANS=609 51.022701 52174.449219 53.038399 68415.960938 65.038399 977454.75 67.041397 204762.734375 78.0336 107107.171875 80.049202 368447.90625 92.049301 1042619.125 93.044502 48083.898438 93.057098 102249.859375 94.052299 93047.65625 95.060204 497647.3125 96.044197 192945.640625 108.044197 921105.5625 110.059898 202363.75 156.011398 56324.890625 167.060394 85359.78125 168.068207 28197.130859 183.079193 32406.230469 184.087006 200535.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013934391 PEPMASS=363.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Marbofloxacin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C2OCN(C)N3C=C(C(O)=O)C(=O)C(C=C1F)=C23 INCHI=InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=BPFYOAJNDMUVBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934391 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934391 SCANS=610 41.432999 130.410004 49.3829 122.07 50.885399 116.669998 52.858299 117.040001 52.917599 15402.870117 52.9193 15208.509766 55.1628 120.830002 56.628799 108.419998 57.194099 112.620003 58.3895 96.349998 62.119301 106.540001 62.153801 119.150002 63.0826 98.580002 64.326302 97.379997 64.5718 110.260002 65.091499 124.919998 70.064796 7066.439941 72.076797 242.809998 72.080498 235436.625 72.085403 3272.889893 76.636398 113.0 78.228897 106.190002 79.424698 94.230003 82.714897 106.349998 84.5653 107.559998 91.883698 106.199997 93.013802 114.269997 95.4468 99.720001 105.6716 127.610001 115.3339 112.589996 123.040298 101.019997 125.294098 126.279999 126.967003 176.220001 148.980103 147.149994 153.805496 114.730003 154.662598 1646.410034 154.676407 1473.920044 181.417297 101.879997 193.243607 151.0 206.809998 137.660004 212.382599 120.07 224.485794 124.760002 229.594406 109.839996 230.804901 97.309998 233.071701 276.779999 240.030197 118.139999 252.001999 108.949997 258.988007 142.679993 276.114288 14712.740234 277.062286 1562.430054 280.347687 148.669998 281.313507 100.32 305.653503 146.080002 320.104309 64467.011719 344.008209 100.550003 360.387787 154.320007 363.146606 151643.96875 364.149506 376.309998 365.848389 102.650002 END IONS BEGIN IONS TITLE=CCMSLIB00013934392 PEPMASS=363.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Marbofloxacin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C2OCN(C)N3C=C(C(O)=O)C(=O)C(C=C1F)=C23 INCHI=InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=BPFYOAJNDMUVBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934392 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934392 SCANS=611 42.033699 7986.720215 44.049301 7722.810059 52.917099 5130.72998 52.918301 6174.410156 52.919601 6860.089844 52.920601 363.299988 56.049301 1600.670044 57.057098 1945.26001 58.064999 906.710022 70.064903 62635.570312 70.069099 131.199997 71.072701 178.529999 71.929298 180.259995 72.076698 761.640015 72.080498 839359.6875 72.084999 351.420013 72.232597 209.889999 73.084 812.369995 82.065002 1346.26001 85.075798 3883.389893 147.9785 108.489998 154.662796 1082.319946 154.676804 1745.290039 164.050598 157.070007 192.0457 2193.02002 204.045807 1166.969971 205.040894 3549.629883 206.061493 833.640015 213.064499 598.880005 219.056396 1541.589966 233.072296 7307.890137 249.030594 325.410004 274.064301 159.550003 274.09729 133.850006 276.114899 2517.409912 277.062408 9512.570312 302.095215 445.019989 320.104706 10442.450195 335.231506 87.540001 345.136505 9360.320312 363.147308 15439.80957 365.770386 86.040001 END IONS BEGIN IONS TITLE=CCMSLIB00013934393 PEPMASS=363.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Marbofloxacin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C2OCN(C)N3C=C(C(O)=O)C(=O)C(C=C1F)=C23 INCHI=InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=BPFYOAJNDMUVBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934393 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934393 SCANS=612 42.033699 22966.220703 42.035801 84.279999 44.049301 21153.800781 44.051601 139.720001 52.917702 14620.830078 52.919399 12905.080078 56.049301 5157.209961 57.057098 5239.700195 58.064899 2290.570068 68.5839 78.209999 70.064903 101790.070312 70.738899 79.980003 71.0728 1330.859985 71.9291 151.889999 72.076797 439.519989 72.080498 761130.8125 72.084999 172.779999 72.232697 197.75 73.0839 896.580017 74.6632 77.839996 76.023201 77.620003 82.065002 3224.169922 82.345001 79.650002 84.081001 133.130005 84.434402 80.529999 85.075798 3889.02002 85.3311 81.779999 92.720901 87.110001 97.075996 91.949997 98.083603 239.5 101.836899 80.419998 105.448402 78.139999 110.2285 76.5 115.179703 76.150002 122.040199 79.220001 122.6707 83.830002 123.339699 77.529999 136.867599 77.099998 146.620193 77.279999 147.669098 819.549988 147.678802 676.200012 147.699402 1201.589966 147.709 262.630005 154.662704 1531.689941 154.676895 1584.030029 157.039795 747.460022 158.059906 313.130005 158.302399 77.150002 164.031693 93.220001 164.050598 6990.450195 165.119598 106.260002 169.184006 77.720001 171.055206 922.75 176.0504 96.93 178.029999 2044.599976 185.034302 966.150024 185.071106 1452.300049 186.054993 403.790009 188.051605 106.900002 191.038605 310.540009 191.061295 979.690002 192.045593 11248.490234 193.484894 79.309998 194.661499 80.239998 195.195206 91.029999 202.309998 82.18 204.026703 89.519997 204.0457 8141.339844 205.040894 22274.099609 205.075607 751.469971 206.061295 4950.649902 213.065994 3562.790039 215.061493 380.029999 216.045807 362.269989 218.048004 120.07 219.056595 1212.880005 231.056595 402.399994 233.072403 5187.939941 237.558105 77.449997 239.214706 79.510002 248.037292 141.029999 249.030899 1683.22998 252.378494 115.360001 254.056 240.179993 259.052094 513.02002 261.091095 271.390015 261.909302 78.089996 265.827209 81.25 274.062897 958.26001 274.098602 835.51001 277.062195 2719.449951 287.07019 2639.209961 293.703491 77.900002 302.093414 477.01001 339.06839 92.650002 344.650391 82.279999 345.136108 2263.310059 358.402008 79.669998 359.234497 83.43 363.147095 2548.120117 370.811401 116.709999 END IONS BEGIN IONS TITLE=CCMSLIB00013934394 PEPMASS=363.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Marbofloxacin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C2OCN(C)N3C=C(C(O)=O)C(=O)C(C=C1F)=C23 INCHI=InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=BPFYOAJNDMUVBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934394 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934394 SCANS=613 42.033699 41353.160156 44.049301 35371.101562 44.051498 346.440002 52.917599 12969.349609 52.9193 13473.5 56.049301 11035.599609 57.057098 10533.129883 58.064899 2480.810059 68.049202 183.389999 70.061401 191.399994 70.064903 108821.53125 71.072701 2115.080078 72.076698 319.5 72.080498 561443.75 72.084801 183.929993 72.0877 176.029999 73.084 593.22998 82.064903 3850.659912 85.075798 3737.449951 98.0839 514.190002 109.044701 476.619995 116.049301 326.140015 122.039902 6991.029785 129.0448 721.830017 130.065094 1486.48999 134.039902 501.109985 136.055603 4716.109863 138.035095 616.340027 144.044296 614.52002 147.6642 795.789978 147.6754 2266.719971 147.694901 1403.920044 147.703796 1679.290039 147.713196 612.400024 148.055603 2240.709961 149.051102 940.289978 150.034897 2259.030029 154.662796 1566.790039 154.676697 1008.409973 157.039597 10027.610352 157.076096 178.139999 158.023499 840.47998 158.059998 3460.090088 162.034805 1661.300049 163.029495 409.149994 163.043106 480.769989 164.050598 17563.029297 164.065399 176.190002 171.055206 2626.659912 176.050598 2524.870117 178.029907 9096.540039 178.066498 340.100006 180.045502 915.590027 185.034393 4341.549805 185.070908 1939.160034 186.054993 1305.359985 188.050598 898.640015 190.052505 204.350006 191.037796 2360.820068 191.060806 605.72998 192.045593 11672.620117 203.024597 171.050003 204.0457 9467.830078 205.040802 23249.289062 205.074707 438.100006 206.061401 3867.550049 213.065994 2178.919922 215.061295 578.940002 216.045395 295.170013 218.048599 493.649994 219.057007 677.289978 231.020401 828.849976 231.056503 538.359985 231.080399 1684.430054 233.073196 204.770004 236.037003 194.490005 249.031006 1619.900024 254.056107 300.929993 259.051392 398.299988 272.046997 1182.910034 287.07019 1277.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013934395 PEPMASS=363.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Marbofloxacin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C2OCN(C)N3C=C(C(O)=O)C(=O)C(C=C1F)=C23 INCHI=InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=BPFYOAJNDMUVBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934395 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934395 SCANS=614 42.033699 59117.460938 42.035801 466.119995 44.049301 43766.578125 44.051498 296.799988 52.917599 12743.019531 52.919201 14245.910156 56.049301 17153.410156 57.057098 14804.980469 58.064899 2952.98999 68.0494 576.659973 70.064903 99003.8125 71.0728 2038.02002 72.076797 788.559998 72.080597 363127.84375 72.0849 395.76001 82.064903 3215.310059 85.075798 3228.110107 89.038399 434.359985 98.083801 495.709991 102.0336 1084.420044 103.0541 1456.339966 107.029099 1925.890015 109.044701 4752.259766 116.0494 3543.570068 122.039902 34562.398438 128.049606 2266.620117 129.044601 6672.75 129.055496 535.780029 130.028793 1928.310059 130.065002 4870.759766 133.0448 581.690002 134.039993 4848.0 134.060104 978.900024 135.024002 288.859985 135.047806 2917.51001 136.055603 13089.339844 138.034897 2034.949951 140.049698 869.929993 143.060196 412.339996 144.044296 2741.48999 146.0401 320.23999 147.0354 1716.670044 147.047699 619.070007 147.665802 706.159973 147.676498 1401.069946 147.696899 937.809998 147.707199 1142.469971 148.055695 7625.560059 149.050797 2503.52002 150.034897 6752.72998 154.663101 1547.02002 154.676804 1335.209961 155.060196 266.369995 156.044205 517.030029 157.039597 18378.369141 157.075897 578.039978 158.023605 3815.199951 158.060104 4853.169922 159.035202 837.070007 160.055405 458.730011 162.035004 4301.439941 163.029694 2090.669922 163.042999 3689.780029 164.050598 16579.130859 171.055298 2694.550049 174.035004 1226.119995 175.029999 781.159973 176.015106 360.649994 176.050705 4075.800049 177.059296 629.330017 178.029907 9381.950195 179.024704 314.149994 180.0457 1204.859985 183.055603 449.649994 184.0634 385.279999 185.0345 3481.639893 185.071106 1195.650024 186.055099 433.109985 187.030502 486.809998 188.051102 1059.790039 189.046097 858.97998 190.029907 440.279999 190.053497 1423.430054 191.037796 3074.149902 192.0457 7306.790039 203.025299 1601.310059 204.045807 5507.640137 205.040894 8981.719727 206.0616 989.429993 211.074203 717.419983 213.065994 398.820007 231.020096 987.880005 231.080002 667.080017 236.035904 533.5 249.030899 1389.930054 272.047302 1068.630005 END IONS BEGIN IONS TITLE=CCMSLIB00013934396 PEPMASS=363.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Marbofloxacin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C2OCN(C)N3C=C(C(O)=O)C(=O)C(C=C1F)=C23 INCHI=InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=BPFYOAJNDMUVBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934396 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934396 SCANS=615 41.038399 275.459991 42.033699 73149.351562 42.035801 420.380005 44.049301 43476.148438 44.051498 313.859985 52.917801 17457.039062 52.919498 11471.030273 53.002102 816.23999 56.049301 21987.839844 57.057098 16648.710938 58.064999 2823.030029 67.041496 423.970001 68.049301 781.039978 70.065002 77079.773438 71.0728 1782.780029 72.080597 210107.734375 72.0849 280.179993 75.022797 2507.830078 77.038498 535.890015 78.033699 803.349976 82.065002 2494.0 83.029099 1009.900024 85.075897 2636.26001 88.018097 411.540009 89.038498 4547.950195 90.033798 267.279999 92.0494 535.409973 95.029099 2504.969971 95.049103 880.150024 96.044197 756.409973 98.084198 394.910004 101.038696 884.090027 102.033699 5378.560059 103.0541 3292.080078 104.0131 493.059998 104.0494 904.400024 107.029099 9671.200195 108.024498 742.919983 108.036903 1028.420044 109.044701 13324.269531 110.040298 212.190002 113.039497 2724.120117 114.034302 1417.109985 115.041603 1830.650024 116.0494 7030.240234 117.057198 516.23999 119.049202 259.079987 120.044502 2095.060059 121.032097 2033.849976 121.044899 268.350006 122.040001 62642.671875 123.024803 967.150024 123.035202 2921.100098 124.019798 201.529999 128.0495 4545.359863 129.044693 12954.799805 129.056396 1972.219971 130.028702 4059.070068 130.039597 1515.060059 130.065094 5478.439941 132.024506 2339.27002 133.044601 1552.800049 134.039993 8891.320312 134.059906 2070.72998 135.024094 1849.280029 135.047897 8774.599609 136.055695 15156.669922 137.0271 257.459991 138.035004 2241.360107 140.049606 1758.079956 142.029099 198.080002 142.052902 347.73999 143.036697 1403.699951 143.060394 615.789978 144.044403 3374.219971 146.040298 1168.130005 147.035294 6225.180176 147.047501 1701.050049 148.019302 1825.22998 148.042404 303.859985 148.055801 11020.200195 149.026993 373.399994 149.051102 2280.5 150.035004 8156.669922 151.042801 414.75 152.050293 403.480011 154.662292 1826.290039 154.676895 1575.300049 155.060699 958.179993 156.044495 905.280029 156.0681 865.76001 157.039703 11535.5 157.052505 649.429993 158.023804 4697.819824 158.037796 310.209991 158.059998 2974.97998 159.035599 1303.119995 160.041397 231.759995 160.056 305.890015 161.050705 322.640015 162.035095 3925.959961 162.058594 238.300003 163.0298 2152.889893 163.042999 6231.529785 164.050705 9515.009766 171.055496 1671.469971 173.050797 360.200012 174.035202 1897.310059 175.030197 1795.98999 176.014603 561.650024 176.050995 2968.280029 177.058899 472.420013 178.030106 3766.370117 180.045898 356.070007 183.055496 388.059998 184.0625 294.839996 185.034195 661.380005 185.071899 207.089996 187.030396 686.799988 188.036896 379.420013 189.046005 2195.570068 190.030502 360.23999 190.053497 1057.920044 191.038193 1892.75 192.0457 2814.179932 203.025299 1345.219971 204.046005 2155.75 205.040604 1972.209961 216.057297 656.460022 END IONS BEGIN IONS TITLE=CCMSLIB00013934397 PEPMASS=363.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Marbofloxacin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C2OCN(C)N3C=C(C(O)=O)C(=O)C(C=C1F)=C23 INCHI=InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=BPFYOAJNDMUVBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934397 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934397 SCANS=616 52.9175 1851.069946 52.919201 3180.48999 53.002102 651.789978 56.049301 14139.540039 57.057098 8945.830078 58.064899 2231.810059 70.064903 78599.117188 71.072701 1518.51001 72.076797 763.859985 72.080498 422073.375 72.084999 3434.310059 72.087196 2017.069946 75.022697 5210.839844 77.038399 937.869995 78.0336 642.580017 82.064903 2982.389893 83.0289 1822.0 85.075798 3222.540039 88.017899 781.580017 89.0383 4035.689941 95.028999 3050.689941 100.017899 1375.040039 101.038597 879.549988 102.0336 4721.660156 103.054001 1285.839966 107.028999 10492.009766 108.024101 949.76001 108.036797 1924.369995 109.044601 8006.040039 113.039398 3514.780029 114.034203 1935.280029 115.041496 2299.189941 116.049301 3500.550049 120.044601 1173.72998 121.032097 1647.819946 122.039902 28847.689453 123.035103 3114.139893 128.049393 2515.629883 129.044601 5476.910156 129.055603 975.02002 130.028595 1838.569946 130.039795 988.429993 130.064896 2493.449951 132.024307 2294.780029 133.044403 790.799988 134.039902 4698.620117 135.047699 5593.720215 136.055603 6652.080078 138.035004 1114.640015 140.049194 690.969971 144.044205 1528.319946 146.039505 724.890015 147.035202 3256.719971 147.047302 676.77002 147.670197 19890.220703 147.679703 8143.189941 147.697205 13688.769531 147.706802 14438.0 148.018707 883.090027 148.055695 6169.97998 149.050995 990.960022 150.034897 4151.450195 157.039505 8973.009766 158.023804 2097.379883 158.060104 2779.409912 162.034897 2589.070068 163.029404 825.950012 163.042999 2844.929932 164.050507 13043.030273 171.054993 2256.090088 176.050705 2676.23999 178.029907 6573.390137 180.045593 790.849976 185.0345 3235.459961 185.070908 1926.219971 186.055405 924.52002 189.045807 1266.930054 190.053101 660.299988 191.037704 2566.439941 191.060806 678.440002 192.045593 13076.639648 203.024994 928.390015 204.045593 11400.599609 205.040894 24645.740234 206.061295 4960.089844 213.065903 3774.189941 215.0616 1097.800049 219.056702 1465.569946 231.020004 1475.01001 231.056396 1278.47998 231.080505 1658.52002 233.072296 5836.899902 236.035706 1439.22998 249.030899 5232.140137 272.046692 2539.370117 274.06311 1857.369995 274.098206 1585.910034 277.062286 5816.779785 287.070709 4244.549805 302.094208 1832.439941 345.136292 4118.560059 363.147186 19945.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013934398 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxypyridazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=VLYWMPOKSSWJAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934398 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934398 SCANS=617 52.917702 13520.669922 52.9193 11470.950195 52.9202 1371.22998 62.8573 311.179993 65.038696 2056.649902 92.0495 77438.523438 93.057297 2011.349976 94.065002 1343.300049 108.044403 155720.15625 110.060097 13626.570312 120.055702 1504.939941 124.087097 5606.060059 126.0662 373678.96875 143.076996 336.980011 154.6633 472.170013 154.676697 535.650024 156.011398 912851.1875 158.007202 3494.790039 174.020493 311.209991 188.012497 63262.359375 203.027496 379.040009 205.047394 611.049988 206.022903 1171.589966 206.040298 13988.759766 215.092896 80434.84375 217.108093 1043.72998 233.177002 305.049988 281.070709 979951.3125 282.07309 1428.26001 END IONS BEGIN IONS TITLE=CCMSLIB00013934399 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxypyridazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=VLYWMPOKSSWJAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934399 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934399 SCANS=618 40.3214 119.370003 40.380299 138.160004 40.3913 119.080002 40.554199 125.910004 40.557301 160.119995 40.584801 142.490005 40.586601 138.429993 40.588501 124.610001 40.6847 142.460007 40.777901 119.779999 40.786201 133.539993 40.8801 120.610001 40.905102 127.050003 40.934299 142.949997 41.028702 132.020004 41.131599 131.619995 41.166401 129.320007 41.194 125.230003 41.242298 114.120003 41.248901 125.480003 41.4384 122.870003 41.542 119.080002 41.638699 113.540001 41.910999 124.389999 42.130402 115.0 42.131302 106.120003 42.212299 127.449997 42.602402 135.570007 42.647999 143.110001 42.7883 128.229996 42.818501 118.769997 42.836201 129.479996 42.859798 120.139999 43.265202 134.320007 43.536301 137.419998 43.573898 125.970001 43.721298 128.520004 43.7841 128.199997 43.960999 130.580002 43.9641 144.389999 44.027 133.740005 44.2248 124.949997 44.591702 150.460007 44.593899 132.800003 44.670601 119.879997 44.692799 128.990005 44.958698 119.699997 44.964802 138.850006 45.007301 120.32 45.094299 119.660004 45.172798 146.539993 45.243999 124.830002 45.248901 138.679993 45.522099 138.75 45.707298 126.610001 46.200199 132.419998 46.2127 128.5 46.315102 133.729996 46.420601 122.43 46.489601 107.459999 46.559799 112.589996 46.655998 123.669998 46.910099 138.929993 46.994701 126.860001 47.312801 138.139999 47.3181 119.580002 47.380699 121.779999 47.7337 132.369995 47.800301 115.68 47.953999 121.07 48.158798 143.949997 48.2141 137.130005 48.370499 125.510002 48.389099 126.199997 48.3927 119.669998 48.7477 134.929993 49.339199 147.399994 49.363201 147.229996 49.375801 132.490005 49.836498 138.110001 49.8713 161.509995 49.881302 139.789993 49.934299 120.57 49.959801 149.580002 49.9711 133.710007 50.026299 147.190002 50.027302 138.059998 50.4674 133.899994 50.486801 126.25 50.687199 134.75 50.716 144.529999 50.736401 111.68 50.927502 133.820007 51.061199 134.770004 51.193001 144.460007 51.327202 117.839996 51.459999 116.529999 51.618698 115.269997 51.6497 116.790001 52.018299 131.389999 52.112202 139.210007 52.1856 120.730003 52.1898 141.479996 52.23 147.339996 52.305099 159.199997 52.423199 134.559998 52.699402 112.029999 52.7962 128.339996 52.887699 118.790001 52.916199 1389.550049 52.917301 4660.169922 52.918598 8966.150391 52.9198 3621.959961 52.921101 596.52002 52.947899 124.220001 53.045502 124.269997 53.229301 127.68 53.393501 118.190002 53.514801 135.360001 53.598598 122.870003 53.6441 134.690002 53.696899 164.009995 53.748402 262.950012 53.7616 121.089996 53.830601 135.669998 54.015099 128.589996 54.034 257.399994 54.1134 138.259995 54.194698 117.599998 54.2216 162.050003 54.310299 147.699997 54.380299 118.599998 54.607101 130.869995 54.743801 133.75 55.1115 126.580002 55.233101 149.190002 55.6269 131.949997 55.734798 126.0 55.747299 123.919998 55.783501 136.759995 55.797901 119.580002 55.860802 165.619995 56.3069 271.269989 56.383099 139.770004 56.4034 142.869995 57.057201 122.580002 57.087502 133.669998 57.496899 146.649994 57.7355 133.539993 57.855 123.360001 57.914902 141.100006 57.9175 130.720001 58.3881 134.350006 58.520302 140.389999 58.626701 140.929993 58.647499 171.630005 58.673 129.550003 58.826801 129.100006 58.886501 132.300003 58.921101 176.949997 59.060398 726.080017 59.236801 152.639999 59.3713 138.380005 59.427399 135.910004 59.519901 121.900002 59.640499 123.660004 59.754601 152.389999 59.930698 158.360001 59.965099 154.699997 59.985298 132.649994 60.346001 118.5 60.4893 113.209999 60.8689 126.730003 60.990101 116.110001 61.186199 145.100006 61.7743 121.410004 61.840199 125.940002 62.096298 134.729996 62.2827 128.089996 62.566601 117.629997 63.076199 261.079987 63.339199 257.049988 63.5359 120.260002 63.5434 124.379997 63.555901 141.940002 63.7113 122.050003 63.815201 124.510002 63.873699 130.100006 63.987499 135.080002 64.323601 119.540001 64.3274 128.830002 64.5158 140.970001 65.0354 150.229996 65.038498 32667.150391 65.548897 133.429993 66.051804 146.130005 66.207703 127.589996 66.267197 156.139999 66.280197 130.690002 66.634903 120.029999 66.712601 145.960007 67.392502 128.910004 67.522102 123.120003 67.753304 118.169998 68.0495 126.110001 68.1362 139.350006 68.216599 136.979996 68.5429 123.480003 68.548401 136.339996 69.033302 5862.970215 69.319702 137.520004 70.084602 135.190002 70.203201 120.690002 70.459602 132.770004 70.479897 136.389999 70.919701 139.690002 71.406303 138.380005 71.5186 121.019997 71.543503 135.460007 71.996498 133.869995 72.314499 162.529999 72.999802 145.149994 73.141403 155.160004 73.227699 126.739998 73.416496 131.919998 73.448898 120.480003 74.036697 141.470001 74.114998 154.669998 74.120201 151.720001 74.1502 133.229996 74.4505 122.959999 74.823196 131.289993 74.878799 133.610001 75.111801 133.820007 75.2062 129.070007 75.295898 126.940002 75.736298 134.130005 76.266502 128.470001 76.273399 145.009995 76.275703 120.269997 76.761101 142.100006 76.830803 131.240005 77.141899 140.889999 77.1754 141.289993 77.253502 131.330002 77.375504 148.619995 78.119499 153.059998 78.2966 136.559998 78.569504 136.080002 79.129997 265.75 79.467499 144.179993 79.7883 140.940002 79.888603 133.679993 80.049301 3258.350098 80.5839 154.860001 81.054298 145.169998 81.188698 146.839996 81.235901 127.830002 81.289497 148.210007 81.496696 171.320007 81.6334 122.989998 81.724098 138.490005 81.751503 284.630005 81.903397 128.25 82.3293 127.129997 82.671303 132.289993 83.636497 143.339996 83.830597 141.369995 84.080803 166.889999 84.200699 124.800003 84.3694 162.860001 85.039597 3880.929932 85.1064 136.25 85.173302 137.919998 85.582397 141.360001 86.107803 140.179993 86.401299 128.679993 86.571404 152.289993 87.727798 143.779999 88.164101 160.820007 88.201897 125.029999 88.463898 132.779999 88.761398 151.429993 89.477699 140.080002 89.780701 148.940002 90.166801 150.690002 90.5578 158.419998 91.001099 130.789993 91.1698 141.0 91.928703 144.029999 92.043198 584.289978 92.0494 763188.875 93.052498 336.850006 93.057297 17647.490234 93.358597 144.25 93.614899 134.949997 93.904503 124.099998 94.065102 3631.840088 94.091599 129.259995 94.882698 128.960007 94.899902 179.710007 94.9701 131.970001 95.047699 148.660004 95.075401 136.380005 95.494698 141.070007 95.696404 132.770004 95.722298 164.550003 95.9758 123.389999 96.055298 2309.0 96.359398 122.599998 96.476196 144.639999 96.521202 125.370003 97.039703 2678.75 97.4841 147.770004 98.999298 132.350006 100.081596 143.520004 101.116402 142.570007 101.410202 134.300003 102.104698 156.009995 102.7248 145.800003 102.935097 123.529999 103.267601 163.369995 104.511299 145.889999 105.087997 157.820007 105.4235 146.720001 106.395401 127.139999 106.6418 136.139999 107.170502 142.600006 107.731598 136.050003 107.8787 272.269989 108.044296 1020984.5 108.051804 325.019989 108.209396 131.490005 108.299301 143.550003 108.370796 144.589996 108.836998 261.549988 109.048103 1200.0 109.159203 145.679993 109.958603 134.399994 110.051003 528.320007 110.059998 45532.878906 110.6092 136.839996 110.657799 139.600006 110.823097 135.279999 110.878899 149.570007 111.042702 2225.179932 111.8815 143.630005 112.544197 131.940002 112.966301 122.290001 113.023499 131.779999 113.0569 147.009995 113.163803 140.399994 113.723099 130.0 113.807297 159.059998 114.105499 142.759995 114.130302 131.520004 115.113602 132.919998 115.372704 149.580002 115.684502 136.960007 116.485001 128.649994 116.760696 113.949997 116.781303 159.309998 116.8992 137.169998 117.475502 130.440002 118.654503 147.809998 118.7742 134.610001 119.650803 169.350006 120.055702 8872.070312 120.510902 128.679993 121.010902 134.039993 121.386703 141.600006 122.071297 1299.449951 122.3722 131.149994 122.647003 135.990005 124.050499 7101.910156 124.086899 21793.080078 125.058296 8318.639648 125.090302 1467.579956 125.520302 128.259995 126.0662 856770.625 126.2313 139.380005 126.5812 150.339996 127.069901 154.289993 128.260696 142.75 130.279602 171.710007 130.517303 150.529999 130.803497 124.019997 131.566696 134.229996 131.577896 174.699997 131.650696 177.240005 132.234207 145.809998 132.374298 154.740005 132.614899 166.0 133.806702 150.830002 134.526398 156.190002 134.696701 138.960007 134.709305 140.339996 136.041504 146.539993 136.106903 125.160004 136.4104 142.529999 136.556198 122.980003 136.695404 137.399994 138.368301 123.330002 139.211105 141.960007 139.798706 129.490005 140.958206 148.899994 142.149796 138.419998 142.380402 146.779999 142.7883 136.369995 145.009506 130.300003 145.392197 135.830002 147.587402 138.210007 148.765503 140.470001 150.121094 142.619995 150.217896 142.240005 150.4319 147.869995 150.506897 136.630005 151.631195 121.059998 151.901596 158.509995 152.549606 130.139999 153.131607 151.320007 154.662003 639.26001 154.677002 695.840027 155.462204 149.320007 155.9207 121.18 156.011398 1309036.5 156.146896 158.949997 156.496399 341.23999 157.014404 1797.670044 158.007202 11042.790039 158.071304 818.200012 158.664505 140.479996 160.475494 159.199997 160.613907 147.679993 161.171707 125.5 161.453506 127.849998 162.091202 164.830002 163.6017 297.350006 163.9832 127.959999 164.951797 146.820007 165.149094 147.610001 166.792999 155.380005 166.822205 143.479996 167.698807 133.210007 169.399399 128.440002 170.881897 128.570007 171.1465 156.850006 172.019699 169.009995 172.326706 199.449997 172.638306 186.240005 173.379898 134.419998 174.066193 14877.429688 174.552505 130.850006 175.0327 164.910004 176.091599 141.490005 177.100998 118.150002 177.745697 145.679993 178.453201 142.229996 178.576004 131.880005 181.943405 116.989998 182.233307 177.899994 183.140503 131.25 183.223694 142.899994 183.947296 150.240005 185.060394 152.820007 185.839996 139.559998 186.033997 161.309998 187.037201 200.960007 187.391693 139.330002 188.012604 73119.421875 188.029602 6316.209961 188.046005 177.860001 189.005997 141.160004 189.113205 144.399994 189.322693 148.759995 189.367294 158.979996 190.9198 137.25 191.504807 140.660004 191.754898 134.820007 192.538696 129.690002 193.399399 145.270004 193.701294 146.559998 194.666702 157.729996 195.887207 144.889999 196.468399 133.740005 197.652496 155.820007 200.224503 158.619995 201.470703 137.949997 202.295898 152.889999 202.726501 152.960007 203.027298 530.059998 203.653198 132.990005 204.044296 361.119995 205.046494 683.719971 205.739197 151.059998 206.040207 10091.780273 207.296494 137.550003 208.953201 145.449997 209.665894 134.050003 210.961899 149.259995 211.192703 145.660004 211.237305 150.580002 212.138596 142.139999 212.341003 167.580002 213.113403 1399.569946 215.093002 133460.234375 216.635498 136.619995 217.108704 2222.840088 217.185303 144.160004 221.2341 133.990005 221.369003 148.300003 222.272995 131.869995 225.016296 153.389999 225.638 135.059998 227.045197 138.270004 227.289093 140.779999 228.292801 133.449997 228.372696 186.759995 229.224304 148.320007 230.689804 141.509995 232.314407 151.210007 232.6922 145.979996 232.9021 144.5 235.202301 148.919998 238.115204 143.649994 239.099594 138.279999 241.548706 145.660004 242.872101 121.059998 246.567001 119.980003 248.406006 141.779999 255.364807 140.0 256.926392 136.410004 259.903015 132.339996 259.970093 141.139999 261.753693 139.860001 263.063812 142.630005 263.613586 135.080002 264.731812 179.779999 264.769989 139.619995 267.102386 153.059998 269.153992 144.080002 271.151794 140.0 271.210907 143.289993 279.942108 152.699997 281.070892 44141.839844 282.338898 150.820007 283.691589 136.809998 284.559998 161.369995 285.078308 154.020004 286.93689 135.910004 288.511993 157.800003 290.248505 137.25 290.706085 127.82 END IONS BEGIN IONS TITLE=CCMSLIB00013934400 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxypyridazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=VLYWMPOKSSWJAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934400 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934400 SCANS=619 42.033798 1538.27002 52.917801 12629.240234 52.919201 11244.509766 59.0602 3697.25 65.038399 142055.65625 68.0131 1372.0 69.033302 14092.759766 80.013 1331.170044 80.049301 23239.310547 81.044601 1315.380005 85.039497 22231.509766 92.049301 1381451.5 93.052498 1882.410034 93.057198 19896.820312 94.065102 1917.530029 95.047897 1903.969971 95.060204 2676.360107 96.055496 5895.560059 97.039497 11315.549805 98.071198 3380.070068 108.044296 1345246.625 109.047699 2173.830078 110.059898 163142.421875 111.042603 24753.730469 120.055603 15364.980469 122.071404 3277.149902 124.050499 19360.279297 124.086998 25039.560547 125.058296 4666.109863 125.090401 1755.540039 126.066101 639579.0625 131.060394 1299.469971 146.071304 5535.52002 156.011398 233068.015625 158.007294 2949.77002 158.071503 1929.76001 172.0746 1361.23999 173.058502 6099.089844 174.066299 38991.238281 188.012604 14263.910156 188.029602 1266.680054 200.069305 2386.139893 206.040298 2602.379883 215.093094 32475.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013934401 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxypyridazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=VLYWMPOKSSWJAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934401 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934401 SCANS=620 52.918499 11098.610352 59.0602 9226.290039 65.038399 499035.625 68.012901 10046.290039 69.033302 12869.660156 80.049301 121377.351562 85.039497 59593.269531 92.049301 1391897.75 93.057198 29861.990234 96.055496 9175.740234 97.039497 14615.200195 98.071098 8952.80957 108.044296 1168976.75 110.059898 218203.1875 111.042603 95464.367188 120.055702 9022.519531 124.050499 26750.730469 124.0868 19613.269531 126.0662 395011.625 146.071304 23744.939453 156.011398 19906.289062 173.058502 16438.939453 174.066299 28027.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013934402 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxypyridazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=VLYWMPOKSSWJAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934402 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934402 SCANS=621 52.917702 12179.360352 52.919201 13051.650391 54.033699 11194.370117 65.038399 925412.5 68.012802 22478.75 80.049301 301965.09375 85.039398 51655.019531 92.049301 855184.3125 93.057098 28395.789062 108.044296 726243.8125 110.059898 130228.351562 111.042603 167092.484375 124.0504 22801.5 124.086899 10678.150391 126.066101 155381.25 146.071106 16341.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013934403 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxypyridazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=VLYWMPOKSSWJAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934403 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934403 SCANS=622 42.0336 9913.339844 52.9174 8933.950195 52.9189 13867.459961 53.038399 30791.75 54.033699 27117.5 65.038399 1104294.125 66.0336 12939.570312 67.0289 8822.129883 68.012802 31931.980469 80.049301 436652.9375 83.047897 10157.780273 85.039398 26527.900391 92.049301 383959.5625 93.057098 22436.269531 96.055496 7614.200195 108.044296 352065.28125 110.059898 50396.410156 111.042603 157903.15625 118.052299 13373.009766 124.050499 13566.490234 126.066101 43100.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013934404 PEPMASS=281.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfamethoxypyridazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1 INCHI=InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) INCHIAUX=VLYWMPOKSSWJAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934404 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934404 SCANS=623 53.038399 39618.359375 54.0336 27345.720703 65.038399 638773.0625 66.0336 9234.019531 68.012901 20980.5 80.049202 255748.40625 85.039398 30251.570312 92.049301 774627.75 93.057198 21791.25 108.044197 715767.9375 110.059898 138342.28125 111.042503 82754.75 120.055496 9438.030273 124.0504 16435.900391 124.0868 11874.330078 126.066101 266226.78125 146.071198 11199.549805 147.670502 21565.230469 147.678497 14339.19043 147.698593 23418.390625 147.708603 13151.990234 156.011307 70014.492188 173.058395 9442.959961 174.066193 22150.289062 215.092896 12835.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013934405 PEPMASS=256.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminoflubendazol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H10FN3O/c15-10-4-1-8(2-5-10)13(19)9-3-6-11-12(7-9)18-14(16)17-11/h1-7H,(H3,16,17,18) INCHIAUX=WINHLTQNRABBSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934405 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934405 SCANS=624 52.917301 4418.779785 52.9179 7324.419922 52.918598 9015.629883 52.919601 2791.610107 52.920101 1662.369995 256.088287 261347.65625 256.119385 1680.23999 END IONS BEGIN IONS TITLE=CCMSLIB00013934406 PEPMASS=256.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminoflubendazol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H10FN3O/c15-10-4-1-8(2-5-10)13(19)9-3-6-11-12(7-9)18-14(16)17-11/h1-7H,(H3,16,17,18) INCHIAUX=WINHLTQNRABBSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934406 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934406 SCANS=625 52.9175 5938.5 52.918999 10398.230469 52.9203 1815.540039 123.023804 92464.3125 123.034302 1787.699951 256.088287 191635.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013934407 PEPMASS=256.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminoflubendazol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H10FN3O/c15-10-4-1-8(2-5-10)13(19)9-3-6-11-12(7-9)18-14(16)17-11/h1-7H,(H3,16,17,18) INCHIAUX=WINHLTQNRABBSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934407 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934407 SCANS=626 52.9175 4190.350098 52.918201 9148.25 52.918999 6549.470215 52.919998 3122.060059 95.0289 15489.089844 113.039497 21516.380859 123.024002 402687.09375 123.034698 42888.808594 133.063293 6189.560059 256.088409 60000.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013934408 PEPMASS=256.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminoflubendazol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H10FN3O/c15-10-4-1-8(2-5-10)13(19)9-3-6-11-12(7-9)18-14(16)17-11/h1-7H,(H3,16,17,18) INCHIAUX=WINHLTQNRABBSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934408 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934408 SCANS=627 52.917198 4584.490234 52.918301 6555.669922 52.919201 8122.149902 52.919899 2243.98999 75.022797 5453.890137 95.028999 59938.261719 113.039703 88427.703125 123.024101 293093.625 123.035202 126072.140625 133.063599 38057.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013934409 PEPMASS=256.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminoflubendazol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H10FN3O/c15-10-4-1-8(2-5-10)13(19)9-3-6-11-12(7-9)18-14(16)17-11/h1-7H,(H3,16,17,18) INCHIAUX=WINHLTQNRABBSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934409 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934409 SCANS=628 52.917999 15140.730469 52.919498 7140.149902 75.022797 24507.400391 79.041603 4326.669922 93.033401 7989.850098 95.028999 96119.742188 105.044701 12485.480469 106.052498 14072.990234 113.039597 128502.007812 123.024101 99354.78125 123.035301 149412.875 133.063507 48766.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013934410 PEPMASS=256.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminoflubendazol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H10FN3O/c15-10-4-1-8(2-5-10)13(19)9-3-6-11-12(7-9)18-14(16)17-11/h1-7H,(H3,16,17,18) INCHIAUX=WINHLTQNRABBSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934410 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934410 SCANS=629 52.918098 14762.299805 52.919498 5383.22998 53.001999 1768.810059 74.0149 4257.759766 75.022697 75150.007812 79.041397 8699.320312 93.033401 4971.990234 95.0289 93362.960938 105.044601 23732.740234 106.052299 19656.900391 113.039497 113026.046875 123.0243 24696.849609 123.035103 111549.8125 133.063293 33414.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013934411 PEPMASS=256.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-Aminoflubendazol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H10FN3O/c15-10-4-1-8(2-5-10)13(19)9-3-6-11-12(7-9)18-14(16)17-11/h1-7H,(H3,16,17,18) INCHIAUX=WINHLTQNRABBSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934411 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934411 SCANS=630 74.014999 17146.800781 75.022797 79179.007812 78.033699 3143.25 79.041603 8752.160156 95.029099 53258.019531 105.0448 16978.240234 106.052597 9511.040039 113.039703 71167.84375 123.024101 176702.09375 123.035301 89094.296875 133.063599 23173.789062 147.664001 9605.19043 147.669907 17763.720703 147.677597 25207.160156 147.696106 14741.599609 147.701599 18326.109375 147.710495 16116.730469 256.089203 16388.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013934412 PEPMASS=337.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Firocoxib_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 INCHIAUX=FULAPETWGIGNMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934412 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934412 SCANS=631 52.918499 22582.099609 53.038399 6691.290039 55.054001 323355.125 130.077606 13669.780273 209.063095 54770.199219 237.057999 153342.96875 265.053101 78091.539062 283.063599 196274.0625 337.110809 22716.880859 END IONS BEGIN IONS TITLE=CCMSLIB00013934413 PEPMASS=337.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Firocoxib_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 INCHIAUX=FULAPETWGIGNMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934413 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934413 SCANS=632 52.9189 5020.399902 53.0383 10864.830078 55.054001 409037.03125 55.057201 7571.02002 55.058701 4427.350098 129.069794 20153.619141 130.077499 231055.640625 158.072403 12141.80957 159.0802 6620.259766 187.075195 11608.080078 209.063095 151310.4375 237.058105 165137.96875 265.053314 50591.398438 283.062897 6948.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013934414 PEPMASS=337.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Firocoxib_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 INCHIAUX=FULAPETWGIGNMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934414 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934414 SCANS=633 52.916901 3960.72998 52.917999 5395.439941 52.919102 17490.900391 53.038399 13870.990234 55.054001 372372.53125 115.054199 14420.759766 116.061996 9109.389648 117.069504 3927.580078 129.069702 61879.988281 130.077499 559449.875 131.085205 14218.419922 158.072601 50600.601562 159.080399 22295.660156 187.075104 9245.320312 209.063004 40463.109375 237.058105 55111.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013934415 PEPMASS=337.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Firocoxib_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 INCHIAUX=FULAPETWGIGNMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934415 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934415 SCANS=634 52.918201 12436.150391 52.919399 10455.44043 53.038399 17845.480469 55.054001 308896.0 115.054001 89386.25 116.061897 27924.609375 117.069603 8980.910156 129.069702 209108.984375 130.077499 498232.21875 131.085098 20639.080078 158.072601 27702.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013934416 PEPMASS=337.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Firocoxib_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 INCHIAUX=FULAPETWGIGNMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934416 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934416 SCANS=635 52.917702 9263.0 52.918999 10445.349609 53.038399 14447.160156 55.054001 213174.8125 91.054001 14564.950195 115.054001 205560.25 116.061798 31199.980469 117.069603 11606.900391 128.061996 20869.769531 129.069702 332578.34375 130.077499 218310.84375 131.085495 6697.330078 141.069794 9273.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934417 PEPMASS=337.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Firocoxib_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 INCHIAUX=FULAPETWGIGNMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934417 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934417 SCANS=636 52.917 8840.599609 52.918201 7488.600098 52.919399 12077.200195 53.038399 15416.959961 55.0541 134853.875 91.0541 22386.669922 107.049103 3752.47998 115.046204 1842.900024 115.054199 296002.1875 116.061897 20978.039062 117.07 10801.730469 127.054497 4277.5 128.062103 56862.910156 129.069901 343327.1875 130.077606 68480.296875 141.070007 5346.660156 145.064697 6220.259766 157.064102 1756.930054 END IONS BEGIN IONS TITLE=CCMSLIB00013934418 PEPMASS=337.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Firocoxib_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 INCHIAUX=FULAPETWGIGNMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934418 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934418 SCANS=637 53.038502 13380.009766 55.0541 163605.734375 91.0541 15537.230469 115.0541 192021.359375 116.061897 17504.550781 128.061996 70949.023438 129.069901 195131.109375 130.077698 285481.46875 131.085205 9308.110352 145.064804 10349.469727 147.664093 10186.799805 147.673599 21491.300781 147.680298 9379.230469 147.695297 19226.720703 147.704193 19120.599609 158.072693 24643.0 159.080704 9452.219727 209.063507 23286.220703 237.058395 39203.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013934419 PEPMASS=325.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxyphenbutazone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 INCHIAUX=HFHZKZSRXITVMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934419 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934419 SCANS=638 52.918098 22734.810547 52.9198 4872.549805 71.085297 6159.709961 94.064903 13451.019531 108.0439 3478.649902 120.044197 93994.742188 160.111893 11512.570312 162.127594 7870.330078 178.122604 14481.879883 188.106995 5397.740234 190.122696 47425.308594 200.106903 6207.299805 204.102005 207064.484375 206.117905 8920.580078 227.081604 27012.419922 232.097 46986.800781 325.155701 39955.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013934420 PEPMASS=325.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxyphenbutazone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 INCHIAUX=HFHZKZSRXITVMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934420 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934420 SCANS=639 52.9184 8699.089844 69.069801 6411.040039 81.033203 17067.160156 92.049301 27372.859375 94.064903 29527.580078 108.044197 25300.119141 120.044296 128439.820312 148.0392 54827.011719 149.046997 9237.910156 160.112106 42518.460938 162.055099 15033.589844 162.127701 14755.040039 176.106903 14792.599609 178.122604 15816.900391 190.050003 10104.459961 190.122894 13010.360352 200.107193 9351.759766 204.102097 142133.796875 206.117996 7001.290039 227.081894 16543.449219 232.097595 10646.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013934421 PEPMASS=325.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxyphenbutazone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 INCHIAUX=HFHZKZSRXITVMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934421 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934421 SCANS=640 52.917301 6022.52002 52.918499 9432.400391 52.919498 10449.169922 55.017601 10881.019531 69.069702 7808.220215 77.0383 13197.070312 81.033203 48513.578125 92.049202 70025.617188 94.064796 38536.648438 95.048798 23294.039062 104.049103 8187.0 106.064903 13163.290039 108.044197 46273.140625 120.044197 79004.203125 122.0597 14332.30957 148.039093 97391.742188 149.046906 38591.390625 160.111893 28027.550781 162.054794 25127.310547 162.127594 5284.919922 176.106995 10534.5 190.049805 9983.570312 204.1017 29905.640625 227.081207 6239.220215 END IONS BEGIN IONS TITLE=CCMSLIB00013934422 PEPMASS=325.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxyphenbutazone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 INCHIAUX=HFHZKZSRXITVMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934422 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934422 SCANS=641 41.038502 5211.97998 52.917198 7181.600098 52.9189 19507.150391 53.038399 12065.450195 55.017601 14428.870117 65.038399 8338.200195 69.069702 5031.569824 77.038399 34905.628906 81.033302 63566.460938 92.049301 78610.070312 93.057198 8457.030273 94.064903 39600.839844 95.049004 47074.761719 104.049301 14064.870117 105.044701 7662.790039 106.064903 17061.720703 108.044296 53060.269531 110.060204 3881.25 118.064903 4292.339844 120.044296 39099.640625 122.059898 15073.580078 130.064804 7042.189941 134.059998 3508.98999 148.039307 74148.75 149.047104 50821.710938 160.112 7238.609863 162.054901 14997.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013934423 PEPMASS=325.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxyphenbutazone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 INCHIAUX=HFHZKZSRXITVMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934423 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934423 SCANS=642 41.038399 5685.600098 51.0228 4339.029785 52.9174 12478.429688 52.919102 14353.139648 53.038399 18225.310547 55.0177 15241.929688 65.0383 19567.5 77.0383 52867.980469 81.033302 66569.773438 92.049301 58526.148438 93.057098 12852.349609 94.0411 3228.179932 94.064903 30239.939453 95.048897 69331.789062 104.049301 9209.75 105.044601 11263.80957 106.065102 12995.549805 108.044197 47496.191406 110.059601 2495.419922 117.057297 2931.699951 118.065102 3251.530029 120.044296 23210.759766 122.059898 8318.099609 130.065094 4654.680176 134.059692 4599.790039 146.059998 2909.129883 148.0392 43536.679688 149.046997 37206.269531 162.054901 7288.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013934424 PEPMASS=325.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxyphenbutazone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 INCHIAUX=HFHZKZSRXITVMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934424 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934424 SCANS=643 41.038399 2967.649902 51.0228 11793.669922 52.9175 14269.459961 52.9193 13094.790039 53.038399 20316.939453 55.0177 12614.959961 65.038399 35617.808594 66.046303 2059.449951 67.041603 3956.590088 77.034302 1733.920044 77.038399 63224.828125 79.054199 2290.639893 80.0494 3999.949951 81.033302 62511.519531 92.049301 39182.328125 93.057098 12744.759766 94.0411 5868.0 94.065002 18690.230469 95.042801 2745.060059 95.048897 77842.421875 104.049301 6430.600098 105.044502 13608.209961 106.064903 7522.0 107.0494 2490.820068 108.044197 34447.359375 111.043999 1788.449951 118.065002 4906.290039 120.044296 20896.789062 121.051598 1529.880005 122.060097 3327.469971 130.065002 3702.719971 134.059998 4002.389893 148.039307 16621.150391 149.047104 14570.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934425 PEPMASS=325.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxyphenbutazone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 INCHIAUX=HFHZKZSRXITVMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934425 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934425 SCANS=644 51.022701 15420.139648 53.038399 11064.490234 55.017601 9261.870117 65.0383 21630.060547 69.069801 3108.469971 77.0383 42552.351562 81.033203 50187.648438 92.049301 43983.300781 93.057098 8116.720215 94.041199 3060.5 94.064903 23757.279297 95.048897 48077.121094 104.049301 6712.830078 105.044601 10022.669922 106.064903 10855.879883 108.044197 33141.628906 110.059799 2365.709961 118.064903 3853.080078 120.044098 35134.539062 122.059799 7335.810059 130.064896 3521.459961 134.059906 2722.219971 146.060196 2175.580078 147.660507 3848.560059 147.669495 23644.369141 147.679092 24718.240234 147.694199 9156.80957 147.701401 23834.560547 147.706497 2414.409912 147.7117 12374.80957 148.039093 56012.101562 149.046997 33065.308594 160.111694 10889.080078 162.054901 14174.570312 176.107193 2860.48999 190.050293 3093.560059 204.1017 15875.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013934426 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naproxen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) INCHIAUX=CMWTZPSULFXXJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934426 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934426 SCANS=645 185.0961 1424031.875 231.101807 92225.171875 231.1492 35631.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013934427 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naproxen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) INCHIAUX=CMWTZPSULFXXJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934427 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934427 SCANS=646 52.917702 8630.830078 52.919899 3135.560059 129.069794 2960.310059 153.069794 35377.21875 154.077606 45440.550781 155.085403 40226.96875 156.0569 3671.409912 157.064407 2479.429932 158.072495 37184.460938 170.072601 163041.015625 185.0961 1102752.0 186.099396 3201.179932 189.102097 2272.72998 231.149597 16648.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013934428 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naproxen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) INCHIAUX=CMWTZPSULFXXJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934428 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934428 SCANS=647 115.0541 28235.0 128.061798 17943.580078 129.069702 26907.900391 142.077606 38085.449219 152.062103 23956.740234 153.069794 163206.453125 154.077606 159959.734375 155.085403 108849.75 156.056793 14327.25 158.072495 58340.339844 169.064697 41650.410156 170.072495 448079.375 185.095993 328430.375 END IONS BEGIN IONS TITLE=CCMSLIB00013934429 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naproxen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) INCHIAUX=CMWTZPSULFXXJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934429 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934429 SCANS=648 52.9189 16076.959961 115.054199 127709.132812 128.062103 47446.648438 129.069794 40751.820312 141.069901 107043.382812 142.077805 123373.578125 143.049301 14498.780273 145.064804 11084.480469 152.062103 116380.890625 153.069901 216276.84375 154.077805 154969.265625 155.049103 21444.150391 155.085495 52593.578125 156.057404 6219.52002 158.072693 39399.488281 169.064804 131875.59375 170.072693 305035.59375 171.0802 14427.19043 181.076401 11016.349609 184.088394 6295.810059 185.096207 38012.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013934430 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naproxen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) INCHIAUX=CMWTZPSULFXXJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934430 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934430 SCANS=649 115.054001 282171.4375 127.0541 18072.759766 128.061905 72686.609375 129.069702 26461.130859 141.069794 359380.84375 142.077606 115220.492188 145.064499 15034.280273 152.061996 192904.21875 153.069794 175486.234375 154.077698 66582.742188 155.048904 18340.5 158.072601 14646.629883 169.064804 131346.265625 170.072601 87471.632812 END IONS BEGIN IONS TITLE=CCMSLIB00013934431 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naproxen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) INCHIAUX=CMWTZPSULFXXJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934431 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934431 SCANS=650 115.054001 460691.71875 127.054199 26494.259766 128.061905 74216.0625 141.069702 486332.34375 142.077606 48303.460938 152.061905 190488.9375 153.069794 124278.21875 154.077499 17178.669922 169.064697 68552.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013934432 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Naproxen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) INCHIAUX=CMWTZPSULFXXJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934432 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934432 SCANS=651 89.038399 46498.710938 115.0541 414030.09375 128.061905 51673.921875 129.069794 19879.220703 141.069794 237565.078125 142.077499 58341.050781 152.061905 138826.8125 153.069794 140444.65625 154.077606 86210.078125 155.085403 35262.429688 158.072601 22417.390625 169.064697 76248.523438 170.072601 185055.171875 185.0961 52934.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013934433 PEPMASS=242.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenamic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1 INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934433 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934433 SCANS=652 52.917599 3504.550049 52.918098 6587.410156 52.9189 4849.490234 52.919601 5521.140137 224.106903 997401.1875 225.110306 2991.340088 242.117294 132078.0 242.284302 7878.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013934434 PEPMASS=242.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenamic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1 INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934434 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934434 SCANS=653 52.917099 2036.400024 52.9179 2731.639893 52.919601 2724.290039 209.083298 59932.738281 223.096497 1763.189941 224.106995 900435.5 225.111206 2247.889893 END IONS BEGIN IONS TITLE=CCMSLIB00013934435 PEPMASS=242.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenamic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1 INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934435 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934435 SCANS=654 52.9175 2108.159912 52.918098 6649.259766 52.918701 8055.410156 52.919399 3385.560059 179.072601 1790.079956 180.080795 33552.570312 181.088303 15040.860352 194.095993 2077.47998 196.075302 1647.829956 208.075699 28473.449219 209.083405 426871.625 222.0914 10518.169922 223.097794 10181.650391 224.106995 456035.125 END IONS BEGIN IONS TITLE=CCMSLIB00013934436 PEPMASS=242.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenamic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1 INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934436 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934436 SCANS=655 52.917198 6305.009766 52.9184 8770.419922 52.919498 10891.459961 179.072906 14919.879883 180.080795 252757.984375 181.088394 69122.109375 183.0681 10649.459961 191.072906 1619.290039 194.096497 8521.120117 208.075699 163321.515625 209.083496 441451.875 222.091797 9670.889648 223.098495 8760.349609 224.107101 80602.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013934437 PEPMASS=242.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenamic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1 INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934437 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934437 SCANS=656 52.916801 2825.800049 52.9175 2542.189941 52.9184 8237.580078 52.919201 8884.969727 77.038399 5014.439941 92.025299 4214.470215 95.049103 3669.080078 152.061996 9016.629883 153.070297 3428.850098 154.065201 4539.080078 166.065002 5697.779785 167.072205 4529.02002 178.064697 4103.02002 179.072998 47080.878906 180.080704 541076.3125 181.088196 55840.910156 183.067703 13081.870117 193.088898 2575.649902 194.095993 13504.980469 196.075607 2918.669922 207.067902 6661.589844 208.075607 231473.09375 209.083405 135305.796875 209.105804 1683.27002 222.0914 9105.570312 223.097595 1605.420044 224.106903 3410.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013934438 PEPMASS=242.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenamic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1 INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934438 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934438 SCANS=657 152.061905 54755.851562 179.072998 120730.21875 180.080795 596504.875 208.075806 128604.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013934439 PEPMASS=242.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mefenamic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1 INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934439 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934439 SCANS=658 51.0229 14503.679688 77.038498 23529.660156 95.049202 15072.599609 128.049393 18537.099609 147.667297 16068.769531 147.677002 20745.189453 147.697693 21003.859375 147.707504 17027.880859 151.054398 13607.429688 152.061996 90718.132812 178.065094 50750.191406 179.072998 80231.992188 180.080795 359029.125 181.088394 32545.470703 208.075699 136476.78125 209.083496 294762.46875 224.107101 140200.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013934440 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamoxole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1 INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) INCHIAUX=CYFLXLSBHQBMFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934440 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934440 SCANS=659 42.033699 11344.339844 43.017799 1686.359985 44.0131 1678.670044 44.0494 38995.359375 52.917099 1972.48999 52.9179 13224.80957 52.919399 8661.209961 54.033699 11227.209961 55.0177 17752.039062 58.065102 1871.569946 65.038399 158916.65625 68.049301 28358.320312 69.057098 18712.439453 70.064903 43717.871094 71.060204 36919.101562 72.044296 5124.560059 80.049301 22702.990234 83.060204 1687.689941 85.075897 4887.040039 86.059998 3903.610107 92.043297 512.559998 92.049301 1245626.25 93.052498 887.299988 93.057404 2808.909912 94.065002 1995.650024 95.060303 634.380005 96.044296 29761.550781 108.044296 1096025.5 109.047798 845.25 110.052299 499.769989 110.059998 155895.328125 110.068901 2705.780029 111.055199 25235.75 112.054497 650.23999 112.063004 116970.96875 112.071098 505.779999 113.0709 628472.4375 113.079498 1222.079956 120.055603 12207.459961 140.016495 49456.339844 156.011505 130146.75 173.014099 435.660004 END IONS BEGIN IONS TITLE=CCMSLIB00013934441 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfamoxole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1 INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) INCHIAUX=CYFLXLSBHQBMFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934441 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934441 SCANS=660 53.002102 1219.22998 53.038399 36520.96875 54.0336 25801.589844 55.0177 18789.400391 58.064999 1443.800049 63.0229 1130.369995 64.017998 379.630005 65.035103 397.100006 65.038399 579348.6875 65.042297 2040.939941 66.033699 5993.189941 68.049301 26240.259766 69.057098 11177.219727 70.061401 428.029999 70.064903 70818.023438 71.060204 16720.119141 72.044296 2610.409912 76.151604 336.350006 80.044296 766.559998 80.049301 202352.984375 83.060501 784.609985 85.075897 2337.350098 86.059799 940.400024 92.043297 601.909973 92.049301 665305.125 92.055901 403.630005 93.057297 2773.719971 96.044296 14096.75 108.044296 568008.125 108.052002 446.690002 110.052399 617.340027 110.059898 129183.476562 110.068604 1352.540039 111.055199 26259.330078 112.0214 541.109985 112.063004 39411.210938 113.061996 534.880005 113.070801 229322.609375 120.055702 6389.47998 140.016495 23135.599609 147.665604 17792.289062 147.675797 25557.330078 147.695908 22129.470703 147.704895 21540.490234 147.713699 6471.720215 156.011398 34356.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013934442 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamoxole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1 INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) INCHIAUX=CYFLXLSBHQBMFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934442 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934442 SCANS=661 42.033699 98436.226562 43.0177 9485.879883 43.0289 9717.099609 52.018501 10098.05957 52.918098 21627.269531 53.038502 16521.080078 54.0336 186887.953125 64.124702 9535.410156 65.0383 1940257.25 66.0336 12392.709961 68.049301 12240.370117 69.053398 11400.44043 69.056999 185600.65625 70.064903 806653.0 80.049202 490518.09375 80.054901 20504.720703 83.059998 22516.720703 92.049202 4706973.5 93.056999 25998.919922 94.0653 10299.419922 97.039497 14581.910156 108.044197 3811248.5 110.059799 722011.3125 110.068703 16170.129883 111.055099 250341.5625 111.063904 19622.199219 112.0215 19466.390625 112.062897 376476.875 113.070702 1851552.125 120.055702 29131.619141 140.005096 15790.610352 140.016296 204219.28125 156.011307 59691.0 202.719894 9356.669922 215.546997 11102.05957 273.504395 9308.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013934443 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamoxole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1 INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) INCHIAUX=CYFLXLSBHQBMFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934443 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934443 SCANS=662 41.038399 27794.449219 42.0336 183777.984375 42.121201 8287.169922 43.017601 26571.730469 43.0289 24098.390625 43.054199 9476.700195 44.012901 15344.400391 52.917999 24752.169922 53.038399 56194.960938 54.0336 233690.46875 55.054298 9424.459961 58.2421 10235.30957 65.038399 3658374.5 66.033699 25141.240234 68.049202 21499.330078 69.053497 8822.030273 69.057098 117850.570312 69.1632 9399.509766 70.064903 957828.5625 77.0186 8866.25 80.049202 1107958.875 83.049202 12433.929688 83.060204 17950.470703 85.2229 10386.759766 90.0336 16701.710938 92.049301 2855044.75 93.057098 38191.980469 108.044197 2346829.75 110.059898 417562.625 111.055099 283893.21875 112.021301 18154.240234 112.062897 113171.023438 113.070801 769769.5 140.016403 91789.796875 142.456894 11651.320312 168.216995 9932.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013934444 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamoxole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1 INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) INCHIAUX=CYFLXLSBHQBMFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934444 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934444 SCANS=663 41.038399 50169.738281 42.0336 310538.59375 43.017601 25096.820312 43.028999 17201.130859 43.054199 21490.169922 44.012901 27045.890625 50.483601 8485.179688 52.9184 26200.640625 53.038399 144058.765625 54.0336 234871.8125 55.0177 18442.25 56.049301 21188.939453 64.018303 8831.490234 65.0383 4152929.25 66.0336 55003.308594 68.049202 33725.960938 69.044098 8710.719727 69.056999 31923.359375 70.064903 664008.0625 80.049202 1474264.625 83.048897 12128.839844 84.044701 9169.910156 88.067497 9445.69043 90.033401 15133.410156 92.049202 1221919.875 93.057198 30107.699219 96.044502 8897.290039 97.0392 13669.980469 101.083801 8533.679688 102.926003 8485.419922 104.656799 9121.570312 108.044197 1111017.5 110.059799 147723.9375 111.047096 11751.740234 111.055099 218581.71875 112.021599 13165.959961 112.062897 22985.769531 113.070702 234893.328125 123.013603 15225.879883 124.677299 9727.040039 140.016205 27581.689453 164.548401 9269.379883 181.961105 10127.150391 184.207001 9804.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013934445 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamoxole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1 INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) INCHIAUX=CYFLXLSBHQBMFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934445 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934445 SCANS=664 52.917 10560.969727 52.9193 22211.550781 65.038696 17805.509766 92.0495 450023.8125 94.065201 34083.179688 108.044403 939862.9375 110.060097 79888.070312 111.055298 221806.171875 112.054199 12126.129883 112.063103 433705.625 113.0709 2195310.5 116.3647 11196.30957 119.140297 10254.169922 120.055702 28433.949219 140.016495 1056768.5 149.622604 9365.740234 156.011398 5695663.0 158.026993 96622.398438 160.006607 10754.919922 161.106995 12908.790039 175.016998 45614.53125 175.084 14220.589844 268.075104 3453970.25 268.1427 96309.171875 270.912689 9929.549805 END IONS BEGIN IONS TITLE=CCMSLIB00013934446 PEPMASS=285.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfachloropyridazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)N=N1 INCHI=InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) INCHIAUX=XOXHILFPRYWFOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934446 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934446 SCANS=665 52.9175 11252.5 52.918701 7825.220215 52.919701 6371.160156 65.038696 2775.169922 92.043503 1315.52002 92.0494 112015.257812 92.056 1410.170044 94.065102 3146.189941 108.044403 217062.375 110.060097 16982.730469 120.055702 3187.879883 130.016693 29268.269531 156.011398 1464065.375 285.020996 212020.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013934447 PEPMASS=285.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfachloropyridazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)N=N1 INCHI=InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) INCHIAUX=XOXHILFPRYWFOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934447 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934447 SCANS=666 52.916401 1684.050049 52.917301 5968.640137 52.918598 8096.52002 52.919701 3693.199951 65.038399 30743.740234 92.049301 683444.75 94.064903 2596.610107 108.044197 824261.8125 110.052299 872.609985 110.059898 42083.808594 120.055603 7285.910156 130.016602 55881.429688 156.011398 936871.75 219.044601 914.630005 END IONS BEGIN IONS TITLE=CCMSLIB00013934448 PEPMASS=285.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfachloropyridazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)N=N1 INCHI=InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) INCHIAUX=XOXHILFPRYWFOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934448 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934448 SCANS=667 52.916901 952.679993 52.917702 9727.290039 52.919102 11667.75 65.035004 1096.699951 65.0383 135564.796875 80.049202 18146.960938 92.049202 1129144.375 94.064903 1113.189941 108.044197 992002.5 110.052299 1227.72998 110.059799 136377.5 110.068398 1546.079956 120.055496 11465.900391 130.016602 59559.269531 154.677902 2207.310059 156.011307 139017.90625 184.073898 1782.619995 END IONS BEGIN IONS TITLE=CCMSLIB00013934449 PEPMASS=285.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfachloropyridazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)N=N1 INCHI=InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) INCHIAUX=XOXHILFPRYWFOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934449 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934449 SCANS=668 52.9175 9038.280273 52.918598 9478.049805 52.919601 7526.950195 65.038399 395917.34375 67.028801 1150.300049 80.0448 1651.569946 80.049301 80441.570312 92.049301 995362.8125 94.065201 1073.349976 108.044197 763281.5 110.0522 1384.97998 110.059898 158870.84375 110.068497 2050.139893 120.055702 5546.689941 130.016602 54794.25 156.011505 9626.509766 184.074997 3325.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013934450 PEPMASS=285.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfachloropyridazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)N=N1 INCHI=InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) INCHIAUX=XOXHILFPRYWFOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934450 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934450 SCANS=669 52.9175 5694.890137 52.9188 16605.699219 53.038502 7263.959961 65.038399 700762.0 67.0289 10017.410156 80.049301 199835.4375 92.049301 574517.5 108.044197 439739.71875 110.059898 85401.3125 130.016602 35257.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013934451 PEPMASS=285.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfachloropyridazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)N=N1 INCHI=InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) INCHIAUX=XOXHILFPRYWFOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934451 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934451 SCANS=670 52.9174 7685.549805 52.918701 13841.780273 53.038399 20505.660156 65.038399 840732.3125 66.033798 8027.160156 67.0289 13763.929688 80.049301 281894.84375 92.049301 255000.703125 108.044296 203271.15625 110.059998 29037.509766 130.016693 17293.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013934452 PEPMASS=285.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfachloropyridazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)N=N1 INCHI=InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) INCHIAUX=XOXHILFPRYWFOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934452 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934452 SCANS=671 53.038502 25444.640625 65.038399 473388.40625 80.0494 165847.1875 92.0494 564096.75 108.044403 475074.90625 110.059998 102033.726562 130.0168 36522.671875 147.669403 22561.080078 147.678299 23989.230469 147.699493 32396.369141 147.7108 15449.730469 156.011505 38432.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013934453 PEPMASS=238.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazole amine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17) INCHIAUX=GPMHHSJZGVOEFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934453 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934453 SCANS=672 52.917599 3405.030029 52.917999 7819.609863 52.9189 8038.109863 105.033096 1965.449951 206.0383 2974.429932 238.097702 407735.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013934454 PEPMASS=238.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazole amine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17) INCHIAUX=GPMHHSJZGVOEFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934454 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934454 SCANS=673 52.916698 2071.639893 52.9188 9823.820312 52.9193 5138.350098 77.038498 3980.26001 105.033302 116700.039062 206.0383 12229.349609 238.097702 278899.375 238.123398 3597.889893 END IONS BEGIN IONS TITLE=CCMSLIB00013934455 PEPMASS=238.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazole amine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17) INCHIAUX=GPMHHSJZGVOEFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934455 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934455 SCANS=674 52.917198 7105.220215 52.919102 13523.870117 77.0383 63833.730469 95.042801 3494.76001 95.048897 79808.429688 105.033203 374850.375 105.045097 12406.830078 133.063293 14389.769531 206.038498 6321.529785 238.097595 77711.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013934456 PEPMASS=238.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazole amine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17) INCHIAUX=GPMHHSJZGVOEFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934456 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934456 SCANS=675 51.0229 5746.209961 52.918201 15453.769531 52.919701 7329.25 77.034103 2933.350098 77.038399 154112.609375 95.042702 2489.080078 95.049004 205207.09375 105.033401 222421.515625 105.044701 40894.609375 132.056 2990.379883 133.063507 50238.761719 191.015396 5509.939941 238.097595 3154.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013934457 PEPMASS=238.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazole amine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17) INCHIAUX=GPMHHSJZGVOEFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934457 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934457 SCANS=676 51.0228 15202.019531 52.9174 9394.839844 52.9189 8687.120117 52.919899 6486.680176 77.038399 167228.625 79.041801 5555.189941 95.0429 2522.840088 95.049004 211042.65625 95.056099 2173.570068 105.033401 55600.210938 105.044701 67035.15625 106.052498 20239.550781 133.063599 57105.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013934458 PEPMASS=238.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mebendazole amine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17) INCHIAUX=GPMHHSJZGVOEFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934458 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934458 SCANS=677 50.015099 2141.25 51.022701 44057.828125 52.918301 18875.179688 52.919998 3990.52002 77.0383 142904.890625 78.0336 2404.310059 79.041397 15126.679688 95.048798 165782.875 105.033401 12023.830078 105.044502 74828.273438 106.0522 27472.050781 133.063202 35079.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013934459 PEPMASS=238.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mebendazole amine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17) INCHIAUX=GPMHHSJZGVOEFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934459 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934459 SCANS=678 50.014999 5853.740234 51.0228 48611.808594 52.030701 2649.219971 77.034103 2827.310059 77.038399 92794.867188 78.033699 6465.279785 79.041702 7944.609863 95.049004 146145.703125 105.033401 116867.039062 105.044701 56673.21875 106.052597 10731.280273 133.0634 29540.419922 147.664993 12096.540039 147.671204 15898.669922 147.678101 20226.490234 147.696899 15696.69043 147.702393 18117.019531 147.710907 12003.160156 238.098007 14441.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013934460 PEPMASS=315.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rofecoxib_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1 INCHI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 INCHIAUX=RZJQGNCSTQAWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934460 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934460 SCANS=679 52.917599 14965.009766 52.919498 12695.349609 154.677994 1017.830017 191.085693 2367.419922 192.093002 27644.359375 206.072906 1139.369995 218.072495 16197.580078 236.082993 35111.960938 269.063293 64036.371094 297.058197 106437.507812 315.068695 147838.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013934461 PEPMASS=315.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rofecoxib_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1 INCHI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 INCHIAUX=RZJQGNCSTQAWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934461 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934461 SCANS=680 52.917198 9495.860352 52.9193 12343.379883 190.077896 8803.719727 191.085602 32231.720703 192.093307 184646.625 206.072601 55444.148438 207.080399 16959.419922 208.088303 4000.199951 218.0728 57613.210938 236.083206 26944.679688 269.063293 228393.4375 297.058014 24845.880859 END IONS BEGIN IONS TITLE=CCMSLIB00013934462 PEPMASS=315.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rofecoxib_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1 INCHI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 INCHIAUX=RZJQGNCSTQAWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934462 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934462 SCANS=681 52.917599 14255.200195 52.919201 9913.080078 52.9203 2680.179932 103.054199 3114.219971 115.054497 3181.340088 130.041 1423.439941 131.049301 6368.02002 152.062103 2956.100098 154.675797 1811.0 165.070007 4072.429932 178.077896 88556.96875 179.0849 4497.950195 189.070099 18348.720703 190.078003 105474.0 190.097198 1926.76001 191.085693 141183.78125 192.093506 174629.375 194.0728 1311.859985 206.072906 167828.96875 207.080704 55237.78125 208.088593 3944.280029 218.072998 42479.621094 269.06369 91436.539062 275.980499 1115.579956 END IONS BEGIN IONS TITLE=CCMSLIB00013934463 PEPMASS=315.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rofecoxib_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1 INCHI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 INCHIAUX=RZJQGNCSTQAWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934463 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934463 SCANS=682 52.917999 17131.349609 52.9193 8714.75 103.054001 7293.919922 115.0541 13093.129883 131.048996 5226.779785 152.061905 35901.789062 165.069794 18447.990234 177.069794 17691.359375 178.077606 210108.3125 179.085297 9229.5 189.069794 141305.65625 190.077606 149951.65625 191.085403 256009.171875 192.093094 58930.78125 206.072601 70534.828125 207.080399 42243.101562 218.072601 14985.80957 269.062988 8928.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013934464 PEPMASS=315.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rofecoxib_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1 INCHI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 INCHIAUX=RZJQGNCSTQAWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934464 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934464 SCANS=683 52.918098 21537.009766 103.053902 8204.620117 115.0541 25043.130859 152.061996 84715.820312 165.069794 53140.480469 176.062103 5730.390137 177.070007 47850.941406 178.077698 179285.546875 179.085205 7771.390137 189.069901 304400.15625 190.077698 87672.28125 191.085495 224234.5625 192.092697 8987.639648 206.072403 8801.379883 207.080399 16130.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013934465 PEPMASS=315.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rofecoxib_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1 INCHI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 INCHIAUX=RZJQGNCSTQAWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934465 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934465 SCANS=684 52.9179 18696.830078 115.0541 34689.691406 152.061996 117812.289062 165.069901 108771.8125 176.062103 26746.359375 177.069901 62730.199219 178.077698 100041.710938 189.069901 409687.3125 190.077606 63461.351562 191.085602 111394.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013934466 PEPMASS=315.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rofecoxib_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1 INCHI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 INCHIAUX=RZJQGNCSTQAWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934466 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934466 SCANS=685 115.054001 25233.210938 147.664001 13807.0 147.673492 24591.869141 147.695404 23274.109375 147.702194 8864.44043 147.706497 13660.830078 151.054199 10584.320312 152.061996 77416.25 163.054199 26645.179688 164.061905 10394.660156 165.069901 79817.546875 176.062103 33607.980469 177.069901 33861.269531 178.077698 141405.734375 187.054398 14569.879883 188.062195 33326.25 189.069901 354948.15625 190.077698 111864.40625 191.085602 202705.890625 192.093307 86195.242188 206.072693 90743.0625 207.080505 37682.941406 218.0728 24794.669922 269.06369 67284.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013934467 PEPMASS=258.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolmetin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 INCHI=InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) INCHIAUX=UPSPUYADGBWSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934467 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934467 SCANS=686 52.917198 2670.73999 52.9179 6880.140137 52.918701 7079.859863 52.919498 6336.120117 91.054199 7016.379883 94.064903 39494.238281 109.064697 6482.02002 119.048897 2245218.25 166.049805 14381.400391 212.106506 3026.850098 226.180298 3707.070068 258.112701 307486.875 END IONS BEGIN IONS TITLE=CCMSLIB00013934468 PEPMASS=258.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolmetin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 INCHI=InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) INCHIAUX=UPSPUYADGBWSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934468 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934468 SCANS=687 52.9174 4713.589844 52.9188 5231.790039 52.9198 3616.47998 91.048203 1755.27002 91.054001 99776.75 94.064903 11239.389648 109.064598 49598.109375 118.728699 1937.579956 119.040298 2168.77002 119.048897 2706647.0 119.0588 2025.550049 120.052597 2481.77002 166.049805 55806.890625 212.106705 4974.089844 258.113007 1641.339966 END IONS BEGIN IONS TITLE=CCMSLIB00013934469 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolmetin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 INCHI=InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) INCHIAUX=UPSPUYADGBWSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934469 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934469 SCANS=688 52.9174 9018.259766 52.918201 3158.179932 52.9188 8107.47998 52.919701 3647.600098 65.038399 17531.060547 91.054001 543696.5625 92.0495 2978.01001 93.057198 5589.640137 94.065002 7955.189941 106.036697 1913.890015 109.064598 219307.53125 119.049004 1875323.875 119.059601 148917.703125 120.0439 2219.840088 121.0522 2756.01001 148.039093 5345.589844 166.049896 74711.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013934470 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolmetin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 INCHI=InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) INCHIAUX=UPSPUYADGBWSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934470 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934470 SCANS=689 52.9179 14827.120117 52.9188 6669.899902 65.0383 78088.492188 91.054001 1255552.625 92.049202 15638.719727 92.056702 1842.079956 93.057098 42086.039062 94.064903 11094.44043 108.044296 5266.140137 109.056198 1491.98999 109.064598 301786.78125 110.059799 4170.709961 119.049004 780663.0 119.059898 183012.890625 120.0439 1463.150024 121.052002 5475.459961 148.0392 12915.950195 166.049805 36904.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013934471 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolmetin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 INCHI=InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) INCHIAUX=UPSPUYADGBWSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934471 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934471 SCANS=690 52.030701 5012.580078 52.9174 5775.049805 52.9184 8387.75 52.9193 6952.589844 53.038399 2124.23999 55.0177 3260.340088 63.0228 2743.320068 65.038399 254301.984375 66.046204 4552.580078 80.049202 2486.080078 91.054001 1536599.75 92.049301 23560.949219 93.057098 73234.382812 94.064903 7664.240234 108.044197 4661.799805 109.064697 188956.46875 110.0597 2095.459961 119.049004 218572.40625 119.060097 103307.507812 148.039001 4995.549805 166.049896 8880.55957 END IONS BEGIN IONS TITLE=CCMSLIB00013934472 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tolmetin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 INCHI=InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) INCHIAUX=UPSPUYADGBWSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934472 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934472 SCANS=691 41.038502 5159.47998 51.0228 4756.560059 52.030499 15666.570312 52.917599 8742.919922 52.918598 7203.910156 52.919399 7566.990234 53.038399 3521.01001 55.0177 3889.330078 63.022701 9165.349609 65.0383 500734.15625 65.042297 2802.379883 66.046204 8041.240234 67.041496 2728.719971 80.049004 2412.98999 91.054001 1286030.125 92.049202 24098.669922 93.057098 71341.5625 94.065002 3192.699951 109.064598 75700.703125 119.048897 50386.570312 119.060097 36365.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013934473 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tolmetin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1 INCHI=InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) INCHIAUX=UPSPUYADGBWSHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934473 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934473 SCANS=692 51.0228 11631.540039 52.030602 13945.290039 63.0228 16449.910156 65.038399 355914.8125 91.0541 916565.125 92.0494 16237.530273 93.057198 37601.800781 109.064796 150095.875 119.049202 569071.4375 119.060097 88944.710938 147.665497 12713.230469 147.671707 14261.740234 147.678101 16296.769531 147.696198 17070.740234 147.703598 21350.509766 147.710999 9218.889648 166.050095 30600.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013934474 PEPMASS=313.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxyflunixin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=C(C=C(O)C=N1)C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22) INCHIAUX=JSXNJGKWSWRIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934474 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934474 SCANS=693 52.9175 7215.220215 52.918201 7816.580078 52.919102 6623.459961 52.919998 3452.909912 55.054199 2276.810059 83.085297 34589.160156 146.096298 4934.029785 154.677399 1609.329956 175.123505 2079.22998 203.117798 324439.90625 295.069092 17888.0 313.079407 522403.71875 313.191101 89505.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013934475 PEPMASS=313.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxyflunixin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=C(C=C(O)C=N1)C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22) INCHIAUX=JSXNJGKWSWRIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934475 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934475 SCANS=694 52.9179 7222.77002 55.054001 26273.769531 83.085197 161854.34375 132.080597 16188.530273 146.0961 17816.699219 174.091202 29306.919922 175.122803 16575.699219 203.117798 257558.046875 227.061203 7149.129883 273.0672 16188.709961 280.04541 4990.569824 293.073395 14472.19043 295.069092 269871.53125 313.079498 176909.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013934476 PEPMASS=313.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxyflunixin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=C(C=C(O)C=N1)C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22) INCHIAUX=JSXNJGKWSWRIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934476 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934476 SCANS=695 52.9174 11824.089844 52.919601 10275.070312 55.054001 90421.90625 83.085197 211398.796875 129.069595 11376.200195 132.080505 75211.109375 146.0961 30566.589844 174.091003 105038.953125 203.117706 74044.40625 226.073502 26120.789062 227.061401 25792.550781 275.062805 24468.619141 280.04541 90441.9375 295.069 269431.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013934477 PEPMASS=313.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxyflunixin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=C(C=C(O)C=N1)C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22) INCHIAUX=JSXNJGKWSWRIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934477 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934477 SCANS=696 52.917801 10020.240234 52.918999 14209.669922 55.053902 107483.65625 83.085197 104302.65625 109.044502 53260.539062 112.039001 17063.039062 129.069595 19476.259766 132.080505 79711.648438 146.096207 25410.75 159.041397 36324.308594 172.055405 13322.780273 174.091095 60920.359375 179.060104 10745.889648 197.070602 21734.039062 198.078506 22900.019531 199.066193 19204.150391 207.055099 10627.620117 212.067993 8141.0 222.0522 6981.089844 225.065704 15668.5 226.073593 53043.789062 227.061295 23139.449219 247.067505 8441.379883 252.050598 38618.46875 255.056793 9673.150391 267.074402 11421.679688 275.062805 22082.099609 280.045502 205684.515625 295.069214 66977.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013934478 PEPMASS=313.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxyflunixin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=C(C=C(O)C=N1)C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22) INCHIAUX=JSXNJGKWSWRIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934478 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934478 SCANS=697 52.9174 9252.629883 52.918598 12335.099609 55.054001 140717.546875 83.085197 56054.671875 106.065002 15370.070312 109.044601 164998.1875 112.039101 28837.339844 117.069603 10013.780273 119.028999 7641.450195 129.069702 27533.169922 130.065002 9359.110352 132.080505 81422.976562 139.035294 11279.889648 143.0728 9403.139648 146.096207 20395.830078 147.035202 14359.870117 147.047607 7458.75 155.060303 26053.199219 159.041504 28799.550781 169.076096 9623.269531 172.055695 26486.599609 174.091202 23615.199219 179.060104 16755.199219 183.055206 14591.25 197.044693 43264.480469 197.070801 48977.621094 198.078705 18525.109375 199.066498 12955.450195 212.0681 7622.890137 223.047607 9751.44043 224.055893 11957.120117 225.039902 12557.75 225.065903 23431.019531 226.073898 16425.599609 227.061798 10489.530273 251.042801 7678.569824 252.050705 62538.941406 280.045593 86475.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013934479 PEPMASS=313.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxyflunixin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=C(C=C(O)C=N1)C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22) INCHIAUX=JSXNJGKWSWRIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934479 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934479 SCANS=698 55.0541 113451.257812 83.0289 20547.039062 83.085503 16337.830078 99.022697 19913.880859 106.064903 23237.029297 109.044601 249924.015625 112.039101 32518.109375 115.054199 20512.449219 119.0289 19935.419922 128.049301 23784.669922 129.070099 17182.25 132.080902 53481.609375 143.0728 16515.449219 147.035095 22735.869141 147.047897 36658.53125 155.060196 55533.851562 169.075897 22481.560547 170.033905 14621.110352 170.059799 14703.44043 172.055603 25242.310547 179.060303 17455.820312 183.055099 21541.650391 196.036804 24026.849609 197.0448 72501.117188 197.070694 70346.117188 223.047897 35367.019531 225.065994 20290.0 252.050797 36482.609375 280.045685 17559.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013934480 PEPMASS=313.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5-Hydroxyflunixin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=C(C=C(O)C=N1)C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22) INCHIAUX=JSXNJGKWSWRIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934480 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934480 SCANS=699 55.053902 76219.007812 83.028801 22109.099609 83.085197 76160.453125 109.044403 90136.617188 115.053902 22030.529297 132.080505 52890.21875 155.059998 18513.490234 174.091003 48560.070312 197.0448 27163.070312 197.070602 35159.441406 203.117401 28157.050781 225.065704 20177.130859 226.073502 27892.150391 227.061295 25931.390625 252.0504 56131.351562 275.062805 25425.119141 280.045288 195119.203125 295.068909 289620.875 END IONS BEGIN IONS TITLE=CCMSLIB00013934481 PEPMASS=207.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrantel_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=CC=CS1.OC(=O)C1=C(O)C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C2C=CC=CC2=C1 INCHI=InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+ INCHIAUX=AQXXZDYPVDOQEE-MXDQRGINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934481 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934481 SCANS=700 40.270401 176.380005 40.434299 218.940002 40.685501 197.720001 40.723999 173.0 41.094898 211.330002 41.1483 180.149994 41.240002 211.270004 41.286201 214.009995 41.510101 200.740005 41.5308 167.389999 41.616501 169.279999 41.669899 165.789993 41.775002 185.350006 41.7887 204.210007 41.927101 187.460007 41.998501 187.710007 42.2071 189.550003 42.230598 206.410004 42.231701 221.899994 42.596802 184.649994 42.862701 195.669998 43.038898 187.679993 43.088699 179.309998 43.115398 224.470001 43.143501 182.059998 43.346298 225.309998 43.630001 188.580002 43.838902 176.779999 43.8978 198.910004 44.389301 206.929993 44.4207 208.789993 44.641899 199.020004 44.743599 196.940002 45.064701 259.820007 45.224701 207.940002 45.258499 199.130005 45.473202 186.320007 45.478901 192.130005 45.5196 175.979996 45.5793 183.429993 45.657501 204.279999 45.6707 245.940002 45.883598 177.759995 46.4016 212.419998 46.621399 182.229996 46.662102 236.520004 47.129501 213.929993 47.4226 187.550003 47.4683 198.570007 47.818199 216.360001 47.993801 358.839996 47.999599 206.559998 48.111301 189.330002 48.158298 191.660004 48.275398 283.049988 48.365299 180.830002 48.5765 240.690002 48.7122 201.649994 49.1889 193.75 49.403198 193.309998 49.667801 182.720001 49.693001 175.880005 49.950199 163.100006 50.195999 243.699997 50.283199 178.550003 50.388599 181.910004 50.485199 166.600006 50.7458 179.899994 50.759399 170.100006 50.785801 196.020004 50.904598 192.130005 51.3717 197.649994 51.599701 174.460007 51.662601 246.0 51.7033 196.479996 52.065399 210.050003 52.1777 208.990005 52.294899 206.289993 52.5275 205.429993 52.531101 187.639999 52.5616 197.619995 52.5774 213.759995 52.792 185.289993 52.801998 204.889999 52.811501 207.339996 52.916801 601.669983 52.917301 1190.390015 52.917801 6014.660156 52.918301 1457.599976 52.918999 7489.009766 52.919601 2606.0 52.9203 405.609985 52.946499 178.149994 53.027302 183.080002 53.285702 201.449997 53.3461 190.330002 53.782299 205.740005 54.106499 247.770004 54.198002 264.579987 54.305401 206.990005 54.3549 205.410004 54.7192 204.259995 55.298801 205.699997 55.797501 184.520004 56.241699 205.740005 56.6889 178.889999 56.820499 210.679993 56.916302 205.300003 56.9184 220.669998 56.988499 230.029999 57.0392 197.610001 57.753899 211.320007 57.8452 178.720001 58.758701 198.830002 59.038601 217.600006 59.343601 190.330002 59.387001 197.399994 59.5373 217.940002 59.667702 181.570007 59.814098 184.240005 59.910198 218.679993 59.952099 231.979996 60.246601 210.389999 60.669201 190.399994 60.997799 194.789993 61.2178 190.580002 61.327999 205.139999 61.434399 179.240005 61.608101 184.289993 61.677101 183.100006 61.939999 205.5 62.0065 182.350006 62.1796 216.610001 62.448299 178.199997 62.471298 206.440002 62.8727 189.559998 63.092899 183.169998 63.269798 181.789993 63.3937 275.119995 63.448502 185.869995 63.8144 194.190002 63.9212 198.919998 64.014999 186.350006 64.104301 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TITLE=CCMSLIB00013934486 PEPMASS=207.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrantel_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=CC=CS1.OC(=O)C1=C(O)C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C2C=CC=CC2=C1 INCHI=InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+ INCHIAUX=AQXXZDYPVDOQEE-MXDQRGINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934486 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934486 SCANS=705 41.0257 10309.389648 41.038399 64817.519531 42.0336 502600.875 42.0359 15850.089844 43.0415 29604.169922 44.049301 705239.8125 44.051601 24044.369141 44.979198 241596.625 51.0229 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97.010399 1448734.125 97.075897 16171.150391 102.033798 20718.779297 103.041496 73182.671875 104.043198 12011.94043 104.049301 142318.0625 105.044502 20515.859375 105.057198 105624.25 106.057198 12940.900391 106.064903 196170.421875 107.059799 14968.230469 107.073196 13072.469727 107.995201 17443.779297 108.002701 269809.21875 108.729897 9690.030273 109.010498 6503759.5 109.075897 48489.160156 110.005699 183613.734375 110.018303 288853.75 110.059998 42314.160156 111.026199 81538.8125 111.0914 10667.589844 115.0541 13754.120117 116.049202 55516.671875 117.057098 417972.78125 118.052498 45145.339844 118.065002 147720.625 119.060204 28591.810547 119.072601 19827.289062 120.0448 23377.980469 120.080498 14495.530273 121.010498 175453.40625 121.019997 7267.919922 121.075699 77327.976562 122.005699 46605.949219 122.017899 27555.410156 123.0261 422850.125 123.091698 33383.21875 124.021301 79352.5 124.075401 15469.049805 130.039795 28907.160156 130.064804 47973.109375 131.060196 147378.40625 131.071304 15060.879883 132.0681 25209.259766 132.080505 24456.039062 133.010803 26346.599609 133.076004 70672.476562 134.005798 319621.46875 134.018097 31824.380859 134.059998 28744.099609 134.084198 21081.619141 134.095398 13907.080078 135.013596 4112024.75 135.091705 35191.128906 135.631195 11401.639648 136.021393 5492071.0 136.099503 29262.710938 137.024902 31903.240234 138.037094 140557.15625 139.044693 15597.25 142.064606 13183.110352 145.075897 88742.421875 146.083694 49939.558594 147.091599 108179.976562 148.021606 34921.289062 149.029404 272467.125 149.107498 16881.140625 150.037094 4622866.5 151.040604 29947.890625 152.016495 193003.90625 152.052795 24821.369141 158.084702 14050.179688 159.091599 371191.0 160.099396 16012.879883 161.1073 75604.960938 162.114899 43178.941406 163.0327 45731.910156 163.122498 17169.050781 166.068405 32140.339844 173.107101 84011.492188 174.115204 79216.757812 175.123093 18839.189453 177.047806 28073.320312 179.063995 17677.859375 191.063797 45859.839844 205.080399 11178.759766 207.0952 69681.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013934487 PEPMASS=207.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrantel_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCCN=C1\C=C\C1=CC=CS1.OC(=O)C1=C(O)C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C2C=CC=CC2=C1 INCHI=InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+ INCHIAUX=AQXXZDYPVDOQEE-MXDQRGINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934487 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934487 SCANS=706 41.025902 9747.910156 41.038399 62962.390625 42.0336 384499.46875 43.041599 26608.019531 44.049301 525472.6875 44.051601 20644.449219 44.979198 363983.75 50.015099 10439.259766 51.0228 61501.738281 52.018002 225983.6875 52.919102 14334.429688 53.038399 108514.796875 54.033699 38797.75 55.028801 11898.459961 55.041698 9882.660156 56.049301 30534.880859 57.057201 11145.290039 57.987 51602.699219 58.994999 13364.280273 63.022701 26212.400391 64.030403 9872.19043 64.908302 9495.410156 65.038399 2922559.5 66.0336 144989.625 66.041901 7930.450195 66.046204 46349.511719 67.041496 33101.179688 67.054001 17527.650391 68.049301 39405.761719 68.979202 386086.09375 69.044502 449734.8125 69.974197 10644.509766 70.064903 131316.40625 70.994797 35240.878906 77.034103 13551.69043 77.038399 189867.671875 78.033699 30250.859375 78.046204 41669.148438 79.041496 14985.019531 79.054001 300066.875 80.049301 73166.796875 81.987099 32943.488281 82.994904 72068.28125 83.060501 11313.379883 84.002701 397242.0 84.080803 8597.150391 85.010498 76613.960938 89.038399 59966.640625 90.033699 49759.730469 90.046204 38762.808594 91.041496 514397.3125 91.0541 64122.039062 92.049301 736522.625 93.057297 33552.53125 94.065002 66892.070312 94.994797 54091.839844 95.049004 216201.875 95.060097 12943.169922 95.978302 12736.919922 95.990501 20757.550781 96.0028 27714.380859 96.044197 50323.699219 97.010498 970140.625 97.076401 13057.469727 98.084503 9968.919922 102.033798 46225.898438 103.041496 113299.25 103.054001 14180.980469 104.0494 193744.6875 105.044701 41579.398438 105.057404 88511.578125 106.065102 152283.78125 106.995499 14846.049805 107.060501 19061.269531 108.0028 968695.5625 108.155197 9294.75 108.728203 13486.879883 109.010597 7506441.0 109.075996 32160.880859 109.294197 13995.030273 110.005798 214792.359375 110.018303 172538.578125 110.060097 58517.03125 111.026703 24120.630859 115.054604 15831.05957 116.049599 47643.378906 117.057297 286664.5 118.052498 46481.800781 118.065102 122649.96875 119.060303 29356.970703 119.073097 12486.94043 120.044296 31569.359375 120.080902 13960.349609 121.010696 135599.71875 121.075897 38718.941406 122.005798 41971.449219 122.018501 42883.558594 123.015198 16395.710938 123.026199 196358.140625 123.091797 16896.240234 124.021797 39224.441406 124.075699 13170.009766 130.039993 33047.550781 130.065094 39065.390625 131.060501 109546.65625 132.068405 35819.429688 132.080505 21771.970703 133.011703 10012.730469 133.076096 37500.488281 134.005997 397822.59375 134.017899 20406.890625 134.059799 14314.200195 135.013794 4770239.5 135.0923 19147.330078 136.021606 2414291.75 136.099701 20774.359375 137.025406 12881.169922 138.037399 66285.15625 145.076096 55082.839844 146.084106 18294.880859 147.091705 48745.199219 148.021698 29189.939453 149.029602 198093.125 150.037399 1259796.625 152.016693 127008.4375 157.076401 17639.740234 159.091797 89382.101562 161.1082 22475.210938 163.033203 38394.859375 173.108002 16479.160156 191.063995 22586.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013934488 PEPMASS=358.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Danofloxacin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN(C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)[C@@]([H])(CN1C)C2 INCHI=InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12+/m0/s1 INCHIAUX=QMLVECGLEOSESV-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934488 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934488 SCANS=707 40.424599 150.660004 40.445499 165.809998 41.9282 179.770004 44.8307 156.240005 49.217899 257.910004 49.964001 216.710007 50.894798 185.470001 52.1549 144.759995 52.917702 16351.589844 52.919399 14567.820312 53.546398 178.529999 53.972698 140.539993 54.470798 138.190002 55.8512 211.270004 57.3386 209.179993 61.012001 155.100006 66.930901 208.050003 71.511902 140.699997 71.518097 219.669998 72.516602 193.509995 73.766098 135.050003 74.784103 147.020004 79.2985 157.460007 86.195099 178.809998 92.428101 194.009995 92.468102 224.190002 92.739098 213.679993 96.080498 1577.319946 106.534599 142.889999 115.101097 135.449997 123.506203 150.520004 124.294098 153.539993 132.5616 138.979996 135.074203 136.529999 138.490799 205.029999 144.628998 356.380005 150.717697 270.609985 154.662903 2190.560059 154.677002 1315.75 156.940598 170.860001 158.254807 227.759995 159.586395 245.639999 166.790802 188.509995 167.637695 138.169998 179.997498 208.339996 181.559097 141.470001 189.083496 163.789993 189.695694 166.0 192.551605 210.419998 194.571503 227.139999 208.576004 138.059998 224.387405 138.5 228.052399 133.589996 234.520996 155.059998 314.167114 3214.389893 353.602509 135.0 358.156494 93965.539062 359.899994 133.669998 END IONS BEGIN IONS TITLE=CCMSLIB00013934489 PEPMASS=358.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Danofloxacin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN(C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)[C@@]([H])(CN1C)C2 INCHI=InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12+/m0/s1 INCHIAUX=QMLVECGLEOSESV-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934489 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934489 SCANS=708 52.917599 7258.919922 52.9193 7619.240234 52.921299 348.420013 68.049301 399.570007 70.064796 1823.810059 79.053802 515.840027 81.057198 260.51001 82.064796 1293.290039 84.080399 969.450012 94.064697 2693.26001 96.074203 368.410004 96.080498 31953.410156 154.662994 1011.179993 154.676804 1637.0 219.092407 1178.829956 231.092804 962.369995 245.1082 1647.780029 257.108612 1711.439941 271.124207 688.669983 283.124115 3624.22998 294.159607 311.130005 314.166687 4755.040039 340.145599 16219.0 358.156403 35642.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013934490 PEPMASS=358.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Danofloxacin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN(C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)[C@@]([H])(CN1C)C2 INCHI=InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12+/m0/s1 INCHIAUX=QMLVECGLEOSESV-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934490 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934490 SCANS=709 40.014099 48.360001 40.1138 52.029999 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53.139999 161.357193 58.349998 161.455994 47.09 161.972702 52.380001 162.465302 48.290001 163.138901 46.91 163.1996 50.639999 163.299301 53.139999 163.483704 52.360001 163.785294 49.619999 163.835297 62.669998 163.888397 51.439999 163.929199 45.23 163.945099 55.349998 164.020798 50.0 164.877304 52.959999 165.030106 52.299999 165.432297 61.16 165.491394 51.279999 166.230392 53.23 166.291702 52.32 166.306107 62.959999 166.612701 54.799999 166.682205 57.549999 167.2323 53.139999 167.351395 49.040001 167.388397 59.889999 168.276093 54.110001 168.287796 47.66 168.968994 57.57 169.613205 62.360001 170.864899 51.43 170.912598 53.759998 171.003906 47.939999 171.166702 55.73 172.295898 58.889999 172.373703 59.650002 172.434601 56.540001 172.5 58.529999 172.652298 58.540001 173.004898 47.369999 173.643295 61.98 173.726105 50.610001 174.206497 53.59 174.439499 55.650002 174.509995 50.560001 174.710007 58.98 174.977402 54.23 175.050797 50.57 175.173401 48.189999 175.587997 56.740002 175.932693 48.59 176.007904 58.810001 176.382401 54.419998 176.560303 52.09 176.674698 55.5 176.823898 53.389999 177.650497 64.07 177.702301 48.970001 177.982193 71.279999 178.036301 54.23 178.372101 100.580002 178.424606 49.330002 178.996704 54.849998 179.226593 60.82 179.761398 62.290001 179.801102 49.810001 180.118698 57.240002 180.5672 55.130001 180.601196 54.049999 180.781998 55.790001 181.2285 49.110001 181.796204 61.619999 181.819305 53.950001 181.943604 49.09 182.410995 48.959999 183.159393 106.129997 183.575302 57.119999 184.655807 58.5 184.686203 50.52 184.837708 57.240002 185.036896 51.099998 185.707199 59.060001 186.095901 51.68 186.182297 51.740002 186.586395 53.27 186.940994 52.400002 188.024597 53.0 188.177399 60.18 188.5466 58.560001 189.381302 54.310001 189.453705 61.509998 189.619598 57.27 190.089905 56.849998 190.155396 54.82 190.468002 55.5 191.2146 46.619999 191.356598 58.23 191.764099 46.560001 191.903503 50.439999 191.923706 47.419998 192.782806 51.369999 193.983795 56.16 194.565399 64.080002 194.763397 57.860001 195.056 65.919998 195.579895 56.73 196.332199 50.040001 196.418396 53.799999 196.886902 51.18 197.128998 49.68 197.272507 49.470001 197.291901 63.029999 197.878403 53.91 198.614899 48.82 198.963593 46.060001 199.859406 49.509998 199.883301 52.700001 202.068207 112.190002 202.658905 49.540001 202.696396 57.720001 203.061493 277.880005 203.286697 63.639999 203.381897 56.110001 203.413406 49.630001 203.486694 62.759998 203.931198 50.049999 205.070999 47.790001 205.842697 48.529999 206.2276 56.41 206.611496 62.860001 206.650604 51.259998 206.986694 51.889999 207.380005 53.689999 207.9552 55.630001 209.378693 61.25 209.682495 51.779999 209.960602 54.040001 210.464493 65.739998 211.358902 53.959999 211.619904 67.019997 211.858795 56.200001 211.924103 50.290001 212.079605 46.380001 212.414902 53.869999 212.911606 58.23 213.522797 47.619999 213.837997 55.52 214.956604 56.700001 215.059692 851.619995 215.588104 57.799999 215.680801 50.009998 215.820602 55.57 215.940201 111.43 215.964706 57.400002 216.070007 281.980011 216.807999 50.68 217.078995 62.5 217.2901 58.299999 217.508896 101.120003 218.048599 1660.290039 218.244003 52.139999 218.763397 50.919998 218.854004 49.709999 219.092697 889.039978 219.150604 52.41 219.442795 50.400002 219.949295 53.110001 220.906204 56.080002 221.319107 50.32 221.595505 48.900002 222.317001 50.689999 222.833099 50.32 223.172195 56.16 223.378403 106.080002 223.406494 56.889999 223.563797 56.59 224.117401 49.040001 225.423904 54.220001 225.924194 72.25 226.039505 52.599998 226.603394 58.619999 226.898804 55.060001 227.099899 56.52 227.130402 56.790001 227.817505 63.32 228.552505 50.639999 228.671997 62.060001 229.077606 1196.670044 229.669006 58.610001 229.713593 51.119999 229.770905 49.470001 229.928207 56.240002 229.9729 53.060001 230.549393 51.439999 230.651001 56.330002 231.093201 2021.640015 231.334198 48.470001 231.451004 52.119999 231.674194 59.130001 231.874405 52.400002 232.586304 59.18 232.664993 53.330002 233.345001 116.690002 233.774597 50.880001 234.288101 59.349998 234.541901 53.389999 234.740097 62.630001 235.979507 56.52 236.342407 47.939999 236.653305 48.060001 236.695999 50.32 237.102905 134.979996 237.912903 56.990002 238.308197 50.57 239.2677 56.98 240.623093 66.709999 240.755402 52.52 241.815201 61.57 242.085602 110.980003 243.172302 52.209999 243.222 53.580002 244.087997 50.889999 244.583496 50.93 245.108704 1658.410034 246.483795 49.299999 246.817703 54.32 247.865494 57.41 247.945999 50.700001 249.018097 56.02 249.082199 54.549999 249.639999 56.040001 249.802902 57.57 250.608597 51.459999 250.780396 58.450001 251.582504 53.380001 252.535095 51.07 253.734497 52.98 254.048203 135.380005 254.395294 48.650002 254.429199 48.860001 255.056793 4448.560059 255.846893 54.029999 256.064209 123.650002 256.570007 51.639999 257.06189 58.27 257.109009 1413.140015 257.716095 50.130001 257.867493 47.490002 257.926697 54.68 258.040802 48.200001 258.353485 53.23 258.395111 52.009998 259.525513 50.84 262.035095 51.310001 262.553986 56.779999 262.875793 115.220001 265.308197 52.68 265.783295 50.73 266.432587 61.029999 266.796692 50.860001 267.880493 55.080002 268.639404 47.09 269.544891 50.68 269.930603 49.169998 270.164215 53.830002 270.612396 57.34 271.124786 757.049988 273.526611 55.099998 273.624786 50.82 274.466614 54.029999 275.510803 50.029999 277.80661 54.830002 277.837097 54.73 278.805786 49.18 279.210114 59.939999 281.275696 48.700001 282.225494 54.540001 282.265411 53.299999 282.490204 51.830002 282.761902 52.139999 282.84259 57.130001 283.124512 2607.800049 283.382904 64.440002 284.021088 49.73 284.470398 54.779999 284.593689 110.330002 284.928711 53.720001 285.03299 55.220001 285.693909 56.400002 286.603607 53.720001 287.486511 54.290001 288.156799 48.23 289.098511 57.48 289.332611 51.669998 289.852814 63.220001 290.514191 55.950001 290.875793 57.57 292.2565 52.98 292.90741 65.760002 292.983093 62.130001 293.899506 59.220001 294.160309 60.139999 295.50769 49.5 295.72229 115.529999 298.835297 55.32 298.95639 56.41 301.454315 56.299999 303.255615 54.77 305.209198 61.02 305.7659 51.52 305.810913 50.610001 306.098389 49.529999 307.112 49.900002 308.093506 47.990002 308.587708 52.34 309.007904 59.32 309.347107 57.52 310.544312 57.09 310.930298 56.16 311.224091 54.34 313.947906 49.330002 314.167114 53.790001 314.275208 55.860001 315.7724 56.459999 317.227295 60.57 317.525208 50.919998 317.806305 63.400002 317.90451 56.540001 319.35141 51.330002 319.522614 60.75 321.079315 51.759998 322.465302 56.16 323.9151 46.619999 324.316406 53.439999 324.941315 62.950001 325.125702 59.119999 326.643311 56.259998 326.725311 50.799999 326.896393 54.09 327.673492 51.869999 327.817596 55.189999 329.153809 55.27 330.091614 63.799999 330.417511 64.080002 330.479492 48.529999 330.752411 53.220001 332.288605 53.82 333.513794 100.010002 334.116791 60.799999 335.775787 65.739998 336.282593 60.369999 336.872192 58.18 338.814392 49.110001 339.513397 53.599998 339.707886 58.990002 339.780792 51.540001 340.146515 12418.30957 341.706207 50.900002 341.998505 49.73 344.539703 56.290001 344.709991 56.610001 346.087006 61.419998 346.664795 52.669998 348.44751 112.32 348.745392 49.970001 349.985107 107.0 351.568115 53.779999 351.813812 48.369999 352.099701 55.48 353.568604 63.459999 354.613892 57.290001 354.718597 56.419998 355.140015 58.150002 355.2258 44.77 356.259094 56.98 356.710999 98.720001 356.980713 46.970001 357.060486 54.02 357.414307 50.299999 357.583496 55.150002 358.156708 19938.810547 358.872406 55.970001 359.180298 106.940002 360.36441 50.389999 360.745392 54.810001 361.556702 57.970001 362.088409 48.23 363.305786 51.009998 364.2677 51.709999 364.789703 52.23 365.024414 55.950001 365.172302 57.709999 366.015015 117.059998 367.8078 61.34 END IONS BEGIN IONS TITLE=CCMSLIB00013934491 PEPMASS=358.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Danofloxacin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN(C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)[C@@]([H])(CN1C)C2 INCHI=InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12+/m0/s1 INCHIAUX=QMLVECGLEOSESV-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934491 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934491 SCANS=710 42.033699 2691.199951 52.917702 14175.169922 52.919399 13756.05957 55.0541 287.089996 57.057201 268.149994 65.038498 236.410004 67.041496 2274.26001 67.054001 636.75 68.049301 3364.280029 70.065002 8582.209961 75.0476 430.410004 79.0541 1713.849976 80.049301 1891.849976 81.057098 4135.890137 82.064903 147673.609375 82.073402 330.019989 83.0728 25524.589844 84.080597 2674.870117 94.065002 8634.110352 96.074303 286.119995 96.080597 15000.919922 97.075996 1254.540039 147.670105 269.820007 147.679901 307.01001 147.701004 275.890015 154.662903 1521.579956 154.676804 1208.390015 173.063705 294.910004 178.053497 452.809998 187.066605 708.52002 197.046097 250.610001 197.1073 789.22998 202.066696 1679.609985 203.061798 1419.410034 215.025696 820.22998 215.061295 2054.850098 216.068893 483.480011 217.077606 302.309998 218.048996 3639.76001 219.093796 249.789993 229.077606 893.77002 231.093094 1420.099976 240.106094 806.440002 254.049301 349.100006 255.0569 17288.539062 256.063995 1215.439941 273.065704 257.859985 340.145691 1973.199951 358.157104 3398.659912 END IONS BEGIN IONS TITLE=CCMSLIB00013934492 PEPMASS=358.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Danofloxacin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN(C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)[C@@]([H])(CN1C)C2 INCHI=InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12+/m0/s1 INCHIAUX=QMLVECGLEOSESV-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934492 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934492 SCANS=711 41.038502 804.700012 42.033699 4788.709961 52.9179 11847.839844 52.919399 8426.410156 55.0541 876.97998 65.038399 839.159973 67.041397 6875.299805 67.054001 706.400024 68.049301 2723.439941 70.064903 8434.780273 79.0541 958.059998 80.049202 4058.040039 81.057098 4192.0 82.060501 285.059998 82.064903 156130.640625 83.067902 321.0 83.072701 16193.929688 84.080498 3278.060059 94.064903 6891.919922 96.080597 6599.689941 97.075798 1048.719971 146.052307 666.630005 147.665298 5430.490234 147.675903 7589.009766 147.697296 7237.209961 147.707199 6204.069824 147.715607 629.400024 148.055298 517.460022 154.065308 780.869995 154.662903 1019.640015 154.676895 935.159973 160.055496 1708.27002 161.064102 310.359985 162.058594 1069.800049 168.0681 370.070007 172.055603 2671.889893 173.063797 1434.800049 174.071396 622.059998 175.066406 301.230011 178.067505 525.679993 179.060394 497.179993 187.066498 3831.159912 190.053802 285.600006 197.108597 328.529999 199.066803 1750.400024 200.0513 519.049988 200.073395 312.980011 201.058899 701.830017 202.066193 1445.599976 203.061401 1314.280029 212.087494 820.76001 215.025101 4129.950195 215.061203 2219.100098 217.040894 1300.97998 218.048706 2163.189941 227.061493 636.210022 231.092407 305.829987 239.098206 338.959991 255.056793 14759.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013934493 PEPMASS=358.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Danofloxacin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN(C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)[C@@]([H])(CN1C)C2 INCHI=InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12+/m0/s1 INCHIAUX=QMLVECGLEOSESV-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934493 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934493 SCANS=712 41.038502 1424.880005 42.033699 9680.769531 44.0494 384.149994 52.917 1560.949951 52.917999 18087.369141 52.919701 8757.889648 53.002102 2759.939941 53.038502 382.160004 55.0541 2117.649902 65.038399 2247.830078 67.041496 17141.570312 67.054199 801.789978 68.049301 3031.070068 70.064903 9475.129883 80.049301 7278.370117 81.057098 4546.109863 82.064903 159068.34375 83.0728 8385.240234 84.080704 3722.780029 94.065002 7311.080078 96.080597 3899.709961 127.054398 501.910004 133.044693 2645.899902 134.039505 385.579987 135.047699 723.539978 140.0495 1390.170044 141.057098 378.359985 146.052704 2337.300049 147.047897 732.27002 148.055801 1166.349976 152.049301 391.619995 154.065094 2152.5 154.662796 942.580017 154.676895 2050.669922 155.060303 502.25 159.048401 464.529999 160.055801 6100.140137 161.050598 408.619995 161.063995 817.400024 162.058807 1778.430054 167.059998 1372.060059 168.0681 1074.199951 172.055801 11388.080078 173.063995 2137.590088 174.034698 983.0 174.072006 899.309998 178.066696 2078.399902 179.060394 2523.469971 186.057602 458.019989 187.029999 1991.089966 187.066696 6194.200195 188.014008 1873.079956 189.045898 585.02002 199.067001 3924.27002 200.051697 642.599976 202.066803 443.940002 203.061493 884.669983 212.088104 465.829987 215.025406 5184.129883 215.061707 1894.77002 217.041107 1759.199951 227.061096 619.219971 255.057007 6510.430176 END IONS BEGIN IONS TITLE=CCMSLIB00013934494 PEPMASS=358.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Danofloxacin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN(C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)[C@@]([H])(CN1C)C2 INCHI=InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12+/m0/s1 INCHIAUX=QMLVECGLEOSESV-NWDGAFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934494 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934494 SCANS=713 52.9175 9225.320312 52.9188 11203.94043 52.919899 5471.720215 53.001999 2517.23999 67.041397 11227.299805 68.049202 2704.280029 70.064903 6727.379883 80.049202 4750.859863 81.057098 3784.25 82.064903 114854.828125 83.072701 11848.509766 84.080597 2757.090088 94.064903 7424.379883 96.080498 14941.099609 132.024307 1276.540039 133.044601 3034.100098 140.049301 2086.120117 147.6651 1256.48999 147.673294 2703.689941 147.680206 1357.050049 147.695999 2290.02002 147.703995 3080.659912 154.662598 2245.159912 154.676697 1596.060059 160.055603 2503.23999 172.055695 8306.099609 179.060501 1754.609985 187.066498 3540.580078 199.066498 2033.51001 203.061096 1950.050049 215.025101 4207.470215 215.061203 3801.280029 217.040604 1514.829956 218.048706 4230.459961 219.092697 1332.099976 231.093094 2915.350098 245.108398 2085.22998 255.056595 32714.810547 256.064301 1652.47998 257.108093 2012.959961 271.124603 1244.089966 273.066589 1447.380005 283.123993 4378.25 340.146088 12280.209961 358.156586 98962.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013934495 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difloxacin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) INCHIAUX=NOCJXYPHIIZEHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934495 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934495 SCANS=714 52.9179 18129.880859 52.919399 11410.349609 88.473396 193.949997 154.662994 1640.079956 154.677307 1564.77002 299.098389 248.529999 330.047211 152.080002 356.156891 10560.379883 400.14679 58866.238281 END IONS BEGIN IONS TITLE=CCMSLIB00013934496 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difloxacin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) INCHIAUX=NOCJXYPHIIZEHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934496 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934496 SCANS=715 52.917599 12534.169922 52.919201 11098.30957 52.920399 1242.439941 58.064999 8423.530273 70.065002 1612.310059 72.080597 1646.23999 84.080704 938.599976 147.671295 367.160004 147.694305 161.839996 147.701294 343.980011 154.662796 1564.459961 154.676498 1758.01001 264.448608 190.229996 285.083496 1317.880005 299.099304 20201.029297 336.149506 197.460007 354.141205 745.690002 356.157104 25225.960938 382.1362 7487.040039 400.146912 19228.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013934497 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difloxacin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) INCHIAUX=NOCJXYPHIIZEHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934497 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934497 SCANS=716 42.0336 2214.169922 52.917599 13411.669922 52.9193 13328.05957 56.049198 775.97998 58.0648 29600.599609 70.064796 10336.150391 72.080399 4162.410156 82.064697 1162.160034 84.080399 2101.879883 85.088203 544.659973 147.667801 794.900024 147.672607 590.26001 147.676498 1710.630005 147.694901 1747.459961 147.704605 2311.560059 154.662292 1484.77002 154.677399 1419.109985 185.107101 1498.719971 279.093506 1388.439941 285.083405 3700.820068 299.099213 44393.328125 306.135315 5546.27002 334.132904 1180.420044 356.157288 2051.97998 382.136414 4998.200195 400.146912 9739.139648 END IONS BEGIN IONS TITLE=CCMSLIB00013934498 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difloxacin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) INCHIAUX=NOCJXYPHIIZEHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934498 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934498 SCANS=717 42.0336 7236.560059 44.0494 755.030029 52.917702 14000.599609 52.919399 9624.519531 56.049198 3417.030029 58.064899 34151.671875 70.064903 23148.039062 72.080498 4412.200195 82.064796 6586.970215 84.080597 1727.160034 97.075699 3401.689941 98.083603 3158.540039 109.044601 1679.859985 116.049202 838.440002 128.049301 1498.530029 130.065002 711.359985 134.039703 717.859985 136.055496 2463.429932 144.080902 747.23999 147.667206 3115.149902 147.676697 3700.870117 147.697205 4030.560059 147.707306 3591.209961 148.055496 4069.73999 154.662201 1394.069946 154.677795 1651.369995 155.060303 2009.459961 175.066605 1814.76001 180.045303 1575.359985 185.107193 15234.169922 191.097702 645.52002 196.099594 2412.429932 201.066299 610.380005 203.0616 1975.680054 209.063507 1156.0 210.070908 1058.069946 222.071701 922.530029 225.082596 1317.23999 227.054306 693.320007 228.062302 1124.939941 229.069702 1508.699951 237.081802 949.869995 238.066101 1047.47998 241.069794 1355.810059 242.077499 1516.189941 249.082596 1116.180054 250.090195 842.419983 251.098206 1291.859985 256.057007 2925.570068 257.064087 1423.300049 258.072113 827.380005 263.096191 1778.300049 264.106201 725.27002 269.088989 940.340027 270.096985 667.390015 271.0802 1172.589966 278.109314 1942.75 279.092896 4422.470215 281.088989 1407.449951 283.067688 1013.049988 285.083405 3383.030029 291.117798 1024.540039 297.082794 936.530029 299.099304 22765.380859 306.101807 1570.959961 306.140808 4362.75 400.147095 1399.099976 END IONS BEGIN IONS TITLE=CCMSLIB00013934499 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difloxacin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) INCHIAUX=NOCJXYPHIIZEHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934499 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934499 SCANS=718 42.033699 16106.719727 43.0415 1234.400024 44.049301 1752.560059 52.9175 4306.899902 52.919201 6821.040039 56.049301 6336.450195 58.064899 29763.720703 70.064903 28700.369141 72.080498 3745.469971 82.064903 12285.919922 83.060204 2190.899902 89.0383 1783.969971 97.075798 4998.569824 98.083603 2044.040039 103.0541 1125.569946 107.028999 1808.52002 109.044701 5686.629883 115.0541 1886.109985 116.049301 3592.469971 117.057404 1680.650024 121.0448 1916.930054 122.040001 2069.469971 128.049393 7485.910156 130.065094 3510.709961 134.039902 6143.390137 134.059906 2077.340088 135.047897 3476.439941 136.055603 4012.939941 144.080795 2779.449951 146.040207 1180.949951 147.664597 8135.089844 147.671295 9433.660156 147.678406 13360.290039 147.695404 8478.959961 147.701202 11994.480469 147.709396 10794.200195 148.055603 14633.570312 152.050507 1379.410034 155.060394 6964.149902 156.080704 1227.199951 162.071304 1128.560059 164.050705 1282.069946 170.083694 1265.849976 175.066605 2971.399902 180.0457 3210.040039 183.059998 2487.169922 185.107407 15530.019531 196.099594 2205.629883 201.050797 2647.77002 203.061707 3312.909912 208.055801 3200.909912 209.063599 6717.609863 210.071106 1634.099976 222.071304 4327.910156 223.066498 1535.060059 224.087204 1353.319946 227.054199 6283.549805 228.061905 3228.689941 229.070206 5572.939941 237.082703 1359.339966 240.062393 2907.02002 241.070099 4181.680176 242.077805 3102.110107 249.082596 2569.780029 250.090805 1829.800049 251.098206 1078.619995 255.066101 2371.629883 256.058685 6712.279785 257.068512 1849.069946 261.082001 1223.579956 263.095001 2223.080078 269.089203 1283.280029 279.092987 2097.530029 283.068512 1346.099976 285.083893 1153.609985 290.108887 1085.170044 297.083191 1092.069946 299.099487 4464.069824 END IONS BEGIN IONS TITLE=CCMSLIB00013934500 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difloxacin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) INCHIAUX=NOCJXYPHIIZEHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934500 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934500 SCANS=719 42.033699 45083.808594 44.0494 4824.839844 52.9175 12061.089844 52.919201 16308.589844 56.049301 16569.310547 58.064999 44217.800781 70.064903 40833.671875 72.080597 5066.240234 82.064903 22849.419922 83.028999 4962.799805 83.060303 4322.149902 89.038399 12652.0 97.075897 7100.970215 101.038399 3703.570068 103.054001 5029.470215 107.029099 16277.75 108.037003 4553.100098 109.044701 18043.349609 115.0541 9521.900391 116.0494 11511.870117 117.057098 4514.419922 121.044701 5280.0 122.039902 5777.390137 128.0495 26256.669922 129.044998 3571.27002 129.057007 3802.399902 130.065002 7797.839844 133.044601 5919.189941 134.039993 21218.820312 134.059998 4512.859863 135.047897 11234.139648 136.055801 6043.930176 142.064896 3871.860107 144.080795 4622.189941 146.039993 6049.350098 148.055695 34329.359375 152.050598 3716.469971 155.060501 14464.05957 158.040207 4134.290039 169.075699 3495.159912 180.045395 3923.629883 183.060593 9493.30957 185.107498 9568.089844 201.0513 15554.419922 203.061005 4863.27002 208.055893 20032.75 209.063797 22598.679688 222.071701 14181.570312 226.046402 5291.790039 227.054398 30367.599609 228.062393 9982.179688 229.070404 12438.200195 240.062103 11507.820312 241.070099 5845.919922 242.078293 4625.759766 249.082794 5420.919922 256.057007 9984.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013934501 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Difloxacin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) INCHIAUX=NOCJXYPHIIZEHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934501 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934501 SCANS=720 58.064999 52711.679688 70.064903 36445.289062 148.055496 21544.869141 185.107193 29044.820312 201.050903 20635.050781 208.055695 29479.919922 209.063507 24436.960938 222.071198 22886.0 226.046204 21127.369141 227.054001 41079.46875 228.061798 16212.450195 240.061905 21622.859375 256.056885 27842.519531 279.092896 22749.339844 285.083313 33398.269531 299.099091 320336.875 306.140411 34500.199219 356.156799 58618.269531 382.136292 36054.929688 400.146698 289330.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934502 PEPMASS=262.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxolinic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934502 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934502 SCANS=721 52.917702 11044.280273 52.918499 450.179993 52.9193 12808.879883 110.280998 137.360001 154.661499 213.130005 154.677505 308.670013 219.695999 141.789993 244.067001 3988.72998 262.078491 368260.375 263.079193 324.429993 END IONS BEGIN IONS TITLE=CCMSLIB00013934503 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxolinic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934503 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934503 SCANS=722 52.917702 5967.52002 52.919498 5129.919922 148.038696 153.509995 154.662704 452.170013 154.676102 514.109985 200.070694 138.210007 202.029602 638.619995 216.028503 521.219971 216.065201 640.150024 220.040604 508.23999 232.905701 143.410004 234.039307 779.75 244.0681 129498.171875 262.078308 190064.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013934504 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxolinic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934504 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934504 SCANS=723 52.9179 12901.860352 52.9193 11006.910156 115.054199 256.149994 118.064903 4299.950195 130.064896 5569.709961 142.064896 1152.449951 146.059906 4136.029785 147.674194 391.630005 147.698593 619.419983 148.039093 8752.379883 154.662399 277.130005 154.677002 224.520004 158.023499 1236.349976 158.059906 12970.030273 160.039093 6657.430176 170.059998 894.440002 172.039093 4312.5 173.046997 2016.349976 174.034897 1947.030029 176.070297 2561.550049 176.087204 991.969971 186.054703 1574.349976 187.026306 363.869995 187.0625 471.200012 188.034103 4402.370117 188.070404 2782.679932 200.070496 3285.379883 201.042404 1367.209961 202.029999 37816.921875 215.021194 3179.419922 216.0289 11155.769531 216.065506 8705.099609 220.040695 36776.230469 229.037994 858.390015 233.031693 601.630005 234.039597 16174.950195 238.0513 12248.589844 244.068405 95184.40625 262.078796 107318.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013934505 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxolinic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934505 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934505 SCANS=724 52.917702 10259.320312 52.919102 12343.450195 52.920101 336.359985 65.038498 782.77002 77.038597 605.030029 91.054298 698.390015 95.049004 399.769989 103.0541 2250.419922 104.0495 2252.76001 105.033401 195.539993 114.034103 253.740005 115.054298 1369.910034 117.057404 991.590027 118.055603 251.580002 118.065102 13922.160156 120.044502 241.119995 121.028397 1765.180054 126.033897 784.820007 130.028793 2033.349976 130.065094 34747.179688 132.044495 1059.689941 132.080902 1411.310059 133.028503 3077.800049 142.065201 3352.820068 146.039993 12112.419922 146.060104 6559.310059 147.047897 205.139999 147.665497 268.399994 147.672699 879.890015 147.680695 452.98999 147.694901 637.400024 147.703201 839.669983 147.713303 332.179993 148.039398 21470.0 148.055099 765.849976 148.075104 362.859985 149.034897 208.839996 154.039993 3504.120117 154.662506 356.429993 154.6772 218.279999 158.023804 10354.55957 158.060104 28423.839844 159.031296 252.740005 159.068298 229.309998 160.039398 63783.160156 170.060196 1590.160034 172.039398 23937.310547 172.055298 284.01001 173.047195 14874.419922 174.019196 195.369995 174.034897 37330.761719 174.051697 225.520004 176.070602 2076.199951 176.086899 1219.670044 186.0186 1147.949951 186.055099 3261.439941 187.026703 2657.320068 187.062897 2021.060059 188.034393 13119.599609 188.070801 3125.310059 200.072098 3971.98999 201.042099 1949.349976 202.009506 296.529999 202.029999 83478.601562 202.050797 207.520004 214.013702 2722.469971 215.021606 8746.540039 216.029297 10255.419922 216.065903 5287.370117 220.040604 79891.96875 220.064499 632.109985 229.037506 1859.579956 233.031998 1569.380005 234.039993 17390.730469 238.051193 26465.990234 244.069305 17617.310547 262.080414 16459.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013934506 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxolinic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934506 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934506 SCANS=725 52.9174 6451.640137 52.918701 12308.379883 52.9198 3843.909912 53.002102 4825.97998 65.038399 8875.5 75.022797 1792.77002 77.038399 6494.140137 91.0541 3116.75 95.049004 4757.0 102.033699 4197.669922 103.0541 11489.160156 104.0494 11440.889648 105.033401 2770.469971 114.033699 2962.139893 115.054199 2253.659912 116.0494 5787.459961 117.057198 2975.699951 118.065102 14167.820312 119.028999 1675.98999 121.028397 5974.810059 126.033699 25839.189453 130.028793 9944.910156 130.065094 44525.671875 132.044403 4295.899902 133.028397 17587.880859 142.065201 2260.959961 144.044403 13352.360352 146.039993 64171.589844 146.059296 2743.909912 147.035294 3525.820068 147.047806 5815.100098 148.039398 12434.519531 154.039993 42960.921875 158.023804 11982.820312 158.060196 11630.0 160.039505 78671.351562 164.050598 3622.129883 172.039505 32780.421875 173.047302 15150.299805 174.035004 84492.328125 186.018906 7672.160156 187.026596 2933.5 188.0345 4435.299805 202.030106 44822.269531 214.013901 8426.429688 215.021896 3951.669922 216.029602 1784.76001 220.040695 41702.679688 234.040298 2953.52002 238.0513 13675.799805 END IONS BEGIN IONS TITLE=CCMSLIB00013934507 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxolinic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934507 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934507 SCANS=726 51.022701 4168.069824 52.018002 2598.110107 52.917702 11703.349609 52.919201 12487.990234 53.001999 13575.959961 65.038399 25795.230469 75.022697 19019.650391 77.002098 3235.300049 77.0383 20098.960938 89.038399 13301.080078 91.054001 5594.189941 95.048897 14694.610352 96.044197 2947.52002 99.022797 15840.320312 100.017998 15613.160156 101.025803 3937.48999 102.0336 15063.339844 103.041397 3034.719971 103.0541 19493.419922 104.049301 15120.299805 105.033302 5609.060059 109.044701 4039.540039 114.033699 9515.049805 115.0541 2625.780029 116.049301 11586.570312 117.057098 5825.560059 118.065002 8047.060059 119.028999 11694.650391 120.036903 3235.51001 121.028297 5553.089844 126.033699 72301.828125 130.028595 12765.099609 130.039703 2620.090088 130.065002 26599.630859 132.044296 5594.830078 133.028305 28549.960938 142.028595 2513.780029 144.044403 30078.390625 146.039993 71450.078125 147.035202 12693.349609 147.047806 6714.819824 148.039307 2980.429932 154.039993 83778.40625 158.023605 4952.600098 160.039307 35665.988281 164.050705 3692.879883 172.039307 25466.289062 172.055603 2694.02002 173.047104 4271.680176 174.035004 48068.671875 186.0186 12262.820312 202.029999 8478.980469 214.013702 6351.700195 220.040604 7604.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934508 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxolinic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1C=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934508 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934508 SCANS=727 51.0228 10969.339844 52.018002 4379.709961 53.001999 9368.919922 65.038399 9631.429688 74.0149 4825.830078 75.022697 35105.738281 77.038399 10461.919922 89.038399 8241.610352 95.049004 5963.109863 98.0149 11126.620117 99.022697 41319.621094 100.017998 31324.289062 102.033699 5740.600098 103.0541 6310.330078 104.0494 5008.470215 114.033798 6009.180176 116.0494 3526.97998 118.065102 7637.549805 119.028999 4285.160156 126.033699 22799.570312 130.028793 5325.209961 130.065094 20898.560547 133.028397 10316.540039 144.044403 10551.169922 146.039993 38094.640625 147.035202 4017.629883 147.664093 8660.400391 147.670898 15744.599609 147.678299 15454.700195 147.695602 15365.719727 147.702499 14937.389648 147.7099 11768.679688 148.039307 9401.25 154.039902 32953.96875 158.023804 5932.560059 158.060104 12467.94043 160.039398 41868.640625 172.039398 21746.070312 173.047195 7874.339844 174.035004 44762.339844 186.018799 5515.100098 188.0345 5688.089844 202.029999 29087.720703 214.013901 5611.970215 215.0215 4564.580078 216.029404 3621.830078 216.065796 5569.330078 220.040604 59480.140625 234.039993 21894.830078 238.0513 36247.808594 244.069199 23430.669922 262.07959 82281.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013934509 PEPMASS=402.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxacillin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1 INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 INCHIAUX=UWYHMGVUTGAWSP-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934509 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934509 SCANS=728 52.917 11855.919922 52.917999 5808.640137 52.919601 13448.139648 144.044205 16286.459961 154.662994 6457.859863 154.676804 3476.610107 160.042694 204098.546875 243.076996 93935.726562 END IONS BEGIN IONS TITLE=CCMSLIB00013934510 PEPMASS=402.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxacillin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1 INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 INCHIAUX=UWYHMGVUTGAWSP-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934510 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934510 SCANS=729 52.9174 4209.990234 52.918598 5737.220215 52.9198 3636.429932 52.920898 3793.959961 114.037201 35018.28125 130.064896 4695.100098 144.044495 66092.609375 154.660904 2249.75 160.042801 160136.328125 160.056793 3596.790039 172.075897 34996.988281 188.069901 2255.360107 243.077103 33950.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013934511 PEPMASS=402.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxacillin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1 INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 INCHIAUX=UWYHMGVUTGAWSP-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934511 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934511 SCANS=730 52.9174 7831.120117 52.9188 15186.969727 52.920101 8442.669922 114.029404 2664.610107 114.037003 112404.789062 128.049606 11371.200195 130.064896 32089.769531 144.044296 86991.75 160.042496 75846.28125 172.075699 29596.699219 188.070602 8737.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013934512 PEPMASS=402.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxacillin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1 INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 INCHIAUX=UWYHMGVUTGAWSP-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934512 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934512 SCANS=731 43.0177 5895.540039 52.917702 14867.320312 52.919701 13474.349609 77.038399 6601.799805 87.0261 14942.530273 95.049103 9177.349609 103.054001 2427.570068 114.037003 137616.3125 116.049103 7841.060059 128.049393 11672.679688 130.065002 39370.011719 142.064804 2727.899902 144.044296 72183.84375 146.059799 4332.470215 154.663498 3060.790039 160.042404 19833.609375 172.0755 4966.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013934513 PEPMASS=402.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxacillin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1 INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 INCHIAUX=UWYHMGVUTGAWSP-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934513 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934513 SCANS=732 43.0177 8963.860352 52.9174 12610.320312 52.9189 14762.780273 52.919998 4739.509766 53.038399 3529.189941 70.064796 4556.02002 77.0383 20960.580078 87.026001 28548.890625 95.048897 30328.609375 103.054001 10322.230469 105.044601 3274.340088 114.037003 108734.78125 116.049202 13262.280273 118.064903 2921.429932 128.049194 6994.390137 130.065002 27202.449219 142.064804 2358.23999 144.044296 45130.921875 146.059692 2857.52002 154.662994 4634.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013934514 PEPMASS=402.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxacillin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1 INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 INCHIAUX=UWYHMGVUTGAWSP-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934514 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934514 SCANS=733 43.0177 11186.179688 44.979301 4119.359863 52.917801 15630.269531 52.9189 8181.930176 52.920101 4987.529785 53.038399 8594.410156 70.065002 7901.25 77.0383 35392.410156 87.0261 29954.470703 95.048897 46800.238281 103.053902 8589.280273 105.0448 7276.580078 114.037102 56422.429688 116.0495 13428.209961 130.065002 6340.450195 144.044296 17697.279297 154.660706 2642.600098 END IONS BEGIN IONS TITLE=CCMSLIB00013934515 PEPMASS=402.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxacillin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1 INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1 INCHIAUX=UWYHMGVUTGAWSP-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934515 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934515 SCANS=734 77.038498 23811.550781 87.026199 17176.470703 95.049103 19424.380859 103.054398 5223.5 114.037201 78687.546875 116.049599 6713.890137 128.049698 5496.890137 130.065201 24666.480469 144.044495 55287.539062 147.663803 11579.0 147.673203 24630.460938 147.680695 6281.509766 147.695297 22492.929688 147.704498 23508.550781 147.712402 5182.27002 160.042892 41629.558594 172.076096 15898.740234 188.070908 5266.310059 243.076004 4369.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013934516 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbufen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19) INCHIAUX=ZPAKPRAICRBAOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934516 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934516 SCANS=735 52.917099 4697.02002 52.918499 11059.75 52.919601 6429.620117 95.049004 7013.22998 105.033401 426691.875 105.069801 5841.009766 177.054703 82685.007812 181.064606 25127.140625 191.085403 10788.370117 194.072906 5754.939941 195.138 3965.209961 209.096207 1151309.25 237.091095 562818.0 255.1017 262494.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013934517 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbufen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19) INCHIAUX=ZPAKPRAICRBAOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934517 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934517 SCANS=736 77.038399 38668.519531 95.048897 40563.261719 105.033302 1245871.375 131.048996 47992.199219 177.054703 152819.96875 178.077698 19584.0 181.064804 345405.6875 181.101395 29767.810547 191.085602 90021.039062 194.072693 74085.4375 209.096298 651884.6875 237.091202 138440.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013934518 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbufen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19) INCHIAUX=ZPAKPRAICRBAOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934518 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934518 SCANS=737 77.0383 183319.015625 93.069702 19383.550781 95.048897 223240.171875 103.054001 116134.890625 105.033302 1422684.0 105.045799 40643.578125 121.064598 32542.269531 131.048996 80490.796875 152.061905 16371.570312 153.069702 110214.726562 165.069702 22998.699219 166.077606 29753.5 167.085403 17931.380859 171.080505 12017.950195 177.054504 72222.070312 178.077606 26828.339844 179.085495 24484.949219 181.064697 482575.1875 181.1017 22334.359375 191.085403 88643.367188 194.072495 99435.023438 209.096207 72419.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013934519 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbufen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19) INCHIAUX=ZPAKPRAICRBAOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934519 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934519 SCANS=738 51.0228 20041.730469 77.038399 418411.09375 91.0541 27620.039062 93.069801 24903.789062 95.049004 531978.75 103.0541 210771.125 105.033401 814307.6875 105.044601 93065.148438 121.064796 26751.580078 131.049103 35315.761719 152.062195 163294.328125 153.070007 339004.53125 165.070007 63415.761719 166.077805 39803.410156 178.077896 31890.029297 179.0858 17972.080078 181.065002 196553.9375 191.0858 49041.628906 194.072906 48756.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013934520 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbufen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19) INCHIAUX=ZPAKPRAICRBAOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934520 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934520 SCANS=739 43.0177 8862.790039 51.0228 57448.121094 52.917599 11317.169922 52.9188 8339.070312 77.038399 577963.625 79.054001 9536.139648 91.0541 32933.921875 93.069702 12715.44043 95.049004 719708.375 102.046303 8050.819824 103.0541 179098.9375 105.033401 309066.65625 105.044601 137144.90625 121.064796 10618.969727 131.049103 8868.660156 151.054199 17921.529297 152.061996 436035.25 153.069794 249126.546875 165.069901 106145.71875 166.077698 22882.25 169.064804 29023.650391 178.077698 33397.578125 181.064804 33300.898438 189.069901 18150.970703 191.085602 15196.0 194.0728 10023.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013934521 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbufen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19) INCHIAUX=ZPAKPRAICRBAOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934521 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934521 SCANS=740 50.0149 14107.120117 51.022701 142722.953125 52.919102 12937.240234 77.0383 654887.25 91.054001 31300.580078 95.048897 757932.25 102.046204 10141.910156 103.054001 100732.71875 105.033302 99082.203125 105.044502 146976.484375 127.054199 23866.689453 145.064804 16412.839844 151.054306 25283.210938 152.061996 591208.375 153.069794 87741.1875 165.069794 114087.648438 169.064804 39880.910156 178.077805 25157.320312 189.070099 21090.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013934522 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenbufen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19) INCHIAUX=ZPAKPRAICRBAOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934522 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934522 SCANS=741 50.014999 28477.949219 51.0228 215813.625 77.038399 440529.6875 95.049004 547383.5625 103.0541 109416.84375 105.033401 488691.9375 105.044601 102751.773438 147.676407 27352.449219 151.054092 39988.050781 152.061905 378743.75 153.069702 154998.234375 165.069901 82151.367188 169.064697 37498.289062 178.077698 28058.410156 181.064697 179744.703125 191.085495 40432.660156 194.072906 41442.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013934523 PEPMASS=461.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxytetracycline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934523 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934523 SCANS=742 52.917702 18586.480469 52.919498 12452.799805 113.156303 285.019989 119.447304 211.990005 154.662094 2267.949951 154.677399 2095.159912 426.119293 2932.100098 443.145203 1217.630005 444.127014 379.579987 461.1539 296.049988 END IONS BEGIN IONS TITLE=CCMSLIB00013934524 PEPMASS=461.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxytetracycline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934524 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934524 SCANS=743 44.049301 1223.800049 46.064999 1398.640015 52.9175 11296.19043 52.9188 13860.929688 52.9198 5160.810059 58.064899 1967.160034 86.059799 1963.650024 98.059799 12556.469727 126.054802 1595.219971 154.049698 11434.230469 154.662094 2789.870117 154.677307 2274.73999 180.065796 858.840027 198.075806 713.849976 201.054596 20651.470703 208.060394 1769.099976 213.054398 1832.319946 226.071304 2127.659912 239.069901 475.970001 260.163208 319.850006 283.059998 2407.419922 337.070587 728.080017 365.064911 332.700012 END IONS BEGIN IONS TITLE=CCMSLIB00013934525 PEPMASS=461.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxytetracycline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934525 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934525 SCANS=744 46.064999 946.72998 52.9175 11737.009766 52.919201 16865.300781 52.9203 1120.109985 58.064899 4181.790039 83.012604 419.649994 86.059799 1608.619995 98.059799 20290.460938 126.054901 594.710022 145.064499 1765.089966 147.665695 811.75 147.674896 1283.670044 147.694397 1192.47998 147.7034 1293.790039 153.018005 627.440002 154.049606 2894.050049 154.662201 2184.939941 154.677505 2150.199951 180.065201 480.399994 201.054596 25119.429688 211.075195 537.390015 213.054596 3523.719971 239.070099 803.099976 268.036896 1728.0 283.060303 3896.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013934526 PEPMASS=461.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxytetracycline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934526 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934526 SCANS=745 52.9174 5268.22998 52.918301 12281.879883 52.919601 7310.77002 55.0177 885.159973 58.064899 5198.459961 70.064903 1147.380005 86.059799 1184.810059 98.059898 15004.830078 127.054199 1555.209961 129.069595 875.200012 145.064804 9176.650391 147.665405 3806.23999 147.675797 6461.049805 147.696701 5000.060059 147.706207 5153.830078 147.714294 918.390015 154.662003 1850.040039 154.676498 1110.410034 155.048798 911.289978 201.054703 15555.320312 211.074997 1274.910034 212.0466 2340.100098 213.054398 2706.169922 240.040894 559.719971 268.036499 2855.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013934527 PEPMASS=461.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxytetracycline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934527 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934527 SCANS=746 52.9174 13524.480469 52.919201 17540.849609 52.9203 811.789978 55.017601 999.539978 58.064899 6113.819824 70.065002 1460.98999 86.059799 666.150024 98.059799 9375.080078 115.054199 1046.01001 117.069702 1569.319946 127.054001 11001.759766 128.062103 1166.359985 129.069702 4205.779785 145.064606 18162.630859 154.662704 2616.649902 154.677597 2610.870117 155.048599 2314.879883 157.064697 1467.420044 165.069794 1441.400024 184.051895 5966.310059 196.0522 492.299988 201.054596 6320.160156 211.074997 1028.709961 212.046707 9096.070312 213.054199 819.940002 240.041306 1191.75 268.037415 817.820007 END IONS BEGIN IONS TITLE=CCMSLIB00013934528 PEPMASS=461.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxytetracycline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934528 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934528 SCANS=747 58.064899 2886.409912 86.059799 1498.359985 98.059799 14367.280273 115.054001 1121.890015 127.0541 9357.980469 128.061905 3268.290039 129.069702 2504.149902 145.064606 9017.94043 147.664001 11743.980469 147.670502 12369.040039 147.677704 23762.689453 147.696503 17539.699219 147.704407 22307.310547 147.712204 7526.720215 154.049698 7781.629883 155.048492 1424.530029 165.069595 1256.790039 184.051804 12054.730469 201.054596 39642.75 208.059799 1453.589966 211.075394 2341.76001 212.046799 8656.290039 213.054703 5436.22998 226.070297 4426.899902 239.070206 2390.560059 240.042801 1146.800049 242.057007 1520.079956 267.065399 2075.030029 268.036591 8680.540039 279.064697 1263.390015 283.060394 15916.730469 307.060303 2255.459961 322.046509 1360.280029 335.055511 1380.290039 337.070892 10893.099609 350.042786 8119.390137 363.049194 1127.23999 365.066193 7416.569824 381.059998 5215.180176 408.106995 1436.640015 426.11911 13641.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013934529 PEPMASS=461.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxytetracycline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934529 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934529 SCANS=748 42.7206 9689.55957 46.064999 12395.219727 52.916599 13153.990234 52.918999 19268.660156 84.866997 8840.870117 86.041901 8416.320312 93.062897 10300.870117 98.059898 21395.259766 107.7612 9019.839844 112.119003 10297.5 154.049606 69899.84375 179.539597 10102.269531 201.054901 47578.878906 208.061096 13721.280273 226.070908 62836.011719 290.118103 9454.480469 337.070312 17532.240234 426.119812 28270.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013934530 PEPMASS=298.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxymebendazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21) INCHIAUX=IIQKUGXEGMZCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934530 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934530 SCANS=749 52.9175 11568.320312 52.918701 7056.040039 52.919701 6828.649902 266.060699 4366.419922 266.092499 37230.871094 298.085693 19976.480469 298.118988 185981.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934531 PEPMASS=298.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxymebendazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21) INCHIAUX=IIQKUGXEGMZCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934531 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934531 SCANS=750 52.917301 6769.109863 52.918098 8586.129883 52.9198 5943.549805 52.920601 3210.600098 266.060608 24346.169922 266.092194 219035.140625 298.118713 28116.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013934532 PEPMASS=298.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxymebendazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21) INCHIAUX=IIQKUGXEGMZCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934532 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934532 SCANS=751 52.917999 20974.410156 52.919998 4048.100098 79.053802 60001.371094 107.048698 28102.490234 159.042404 33354.75 160.050095 46874.019531 224.012207 17508.029297 266.061188 8037.379883 266.092285 209520.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934533 PEPMASS=298.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxymebendazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21) INCHIAUX=IIQKUGXEGMZCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934533 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934533 SCANS=752 52.917099 5349.790039 52.918301 8240.620117 52.919201 9207.709961 77.038399 10477.459961 79.053902 211695.109375 95.048897 10122.849609 105.033203 19864.080078 107.048798 34747.269531 132.055298 14774.240234 159.042496 85169.960938 160.050293 94620.398438 180.080704 3817.73999 220.087006 21589.580078 221.094604 9717.129883 248.081406 3393.98999 249.089493 5065.939941 266.09259 57471.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013934534 PEPMASS=298.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxymebendazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21) INCHIAUX=IIQKUGXEGMZCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934534 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934534 SCANS=753 52.9174 6365.700195 52.918201 5673.209961 52.919201 11465.419922 77.0383 26833.429688 79.053902 215472.328125 95.048897 37832.910156 105.033302 14019.570312 105.044502 19768.689453 107.049004 9477.320312 131.047501 14508.980469 132.055496 31445.390625 133.063293 12199.05957 159.042496 83859.296875 160.050293 60082.410156 180.080597 13765.429688 188.045303 4608.740234 220.086899 44187.199219 221.094498 6683.109863 END IONS BEGIN IONS TITLE=CCMSLIB00013934535 PEPMASS=298.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxymebendazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21) INCHIAUX=IIQKUGXEGMZCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934535 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934535 SCANS=754 52.9175 11682.160156 52.918999 6549.759766 52.919998 9279.44043 77.0383 47959.910156 79.053902 149712.8125 90.033699 4579.930176 92.049103 8480.75 95.048798 63800.929688 104.036697 14501.679688 105.032997 6440.669922 105.044502 38597.109375 131.047607 28235.089844 132.055298 34838.410156 133.063095 16639.789062 135.055206 5266.620117 152.062103 12253.700195 153.069901 7263.540039 159.042404 51280.320312 160.050293 25948.949219 180.080505 13873.980469 220.087006 36417.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013934536 PEPMASS=298.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5-Hydroxymebendazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21) INCHIAUX=IIQKUGXEGMZCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934536 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934536 SCANS=755 51.022701 3783.209961 65.0383 5053.700195 77.025703 7601.640137 77.0382 33388.449219 79.053802 107133.640625 90.033203 4122.080078 92.049004 3483.689941 95.048698 30895.039062 104.036598 11743.980469 105.032997 5378.410156 105.044403 25350.509766 107.048798 12314.55957 131.047607 5858.109863 132.055206 16768.740234 133.063293 5049.640137 147.660202 8505.700195 147.667496 17881.689453 147.671707 4603.330078 147.677994 27319.160156 147.696793 11541.650391 147.701202 20531.330078 147.709396 14435.269531 147.715805 5137.950195 152.061798 12570.700195 159.042404 54027.730469 160.050201 53221.550781 166.064896 4173.879883 180.080093 7045.120117 220.0867 36032.328125 224.0121 8804.169922 266.06131 4522.25 266.092407 156250.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013934537 PEPMASS=828.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Josamycin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O INCHI=InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39?,40-,41+,42-/m1/s1 INCHIAUX=XJSFLOJWULLJQS-HTYUZQQASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934537 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934537 SCANS=756 52.916801 5595.25 52.9179 22308.349609 52.919399 16553.189453 52.920399 5447.189941 83.049004 3808.600098 109.064598 75741.242188 132.101105 1885.109985 154.661194 2812.219971 154.678604 3187.040039 156.101501 1696.930054 174.112396 114920.789062 229.143494 28744.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013934538 PEPMASS=828.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* 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MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Hydroxyipronidazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(=CN=C1C(C)(C)O)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3 INCHIAUX=DTHPMNDYKOSVFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934546 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934546 SCANS=765 42.033699 22589.339844 43.0177 7430.52002 54.0336 5995.299805 59.048901 13212.320312 65.038399 8361.290039 80.049301 4531.660156 81.044502 19636.619141 82.052299 72115.90625 93.057198 4189.919922 106.052299 20298.25 107.060097 17734.550781 108.0681 5560.759766 115.0541 3791.52002 119.060402 2277.02002 121.075798 47049.0 122.083702 8791.400391 128.045395 6953.5 147.661896 5591.580078 147.668198 17399.539062 147.6772 23948.949219 147.697205 24705.130859 147.706207 20834.429688 147.713593 4792.240234 169.076004 2976.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013934547 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyipronidazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(=CN=C1C(C)(C)O)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3 INCHIAUX=DTHPMNDYKOSVFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934547 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934547 SCANS=766 43.0177 7046.240234 52.917301 5609.680176 52.919102 13037.179688 56.036701 11416.330078 59.048901 25886.199219 81.044403 9492.230469 82.052299 172711.203125 82.064796 9032.349609 93.056999 5155.589844 107.060097 32432.699219 108.067902 11766.330078 111.042603 13322.230469 119.060097 6158.370117 121.075798 120667.226562 122.083603 87227.0 128.045395 98056.421875 168.076599 14193.969727 169.075897 20435.0 186.102493 28146.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013934548 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyipronidazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(=CN=C1C(C)(C)O)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3 INCHIAUX=DTHPMNDYKOSVFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934548 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934548 SCANS=767 42.033699 10861.139648 43.0177 10544.469727 52.918201 13072.610352 52.919601 6052.759766 54.0336 1673.880005 56.036701 7496.830078 59.048901 26530.25 65.0383 11334.540039 80.049202 2723.169922 81.044502 26456.349609 82.052299 178992.53125 82.064903 4826.890137 92.049103 5865.759766 93.044601 3598.26001 93.056999 9270.929688 94.052299 2000.859985 96.044098 1596.849976 106.052399 21627.880859 107.060204 38818.371094 108.067902 15752.549805 111.042503 10291.950195 115.054001 7492.27002 119.060204 8167.120117 121.075798 119253.25 122.083702 13746.330078 128.045303 13462.429688 142.064896 3268.310059 145.075897 3561.639893 168.0681 3975.129883 169.075806 7179.27002 186.102295 2714.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013934549 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyipronidazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(=CN=C1C(C)(C)O)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3 INCHIAUX=DTHPMNDYKOSVFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934549 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934549 SCANS=768 41.025902 5707.720215 42.033699 23995.810547 43.017799 9819.80957 52.918499 13292.830078 52.919701 3414.820068 54.0336 6319.580078 59.048901 21268.849609 65.038498 16973.109375 80.049301 7839.919922 81.044502 37054.929688 82.052399 111861.507812 92.0494 3590.969971 93.044601 4561.259766 93.057297 7475.310059 106.052299 46506.640625 107.060204 26270.580078 108.068199 10631.830078 115.054298 6982.549805 119.060303 6016.629883 121.075798 55223.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934550 PEPMASS=186.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyipronidazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(=CN=C1C(C)(C)O)[N+]([O-])=O INCHI=InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3 INCHIAUX=DTHPMNDYKOSVFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934550 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934550 SCANS=769 41.025902 6262.75 42.033699 35973.378906 43.0177 7541.089844 52.917702 8217.80957 52.918999 10976.179688 53.038502 3546.72998 54.0336 10736.040039 55.0415 2750.550049 59.048901 13238.259766 65.038399 15113.0 66.0336 3008.889893 80.049301 9653.620117 81.044502 34773.289062 81.057198 2045.859985 82.052299 47799.898438 92.049202 1984.119995 93.044601 5569.649902 93.057198 5019.799805 106.052399 44284.238281 107.060204 11264.599609 108.0681 3487.97998 115.054199 4344.649902 121.075897 14910.30957 END IONS BEGIN IONS TITLE=CCMSLIB00013934551 PEPMASS=266.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSC1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934551 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934551 SCANS=770 43.807598 633.5 52.918201 24405.119141 52.919701 6266.089844 66.336403 642.349976 154.677994 664.679993 191.015793 13155.929688 192.022598 4737.160156 207.082993 661.909973 223.042297 10402.469727 234.069794 1258488.0 235.072403 2273.860107 245.336197 769.460022 265.023407 2615.060059 266.096008 3166228.75 266.172913 6748.149902 267.098785 5171.27002 267.175415 1709.910034 END IONS BEGIN IONS TITLE=CCMSLIB00013934552 PEPMASS=266.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSC1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934552 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934552 SCANS=771 52.916801 1870.209961 52.917599 578.710022 52.918301 7178.819824 52.918999 1171.040039 52.919601 4342.990234 52.920799 319.549988 154.662003 331.100006 159.042892 22273.650391 159.054596 273.850006 160.050293 2128.080078 164.027405 349.73999 179.051102 1451.880005 190.007401 1520.640015 191.015106 110162.710938 191.068604 2330.820068 192.022705 133682.375 206.075104 1516.599976 207.082703 879.940002 209.073502 1160.359985 223.041306 8817.370117 224.049301 1167.390015 233.060593 404.410004 233.186905 2863.340088 234.069901 2562953.0 234.957596 2817.389893 235.072693 4755.120117 266.096191 204611.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013934553 PEPMASS=266.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSC1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934553 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934553 SCANS=772 41.038601 7724.899902 43.054199 5541.72998 46.994999 782.929993 52.9179 15650.969727 52.919498 9202.929688 69.009003 583.25 119.060699 544.469971 122.005798 277.540009 131.048294 1453.670044 133.063705 438.220001 136.009506 600.080017 146.071304 349.76001 147.042603 329.649994 147.079193 1942.689941 147.667297 370.130005 147.678696 569.369995 147.697693 435.140015 147.707794 367.450012 150.024506 1194.380005 158.035294 1157.459961 159.042801 306566.5625 160.050507 17074.380859 163.020004 9259.019531 164.027802 18576.390625 165.035507 3656.679932 172.051102 455.380005 177.0354 488.940002 179.0513 9545.650391 180.058899 362.029999 186.066803 1347.420044 190.007202 13119.349609 190.363495 733.780029 190.996002 292.820007 191.014893 1053520.0 191.366699 411.649994 191.668594 774.380005 192.022705 857909.5 192.682205 581.169983 204.022598 1771.48999 205.030594 7928.990234 206.074707 4223.169922 207.082901 1080.849976 209.074493 641.419983 223.041199 7680.25 233.186401 1365.290039 234.043594 345.51001 234.069702 1382029.625 234.959793 1620.290039 235.072296 1560.680054 266.096405 2481.909912 END IONS BEGIN IONS TITLE=CCMSLIB00013934554 PEPMASS=266.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSC1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934554 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934554 SCANS=773 41.038601 11153.799805 52.917801 13751.80957 52.919399 9196.360352 119.047897 22437.259766 120.998199 8162.669922 122.005997 11382.759766 131.047897 36715.078125 136.009094 38109.761719 147.042801 22878.080078 150.024796 8232.410156 158.035095 8015.5 159.042801 1048504.75 160.050507 28121.919922 163.020004 155743.546875 164.027802 68979.046875 165.035599 11476.179688 179.0513 10155.790039 190.007401 16921.560547 191.014999 1875781.625 192.022705 708656.25 204.022705 9006.25 234.069794 203517.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013934555 PEPMASS=266.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSC1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934555 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934555 SCANS=774 103.041702 23747.810547 104.037003 66832.90625 105.0448 24823.660156 108.9981 27631.140625 119.047897 170460.578125 120.9981 70210.289062 122.005997 54812.328125 123.013802 27253.960938 130.0401 35778.699219 131.047897 232291.1875 136.009094 249725.90625 147.042801 91593.46875 158.035095 25093.300781 159.042801 1426199.125 160.050507 30209.669922 163.020004 458367.125 164.027802 85760.109375 190.007202 23978.369141 191.014893 1279331.75 192.022705 195384.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013934556 PEPMASS=266.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSC1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934556 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934556 SCANS=775 77.026001 60880.761719 79.041603 42645.898438 92.036903 85368.15625 93.987198 24734.679688 96.0028 64341.230469 103.041702 62126.910156 104.036903 241392.0 105.0448 57416.199219 108.9981 120896.070312 111.013802 18502.759766 119.047897 406260.21875 120.055702 25974.039062 120.9981 171130.703125 122.005997 124970.242188 123.013802 51629.128906 130.0401 90177.710938 131.047897 523496.4375 132.055695 21268.890625 133.063599 28534.240234 136.009094 451735.84375 137.0168 36124.988281 147.042801 110827.078125 149.016907 17510.830078 158.035095 50981.949219 159.042801 1114834.75 160.050507 27007.140625 162.012207 32289.949219 163.020004 388228.03125 164.027802 56485.691406 190.007095 34303.578125 191.014893 451042.71875 192.022598 30082.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013934557 PEPMASS=266.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Albendazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSC1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934557 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934557 SCANS=776 69.987099 22235.980469 76.018204 39398.03125 77.026001 154119.84375 78.033798 30729.5 79.041603 37765.769531 81.987198 32515.480469 92.036903 146541.234375 93.987198 40062.96875 94.995003 29066.630859 96.002899 40410.988281 103.029099 33806.050781 103.041702 25117.919922 104.036903 195356.578125 105.0448 48231.839844 108.998199 97695.539062 119.047897 164984.890625 120.998199 69887.71875 122.005997 77598.546875 123.013802 24127.490234 130.0401 70418.242188 131.047897 231311.1875 136.009094 180265.703125 147.042801 52146.050781 158.035095 27656.339844 159.042801 907507.3125 160.050598 24955.720703 163.020004 247231.4375 164.027893 51981.359375 190.007294 26685.550781 191.014999 1213148.25 192.022797 528278.0625 234.069794 557196.875 END IONS BEGIN IONS TITLE=CCMSLIB00013934558 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ketoprofen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934558 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934558 SCANS=777 52.918499 6487.5 105.033401 366165.1875 177.054703 68625.929688 181.064697 28928.949219 191.085495 12333.339844 209.096207 1002005.8125 237.091095 646537.25 255.1017 224050.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013934559 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ketoprofen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934559 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934559 SCANS=778 77.0383 33344.660156 95.048897 34080.921875 103.054001 15588.240234 105.033203 1090204.0 131.048996 41521.148438 177.054596 129106.03125 178.077698 23133.029297 181.064804 369412.59375 181.101395 28808.560547 191.085602 99545.359375 194.072693 64344.589844 209.096207 595269.875 237.091095 157537.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013934560 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ketoprofen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934560 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934560 SCANS=779 43.0177 3751.179932 51.0229 4565.990234 52.9174 6687.640137 52.918499 10909.269531 52.919701 7522.569824 55.0177 7627.569824 77.0383 157985.703125 79.054001 2562.879883 91.054001 8278.0 93.069702 17096.929688 95.048897 188554.90625 95.056198 785.570007 103.054001 98101.828125 104.768204 866.700012 105.033302 1235866.375 105.0457 33575.148438 105.299698 1106.150024 106.0364 1371.619995 121.064598 27657.429688 131.048996 69841.023438 131.059692 998.98999 149.059601 5828.080078 152.062103 17740.070312 153.069794 124132.273438 165.069794 23239.599609 166.077606 31174.310547 167.085495 20509.960938 171.080399 12922.759766 177.054504 64365.550781 177.069901 1042.98999 178.077606 30069.839844 179.085403 28388.699219 181.064697 531644.3125 181.101593 24835.929688 190.077698 2301.909912 191.085403 92825.382812 194.072495 88164.132812 209.074707 787.330017 209.0961 72004.5 219.080399 1824.329956 237.091202 5504.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013934561 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ketoprofen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934561 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934561 SCANS=780 77.038399 364142.28125 91.0541 22161.099609 95.049004 457191.34375 103.0541 180329.890625 105.033401 698160.8125 105.044601 82315.382812 121.064796 23572.140625 131.049103 31309.699219 152.061996 180150.828125 153.069794 364131.40625 165.069901 66120.21875 166.077805 41341.75 178.077698 34822.308594 181.064804 218388.3125 191.085602 53936.210938 194.072693 42946.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013934562 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ketoprofen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934562 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934562 SCANS=781 51.022701 49018.601562 77.0383 504700.25 91.053902 30476.480469 95.048798 627496.6875 103.053902 156406.984375 105.033203 273389.28125 105.044403 124532.90625 151.054199 18869.789062 152.061996 484454.375 153.069794 274421.8125 165.069794 104569.328125 166.077698 21469.910156 169.064896 30217.400391 178.077698 37577.230469 181.064896 35089.691406 189.070007 17921.720703 191.085693 17587.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013934563 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ketoprofen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934563 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934563 SCANS=782 50.014999 11734.05957 51.022701 123444.132812 52.917999 8574.740234 52.9193 8287.370117 77.038399 563258.4375 91.054001 27151.75 95.048897 660975.375 102.046097 8981.320312 103.0541 88647.882812 105.033401 85845.640625 105.044601 128836.882812 115.0541 7056.100098 127.0541 23475.060547 145.064804 16824.150391 151.054199 30344.939453 152.061996 657892.6875 153.069794 94418.453125 155.060394 9824.070312 165.069901 108154.023438 169.064804 45218.859375 178.077698 29864.720703 179.060196 8284.0 189.070007 23637.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013934564 PEPMASS=255.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ketoprofen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934564 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934564 SCANS=783 50.0149 22695.050781 51.022701 183983.984375 77.0383 383319.9375 91.054001 20265.220703 95.048798 471501.21875 103.053902 93950.289062 105.033203 427651.15625 105.044502 92428.882812 126.046501 25043.439453 127.054298 19242.919922 131.048904 22939.220703 150.0466 19881.669922 151.054398 42458.339844 152.062195 409997.3125 153.070007 164489.453125 165.069901 82653.101562 166.077698 20668.470703 169.065002 44864.519531 177.054398 17505.359375 178.078003 30896.939453 181.065002 197099.46875 191.0858 44592.871094 194.072495 35929.261719 END IONS BEGIN IONS TITLE=CCMSLIB00013934565 PEPMASS=282.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfoxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)C1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=VXTGHWHFYNYFFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934565 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934565 SCANS=784 43.034199 27763.949219 49.751202 25440.660156 52.918598 55879.609375 58.626801 20588.800781 62.420898 23566.650391 82.017502 21542.880859 91.586403 24417.900391 122.304298 26344.269531 122.747902 23410.330078 159.042206 48865.621094 190.006897 94142.109375 191.068695 1366170.0 192.076401 721590.3125 208.017197 778994.1875 218.090805 26415.080078 222.032898 1770944.5 223.041794 39114.289062 232.988007 28540.289062 233.115799 108726.523438 239.035706 634674.75 240.043396 10237007.0 250.064301 114394.53125 265.087311 126027.921875 267.802795 26419.869141 271.709198 24979.339844 282.090302 7227523.0 283.093597 42969.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013934566 PEPMASS=282.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfoxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)C1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=VXTGHWHFYNYFFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934566 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934566 SCANS=785 41.038502 28741.150391 42.813 8878.05957 43.054199 26337.789062 52.922199 10098.5 53.7272 8846.25 59.0135 10785.980469 63.0895 8981.759766 63.938499 8773.730469 118.052498 15074.830078 119.060097 15251.549805 133.0634 38777.648438 134.071304 17838.900391 141.762497 8744.80957 145.063202 17815.759766 146.071198 42881.71875 149.016495 19966.939453 159.042603 543221.5625 160.0504 161141.0625 165.011002 12850.379883 178.043106 83032.71875 179.027206 17137.169922 190.006897 1139310.625 191.014893 52233.320312 191.068802 2814681.5 192.076508 731587.4375 202.097107 13316.919922 204.076599 63912.539062 205.084106 81855.257812 206.002502 12742.549805 207.009506 313276.5625 208.017303 4088504.75 218.091995 65408.320312 222.033005 2007610.0 223.040695 186509.03125 233.0616 15342.730469 233.115494 25649.080078 238.028397 15566.919922 239.035797 752439.875 240.043594 2278380.5 250.064499 90897.3125 265.087799 132349.1875 282.090515 227087.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013934567 PEPMASS=282.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfoxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)C1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=VXTGHWHFYNYFFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934567 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934567 SCANS=786 40.0546 9098.769531 41.038502 80242.796875 43.054199 49466.011719 49.638901 8859.910156 52.9184 24938.660156 70.483101 8397.519531 114.567398 9066.139648 118.052498 218771.484375 119.060204 187731.640625 122.005898 128158.03125 130.052002 23658.960938 131.048004 15252.459961 131.060501 25701.310547 132.055603 20525.150391 133.0634 223112.40625 134.005905 15456.709961 134.047302 19688.039062 134.071304 102984.117188 135.021194 10121.990234 136.021194 11105.379883 145.063293 113857.132812 146.035004 14549.459961 146.071198 374695.75 147.078995 18589.630859 148.063797 16925.679688 149.016602 212317.21875 150.024399 49217.398438 151.032104 36149.640625 159.042603 3727571.25 160.0504 692946.75 161.016495 73561.640625 161.348495 11505.740234 165.011597 51249.199219 172.050507 55842.179688 173.058197 57835.800781 175.037598 21475.060547 177.035507 23086.730469 178.043198 227551.8125 179.026993 75851.84375 180.022598 19595.599609 186.065994 44283.890625 190.006897 3448676.75 191.014603 762427.8125 191.068802 2718451.5 192.076401 225719.984375 202.0979 36343.96875 204.022705 25558.369141 204.076706 79211.570312 205.084 44666.910156 206.001801 43336.53125 207.009506 1592025.5 208.017303 6627058.5 208.765793 13122.150391 209.018906 19408.240234 218.091904 48437.621094 222.032898 678446.25 223.040695 261065.46875 233.061401 26433.310547 236.047195 13396.070312 239.035599 237640.75 240.043594 233357.140625 250.0634 13487.480469 265.087311 29246.279297 END IONS BEGIN IONS TITLE=CCMSLIB00013934568 PEPMASS=282.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfoxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)C1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=VXTGHWHFYNYFFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934568 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934568 SCANS=787 41.038601 116927.046875 43.054199 49258.570312 52.917702 19230.570312 53.023399 8536.25 78.033798 10607.429688 79.998398 9072.669922 86.245697 10057.94043 91.041801 12127.219727 92.0495 24618.599609 93.044899 14319.280273 93.057503 12554.629883 94.994797 13432.030273 99.766502 8631.370117 100.281303 9651.509766 103.041496 50294.460938 104.037102 30895.789062 104.049698 12800.599609 105.044701 78729.859375 106.052696 25988.140625 106.995102 10609.400391 107.060204 16348.049805 109.010597 21647.800781 117.044601 22740.359375 118.052597 675385.75 119.060402 407373.4375 119.070099 14751.860352 121.040298 16383.410156 122.005997 870774.9375 123.014397 10591.240234 129.044693 17487.140625 130.0401 34869.609375 130.052597 52926.480469 131.047897 240676.953125 131.060394 67095.632812 132.055695 110626.40625 133.063507 299931.6875 134.005997 87096.257812 134.047302 39468.851562 134.071396 155468.796875 135.001801 10502.540039 135.055206 13300.759766 136.009293 15994.05957 136.021393 26291.390625 137.0168 32154.400391 144.055099 11983.900391 145.063599 115641.921875 146.034897 63718.179688 146.071304 859499.4375 147.001297 55350.578125 147.043304 14740.110352 147.055405 39827.480469 147.078796 46085.421875 148.063507 13517.330078 149.016907 281539.6875 150.024704 104423.328125 151.032806 46841.058594 158.036194 12071.55957 158.548706 16221.599609 159.042801 8127526.5 159.539093 17640.160156 160.050507 1058684.0 161.0168 94787.40625 162.011597 20491.980469 163.019806 76713.25 164.026703 10227.80957 165.011993 65129.710938 172.050598 134678.5625 173.058304 50966.488281 175.037003 26686.929688 177.035507 77119.453125 178.007294 18108.630859 178.043503 118401.367188 179.027802 37660.171875 179.050705 24528.839844 180.022797 45166.789062 186.065994 75102.828125 190.007095 2508772.75 191.014893 2362535.0 191.069 643745.125 192.076004 28377.460938 201.485199 10211.099609 204.021805 18054.679688 204.076508 12518.080078 206.003006 20687.919922 207.009796 1066659.625 208.017502 2937438.75 222.033096 68611.953125 223.040604 46525.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013934569 PEPMASS=282.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfoxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)C1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=VXTGHWHFYNYFFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934569 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934569 SCANS=788 41.038399 92400.046875 42.033699 17733.5 43.0541 35918.539062 44.979198 16359.629883 52.018299 10751.049805 52.918598 20498.849609 63.0229 9960.360352 65.038399 24126.410156 68.979301 32162.230469 69.008499 10723.849609 73.954903 9815.799805 77.025803 55997.210938 78.033699 52847.949219 79.041496 22651.109375 80.049202 29725.839844 88.542 10070.290039 90.033501 56265.238281 91.041397 112480.351562 92.036499 12657.650391 92.049202 61887.660156 93.044502 57514.71875 93.057098 39317.988281 94.994904 83002.03125 95.035698 12358.080078 96.002602 16594.759766 96.044296 18353.140625 97.010597 14035.719727 103.029297 19783.570312 103.041397 210240.234375 104.029297 16976.859375 104.036697 291292.21875 104.0494 48433.03125 105.044502 298577.375 106.052399 78462.828125 106.994904 18694.220703 107.060303 25762.029297 108.997902 12960.75 109.010399 32771.359375 110.005501 26611.339844 116.0364 24063.449219 117.044403 27022.390625 118.052399 1081735.25 119.047798 92411.210938 119.060204 662262.5625 119.068604 7933.779785 119.989899 22763.0 120.055901 9876.839844 120.997902 29544.419922 121.039398 28137.769531 122.005699 1740368.375 123.013496 51333.300781 125.852097 9874.730469 129.044403 68014.070312 130.039795 62033.960938 130.052704 33535.53125 131.047699 1420482.5 131.059402 97562.117188 132.031906 13172.209961 132.055496 276266.5 133.063293 340980.34375 134.005707 115060.101562 134.047104 41572.160156 134.071198 134955.171875 135.001099 28223.699219 135.055099 32196.380859 136.008804 131297.921875 136.020996 25846.240234 137.016495 41880.878906 137.034103 15011.730469 144.055298 19976.339844 145.063293 72275.679688 146.034805 160154.609375 146.071106 917860.9375 147.0009 130218.5 147.042496 76163.34375 147.055298 107789.179688 147.078705 55748.738281 148.009201 15467.790039 148.050903 23033.109375 149.016602 190617.46875 150.024506 136757.328125 151.019608 14489.490234 151.032394 31735.439453 152.027496 18970.490234 158.035004 13154.519531 158.547806 29317.900391 159.042496 9318277.0 159.540497 19000.009766 160.050293 931361.125 161.016403 62398.570312 162.011902 83912.46875 163.019699 408437.8125 163.035294 18787.710938 164.027298 61014.621094 165.011597 69451.890625 166.018402 14799.910156 172.0504 184160.265625 173.058502 26130.289062 175.037903 29989.220703 177.035294 72583.882812 178.006805 18305.339844 178.042999 57144.199219 179.0513 12141.830078 180.0224 10902.639648 186.065903 62879.300781 186.082901 12804.650391 190.006805 1138831.25 191.014603 2816333.0 191.068604 72251.9375 192.018204 10781.05957 204.021301 14026.80957 207.009399 260838.390625 208.017197 649510.625 223.0439 9153.360352 END IONS BEGIN IONS TITLE=CCMSLIB00013934570 PEPMASS=282.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albendazole sulfoxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)C1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=VXTGHWHFYNYFFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934570 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934570 SCANS=789 40.311501 9498.870117 41.038399 78240.53125 42.033699 17810.589844 43.0541 23412.240234 44.979198 43082.160156 49.206699 9491.55957 50.015099 11469.349609 51.0228 25646.800781 52.0182 21056.539062 52.0308 11859.679688 52.918499 24029.080078 63.022701 28404.060547 64.017998 26336.669922 64.030602 14203.049805 65.0383 72672.632812 66.046204 31322.470703 67.041397 17220.970703 67.470901 8822.509766 68.979103 68865.453125 69.008301 23785.070312 69.9869 9258.910156 76.018097 31510.199219 76.030602 10861.360352 77.025703 377998.84375 77.038803 11998.639648 78.0336 130918.75 78.045898 10925.980469 79.037003 9519.169922 79.041397 137434.859375 80.049202 28971.039062 82.028503 33520.800781 85.9692 14466.019531 88.372002 8922.450195 90.0336 146845.609375 91.028999 11666.669922 91.041397 321439.0 92.036697 43958.789062 92.049202 159058.4375 93.044403 68287.023438 93.0569 33352.949219 94.994698 225711.5 95.036201 40472.351562 95.048203 13540.400391 95.977402 9357.969727 95.989899 39458.199219 96.002602 70288.976562 96.044098 47955.609375 97.010902 8819.519531 97.052002 29199.140625 102.033302 18869.890625 103.028801 39043.710938 103.041397 430708.84375 104.036697 1304081.25 104.049301 88354.296875 105.044502 558538.9375 106.052299 127505.796875 106.994698 27892.009766 107.0606 21216.150391 108.997803 74901.367188 109.010597 29161.740234 110.005501 48043.660156 111.013298 11738.05957 116.036697 78022.390625 117.044601 49372.519531 118.052299 1014082.625 119.024002 16037.429688 119.047699 271498.5 119.060097 689427.5625 119.990097 68022.140625 120.044701 22922.140625 120.055397 31000.150391 120.997902 136515.265625 121.039497 41888.609375 122.005699 1584163.0 123.013603 97273.453125 125.017097 10204.0 129.044495 185453.734375 130.039795 138507.015625 130.051102 20494.599609 131.047607 2970025.0 132.031998 20095.900391 132.055405 314245.71875 133.052704 18171.570312 133.063293 244665.046875 134.0056 77126.109375 134.047501 24470.689453 134.071106 52101.671875 135.001099 43376.859375 135.055099 45745.109375 136.008698 366278.9375 136.020905 24411.550781 136.442902 10088.980469 137.016403 35655.171875 137.0345 24011.419922 144.054993 22405.869141 145.063202 31023.150391 146.034698 152324.71875 146.071106 493301.96875 146.991196 9292.969727 147.001099 118524.726562 147.042404 125127.070312 147.055298 136548.953125 147.078796 29445.630859 148.008606 28802.380859 148.050003 22295.179688 148.993896 10619.129883 149.016693 89676.382812 150.024307 81777.617188 151.032196 27497.919922 152.028 14697.910156 158.034805 29150.669922 158.544296 14645.870117 159.042603 6047843.5 159.542694 10666.330078 160.050293 464355.0625 161.016693 25439.089844 162.011902 91044.328125 163.019699 538317.875 164.003601 11309.719727 164.027496 46504.398438 165.011703 32148.369141 165.312103 11657.629883 166.020401 10977.0 172.0504 126015.523438 173.056595 9776.05957 177.035706 31903.910156 178.042297 17754.0 186.065903 19122.689453 190.006897 326018.6875 191.014694 1489769.625 207.009506 31550.039062 208.017502 71190.203125 222.162994 9323.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934571 PEPMASS=282.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Albendazole sulfoxide_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCS(=O)C1=CC=C2NC(NC(=O)OC)=NC2=C1 INCHI=InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=VXTGHWHFYNYFFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934571 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934571 SCANS=790 48.980801 9545.5 50.015099 74821.960938 51.0229 54392.421875 52.0182 37084.238281 52.0308 33581.511719 52.917599 26502.550781 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48026.328125 103.041603 173979.875 104.036797 1171147.75 104.049599 44284.410156 105.044701 433852.40625 106.052299 60251.480469 108.9981 103473.898438 109.010498 14256.179688 110.005898 40441.820312 116.036903 54029.960938 117.0448 36823.320312 118.052498 641283.3125 119.047897 165841.375 119.060303 422216.53125 119.070099 19283.839844 119.990196 57502.308594 120.0448 20432.160156 120.055702 21187.410156 120.998001 70368.296875 121.039703 31197.070312 122.005898 903097.4375 122.047302 11838.320312 123.013702 37217.609375 129.044693 76474.21875 130.039993 179517.125 130.0522 31124.429688 131.047806 1283569.875 131.059097 48002.300781 132.055496 159322.03125 133.0634 227316.28125 134.005707 52103.890625 134.047104 26554.970703 134.071198 76765.25 135.001297 28373.429688 135.055298 26830.050781 136.009003 192956.734375 136.021194 17162.849609 137.0168 21684.650391 144.054901 13885.570312 145.0634 75684.796875 146.035004 90542.65625 146.071198 530363.6875 146.673004 10804.099609 147.001205 76279.546875 147.042404 58742.820312 147.055206 66474.710938 147.078903 34979.621094 148.009201 16374.69043 148.050598 12600.540039 149.016693 179119.75 150.024704 88925.632812 151.032303 27930.800781 158.034897 42243.289062 158.549896 12943.80957 159.042694 6207073.0 159.538498 12282.129883 160.0504 717162.8125 161.0168 57222.691406 162.011902 52509.53125 163.019806 244779.578125 164.027496 42056.320312 165.011398 60824.570312 172.0504 104015.523438 173.058105 47507.839844 175.037598 15452.959961 177.0354 41437.859375 178.043198 136060.28125 179.026993 48133.28125 179.0522 11392.610352 180.0224 14364.730469 186.065903 55782.691406 190.007004 2093238.75 191.014801 1866579.25 191.068893 1063517.75 192.076599 78696.210938 202.097702 10203.839844 204.022705 15678.160156 204.077301 30355.460938 204.479401 9643.290039 206.002197 19983.919922 207.009598 935621.125 208.017395 3370879.25 209.019699 13441.519531 218.092606 16430.390625 222.010498 18277.070312 222.033096 252024.875 223.040802 117886.453125 233.061707 12062.599609 239.035797 78126.742188 240.043396 83675.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013934572 PEPMASS=282.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenamic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) INCHIAUX=LPEPZBJOKDYZAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934572 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934572 SCANS=791 40.115002 9310.780273 42.617001 9160.209961 52.9188 17934.480469 72.392303 8951.740234 104.833801 9289.660156 163.855392 9957.099609 170.529602 9567.75 241.297897 10019.019531 247.348495 11857.299805 264.063385 1251922.875 265.065796 12644.530273 282.073914 101362.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013934573 PEPMASS=282.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenamic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) INCHIAUX=LPEPZBJOKDYZAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934573 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934573 SCANS=792 51.789101 8732.30957 57.347198 8530.120117 66.965401 9507.049805 72.877602 8168.47998 106.262299 8669.360352 115.344002 11664.0 124.148697 9709.830078 163.518402 10616.330078 163.692596 8839.879883 184.158493 9243.230469 189.811996 9528.990234 218.903107 9680.889648 244.057602 23366.070312 264.063202 1279448.5 277.325287 9705.0 291.456696 10104.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013934574 PEPMASS=282.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenamic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) INCHIAUX=LPEPZBJOKDYZAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934574 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934574 SCANS=793 46.786999 10397.610352 47.898399 8336.950195 52.902699 11304.44043 52.918201 26999.460938 80.5196 8684.429688 117.075401 8617.660156 121.407501 10591.929688 134.641998 9053.080078 138.454407 11312.530273 138.471497 8396.0 167.072906 67633.960938 195.067505 100021.359375 196.055298 27988.189453 196.074799 11986.480469 216.061707 82793.0625 244.0569 228131.890625 244.589005 11403.19043 264.063202 905880.5 283.787903 10603.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934575 PEPMASS=282.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenamic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) INCHIAUX=LPEPZBJOKDYZAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934575 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934575 SCANS=794 52.917198 16919.839844 52.919601 12224.080078 70.651199 9577.660156 73.864899 11362.25 84.300697 8925.209961 88.455803 8575.700195 101.273003 8184.370117 121.685303 9935.459961 151.054306 10950.290039 166.065201 24070.060547 167.072906 529128.4375 169.064804 15260.139648 177.057297 24347.039062 178.064194 29188.0 194.059601 9779.44043 195.048096 21745.179688 195.067703 284993.65625 196.055496 121447.460938 196.075806 27482.630859 197.062897 27798.970703 214.067307 12589.139648 215.053894 22903.359375 216.061707 310418.28125 224.051102 19056.769531 235.060196 24999.589844 244.056702 301997.78125 263.054688 32028.119141 264.062988 265620.34375 264.095306 11791.019531 286.489594 10072.19043 END IONS BEGIN IONS TITLE=CCMSLIB00013934576 PEPMASS=282.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenamic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) INCHIAUX=LPEPZBJOKDYZAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934576 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934576 SCANS=795 44.731899 7643.72998 45.171398 8359.280273 52.918999 24877.589844 57.2752 9303.219727 77.038597 11740.25 92.025299 22418.570312 95.049103 11475.009766 139.054199 33230.691406 140.049896 10618.740234 140.061996 21043.960938 141.014801 11471.05957 166.065094 209008.3125 167.072998 1161095.625 168.076004 9711.820312 169.044693 22218.570312 169.065094 23535.160156 177.057602 38601.859375 178.065002 11228.919922 185.064194 18463.369141 187.055496 38736.46875 188.043198 30519.320312 194.059692 36833.679688 195.048004 30181.119141 195.067993 195318.171875 196.055695 149753.640625 196.0746 13997.509766 197.063202 33894.289062 215.053802 54790.160156 216.061996 292711.21875 235.060501 73179.796875 244.057098 79253.328125 263.054993 21597.900391 264.062988 31985.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013934577 PEPMASS=282.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenamic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) INCHIAUX=LPEPZBJOKDYZAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934577 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934577 SCANS=796 49.0928 8834.429688 49.1586 10060.0 51.0228 10063.509766 52.917702 18542.929688 52.9202 10043.0 54.451199 10735.25 57.696098 8180.209961 64.018097 8821.679688 75.651497 10801.290039 75.848099 8908.599609 76.949699 8405.69043 77.038696 19810.339844 92.025497 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Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(NC2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20) INCHIAUX=LPEPZBJOKDYZAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934578 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934578 SCANS=797 51.0229 20483.509766 62.200298 9339.040039 63.0229 14291.94043 77.038498 15146.969727 79.143898 8062.899902 89.038498 16689.900391 92.025902 15919.650391 95.049103 13818.790039 113.038696 35557.5 114.046501 9624.879883 115.054298 53928.25 139.054398 319809.96875 140.049606 203662.34375 140.060806 12177.589844 147.663803 17821.669922 147.673798 25006.029297 147.695007 25132.560547 147.704498 19617.730469 147.7146 13071.259766 149.039001 12621.389648 157.044693 10461.919922 164.0495 20110.890625 165.057205 13688.709961 166.065308 303607.03125 167.072998 597344.6875 168.037399 26320.230469 169.044907 21469.679688 169.065308 17271.130859 177.057495 29014.529297 184.056503 12481.599609 185.063705 22102.679688 187.055695 28091.970703 188.043304 41244.960938 194.059998 27511.460938 195.047806 30298.160156 195.067993 156569.25 196.055695 91495.023438 196.074005 13944.889648 197.063599 14789.299805 215.054398 33535.929688 216.062103 234728.96875 235.060394 53603.25 244.030701 18433.259766 244.057098 233580.5 263.055206 28858.099609 264.063293 597392.125 END IONS BEGIN IONS TITLE=CCMSLIB00013934579 PEPMASS=367.769 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tildipirosin_CE15 [M+2H]2+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(O[C@H]2[C@@H](CCN3CCCCC3)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CN3CCCCC3)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C INCHI=InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/b16-15+,27-23+/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1 INCHIAUX=HNDXPZPJZGTJLJ-UEJFNEDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934579 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934579 SCANS=798 52.917198 40606.710938 52.919998 48463.691406 53.895699 19028.279297 54.634399 17733.820312 64.887703 21540.289062 84.081001 21943.589844 88.0755 42671.28125 98.096298 4418579.5 99.0998 138333.40625 110.060501 22489.490234 122.637199 18570.699219 132.101807 53801.460938 153.661896 23455.130859 156.1017 31331.300781 174.112595 447888.4375 218.102798 23281.480469 219.185196 19607.529297 281.217987 79129.65625 316.072296 24079.550781 367.770386 617218.3125 368.272491 238296.265625 397.039215 21011.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013934586 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfisoxazole; Sulfafurazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934586 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934586 SCANS=805 42.034 17726.580078 44.013199 9598.169922 44.0495 39712.351562 52.916801 14507.459961 52.9193 19654.130859 55.017799 15884.929688 61.8078 8775.669922 62.101002 8613.009766 65.038803 28536.400391 68.049599 25542.169922 71.060402 72833.0 72.044296 8656.740234 83.7127 7556.490234 86.054703 16672.109375 86.060097 226808.296875 92.049599 904586.1875 94.065498 28777.990234 95.060402 50779.308594 96.044403 72132.0625 108.044502 1652763.125 110.060204 158992.078125 112.063599 11530.459961 113.070999 7153240.5 120.055901 34998.199219 125.6064 9471.580078 140.016693 87883.757812 156.011597 8914874.0 158.026901 14056.19043 173.014603 26814.269531 174.021805 35496.199219 175.0177 31992.060547 218.048798 11234.320312 241.181396 9535.820312 268.075592 1639984.125 END IONS BEGIN IONS TITLE=CCMSLIB00013934587 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfisoxazole; Sulfafurazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934587 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934587 SCANS=806 42.033699 35807.929688 43.0177 9478.290039 44.012901 16220.299805 44.049301 237825.0625 44.528 9007.30957 48.473801 8586.849609 52.917599 13340.120117 53.709499 9019.769531 54.034 11886.629883 54.223 8793.599609 55.017601 78735.101562 58.065102 19432.189453 61.9207 7511.140137 63.0224 8044.700195 65.038399 174130.25 68.049301 129922.367188 70.065002 15221.919922 71.056198 14008.599609 71.060204 248293.671875 72.044197 36088.820312 80.0495 21112.439453 85.075699 38749.738281 86.059799 106616.296875 92.049301 3711203.25 93.057297 12081.860352 94.064796 20036.910156 95.060303 27968.080078 96.044197 216126.1875 108.044296 4461078.5 110.059898 281269.6875 112.063202 17289.640625 113.070801 5596999.0 120.055496 46118.429688 140.016693 64234.128906 156.011505 3448837.25 173.014603 22936.679688 174.022095 13686.330078 175.017593 13442.950195 268.076813 10118.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013934588 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfisoxazole; Sulfafurazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934588 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934588 SCANS=807 42.033699 93038.546875 43.0177 16317.230469 44.013 25272.529297 44.049301 394441.53125 44.051498 14176.879883 52.018101 10132.860352 52.917198 14090.910156 52.919701 14371.969727 54.033901 15380.290039 54.966801 8547.360352 55.0177 181812.921875 58.064999 21043.289062 58.7621 9496.009766 64.329102 9629.469727 65.038399 686847.125 68.049301 285268.53125 70.065002 12781.139648 71.060204 407388.25 72.044296 49349.339844 75.866699 8983.280273 80.0448 9431.959961 80.0494 102114.273438 85.075798 55893.71875 86.059898 40715.089844 92.0494 5132928.0 92.266998 9889.19043 93.057198 16188.879883 94.064598 10552.719727 96.044296 293663.375 108.044403 4279172.0 110.060097 683478.75 110.067398 10364.769531 112.063103 13855.75 113.070999 1952329.625 120.055702 37057.601562 128.577393 9023.55957 140.0168 51276.25 152.035706 10445.129883 156.011703 417696.21875 173.014496 16223.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013934589 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfisoxazole; Sulfafurazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934589 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934589 SCANS=808 41.038502 11853.490234 42.0336 142370.765625 43.0177 22745.689453 44.012901 33479.070312 44.049301 328581.34375 44.051601 15288.950195 52.917 15361.629883 52.919399 17509.679688 53.0387 10716.120117 54.033699 14115.25 55.017601 222725.0625 57.337299 8706.740234 58.064899 15738.209961 65.0383 1519853.125 68.049202 306365.90625 70.064697 12872.790039 71.036499 11407.120117 71.060097 175898.390625 72.044197 38105.710938 80.049202 357627.5625 85.075897 25938.199219 86.059799 19355.289062 92.049202 3152801.75 93.057297 16127.929688 95.060204 9273.540039 96.044098 134038.171875 101.230301 9400.679688 102.887802 8270.709961 108.044197 2375148.75 110.059799 487572.34375 110.068802 25137.730469 113.070702 343603.78125 120.055199 24852.740234 140.015396 12314.620117 144.554504 8252.740234 153.607498 8859.290039 153.727402 9843.030273 156.010895 16167.370117 180.047607 8729.5 243.822006 9211.69043 255.013596 10619.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013934590 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfisoxazole; Sulfafurazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934590 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934590 SCANS=809 41.038502 19096.300781 41.6558 9735.849609 42.0336 335075.6875 42.965698 9724.410156 43.017601 31334.820312 44.012901 63791.960938 44.049301 475700.21875 45.044899 9978.349609 45.6782 11396.05957 48.368599 8184.470215 50.988499 8118.759766 52.9193 18845.349609 53.0383 66134.148438 54.033699 25638.0 55.017601 340210.0625 56.0495 10877.900391 58.064899 28304.5 63.022598 12392.959961 63.2495 10621.889648 64.909599 11377.129883 65.0383 4874191.5 66.0336 37919.640625 68.049202 474823.28125 71.060097 129896.34375 72.044197 41430.449219 80.049202 1462844.625 83.049004 13127.55957 85.075996 16328.269531 86.059601 12312.339844 86.787697 9006.019531 90.033798 12913.509766 92.049301 3195579.75 93.057297 21789.310547 95.060204 15068.80957 96.044197 83474.179688 105.479797 8170.390137 108.044197 2503017.75 110.059898 435246.21875 113.070702 118329.84375 116.417 9632.549805 121.984802 9664.049805 140.016296 20620.359375 190.373398 9626.400391 206.557693 9145.530273 207.145294 9714.69043 249.544601 9550.650391 267.977295 9573.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934591 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfisoxazole; Sulfafurazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934591 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934591 SCANS=810 41.038502 22907.669922 42.0336 265301.40625 43.0177 21383.359375 44.012901 55115.289062 44.049301 241844.125 52.917 10777.219727 52.9193 19737.900391 53.002399 9678.639648 53.0383 126879.226562 54.0336 25503.259766 55.017601 183345.46875 56.049301 12330.709961 58.064999 20559.009766 63.0228 15684.719727 65.0383 3799526.25 66.033501 56355.699219 68.049202 206699.828125 71.060097 31374.609375 72.043999 10135.980469 72.444 8419.769531 80.049202 1453478.25 83.048698 17503.449219 90.033798 9748.410156 92.049202 950783.0 93.056999 15618.990234 95.059898 11917.05957 96.044197 20882.980469 96.751801 9883.719727 108.044098 829011.1875 110.059799 114099.34375 112.355904 9557.25 112.365303 9150.839844 113.070999 13689.530273 240.761505 11588.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013934592 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfisoxazole; Sulfafurazole_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934592 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934592 SCANS=811 47.230099 8626.929688 53.002102 16579.539062 53.038399 95585.90625 54.033699 23266.980469 55.0177 174234.625 56.0453 8362.049805 58.065102 26395.599609 63.022999 11630.519531 65.038399 1940333.25 66.033897 18004.769531 68.049301 255989.578125 71.060204 198302.21875 71.484299 9071.980469 72.044296 40866.660156 72.7901 10072.169922 80.049301 652038.0 80.706299 9298.240234 84.5383 10652.80957 85.075798 33684.300781 86.060097 28085.210938 92.049301 2979985.0 93.057404 14394.820312 95.0597 11695.519531 96.044197 154869.875 108.044296 2479332.25 109.0952 9565.719727 110.059998 595742.5 112.062798 10474.769531 113.070801 666881.1875 120.055702 44269.171875 140.016907 27175.320312 147.664597 13975.389648 147.674606 23815.060547 147.695999 28305.140625 147.705597 20361.650391 147.7164 11725.110352 156.011307 146437.484375 162.643402 8863.480469 253.956604 13362.219727 263.384491 10482.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013934593 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadimethoxine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934593 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934593 SCANS=812 51.6269 20994.439453 52.918999 50745.269531 66.106499 20627.810547 76.981201 23757.75 86.622299 19216.560547 92.0495 217039.25 100.268097 19799.589844 108.044403 368635.75 117.233398 22162.150391 140.920303 23225.150391 154.0616 26256.380859 155.068802 57247.75 156.011398 1936067.125 156.076797 1889493.125 218.022995 356346.21875 245.1035 486860.9375 306.583588 21799.099609 311.080994 8020712.5 312.085297 53060.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013934594 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadimethoxine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934594 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934594 SCANS=813 48.846699 9681.360352 52.9188 14177.639648 58.123001 8397.25 65.038597 121577.953125 80.049599 23676.669922 92.0495 2831164.5 93.057297 126269.523438 94.064903 9193.919922 99.055397 12651.099609 108.044403 3943692.75 110.060097 143289.796875 118.821404 8942.370117 120.055702 30682.769531 124.021301 13114.769531 125.058403 52735.191406 126.066299 33323.371094 127.050301 225567.8125 140.046097 24766.570312 141.054398 21788.560547 142.062195 11472.870117 149.095795 10876.05957 154.061401 249284.640625 155.069199 520298.1875 156.011597 5314631.0 156.076996 7129295.0 157.014008 18021.970703 157.062393 12759.209961 157.079895 11046.870117 158.072098 22181.509766 168.027496 10435.610352 170.056198 37050.5 173.058594 166707.0 215.092896 14672.290039 218.0233 653554.1875 230.080399 138271.03125 236.033493 17353.759766 245.103607 927846.8125 247.119705 23633.070312 311.081085 500907.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013934595 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadimethoxine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934595 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934595 SCANS=814 42.033798 25756.880859 46.572701 8297.790039 52.916801 11375.219727 52.919201 17828.300781 56.049301 32686.390625 56.601799 10276.839844 57.044601 20047.179688 58.028702 17367.820312 65.038399 558286.9375 67.0289 51188.570312 72.044197 56119.589844 80.049301 94199.757812 81.044403 34942.519531 82.028603 59760.789062 84.031502 13565.830078 86.023499 33916.929688 89.070801 68789.179688 90.860802 9154.679688 91.8311 16245.219727 92.049301 6276213.5 92.2686 15790.19043 93.057198 212003.8125 96.055496 14162.950195 97.063698 13019.830078 98.046997 9762.089844 99.055199 139393.359375 99.936897 10952.040039 107.766899 13414.400391 108.044296 6732591.5 108.323303 15335.530273 109.047699 17290.160156 110.034698 32804.058594 110.059898 668389.0625 111.019096 11615.910156 113.070801 34828.800781 120.055603 90068.640625 124.021698 23391.509766 124.050598 75073.773438 125.058296 308263.9375 126.066101 146781.984375 127.050102 658624.3125 131.060394 17772.359375 137.058899 12302.900391 139.037903 14798.540039 140.045395 82516.640625 141.053299 241890.078125 142.061798 14766.589844 147.078796 11288.870117 154.061203 787002.4375 155.054993 18334.919922 155.069 313031.28125 155.595398 12614.94043 156.011398 1654342.625 156.076797 5578801.5 156.561096 16409.570312 157.080093 20246.970703 158.072495 18301.539062 170.056107 21173.039062 172.050201 18055.589844 172.074402 27662.0 173.058502 855489.6875 201.077194 23766.349609 218.0233 136537.609375 229.072495 22732.660156 230.0802 190033.703125 245.103607 137881.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013934596 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadimethoxine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934596 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934596 SCANS=815 41.038601 11221.709961 42.0336 43030.710938 43.0289 9029.80957 50.014999 9718.900391 52.916801 14440.679688 52.919498 21569.929688 53.038502 15132.94043 54.033699 9811.769531 56.049198 102207.84375 57.044498 75976.171875 58.0285 52855.230469 60.5606 10305.80957 63.0229 9521.0 65.0383 1838654.75 65.042297 59501.96875 67.028801 241909.4375 68.012802 28215.689453 68.036903 18081.400391 69.044502 21046.179688 70.052299 22322.599609 71.060097 12823.429688 72.044098 153565.34375 75.055199 25242.519531 80.049202 524109.53125 81.044403 105458.757812 82.028397 169005.625 84.031502 63089.320312 85.039398 17792.730469 86.023399 94651.421875 89.065002 10959.990234 89.070702 178853.578125 92.049202 6628208.5 93.056999 215317.421875 94.065201 10250.219727 95.047501 43226.929688 95.060402 17958.980469 96.055397 37129.28125 97.0634 25054.119141 98.047203 62146.21875 98.0709 21300.960938 99.055 309644.375 108.044098 5946655.0 109.039398 50469.621094 109.047501 18117.539062 110.034599 136300.90625 110.059799 931732.75 111.0187 78953.953125 111.055 24889.619141 112.0504 21008.560547 113.058098 74541.671875 113.070602 51323.691406 118.052002 31418.289062 120.055397 52519.199219 124.050301 220269.828125 125.035103 14034.660156 125.058098 350435.59375 126.056999 14838.730469 126.066002 179335.4375 127.040001 20169.230469 127.050003 371206.125 131.060196 19428.720703 139.0383 21830.400391 139.050201 29583.019531 140.016098 12699.009766 140.045303 79995.976562 141.053101 686457.75 142.061295 11716.980469 144.055603 21501.429688 145.063293 104691.25 147.078796 21153.210938 154.060898 857021.375 155.068604 46986.210938 156.011307 182507.546875 156.076599 2656881.25 172.050293 71913.929688 172.074097 66766.59375 173.058197 764787.625 173.082596 37646.730469 174.090607 21107.410156 201.076202 25643.460938 229.073196 19781.849609 230.079895 28553.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013934597 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadimethoxine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934597 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934597 SCANS=816 42.0336 61340.730469 43.017601 10638.019531 43.028801 31156.089844 43.041401 13300.639648 44.253601 9039.799805 47.194698 8323.469727 50.015099 9342.129883 52.918701 20379.349609 53.002102 10977.089844 53.0383 59331.878906 54.033699 21067.710938 55.017799 9436.099609 55.192799 8748.950195 56.049198 131156.984375 57.044399 131132.546875 58.0284 103321.546875 65.0382 3610539.25 65.042297 125664.976562 65.044296 92109.4375 66.033501 29815.240234 66.041901 10997.25 66.045998 22711.960938 67.028702 484925.90625 68.012703 91413.859375 68.036499 25514.509766 69.008301 17525.619141 69.044403 49398.378906 70.0522 39207.289062 72.043999 204599.109375 73.039398 14182.790039 75.055 11880.589844 80.049103 1342672.75 81.039902 12294.900391 81.044403 201684.46875 82.028397 375639.0 83.023903 14869.450195 83.048599 10478.080078 83.059998 32974.839844 84.031502 132337.40625 84.055 11892.519531 85.039299 40066.910156 85.063004 12027.929688 86.023399 94904.617188 87.8498 9361.410156 89.066101 9925.620117 89.070602 120307.679688 92.049202 4592927.0 93.056999 220681.75 94.039803 23408.75 95.023697 13276.450195 95.047401 57559.96875 96.055397 49217.128906 97.039398 16824.640625 97.063202 21934.179688 98.034302 11199.879883 98.047203 107510.273438 98.070999 63437.089844 99.042198 17477.130859 99.048798 15135.019531 99.055 250775.46875 100.0392 10053.379883 108.044098 4028597.25 109.039398 80542.632812 110.034698 253470.359375 110.059799 657318.0625 110.068604 12800.070312 111.0187 193420.953125 111.042702 22195.060547 111.055 68181.671875 112.0504 65165.539062 113.034203 34457.148438 113.058098 203027.796875 113.070801 38851.359375 114.964996 10307.570312 118.052299 160014.578125 120.055603 21854.529297 123.019798 9078.509766 124.050301 257578.09375 125.058098 174945.140625 126.066002 175566.0625 127.050003 104726.523438 131.060196 21622.630859 137.034195 11619.950195 139.037903 11591.509766 139.050003 33108.921875 140.045502 55731.269531 141.053101 618479.25 142.061996 10729.80957 144.055603 63718.140625 145.0634 230193.21875 146.071396 26932.859375 147.078796 22723.160156 154.061005 545814.9375 156.011703 12464.700195 156.076706 784216.4375 159.079407 21254.910156 168.231506 10488.349609 172.050507 116624.507812 172.074295 48292.488281 173.058304 310890.40625 173.081802 40122.640625 297.854706 10176.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013934598 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfadimethoxine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934598 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934598 SCANS=817 40.018101 15004.410156 41.025902 14466.719727 41.038399 16162.009766 42.033699 72505.226562 43.0289 31332.349609 43.0415 20344.519531 43.396 9980.80957 46.5905 8576.540039 47.501801 9044.099609 49.6381 8447.089844 51.644199 9131.929688 52.018101 10594.889648 52.917702 21007.609375 52.9203 9809.889648 53.001999 21291.679688 53.038399 129426.46875 53.1488 8747.099609 54.0336 52645.921875 55.017601 24158.990234 55.184898 8608.339844 56.049198 110322.6875 57.044498 173789.71875 58.0285 130673.75 63.022499 10930.69043 65.0383 4823198.5 66.0336 64799.46875 66.042 18873.890625 66.046204 31884.269531 67.028801 565124.875 68.012802 176659.078125 68.036598 28987.070312 69.008202 38426.671875 69.044502 58376.261719 70.0522 33331.5 72.044098 178177.859375 78.419701 10037.209961 79.028702 11672.959961 80.049202 2097453.5 81.039902 15201.040039 81.044403 244812.34375 82.028503 462128.625 83.023804 13404.990234 83.060097 44828.128906 84.031601 102064.96875 84.055496 16755.859375 85.039497 37311.359375 85.063202 12375.519531 86.023399 53002.789062 89.070602 41461.621094 90.033501 25981.779297 91.041397 44879.839844 92.024002 29410.439453 92.049202 2323517.0 93.057098 208456.46875 94.039902 34180.488281 95.023804 35375.050781 95.0476 41402.140625 96.055397 47064.191406 97.040001 12539.75 97.063202 13937.0 98.0354 19206.470703 98.047203 85723.703125 98.071098 49443.320312 99.055 137303.46875 104.048897 15369.950195 105.044701 18944.429688 108.044197 2226596.5 109.039497 113454.382812 110.034698 241288.671875 110.059799 310350.125 111.0187 302414.9375 111.042503 23137.720703 111.055099 74835.4375 112.050301 37038.851562 113.034302 49658.46875 113.058098 218103.171875 114.042198 21775.660156 117.044701 23448.890625 118.052299 257006.125 124.050499 120922.84375 125.034302 12731.009766 125.058098 46644.949219 126.066002 101800.867188 127.050301 21175.460938 131.060104 10572.990234 133.0634 11481.530273 135.055893 16709.460938 139.049698 16920.269531 140.045197 28786.429688 141.041107 15902.75 141.053207 253001.21875 144.055496 125293.460938 145.063293 144007.59375 146.070999 33897.550781 154.061005 202828.671875 156.076706 135729.828125 172.050293 102586.3125 172.066803 10770.709961 172.074402 17843.619141 173.058197 66078.679688 173.082108 17174.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013934599 PEPMASS=311.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfadimethoxine_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1 INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934599 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934599 SCANS=818 52.018299 17592.970703 53.002201 9469.980469 53.038502 165604.625 54.033798 36786.730469 55.018002 16129.799805 55.0289 10475.280273 56.0368 11668.139648 56.0494 69086.789062 57.044701 99368.296875 58.028702 70876.296875 60.741501 10226.269531 63.022999 15581.870117 64.030403 8870.25 65.038498 2666690.0 66.021202 11182.519531 66.033798 56609.339844 66.046303 25714.490234 67.005302 13306.740234 67.028999 381499.90625 67.033096 19734.390625 68.013 122789.296875 68.036797 29192.630859 68.049103 11762.980469 69.008301 43526.03125 69.0448 33508.589844 70.052399 17488.380859 72.044296 131304.46875 80.0494 1278272.875 81.044701 141589.171875 82.028702 268317.71875 83.023903 22124.529297 83.048599 12253.139648 83.060303 20761.029297 83.973198 8642.959961 84.0317 55037.601562 84.055603 12789.910156 85.039703 22750.839844 86.023598 44465.140625 89.0709 65265.578125 90.033798 39869.238281 91.041801 67433.46875 92.0494 3787359.5 93.057297 200361.671875 94.040001 11217.25 94.065102 13588.730469 95.023903 25759.630859 95.048103 30953.910156 95.060303 11490.620117 96.055298 27549.890625 97.063499 9999.099609 98.035103 17865.820312 98.047401 43539.289062 98.071098 28815.169922 99.055298 146535.78125 105.044701 15497.30957 108.044403 3933930.25 109.039703 51581.839844 109.046997 9711.660156 110.034897 112055.40625 110.060097 649204.0 111.018898 133574.65625 111.055199 41087.949219 112.050499 41197.898438 113.034401 18442.529297 113.058403 109702.242188 113.067299 10134.959961 113.071098 13274.129883 117.044601 25592.779297 118.052597 91130.507812 120.055603 62100.429688 124.050598 121782.578125 125.058403 167770.875 126.0662 137913.015625 127.050201 257796.109375 139.038101 14240.980469 139.050201 19065.0 140.017105 12911.219727 140.045593 56513.03125 141.053299 373616.25 144.055695 62506.761719 145.063507 111958.679688 147.670197 29544.560547 147.679993 28876.730469 147.701599 29715.460938 147.711807 14697.0 154.061203 540399.75 155.069 118388.992188 156.011398 638655.625 156.076797 2648652.5 159.0802 10613.759766 172.050507 53065.300781 172.074295 30799.390625 173.058395 541104.625 173.083893 22720.630859 174.089798 11463.290039 201.076599 16461.910156 208.669205 11179.269531 213.798401 8643.480469 218.022995 62433.03125 229.071701 16808.839844 230.080002 125138.820312 245.103195 96299.65625 266.939392 11578.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013934600 PEPMASS=319.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenolphthalein_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1 INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934600 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934600 SCANS=819 52.9174 5731.799805 52.917801 4504.569824 52.918499 10642.950195 52.918999 2355.639893 52.919998 5204.669922 221.045105 2385.219971 225.054504 990149.5625 226.057907 5079.660156 319.096497 412245.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013934601 PEPMASS=319.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenolphthalein_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1 INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934601 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934601 SCANS=820 197.059692 32997.640625 225.054504 1690942.375 319.096893 25275.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013934602 PEPMASS=319.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenolphthalein_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1 INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934602 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934602 SCANS=821 95.049004 28216.980469 105.033401 138211.546875 121.028397 14858.469727 141.069794 85315.601562 151.054306 17799.089844 152.062103 19449.580078 153.069794 57439.960938 169.064804 100165.398438 197.059799 249804.15625 225.054703 1141994.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934603 PEPMASS=319.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenolphthalein_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1 INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934603 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934603 SCANS=822 52.9175 5293.330078 52.918499 8008.47998 77.038399 22465.089844 95.049004 73114.398438 105.033401 289257.875 105.045097 13205.589844 115.0541 45351.050781 119.012703 14263.509766 121.028297 43023.710938 141.069794 418323.34375 147.6698 9035.419922 147.678207 5939.509766 147.698196 9540.990234 147.708099 7717.649902 151.054092 88764.617188 152.061996 72414.828125 153.069702 76501.679688 168.056793 7557.209961 169.064697 190778.234375 179.048996 23824.080078 181.064606 8573.820312 183.044098 20123.580078 197.059692 325877.5 207.044006 11134.75 225.054596 355147.5 255.080399 8260.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013934604 PEPMASS=319.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenolphthalein_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1 INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934604 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934604 SCANS=823 77.038399 41717.109375 95.049004 149683.171875 105.033401 352017.96875 105.044701 25740.990234 115.0541 345960.53125 121.028297 109622.921875 141.069794 907422.4375 151.054199 183983.34375 152.061996 147125.0625 153.069794 53397.5 168.057098 42471.761719 169.064804 203886.90625 197.059799 209992.984375 225.054794 70468.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013934605 PEPMASS=319.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenolphthalein_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1 INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934605 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934605 SCANS=824 65.0383 33659.769531 77.0383 67834.773438 95.048897 211197.703125 105.033302 248943.078125 105.044601 36363.039062 111.0438 43459.960938 115.054001 972114.5625 121.028297 151600.796875 121.0392 29942.0 141.069702 865980.1875 151.054092 179548.171875 152.061905 182705.84375 168.0569 85782.007812 169.064697 199889.34375 197.059799 78164.773438 226.077805 41299.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013934606 PEPMASS=319.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenolphthalein_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1 INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934606 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934606 SCANS=825 65.038399 77617.882812 77.0383 58485.960938 89.038399 33336.5 91.053902 27935.890625 95.048897 168711.1875 105.033302 222358.90625 105.044502 36282.519531 115.054001 712101.8125 121.028198 78144.648438 139.054092 70170.078125 141.069702 480167.34375 150.046204 58785.199219 151.054092 100528.140625 152.061905 125733.671875 153.069702 50141.628906 168.057007 41826.878906 169.064697 193390.875 197.059692 266774.90625 225.054596 458514.65625 226.077896 41923.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013934607 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lodenafil; Hydroxyhomosildenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31) INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934607 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934607 SCANS=826 52.9175 16671.929688 52.919701 17161.980469 99.091301 1883.51001 112.0989 2564.72998 154.662903 4820.02002 154.677307 1897.319946 487.209198 1643.800049 505.223907 115089.28125 506.223389 2453.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013934608 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lodenafil; Hydroxyhomosildenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31) INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934608 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934608 SCANS=827 52.916801 3797.669922 52.918098 10882.730469 52.918999 7124.350098 52.920101 4377.959961 58.064999 8707.740234 84.068001 12923.530273 97.075699 22182.029297 99.0914 171810.6875 100.099297 23145.220703 111.091499 21315.810547 112.099297 92698.75 113.107101 5344.120117 127.086502 7368.02002 129.102097 75993.46875 154.677994 2183.899902 311.150085 3314.830078 487.212494 18285.5 505.223694 42777.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013934609 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lodenafil; Hydroxyhomosildenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31) INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934609 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934609 SCANS=828 52.917599 12028.889648 52.9188 14332.44043 56.049301 11747.950195 58.064899 44894.359375 70.064903 26013.980469 84.067902 48365.359375 88.0755 19018.869141 97.075798 72264.101562 99.0914 656714.3125 100.099297 42320.800781 111.0914 44726.199219 112.099297 101949.71875 113.107101 12973.25 127.086502 13817.769531 129.102097 103927.8125 283.119202 23066.480469 311.150787 19743.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013934610 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lodenafil; Hydroxyhomosildenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31) INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934610 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934610 SCANS=829 44.049301 9275.990234 52.919601 12772.339844 56.049198 31639.910156 58.064899 64430.699219 70.064903 57196.800781 84.068001 53162.789062 88.075401 37593.308594 97.075798 53531.441406 99.0914 737246.1875 100.075401 11102.280273 100.099403 18693.539062 111.091499 22338.150391 112.099297 26334.550781 129.102097 39856.390625 283.119507 44036.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013934611 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lodenafil; Hydroxyhomosildenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31) INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934611 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934611 SCANS=830 44.049301 19784.130859 56.049301 59490.601562 58.064899 67473.648438 70.064903 93288.617188 84.067902 55508.308594 88.075401 42188.398438 97.075798 36170.359375 99.0914 642989.875 100.075401 14807.219727 129.102097 13531.230469 147.672195 13514.219727 147.703598 13120.480469 283.119385 34849.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013934612 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lodenafil; Hydroxyhomosildenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31) INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934612 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934612 SCANS=831 44.049301 47962.5 56.049198 154742.0 58.064899 102816.039062 70.064903 228136.3125 84.067902 88348.289062 88.075401 76552.65625 97.075699 44514.929688 99.0914 865523.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013934613 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lodenafil; Hydroxyhomosildenafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31) INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934613 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934613 SCANS=832 59.587601 1301.5 61.2836 1426.530029 61.4519 1468.939941 62.056702 1488.790039 66.130699 1559.469971 68.049301 11038.709961 69.056702 1955.459961 70.060997 4519.220215 70.064903 190764.546875 70.147499 1416.27002 70.169197 1605.030029 70.642899 1767.48999 72.080704 3335.590088 74.059998 4764.560059 76.112999 1386.900024 77.6745 1454.530029 80.994904 1424.0 82.064903 11236.740234 82.781303 1526.699951 83.060097 21453.039062 84.068001 115471.3125 84.080803 1997.77002 85.075798 11372.44043 86.059898 10973.599609 88.075401 64515.21875 88.124298 1858.469971 90.597 1498.530029 95.018997 1775.300049 97.075699 107394.789062 97.082901 1439.310059 97.306801 1471.97998 97.912498 1540.819946 98.083702 7107.629883 99.0914 1186174.625 100.075401 19919.939453 100.099197 40911.898438 100.1054 1836.26001 102.099602 1725.25 102.686096 1448.400024 103.963097 1627.619995 106.1763 1580.589966 108.126297 1695.780029 111.091499 44502.230469 112.099297 91620.78125 113.107101 17157.460938 127.086304 12745.950195 128.094696 1725.52002 129.102097 98140.96875 131.117493 1568.089966 138.174896 1639.01001 151.850006 1467.380005 156.243393 1419.290039 166.097 5248.209961 167.295395 1570.060059 171.081696 1646.959961 171.475403 1562.910034 212.069397 1800.22998 213.076996 3818.139893 225.077301 9960.530273 226.084793 3337.27002 227.093994 1821.77002 227.171204 1709.72998 245.025208 1744.48999 252.534393 1828.609985 253.072205 13010.389648 254.0802 22388.029297 255.124893 18640.75 282.111786 3631.98999 283.119385 137590.671875 283.150391 2647.209961 284.12561 11860.589844 299.11441 30123.699219 311.150696 64936.550781 312.15799 19053.679688 313.166107 6220.080078 331.086395 2130.919922 332.799011 1763.140015 341.158295 2128.580078 377.127899 22282.419922 384.515594 1576.959961 461.198608 10542.070312 467.991486 1631.530029 487.213196 82210.953125 493.306213 1540.23999 505.223785 69018.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013934614 PEPMASS=491.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiosildenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32) INCHIAUX=LJUBVCQVNMLSTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934614 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934614 SCANS=833 52.917301 11162.549805 52.9188 20124.470703 52.919998 6246.089844 58.064899 3137.820068 99.091202 12945.980469 100.098999 15906.830078 154.661102 1296.819946 154.6772 2177.719971 491.189087 372804.34375 492.191803 13166.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013934615 PEPMASS=491.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiosildenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32) INCHIAUX=LJUBVCQVNMLSTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934615 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934615 SCANS=834 56.049099 6013.930176 58.0648 131863.40625 70.064796 6801.029785 85.0756 28475.650391 98.083397 15510.230469 99.091301 225602.375 100.099098 285485.8125 163.053207 23442.099609 327.127411 33710.058594 341.142914 37848.871094 343.158997 7574.029785 491.189606 171847.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013934616 PEPMASS=491.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiosildenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32) INCHIAUX=LJUBVCQVNMLSTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934616 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934616 SCANS=835 56.049198 38224.320312 58.064899 564485.3125 70.064796 37126.101562 85.075699 85685.03125 99.0914 371041.875 100.099197 388325.21875 299.096405 88211.828125 312.104187 29187.720703 313.112 34223.441406 327.127594 63640.539062 341.143402 67796.0625 491.189606 17569.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013934617 PEPMASS=491.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiosildenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32) INCHIAUX=LJUBVCQVNMLSTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934617 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934617 SCANS=836 44.049198 18287.970703 52.918999 16573.359375 56.049198 64610.308594 58.0648 799938.9375 58.068199 18145.099609 70.064796 65341.089844 85.0756 54179.921875 99.091301 222887.25 100.099098 163128.859375 271.101196 29743.419922 298.088501 19366.279297 299.096191 140320.65625 312.104309 21444.769531 313.111786 24102.529297 315.091095 14934.05957 END IONS BEGIN IONS TITLE=CCMSLIB00013934618 PEPMASS=491.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiosildenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32) INCHIAUX=LJUBVCQVNMLSTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934618 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934618 SCANS=837 42.0336 18858.460938 44.049301 17106.849609 52.917999 14200.389648 56.049198 75891.617188 58.064899 816729.0 70.064903 76692.5625 84.067902 12447.80957 85.075699 25649.300781 99.0914 117453.78125 100.099197 50055.71875 228.0466 14016.160156 242.061996 12023.959961 256.077911 10900.049805 269.0495 13962.740234 270.057312 22870.029297 271.101501 31326.210938 283.065002 11862.089844 297.080811 14152.519531 299.096588 73376.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013934619 PEPMASS=491.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiosildenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32) INCHIAUX=LJUBVCQVNMLSTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934619 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934619 SCANS=838 42.0336 24874.599609 44.049301 15558.830078 52.917702 12659.839844 52.918701 11849.599609 56.049198 82317.742188 58.064899 802191.0625 70.064903 77371.882812 84.068001 13927.009766 85.075699 14993.980469 99.0914 60739.988281 100.099297 13476.790039 227.038696 13284.830078 228.046799 22019.320312 237.077194 11270.179688 241.054199 23341.990234 242.062302 20558.800781 269.049713 26072.949219 270.057312 21150.039062 271.101105 16006.910156 297.080597 10562.55957 299.096497 19916.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013934620 PEPMASS=491.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thiosildenafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32) INCHIAUX=LJUBVCQVNMLSTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934620 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934620 SCANS=839 58.0648 616462.5625 70.064796 62769.179688 85.0756 44176.460938 99.091301 195402.40625 100.099098 166535.609375 147.699402 29953.310547 241.054001 30131.890625 269.049103 35977.429688 270.057007 30887.359375 271.101196 43396.410156 298.088196 28035.990234 299.0961 241451.484375 312.104004 53962.78125 313.111694 64138.308594 315.091003 35685.109375 327.127411 104808.460938 329.106415 28723.919922 341.143005 124478.023438 407.120697 25218.429688 491.189301 139840.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013934621 PEPMASS=463.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimonabant_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) INCHIAUX=JZCPYUJPEARBJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934621 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934621 SCANS=840 52.917801 21749.390625 52.919102 19218.859375 52.919998 7480.600098 84.080399 100182.039062 99.0914 8522.620117 380.995605 111106.070312 463.085114 954630.3125 464.088287 25879.810547 END IONS BEGIN IONS TITLE=CCMSLIB00013934622 PEPMASS=463.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimonabant_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) INCHIAUX=JZCPYUJPEARBJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934622 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934622 SCANS=841 84.080399 540290.875 99.091301 74614.59375 337.006104 21747.779297 362.985596 66891.53125 380.995911 541732.5625 463.085388 121121.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013934623 PEPMASS=463.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimonabant_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) INCHIAUX=JZCPYUJPEARBJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934623 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934623 SCANS=842 42.0336 22827.939453 52.919399 15442.669922 55.053902 21065.810547 56.049099 25371.419922 84.080299 441378.9375 99.091202 75604.398438 164.025696 30602.830078 337.006012 15596.400391 362.985596 90069.710938 380.995697 675882.375 END IONS BEGIN IONS TITLE=CCMSLIB00013934624 PEPMASS=463.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimonabant_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) INCHIAUX=JZCPYUJPEARBJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934624 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934624 SCANS=843 42.033699 33253.640625 52.9184 16385.720703 55.0541 36997.21875 56.049301 34249.171875 84.080597 287959.0625 99.091599 53262.148438 137.015198 65646.867188 159.971497 22205.400391 164.026093 338242.90625 172.966797 19340.800781 265.052887 82764.75 281.963898 36803.210938 299.013885 79716.828125 300.021606 111678.929688 328.016693 20130.839844 362.985596 54881.839844 380.995911 418068.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013934625 PEPMASS=463.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimonabant_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) INCHIAUX=JZCPYUJPEARBJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934625 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934625 SCANS=844 42.033699 36241.898438 55.0541 41876.441406 56.049301 33678.078125 84.080597 205905.15625 99.091499 33945.300781 125.015099 37632.789062 128.049393 82979.71875 137.015198 299405.375 159.971497 60194.921875 163.018295 50801.28125 164.026093 565183.4375 170.976196 33038.78125 172.966705 71401.25 191.013199 29660.75 222.982498 27810.130859 230.083801 33369.039062 238.041901 39759.058594 265.052795 204491.671875 281.963989 99721.007812 299.013794 179480.9375 300.021515 117923.929688 380.995911 95702.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013934626 PEPMASS=463.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimonabant_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) INCHIAUX=JZCPYUJPEARBJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934626 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934626 SCANS=845 42.033699 40489.621094 55.0541 50177.699219 56.0494 38425.460938 84.080597 177632.375 99.091499 25402.560547 102.046303 71769.53125 125.015198 55165.628906 128.049393 216403.296875 129.010101 22301.240234 129.044601 23922.320312 132.960602 23035.240234 136.007401 22679.589844 137.015198 486877.5625 139.005707 23848.900391 140.049393 37905.589844 146.059998 34588.390625 159.971497 62177.46875 162.010498 28516.599609 162.971207 22356.890625 163.018295 77511.789062 164.026093 339650.125 170.976196 33060.949219 172.966705 131103.0 173.987198 22168.140625 189.021393 31780.710938 191.013306 20746.25 229.076004 50932.441406 230.083893 58344.761719 238.041901 54017.519531 265.052795 189749.59375 281.963989 106652.578125 299.013794 192386.34375 300.02121 39268.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013934627 PEPMASS=463.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rimonabant_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) INCHIAUX=JZCPYUJPEARBJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934627 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934627 SCANS=846 84.080597 237525.421875 102.046204 108283.90625 128.049301 130577.140625 137.015106 232347.265625 164.026001 268644.375 172.966599 112878.992188 229.076004 104235.148438 265.052704 222175.78125 281.963806 131265.484375 299.013611 329951.125 300.021301 189635.953125 380.995514 2062738.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934628 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vardenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934628 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934628 SCANS=847 52.917099 677.01001 52.9175 12829.700195 52.917801 1221.26001 52.918701 9315.94043 52.9193 1180.719971 52.9198 7378.839844 52.9202 408.01001 58.0648 893.309998 89.059402 2082.97998 99.091202 3072.550049 100.098999 4208.0 133.085693 5394.720215 154.662399 3014.070068 154.678101 2380.100098 177.111694 349.26001 489.227814 174462.703125 490.23111 2368.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013934629 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vardenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934629 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934629 SCANS=848 44.049301 587.950012 45.033401 765.090027 52.916901 1543.98999 52.917198 666.140015 52.917999 295.049988 52.9188 486.76001 52.919201 3159.899902 52.9198 664.320007 56.049301 1449.579956 58.0648 46357.589844 70.064796 2137.52002 72.080498 2904.330078 89.059402 4455.049805 97.075798 1253.380005 98.083504 1860.040039 99.084801 423.619995 99.091301 75939.460938 100.099098 89784.882812 101.106903 7496.27002 113.107101 8985.469727 114.114799 2614.25 133.0858 3577.860107 154.662201 2679.98999 154.677094 2040.900024 163.053406 4611.72998 169.096802 19944.939453 283.118988 7225.529785 299.114014 4832.339844 312.15741 780.76001 325.165985 4624.620117 347.080994 964.630005 489.227997 95345.359375 490.228394 735.340027 END IONS BEGIN IONS TITLE=CCMSLIB00013934630 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vardenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934630 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934630 SCANS=849 45.033298 3023.139893 52.917599 12440.980469 52.918701 11043.620117 52.919701 7444.830078 56.049198 6554.140137 58.0648 172237.546875 58.068199 2799.290039 70.064796 11323.580078 71.072701 3670.850098 72.080498 20925.859375 89.059402 3453.350098 97.075699 2849.72998 98.083397 3216.350098 99.091301 114200.273438 100.099098 110046.398438 101.106903 13937.410156 111.0914 4792.720215 113.107101 31606.570312 114.114899 3855.149902 115.122704 2991.669922 151.086594 11216.349609 169.097107 202858.453125 283.11911 38204.710938 284.126709 4925.310059 299.114197 29182.589844 312.158691 26931.880859 325.165894 8242.580078 376.108612 5393.649902 489.229095 23333.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013934631 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vardenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934631 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934631 SCANS=850 42.0336 2861.719971 44.049198 3111.939941 45.033298 3472.040039 52.917 1870.079956 52.917599 13322.169922 52.918598 2627.350098 52.919498 14428.709961 56.049198 13026.299805 58.0648 215363.265625 58.068199 4574.330078 58.069698 2186.409912 70.064796 22528.789062 71.072701 5207.509766 72.080498 31205.679688 82.064903 1839.660034 84.067902 2375.25 84.080597 4566.22998 97.075699 2168.719971 98.083702 8250.719727 99.091301 64728.519531 100.099098 39120.089844 101.106903 9604.070312 111.091499 4578.410156 113.107101 29393.660156 123.091499 5527.22998 151.086594 19666.919922 154.662598 2036.829956 167.081497 5200.379883 169.097107 333508.0 170.100403 1949.060059 255.123993 10029.05957 256.095886 2795.639893 283.118988 43422.050781 284.127014 14772.169922 285.134399 1936.109985 297.135406 3805.639893 299.114105 37490.539062 312.158386 51261.441406 376.108093 2971.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013934632 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vardenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934632 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934632 SCANS=851 40.797901 460.230011 41.095001 580.640015 41.1656 492.200012 41.530998 547.47998 41.595402 571.799988 41.757 467.899994 42.0336 24200.330078 42.251499 563.929993 43.041401 650.849976 43.3022 580.51001 44.049301 16915.25 44.893501 560.590027 47.075699 608.119995 47.5853 593.25 48.134899 595.390015 48.4729 560.349976 48.694698 807.169983 48.955502 603.349976 49.462799 575.200012 50.806801 486.279999 51.232498 520.840027 51.568901 516.630005 51.722401 580.159973 52.1031 503.190002 52.211102 486.859985 52.328701 539.599976 52.7052 522.890015 52.917301 12183.389648 52.918499 12500.290039 52.9198 11967.580078 53.071602 526.179993 53.6544 644.849976 53.993099 564.27002 54.2845 567.070007 54.368599 514.969971 54.3988 677.77002 54.803001 552.090027 56.0467 685.820007 56.049198 68591.148438 56.385601 528.890015 56.502602 571.650024 56.505901 545.77002 57.1036 599.169983 58.061798 748.76001 58.064899 1093901.75 59.068401 1192.719971 61.6749 538.429993 62.205799 517.119995 62.356201 558.619995 62.586201 573.0 62.8274 568.299988 63.069801 647.309998 63.9067 547.789978 64.110497 752.390015 64.473396 531.929993 64.934502 558.530029 65.420799 611.849976 66.288803 520.900024 66.292099 515.559998 68.048798 584.22998 68.328102 517.48999 69.044502 1408.77002 70.061302 775.450012 70.064903 76947.671875 71.059998 645.98999 71.441399 579.359985 72.080498 2936.209961 72.834503 625.0 75.717903 583.710022 78.209602 508.190002 78.523003 580.280029 79.441299 554.619995 79.8013 572.650024 80.340698 622.400024 80.635498 545.950012 83.0355 583.780029 84.0681 13449.490234 84.7006 597.380005 86.052696 564.950012 88.837997 555.47998 89.030502 533.840027 89.081596 618.02002 90.827003 681.289978 92.7995 607.590027 95.573898 549.950012 97.075798 10496.669922 98.083801 754.840027 98.564903 581.799988 98.777901 553.650024 99.0914 117377.773438 100.099197 62221.339844 100.596901 534.77002 101.107101 33118.410156 104.224403 639.919983 104.931396 566.059998 106.7248 591.76001 106.764702 728.01001 107.153397 572.390015 108.508598 525.809998 108.993896 628.289978 109.630302 627.679993 111.716698 538.530029 111.976196 541.289978 113.974503 598.969971 114.535599 616.0 116.613297 532.380005 117.930199 581.359985 124.864098 600.52002 127.783302 580.98999 137.311905 531.159973 138.065201 664.27002 139.167206 572.940002 139.477997 550.070007 143.861099 542.0 147.503006 557.77002 149.134201 564.289978 151.519806 664.809998 152.730194 622.330017 154.061203 6689.330078 154.677094 2083.120117 158.070908 678.390015 159.618805 657.659973 166.097397 52644.960938 171.903595 553.26001 176.0811 715.599976 177.407303 580.599976 177.498596 565.289978 183.050201 686.289978 184.107407 4391.109863 184.761398 581.830017 186.066193 4195.379883 188.481201 621.080017 192.940506 639.940002 202.311905 608.52002 212.068893 3694.790039 213.077301 5698.330078 213.136993 712.950012 215.574997 657.440002 222.010895 629.97998 222.915894 627.929993 225.076599 4266.040039 226.0849 10757.129883 227.093094 7425.830078 227.129807 879.02002 231.640305 573.280029 238.099106 703.580017 239.092407 657.320007 239.254395 551.429993 240.099899 1960.02002 241.072205 5717.259766 248.407303 590.150024 249.799805 539.619995 250.037903 561.669983 250.800003 558.76001 253.072601 1073.310059 254.080307 19075.830078 254.888306 603.280029 255.092896 3200.47998 255.124298 85581.289062 256.0961 9170.959961 267.089813 624.47998 267.12439 765.380005 269.104004 774.530029 270.622406 636.409973 278.11731 2339.73999 283.119293 111238.476562 283.153687 1073.160034 284.12619 9547.160156 284.639313 551.549988 285.133606 1375.569946 287.768799 639.469971 297.134613 585.700012 299.114288 67426.539062 299.409912 753.76001 310.771606 627.679993 324.775299 626.400024 337.750397 684.119995 343.310486 695.049988 347.446808 649.809998 347.604187 721.179993 348.519714 610.73999 374.915497 541.840027 381.484894 699.429993 397.34491 799.070007 412.918915 674.049988 426.19519 628.200012 435.774689 638.02002 462.125214 582.289978 496.821899 606.539978 END IONS BEGIN IONS TITLE=CCMSLIB00013934633 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vardenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934633 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934633 SCANS=852 40.0914 614.530029 40.247601 615.130005 41.038399 1230.689941 41.788898 591.549988 42.0336 38246.289062 42.035301 753.200012 42.054199 623.73999 42.447899 656.429993 43.0415 2417.399902 43.227402 635.950012 44.049301 19643.269531 44.981998 618.179993 44.983601 585.070007 45.057098 702.219971 45.877899 643.909973 46.4398 723.359985 47.256302 545.150024 47.996399 701.530029 49.507401 597.289978 50.318802 657.320007 50.591499 727.359985 52.9175 15629.05957 52.9184 8266.799805 52.920101 8968.540039 52.9874 618.419983 53.4245 606.549988 54.7197 679.840027 56.046799 1301.150024 56.049198 85417.648438 56.664101 655.820007 56.925598 750.690002 56.9846 560.940002 58.064899 1182558.625 58.231998 739.940002 58.661999 726.940002 58.7215 643.799988 59.0681 1436.0 59.240501 603.429993 59.334499 864.890015 59.729599 617.919983 59.990799 666.150024 60.0993 710.820007 61.121201 608.669983 61.514999 636.059998 62.977299 632.809998 63.477001 685.150024 63.548199 809.419983 64.034798 565.140015 64.189598 685.559998 64.739899 619.27002 64.9114 649.01001 65.667702 610.73999 66.196297 752.679993 66.850899 644.109985 67.073898 750.22998 67.547302 706.950012 68.458 643.299988 69.044502 12188.049805 70.061501 2400.620117 70.064796 89221.679688 72.080498 1567.859985 72.5979 724.190002 72.799004 641.039978 73.0597 721.77002 73.299896 660.630005 79.764503 601.72998 80.048897 748.840027 80.703201 660.630005 80.966003 617.48999 82.562302 625.390015 82.862396 615.119995 84.067902 8612.570312 84.716698 582.340027 86.406998 694.320007 87.0756 730.299988 88.248299 683.25 89.140404 683.580017 89.240196 622.179993 91.377197 639.619995 91.420197 577.340027 92.1464 562.320007 92.791496 641.380005 94.883102 652.820007 95.060303 811.47998 96.068001 1662.449951 96.381897 566.719971 96.5914 594.73999 96.849602 700.280029 97.075798 23659.320312 97.145599 737.099976 99.0914 63666.628906 99.098 852.859985 100.099197 19351.310547 101.107101 24109.919922 101.875397 650.200012 104.6847 715.710022 107.060303 805.5 107.481697 714.97998 118.980003 658.609985 119.449203 664.830017 120.043503 753.530029 121.0755 875.880005 122.035004 732.969971 123.688004 670.880005 131.060394 2953.090088 131.410294 682.909973 131.6577 627.789978 133.038895 748.22998 133.077606 726.039978 136.050995 1461.449951 136.217499 659.98999 136.242996 593.570007 137.023804 690.51001 138.836395 766.789978 139.318893 621.690002 139.548798 669.179993 144.273407 629.469971 145.039795 3989.370117 145.210297 668.0 147.274597 723.200012 147.952393 634.419983 151.557205 733.840027 154.060898 15924.740234 154.662704 1819.550049 154.676407 1424.449951 158.071304 5788.490234 159.054901 3120.840088 163.304596 665.169983 163.721603 706.039978 164.081802 1181.189941 166.097397 87871.78125 166.9561 746.469971 169.075607 750.940002 171.078506 1220.030029 176.083206 626.52002 181.192398 634.059998 184.107895 10570.419922 185.081497 1068.670044 186.066193 9625.120117 196.111801 668.219971 196.989304 679.090027 198.089798 1809.819946 199.073807 1643.050049 202.059097 697.880005 203.509995 657.119995 205.260605 635.690002 211.0616 5440.470215 212.068893 9600.709961 213.076904 13221.089844 214.060593 761.109985 214.083801 2357.439941 221.482407 789.169983 225.077301 25858.910156 226.085205 27735.279297 227.0923 11902.379883 227.129303 777.72998 230.014603 773.26001 238.097595 838.090027 239.056 3000.350098 239.091797 2169.189941 240.100494 4974.75 241.071701 1939.050049 243.124893 1526.069946 253.072403 10936.25 253.102707 792.179993 254.080307 27881.009766 255.094299 3923.669922 255.124207 52344.371094 256.095612 4878.120117 270.075989 918.619995 271.122009 1361.290039 274.619202 671.840027 283.11911 33695.941406 284.126801 3675.030029 295.360901 702.119995 296.703491 765.299988 299.028015 789.840027 299.11441 24275.570312 323.025696 742.309998 338.83429 662.169983 348.046204 745.27002 350.660004 797.419983 355.031403 651.559998 360.221893 718.099976 374.152191 763.080017 378.486786 711.169983 400.508606 915.25 413.242615 667.719971 413.438293 729.01001 418.287201 697.780029 418.635498 728.869995 424.771515 726.099976 436.770691 648.809998 486.87439 699.76001 488.518707 668.830017 499.636993 694.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013934634 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Vardenafil_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934634 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934634 SCANS=853 58.062302 981.76001 58.0648 925109.4375 58.068199 18033.330078 58.069698 11856.030273 58.517101 588.859985 59.125099 633.27002 59.468201 589.22998 60.8909 618.909973 61.298901 564.02002 62.220299 558.01001 62.316502 634.289978 63.0924 649.02002 63.631199 564.789978 63.882301 653.72998 64.424103 628.919983 64.446297 583.799988 64.6008 570.919983 64.771301 589.309998 65.437599 621.52002 66.730103 593.210022 66.995201 698.450012 67.532303 633.539978 68.051399 836.429993 69.044403 7644.529785 69.148201 560.419983 69.190399 597.830017 69.732903 582.369995 70.064796 78112.5625 70.202103 670.219971 70.429802 536.039978 70.735497 610.919983 71.060402 545.909973 72.080498 1238.780029 72.3424 719.47998 73.024597 574.469971 74.8563 674.630005 75.519203 757.059998 76.0009 660.419983 77.432503 601.890015 77.538498 631.789978 79.4375 555.77002 79.856796 694.219971 80.307503 551.830017 82.051598 614.909973 82.064102 854.169983 83.418198 578.840027 84.067902 14363.799805 84.437103 634.02002 84.582802 601.119995 88.305702 624.070007 94.1474 593.080017 95.059799 754.25 97.056602 653.25 97.075699 19899.480469 98.083504 4325.549805 99.084801 4798.129883 99.091301 275929.125 99.098503 1114.099976 99.559097 637.179993 100.099098 279639.65625 101.106903 54988.550781 101.338402 716.359985 104.049103 1762.949951 104.490898 551.580017 105.044701 765.169983 106.304001 734.150024 107.648399 653.880005 109.966499 610.02002 112.842003 639.5 117.044899 1475.77002 118.607101 607.73999 120.0439 696.460022 122.023804 668.150024 127.907402 632.75 131.060303 4550.330078 131.570694 611.330017 135.948502 565.919983 136.050095 2996.780029 138.146393 610.150024 139.1763 644.590027 139.837006 660.609985 145.039597 1687.089966 147.659302 973.75 147.669495 26765.480469 147.678802 20139.519531 147.698807 28530.419922 147.708694 17080.189453 152.0289 579.150024 154.061096 12694.799805 154.347305 683.400024 155.059998 3675.5 155.333496 689.320007 155.428207 601.77002 157.0625 1425.189941 158.0466 1421.589966 158.071106 3366.540039 159.054703 1389.900024 163.052795 3628.47998 166.097107 36735.011719 170.071396 2990.310059 170.745102 664.210022 171.078903 3011.050049 172.929993 642.679993 174.902206 564.530029 176.081406 660.099976 183.054504 802.700012 184.108002 805.119995 185.082794 1811.119995 186.065796 4128.490234 189.775101 641.669983 197.082306 4514.959961 197.274796 670.72998 198.089005 913.539978 199.074799 2137.300049 200.081894 818.409973 203.854401 660.340027 204.050201 568.869995 206.544998 651.859985 211.061096 9801.469727 211.461395 664.549988 212.068497 5739.279785 213.076797 7526.189941 214.062393 722.099976 215.089096 580.440002 215.714798 616.0 221.559204 702.059998 221.822205 680.97998 225.076706 36162.230469 225.098404 895.349976 226.085007 19199.339844 227.092407 10538.860352 232.224899 562.890015 239.057297 1790.079956 239.0923 5084.950195 240.100403 3795.610107 241.072403 3775.550049 253.072098 10003.929688 254.080093 23674.609375 254.792496 653.580017 255.090698 3778.820068 255.123901 84517.59375 256.09549 18316.929688 267.087891 1836.569946 267.120911 1559.040039 268.096893 702.219971 269.103607 3474.959961 272.500092 619.349976 278.116089 3498.870117 279.125 658.190002 283.118988 386926.625 284.12561 25500.449219 285.134613 8339.660156 295.340607 719.330017 296.128815 1982.430054 297.134613 12757.370117 299.113892 231670.15625 300.115204 862.450012 301.133087 644.72998 301.611389 612.929993 306.756287 671.900024 310.140991 674.309998 310.846893 746.890015 313.128998 833.369995 313.86969 640.349976 319.503113 608.26001 322.144287 766.849976 325.165894 68931.296875 325.758087 711.960022 326.172089 6029.169922 327.17981 1827.319946 328.949707 680.26001 331.413208 702.710022 337.603912 646.0 339.860809 695.109985 341.162415 818.619995 347.080811 8948.05957 349.098694 759.849976 368.355286 638.789978 372.502899 649.159973 391.14389 5073.379883 400.191315 672.390015 402.229889 702.200012 420.247009 801.26001 427.502594 752.140015 442.241302 720.070007 460.677612 605.869995 477.979706 789.190002 489.228088 102296.65625 490.390808 709.869995 END IONS BEGIN IONS TITLE=CCMSLIB00013934635 PEPMASS=505.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiohomosildenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33) INCHIAUX=BGPSRMUUQQTZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934635 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934635 SCANS=854 52.917801 20248.980469 52.919201 14489.0 52.9202 2509.290039 58.064899 1369.719971 99.091202 6386.680176 113.106903 14262.580078 114.114799 3020.449951 154.662598 3693.5 154.677994 3323.48999 505.20459 415157.03125 506.207886 10852.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013934636 PEPMASS=505.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiohomosildenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33) INCHIAUX=BGPSRMUUQQTZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934636 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934636 SCANS=855 52.9175 3467.149902 52.9189 2480.600098 56.049198 5599.430176 57.056999 8129.52002 58.0648 74433.921875 70.064796 11031.950195 71.072601 31459.5 72.080399 49672.898438 84.080399 9347.179688 85.0756 6378.370117 96.080498 1709.48999 98.083397 1345.51001 99.084801 1603.040039 99.091301 193891.328125 111.091301 12815.530273 112.099098 12430.040039 113.106903 390976.125 114.1147 73924.539062 115.122704 4304.290039 154.662292 3594.72998 154.677002 2408.929932 177.068893 8757.879883 299.0961 6806.22998 315.091614 1381.410034 327.127289 52110.839844 328.134705 2079.409912 329.1427 6015.930176 355.158905 7028.029785 393.105103 10354.55957 505.204803 165736.046875 506.204193 4839.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013934637 PEPMASS=505.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiohomosildenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33) INCHIAUX=BGPSRMUUQQTZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934637 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934637 SCANS=856 44.049301 8543.509766 52.917301 13543.049805 52.918999 14081.830078 56.049198 41260.359375 57.057098 28910.960938 58.064899 200162.96875 70.064796 71132.726562 71.072601 158315.078125 72.080498 255634.296875 84.080498 55994.460938 85.075798 25685.960938 96.080498 13329.040039 98.083504 11912.719727 99.0914 543274.75 111.0914 24595.910156 112.099297 11885.469727 113.107002 666378.125 114.114899 57450.128906 115.122704 10111.599609 298.088593 17413.570312 299.096405 122478.570312 315.091095 14156.660156 327.127686 121087.671875 328.133789 8676.429688 355.159393 14442.919922 393.105286 12643.719727 505.2052 16069.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013934638 PEPMASS=505.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiohomosildenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33) INCHIAUX=BGPSRMUUQQTZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934638 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934638 SCANS=857 42.0336 15350.089844 44.049198 20619.449219 52.917198 10062.219727 52.9184 11329.269531 52.919399 10990.69043 56.049198 80267.773438 57.056999 28620.810547 58.0648 175044.84375 70.064796 117992.75 71.072601 203448.203125 72.080399 381649.8125 84.067902 7667.109863 84.080399 88116.789062 85.075699 17241.859375 96.080399 11841.900391 98.083504 20196.890625 99.091301 533947.25 111.091301 16855.599609 113.107002 330013.03125 114.114899 10240.669922 115.122704 6312.75 270.057098 14969.30957 271.101196 34986.648438 297.080688 6011.27002 298.088409 26597.980469 299.096313 199902.328125 300.1008 6497.810059 315.091492 20604.449219 326.119598 7059.180176 327.127411 27650.880859 328.134705 10646.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013934639 PEPMASS=505.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiohomosildenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33) INCHIAUX=BGPSRMUUQQTZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934639 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934639 SCANS=858 42.0336 25896.859375 44.049301 32458.789062 52.917599 19095.179688 52.919498 12136.230469 56.049198 108062.40625 57.057098 23524.960938 58.064899 130543.453125 70.064796 136520.515625 71.072601 176926.875 72.080498 415483.09375 84.068001 8676.419922 84.080498 92218.09375 85.075798 9206.969727 96.080399 7833.649902 98.083504 21613.189453 99.0914 438401.875 111.0914 8715.0 113.107002 137372.25 228.046402 18475.099609 241.054199 8069.259766 242.061996 14593.820312 256.077789 10263.80957 265.10849 10184.900391 267.123993 7680.379883 269.0495 13253.919922 270.05719 31135.240234 271.10141 41082.441406 297.080811 13629.910156 298.088501 9788.969727 299.096405 107655.90625 300.103485 7934.620117 315.091309 16003.0 328.135406 7391.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013934640 PEPMASS=505.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiohomosildenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33) INCHIAUX=BGPSRMUUQQTZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934640 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934640 SCANS=859 42.033699 35688.570312 44.049301 42174.488281 52.917301 11813.379883 52.918598 10700.540039 52.919701 11993.049805 56.049198 129379.0 57.057098 17986.449219 58.064899 99829.820312 70.064903 134407.3125 71.072701 138417.875 72.080498 401813.5625 83.060204 5678.810059 84.068001 9938.950195 84.080498 79138.648438 98.083603 21634.349609 99.0914 347503.0 113.107101 59947.558594 122.989799 6444.399902 150.984802 8838.280273 175.032593 5535.529785 182.074402 9991.05957 189.011505 7151.47998 202.043396 7885.52002 227.038498 15285.280273 228.046707 28588.009766 229.054398 7249.430176 237.077103 12473.459961 241.054306 21301.730469 242.062302 22245.380859 255.0336 9315.410156 256.077911 8941.280273 265.108795 10431.669922 267.12439 5488.140137 269.0495 25348.349609 270.057404 25563.449219 271.101593 21043.919922 297.080688 12124.419922 299.09671 29220.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013934641 PEPMASS=505.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thiohomosildenafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33) INCHIAUX=BGPSRMUUQQTZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934641 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934641 SCANS=860 70.064697 114127.546875 71.072502 131295.734375 72.080498 359133.28125 84.080399 75198.601562 85.075798 15073.320312 98.083504 21462.009766 99.091202 503751.625 111.091301 15434.570312 113.106903 348622.53125 114.114899 24107.099609 147.672195 20018.769531 147.678894 16716.039062 147.699005 28428.119141 147.709106 14980.820312 227.037994 26892.279297 228.046402 24194.980469 237.076904 14913.75 241.053894 34223.078125 242.061996 20315.869141 269.049194 37339.429688 270.056885 39829.890625 271.101105 55383.21875 297.080292 23737.060547 298.088287 44128.269531 299.0961 347376.125 300.102386 17797.970703 315.091187 58358.921875 326.119598 22633.410156 327.127411 212363.5 328.134796 33069.609375 329.142914 14779.169922 343.122406 16868.339844 355.159088 34830.46875 393.105194 45507.078125 505.205109 199561.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013934642 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenpromethamine; N,beta-Dimethylphenethylamine_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(C)C1=CC=CC=C1 INCHI=InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 INCHIAUX=AUFSOOYCQYDGES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934642 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934642 SCANS=861 44.049301 7004.029785 51.022999 910.280029 52.917599 3504.22998 52.918301 6279.950195 52.919201 6614.689941 55.054001 838.700012 55.9342 2395.209961 63.022598 535.52002 65.038498 2033.430054 70.064903 2139.649902 88.0755 8230.320312 89.038597 1489.099976 90.046303 1663.439941 90.8395 1871.680054 90.947502 8364.519531 91.053902 4536611.0 91.269096 1367.98999 91.955498 893.450012 92.057404 2321.620117 105.033302 3777.52002 105.069702 13169.69043 108.958298 497.809998 114.091301 1508.319946 119.085297 1115777.125 119.093803 2686.98999 119.100098 493.779999 132.1017 28410.230469 133.100998 65695.78125 150.054794 30214.0 150.077103 7443.279785 150.091095 514.059998 150.112701 43108.179688 150.127594 284602.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013934643 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenpromethamine; N,beta-Dimethylphenethylamine_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(C)C1=CC=CC=C1 INCHI=InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 INCHIAUX=AUFSOOYCQYDGES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934643 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934643 SCANS=862 41.038502 4042.77002 44.049301 12761.040039 52.9175 4040.22998 52.918701 4156.629883 55.054001 4502.22998 55.9342 12747.339844 65.038399 12278.129883 70.064903 18103.5 79.054001 2138.22998 88.0755 12259.759766 90.839104 4990.259766 90.947601 2347.02002 91.054001 5645735.0 91.269897 4558.72998 92.057503 3846.669922 105.069603 16562.330078 119.085403 125632.320312 132.1017 8353.719727 133.100998 4778.859863 150.054794 9952.080078 150.127594 3899.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013934644 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenpromethamine; N,beta-Dimethylphenethylamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(C)C1=CC=CC=C1 INCHI=InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 INCHIAUX=AUFSOOYCQYDGES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934644 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934644 SCANS=863 41.038399 45053.328125 44.049301 7826.72998 50.0149 72182.179688 51.022701 124167.25 52.030602 2010.280029 52.9174 4697.259766 52.918598 3610.899902 52.919601 4357.069824 55.017601 11917.650391 55.9342 13445.860352 61.007 4829.919922 62.0149 32705.009766 63.022701 79294.21875 65.0383 691996.375 74.0149 2708.209961 77.0383 9710.679688 78.046204 5508.569824 79.0541 4601.680176 89.038498 3756.820068 91.054001 1733499.25 95.048897 35274.511719 103.053902 4253.490234 105.044502 4233.060059 147.663895 3573.600098 147.671494 12278.459961 147.679703 7850.379883 147.695099 7683.930176 147.702606 11886.94043 147.711594 4806.779785 END IONS BEGIN IONS TITLE=CCMSLIB00013934645 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenpromethamine; N,beta-Dimethylphenethylamine_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(C)C1=CC=CC=C1 INCHI=InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 INCHIAUX=AUFSOOYCQYDGES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934645 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934645 SCANS=864 41.038399 14532.589844 42.033798 679.539978 44.049301 15423.280273 45.033401 2866.189941 51.022999 1723.5 52.9175 4005.120117 52.918598 9602.280273 52.919701 2775.73999 55.0541 5051.819824 55.9342 16465.0 63.0228 958.030029 65.035202 1401.47998 65.038399 81300.960938 70.064903 13128.450195 72.936798 812.27002 77.0383 868.140015 79.0541 8637.730469 81.033096 1522.540039 89.038597 2204.600098 90.046501 1056.819946 90.8395 5147.009766 91.054001 5570208.0 91.269302 3718.72998 91.271103 863.289978 92.057404 5307.649902 95.048798 7780.259766 103.053902 1168.199951 105.069603 14045.009766 119.085403 8392.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013934646 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenpromethamine; N,beta-Dimethylphenethylamine_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(C)C1=CC=CC=C1 INCHI=InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 INCHIAUX=AUFSOOYCQYDGES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934646 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934646 SCANS=865 41.038399 25208.640625 44.049301 14160.389648 45.033298 2999.47998 51.0229 4135.549805 52.917301 1616.150024 52.918301 6492.27002 52.919102 3383.560059 55.054001 2859.399902 55.9342 14813.419922 63.022701 8981.610352 65.034897 1726.719971 65.0383 398260.3125 70.064903 2185.610107 77.038399 4112.399902 79.054001 12763.860352 89.038498 2627.27002 90.839996 2721.909912 91.054001 4904721.5 91.268997 3035.01001 92.057503 3279.810059 95.048897 20375.669922 103.054001 4841.859863 105.069702 7492.890137 147.664398 1492.060059 147.672104 6287.379883 147.679794 3377.649902 147.695007 4104.330078 147.702698 5827.200195 147.710907 1714.810059 END IONS BEGIN IONS TITLE=CCMSLIB00013934647 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenpromethamine; N,beta-Dimethylphenethylamine_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(C)C1=CC=CC=C1 INCHI=InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 INCHIAUX=AUFSOOYCQYDGES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934647 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934647 SCANS=866 41.038399 46686.640625 44.049301 14392.429688 51.0228 24964.289062 52.9174 3930.219971 52.918301 5175.299805 52.9193 7122.959961 55.9342 13421.160156 63.022701 37682.53125 65.0383 1015483.1875 77.0383 10819.839844 78.046204 3601.929932 79.054001 13207.049805 89.038399 3232.179932 91.054001 3627204.25 91.269897 2429.23999 95.048798 38794.671875 103.053902 8591.589844 105.044502 3187.949951 105.069702 3083.780029 END IONS BEGIN IONS TITLE=CCMSLIB00013934648 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenpromethamine; N,beta-Dimethylphenethylamine_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(C)C1=CC=CC=C1 INCHI=InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 INCHIAUX=AUFSOOYCQYDGES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934648 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934648 SCANS=867 41.038399 74653.296875 44.049301 11142.019531 50.014999 5274.5 51.022701 65129.308594 52.917301 4334.75 52.918201 5931.259766 52.919201 6598.640137 55.0177 2050.540039 55.9342 14788.05957 62.0149 2621.419922 63.022701 83267.46875 65.0383 1422139.75 77.0383 20065.259766 78.046204 11145.69043 79.0541 9016.849609 89.038498 5018.75 91.054001 2018391.0 95.048897 50794.589844 103.054001 10810.919922 105.044601 6213.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013934649 PEPMASS=453.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noracetildenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCN(C)CC1 INCHI=InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32) INCHIAUX=BEAXWKCHSPVXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934649 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934649 SCANS=868 52.9174 10831.530273 52.9188 14557.540039 52.919899 5586.540039 57.069698 11009.519531 71.085297 9789.780273 83.085197 915.880005 85.100998 7331.029785 89.059502 11372.0 95.085297 2659.72998 97.100998 4108.259766 109.1008 1211.920044 111.1166 2186.879883 112.0755 547.830017 133.0858 2483.959961 145.121994 2096.47998 154.661804 2929.419922 154.677002 1640.660034 163.132996 1794.349976 239.149796 680.77002 302.277313 1056.099976 318.198212 607.48999 453.260712 4322.060059 453.360809 4039.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013934650 PEPMASS=453.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noracetildenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCN(C)CC1 INCHI=InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32) INCHIAUX=BEAXWKCHSPVXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934650 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934650 SCANS=869 43.0541 973.01001 45.033298 6792.009766 52.916801 1031.189941 52.917702 2834.110107 52.919601 3013.899902 57.069599 26015.439453 67.0541 1408.390015 69.069702 3885.209961 71.085297 21300.050781 72.0886 447.410004 81.069702 1539.030029 83.085297 2754.76001 85.100899 16260.099609 87.043602 380.23999 89.059402 25743.220703 95.085297 18016.140625 97.075897 1394.400024 97.101097 3360.169922 103.038696 534.309998 109.100998 4993.620117 111.116402 1525.119995 112.075401 853.309998 113.107002 1258.849976 123.116501 1168.329956 133.085907 2211.540039 145.121704 336.339996 154.662796 1912.199951 154.677094 2382.959961 155.070099 1659.540039 163.132294 1869.72998 269.858002 313.670013 432.730286 396.630005 453.261597 1965.199951 453.38269 349.809998 END IONS BEGIN IONS TITLE=CCMSLIB00013934651 PEPMASS=453.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noracetildenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCN(C)CC1 INCHI=InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32) INCHIAUX=BEAXWKCHSPVXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934651 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934651 SCANS=870 43.0541 1032.630005 45.033298 13002.669922 52.917301 10598.830078 52.919102 21574.169922 52.920101 1370.109985 55.054001 1059.640015 57.069599 32793.5 59.048901 683.030029 67.054001 4334.319824 69.069603 7494.430176 70.064903 2622.399902 71.085297 19961.949219 81.069801 3087.540039 83.085297 3925.870117 85.100998 11765.820312 89.059402 21047.669922 95.085297 19197.310547 97.075798 5403.629883 97.100998 1820.349976 98.083504 1235.930054 103.038902 427.670013 109.100899 5613.02002 112.0755 343.75 113.107101 4794.779785 123.1166 913.039978 154.662598 2835.469971 154.677307 2226.590088 155.070297 3270.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013934652 PEPMASS=453.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noracetildenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCN(C)CC1 INCHI=InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32) INCHIAUX=BEAXWKCHSPVXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934652 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934652 SCANS=871 41.038399 1154.949951 43.0541 2080.179932 45.033298 16786.220703 52.917801 19960.5 52.919498 12505.55957 52.920502 513.580017 55.0541 5462.959961 57.069599 31573.570312 57.072601 296.570007 58.064899 751.849976 58.073002 367.970001 59.049 609.01001 67.054001 9682.030273 69.069603 8179.560059 70.064796 3970.199951 71.085297 14214.419922 81.069702 5225.47998 83.085297 2445.219971 85.100899 2953.550049 89.059502 11141.370117 95.085297 14577.549805 97.075798 2728.030029 97.100899 597.940002 98.083702 1422.209961 100.112503 433.790009 103.038803 332.920013 109.100998 2273.419922 111.043602 408.459991 113.1073 1945.160034 154.662598 3106.77002 154.677002 1899.560059 155.070099 1438.630005 297.134705 305.76001 399.373688 300.23999 END IONS BEGIN IONS TITLE=CCMSLIB00013934653 PEPMASS=453.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noracetildenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCN(C)CC1 INCHI=InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32) INCHIAUX=BEAXWKCHSPVXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934653 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934653 SCANS=872 41.038399 4710.189941 43.017601 464.369995 43.054001 2325.76001 45.033298 18097.869141 52.917702 17408.560547 52.919498 13644.530273 52.9207 421.079987 55.054001 10004.269531 57.069599 28768.189453 58.064899 596.190002 67.054001 11706.839844 69.069702 8488.69043 70.064903 4114.060059 71.085297 7094.740234 81.069603 4635.77002 83.085297 842.440002 89.059502 2227.27002 95.085297 11360.19043 97.075897 786.299988 98.083702 1096.0 109.100899 474.309998 154.662704 3244.429932 154.677307 2863.620117 166.097595 446.850006 END IONS BEGIN IONS TITLE=CCMSLIB00013934654 PEPMASS=453.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noracetildenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCN(C)CC1 INCHI=InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32) INCHIAUX=BEAXWKCHSPVXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934654 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934654 SCANS=873 41.038399 6651.919922 43.0541 4529.140137 45.033298 17853.699219 52.917099 9178.759766 52.918301 9772.05957 52.919498 13811.429688 55.054001 14006.719727 57.069599 24886.130859 58.073101 307.48999 67.054001 13226.389648 69.069702 5511.109863 70.064903 3003.070068 71.085297 1511.310059 81.069603 4260.169922 95.085197 5262.47998 97.075798 555.72998 98.083504 411.970001 154.661896 1859.23999 154.676895 2637.280029 166.096893 437.329987 END IONS BEGIN IONS TITLE=CCMSLIB00013934655 PEPMASS=453.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Noracetildenafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCN(C)CC1 INCHI=InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32) INCHIAUX=BEAXWKCHSPVXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934655 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934655 SCANS=874 57.069698 17126.859375 67.054001 9048.889648 69.069702 4787.259766 70.064903 2583.879883 71.085297 6732.350098 81.069603 4947.490234 83.085403 414.179993 85.100998 822.140015 89.059502 6197.220215 95.085297 10104.269531 97.075798 2343.969971 98.083702 846.169983 109.100899 1345.819946 113.107201 1943.069946 147.662003 4390.080078 147.669403 24489.289062 147.672897 522.940002 147.678406 19367.050781 147.696198 19914.589844 147.7034 21029.199219 147.711807 11276.339844 147.740799 694.650024 297.134399 562.960022 453.26059 362.709991 END IONS BEGIN IONS TITLE=CCMSLIB00013934656 PEPMASS=390.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tadalafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(=O)N2[C@H](CC3=C(NC4=C3C=CC=C4)[C@H]2C2=CC=C3OCOC3=C2)C1=O INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934656 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934656 SCANS=875 52.918098 14525.849609 77.0383 14166.929688 79.053902 32935.949219 95.048897 29744.970703 105.033302 18097.560547 130.065002 22125.189453 135.043793 344702.0625 169.075897 146694.109375 191.072906 23789.820312 192.080704 33718.269531 193.088394 19114.970703 204.080704 280886.9375 205.088501 155169.46875 206.096207 42007.019531 216.080704 14913.330078 232.075699 67365.773438 233.083405 22418.259766 262.086395 101775.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013934657 PEPMASS=390.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tadalafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(=O)N2[C@H](CC3=C(NC4=C3C=CC=C4)[C@H]2C2=CC=C3OCOC3=C2)C1=O INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934657 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934657 SCANS=876 40.5061 1012.929993 40.661999 754.369995 40.914101 1087.189941 41.130699 898.969971 41.5695 965.799988 42.627701 836.530029 43.738499 826.830017 43.8848 1072.569946 43.903801 827.969971 44.086399 922.049988 44.1236 897.179993 44.279202 946.25 45.141102 835.419983 46.051201 909.98999 46.6689 873.919983 46.883202 903.719971 47.2416 917.590027 47.2817 979.530029 48.408298 879.599976 49.174301 1007.419983 49.241001 868.330017 51.164101 1029.550049 51.191299 1072.130005 52.916901 6402.459961 52.918301 5759.97998 52.9189 7195.02002 52.919498 10367.759766 52.947102 895.929993 53.530701 829.900024 53.917702 853.01001 56.345699 847.169983 56.571999 802.940002 56.773102 953.349976 58.4669 1010.390015 61.478802 861.049988 63.2099 896.22998 63.391998 891.580017 68.414597 939.159973 70.0998 869.030029 74.042297 952.190002 76.542397 892.97998 77.576202 850.570007 78.764198 886.900024 79.998901 926.909973 80.9254 822.130005 83.018799 865.75 84.016403 1055.420044 89.746498 855.76001 89.908302 1012.190002 90.044998 993.210022 90.610001 858.630005 91.703796 935.820007 92.569504 940.340027 92.971497 855.76001 93.9534 944.789978 94.450302 1034.0 94.914902 1061.400024 103.811996 964.25 104.498703 1019.330017 105.048401 818.570007 105.8507 1019.02002 109.996002 895.190002 110.170898 841.23999 110.686699 977.390015 111.249298 908.150024 113.898804 876.539978 118.728203 865.830017 119.450699 1150.640015 120.156799 917.77002 120.787399 1012.27002 120.865402 835.859985 120.872902 963.969971 122.476799 940.429993 129.065598 10995.259766 129.662796 993.210022 130.064896 26801.349609 133.849701 991.929993 135.043793 883238.875 135.358505 1059.650024 136.047104 1885.599976 138.324707 891.780029 138.725494 872.469971 144.080597 5572.569824 150.671402 957.049988 151.344803 955.820007 154.663696 2670.419922 156.148407 1064.180054 157.817703 1098.530029 169.075897 4014.709961 169.439301 945.210022 171.644608 1109.640015 175.435501 1138.709961 181.334396 905.380005 182.148193 1042.619995 204.134399 1004.640015 208.328598 992.26001 213.468597 1122.319946 215.143997 853.76001 216.134094 914.01001 221.295502 1094.349976 226.825302 1011.429993 228.162994 1005.820007 232.076004 1030.76001 232.512802 975.52002 233.084 2578.469971 235.845901 861.419983 239.297806 887.450012 240.113098 11808.910156 247.071198 7299.959961 248.735901 913.72998 250.086197 140498.34375 251.850296 959.359985 259.071991 1352.410034 262.086395 164436.59375 263.094086 74534.6875 264.101715 23359.339844 268.108307 388974.5 273.087402 7186.879883 280.241699 1013.330017 302.080994 10719.580078 317.28009 1115.420044 318.638397 986.849976 323.736298 1218.339966 328.679596 1035.72998 345.591614 990.440002 381.871399 1005.719971 390.145294 80977.65625 391.089386 964.76001 398.940491 900.619995 END IONS BEGIN IONS TITLE=CCMSLIB00013934658 PEPMASS=390.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tadalafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(=O)N2[C@H](CC3=C(NC4=C3C=CC=C4)[C@H]2C2=CC=C3OCOC3=C2)C1=O INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934658 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934658 SCANS=877 41.444901 961.659973 43.190201 1097.329956 44.083302 954.659973 44.527699 1150.109985 46.031502 996.429993 46.250599 988.48999 46.997398 923.01001 47.6991 1251.829956 51.719601 1023.619995 52.918999 2630.449951 52.924198 1087.170044 54.5392 1014.26001 56.869499 1117.550049 60.109001 1139.939941 60.9925 955.549988 64.956703 1057.699951 66.449501 988.780029 69.330101 1006.190002 70.793503 1004.109985 72.032799 1004.659973 72.5242 1024.550049 73.965302 1122.630005 75.184898 1049.670044 78.153801 952.48999 79.935303 944.390015 81.678398 1100.689941 86.916298 1026.530029 87.574501 1007.880005 87.987 1032.880005 88.623199 954.530029 90.963997 999.080017 91.505798 960.880005 92.555298 1072.099976 97.597298 966.289978 99.054802 1280.280029 99.390404 1074.469971 102.590599 1062.0 104.532097 1020.960022 112.574097 1027.359985 115.110802 992.969971 119.102501 1156.530029 120.255203 1033.780029 127.050201 2744.330078 129.065994 3231.139893 130.064896 33200.269531 130.227203 1010.72998 131.377594 970.530029 135.043793 998384.375 140.938202 1144.849976 144.080093 1141.180054 149.101196 1059.48999 154.663193 3966.620117 154.675705 3040.399902 155.6185 1385.359985 169.075897 50998.109375 172.619598 987.299988 173.750793 1008.320007 174.828598 1167.829956 186.857101 1329.969971 187.984604 1018.960022 197.070801 22003.419922 197.179901 909.280029 200.671295 1054.900024 203.128098 1110.51001 204.079803 1318.099976 205.088394 14777.049805 206.096497 1484.160034 211.738007 1100.560059 218.811798 988.919983 225.065201 1289.800049 232.075806 19667.060547 233.083405 81608.34375 234.092499 2427.419922 236.166 1177.109985 240.113098 75432.976562 243.153 1032.430054 247.072006 2763.360107 249.157303 1188.349976 250.086197 142933.328125 262.086304 190512.4375 262.112213 1512.219971 263.094086 128128.710938 263.14209 1236.390015 264.101715 50986.761719 268.108185 176223.296875 268.134888 2096.48999 274.087311 3577.889893 276.6604 1385.23999 302.081207 24280.439453 312.439087 1071.689941 315.535309 1137.27002 320.746613 1263.199951 331.240509 1146.640015 369.122894 1036.449951 394.222687 1076.859985 END IONS BEGIN IONS TITLE=CCMSLIB00013934659 PEPMASS=390.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tadalafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(=O)N2[C@H](CC3=C(NC4=C3C=CC=C4)[C@H]2C2=CC=C3OCOC3=C2)C1=O INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934659 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934659 SCANS=878 40.0448 1167.73999 43.726398 1201.25 45.341301 1131.280029 46.568298 1216.160034 47.629398 1114.52002 48.190498 1103.560059 48.93 1059.98999 49.902401 1072.560059 51.250401 1139.530029 52.916698 3020.560059 52.917301 4901.290039 52.918301 5918.450195 52.919102 12581.870117 52.919701 2272.709961 53.142601 1140.400024 53.368 1140.180054 54.782101 1083.390015 58.907799 1147.550049 59.040199 1160.560059 61.108799 1266.430054 61.4398 1333.050049 61.5611 1224.02002 63.1548 1101.410034 64.952599 1097.430054 68.020302 1217.709961 72.432297 1280.839966 74.829903 1230.689941 75.216698 1202.099976 75.692497 1100.890015 78.363701 1219.589966 79.054001 2964.100098 79.733498 1379.569946 81.965599 1103.430054 86.812897 1121.790039 93.373299 1012.320007 94.355598 983.369995 95.049004 1349.140015 99.055 9550.209961 100.415001 1058.469971 101.705803 1162.079956 102.9133 1154.119995 105.033897 1241.48999 115.217102 1130.400024 116.069801 1193.530029 116.622803 1060.199951 122.946602 1269.98999 130.064896 33755.570312 135.043793 931873.4375 136.046799 1436.449951 138.560699 1087.52002 148.778702 1179.52002 150.373795 1131.349976 154.064804 4930.27002 154.676804 2655.110107 157.630203 1240.959961 161.369598 1256.119995 163.194107 1207.050049 169.075806 177048.359375 170.059799 9399.610352 174.418594 1358.810059 182.866302 1344.290039 183.091507 7759.439941 184.185593 1137.01001 184.526199 1546.48999 192.081207 9336.379883 197.070801 45425.019531 204.080902 34880.050781 205.088501 104845.953125 206.096207 24963.429688 208.4814 1193.689941 213.181595 1194.030029 220.076202 10023.799805 232.0755 48854.789062 233.083405 144789.234375 234.090897 17421.539062 239.120499 1272.199951 239.938995 1333.709961 240.113098 67957.0 250.086304 101041.398438 252.700302 1183.569946 262.086304 324720.21875 262.116302 2194.620117 262.981506 1403.329956 263.093506 40091.871094 264.101898 44344.449219 268.108002 37305.890625 274.086304 20824.210938 301.232697 1424.300049 302.081512 15597.580078 329.603088 1151.180054 332.924103 1415.290039 334.230286 1549.410034 380.544006 1164.099976 END IONS BEGIN IONS TITLE=CCMSLIB00013934660 PEPMASS=390.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tadalafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(=O)N2[C@H](CC3=C(NC4=C3C=CC=C4)[C@H]2C2=CC=C3OCOC3=C2)C1=O INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934660 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934660 SCANS=879 40.9006 1295.72998 41.5215 1275.890015 42.004902 1110.599976 43.1758 1013.530029 43.222 1083.349976 44.049301 2525.340088 46.2495 1079.910034 47.059799 1064.790039 51.164001 1156.219971 51.886902 1038.72998 52.916801 3754.77002 52.917599 15661.349609 52.9193 3531.469971 52.919998 10331.349609 55.7089 1036.140015 56.403301 1325.790039 56.932899 1124.880005 59.007 1148.709961 60.204899 1164.130005 63.1301 1128.280029 64.213402 1065.550049 65.155403 1174.579956 69.121696 1071.219971 70.348503 1056.420044 77.038399 6801.410156 79.048798 1032.319946 79.054001 24299.210938 87.896896 1111.680054 90.506302 1155.780029 91.528198 1068.319946 92.692001 1136.849976 95.048897 13376.660156 96.233902 1119.560059 99.055199 14912.129883 99.441002 1203.47998 101.018799 1284.459961 101.262901 1224.599976 105.033401 10052.75 108.142998 1096.939941 110.523399 1101.0 112.898499 1289.410034 113.656799 1202.099976 116.667603 1184.939941 117.047401 1454.48999 122.193298 1082.849976 122.253601 1332.329956 126.902603 1195.640015 130.065002 32680.060547 130.150803 1259.819946 135.043793 769080.8125 136.231003 1213.829956 139.884201 1317.369995 140.645493 1179.890015 142.065094 9018.679688 144.081299 2501.929932 145.826004 1142.630005 149.513 1221.150024 154.064804 5833.220215 154.676895 2211.449951 156.172699 1466.51001 169.075806 237048.65625 170.059998 10493.650391 171.090103 1231.630005 178.348495 1407.859985 183.091507 6700.299805 183.332306 1234.670044 185.070999 1640.680054 187.793503 1182.140015 190.410004 1261.839966 191.072693 9706.730469 192.080597 42952.929688 193.088501 14609.5 197.070694 37447.871094 197.184799 1346.319946 200.836807 1165.459961 204.080704 151830.125 205.088394 232867.25 206.0961 58127.121094 209.066406 1178.189941 216.0811 8689.280273 220.075302 22830.960938 232.075607 98826.117188 233.083298 85662.632812 234.091003 20519.089844 240.112793 13156.849609 243.597397 1198.390015 244.0755 1245.069946 250.086197 39817.550781 256.89151 1211.439941 261.467407 1329.869995 262.08609 284454.4375 262.277191 1310.079956 263.092987 6842.209961 264.101898 18626.839844 268.787994 1436.420044 271.205109 1136.829956 271.542114 1260.47998 274.086304 25636.109375 302.404999 1197.390015 320.533905 1271.52002 323.97699 1218.199951 362.156708 1233.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013934661 PEPMASS=390.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tadalafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(=O)N2[C@H](CC3=C(NC4=C3C=CC=C4)[C@H]2C2=CC=C3OCOC3=C2)C1=O INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934661 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934661 SCANS=880 41.133801 1124.920044 41.394798 1139.76001 41.456402 894.780029 42.613098 1144.449951 42.8647 1384.050049 43.347801 1115.119995 43.598 1158.130005 43.611599 1048.579956 44.049301 8263.139648 45.758301 1153.880005 47.399399 1061.209961 47.765202 1178.719971 47.906799 1166.410034 48.4911 1156.98999 48.9911 1070.23999 49.7062 1017.909973 50.377998 1156.040039 50.737499 1091.109985 52.916302 1084.219971 52.917099 3384.280029 52.918201 16578.349609 52.918999 3678.679932 52.919498 4975.899902 53.138199 1393.030029 54.947498 1129.119995 55.602299 1348.76001 56.034401 1104.329956 57.135502 1061.430054 57.557598 1175.319946 58.774601 1141.089966 59.745399 1007.559998 61.203701 1021.859985 62.3186 1112.97998 63.580898 1222.52002 65.815498 1210.150024 68.667397 1202.189941 69.8881 1215.02002 71.851097 1060.310059 72.845596 1127.329956 75.243896 1022.169983 75.684097 1022.809998 77.0382 47859.351562 79.053902 63756.050781 80.237099 1199.160034 81.964203 1225.449951 83.132797 1258.170044 86.236801 1206.319946 89.370499 1098.920044 89.978203 1148.410034 91.0532 1207.839966 95.048698 82348.773438 99.055099 5295.569824 99.317802 1051.810059 100.521103 1135.869995 103.053902 1532.180054 105.033203 53849.960938 105.044403 18594.580078 106.502602 1129.25 106.506203 1029.869995 110.114197 1123.449951 115.053902 42077.519531 121.964699 1317.349976 122.18 1084.51001 122.665001 1340.959961 126.564201 1059.890015 130.064804 28858.650391 131.654999 1331.27002 133.009796 1059.089966 135.0327 2236.830078 135.043793 322597.1875 138.834 1221.060059 141.915207 1254.339966 142.064804 24109.689453 144.080902 1326.920044 144.728104 1200.73999 148.189606 1245.359985 151.531006 1226.430054 151.563599 1275.76001 154.064499 6687.080078 154.661606 1185.359985 162.560394 1259.920044 164.062302 1454.109985 165.069504 14508.540039 167.072906 9422.330078 168.067993 10698.179688 169.075806 179720.296875 170.059906 8839.740234 179.085495 1368.48999 180.080795 6402.069824 180.489899 1162.98999 183.845795 1211.589966 184.840195 1245.640015 185.071106 5776.970215 186.691803 1290.0 189.069702 14688.459961 189.212204 1236.439941 190.067307 1562.349976 191.072906 71167.703125 192.080505 54522.128906 193.088394 31848.880859 197.070206 2548.379883 203.073502 5908.950195 204.080704 755413.9375 205.088303 162013.203125 205.108597 720.22998 206.096207 54400.019531 209.505798 1158.619995 215.071899 2238.219971 216.080994 25972.5 217.088303 11933.990234 220.075302 11656.879883 222.551102 1180.420044 224.805298 1318.23999 232.075699 82874.242188 233.083405 17591.080078 234.091202 9119.120117 244.074997 1302.280029 261.078888 6429.819824 262.086395 62029.101562 263.990387 1251.219971 304.259796 1218.079956 307.523285 1220.300049 393.394287 1226.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013934662 PEPMASS=390.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tadalafil_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(=O)N2[C@H](CC3=C(NC4=C3C=CC=C4)[C@H]2C2=CC=C3OCOC3=C2)C1=O INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934662 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934662 SCANS=881 54.943401 1097.449951 54.953602 1072.25 55.612099 1339.619995 57.1115 1215.920044 57.908901 1182.180054 58.280701 1335.290039 58.5998 1014.090027 59.674702 1147.680054 61.741199 1307.560059 65.967697 1131.98999 67.049202 1081.02002 69.031601 1058.900024 72.393799 1114.939941 77.0383 50833.378906 79.054001 26275.759766 80.507202 1124.540039 83.026497 1514.660034 87.2248 1170.589966 89.601196 1272.319946 95.043701 1157.01001 95.048798 65114.941406 99.055298 9868.400391 101.047798 1199.380005 105.033302 28501.550781 105.044502 12353.389648 105.662201 1417.459961 106.323502 1190.709961 108.058296 1284.52002 108.620102 1223.920044 110.602097 1132.73999 112.958801 1548.26001 115.054001 56019.359375 116.208801 1198.150024 117.225601 1072.609985 119.419998 1059.25 119.683098 1171.329956 121.715698 1095.569946 123.932198 1389.869995 125.607903 1063.25 127.152901 1246.339966 128.048294 1436.589966 130.064804 31892.660156 130.832794 1111.26001 131.613907 1464.780029 135.043793 491484.3125 137.983398 1156.819946 140.048904 1306.51001 142.065002 14626.5 147.657501 1649.199951 147.661407 7262.470215 147.666199 2423.610107 147.671005 21641.060547 147.676605 2895.530029 147.680298 16155.049805 147.693497 12622.740234 147.697495 3013.820068 147.702499 24254.509766 147.708298 2792.120117 147.712708 12777.139648 151.054001 2476.47998 153.721603 1084.030029 154.065201 6678.870117 155.074997 1280.140015 164.062103 1771.810059 164.680298 1137.329956 165.069397 9780.839844 167.072998 12291.070312 167.726807 1180.97998 168.067902 10830.610352 169.062103 1577.130005 169.075897 180313.796875 170.059799 7957.950195 172.104294 1076.300049 176.061905 30738.480469 176.182602 1313.849976 177.070206 11674.650391 178.0784 1885.310059 180.080002 6777.799805 183.091904 3292.310059 185.071304 3279.639893 185.880402 1081.410034 189.069901 13998.610352 190.065002 6009.299805 191.072906 68115.53125 192.080505 51540.378906 193.088501 22697.289062 193.516403 1286.910034 197.070694 21893.910156 198.407898 1150.180054 202.064606 4661.100098 203.072998 78708.429688 204.080704 717857.5625 204.1026 2361.459961 205.088303 198038.515625 205.104797 834.929993 205.110794 1418.939941 205.215698 1264.76001 206.0961 51129.160156 207.402206 1324.589966 208.154495 1126.619995 215.071899 1279.73999 216.080902 16166.360352 217.088394 12910.669922 220.075897 20478.980469 221.146103 1098.689941 232.075699 105945.492188 233.083405 94322.820312 234.091003 19703.179688 237.402603 1225.910034 238.642899 1213.23999 240.113007 26391.439453 244.076706 5105.950195 250.086197 50074.53125 261.07901 5038.720215 262.086304 315865.28125 262.116211 2384.439941 263.093109 16631.929688 264.101898 27674.960938 268.107788 9631.910156 274.0867 24702.189453 288.484802 1332.52002 297.52121 1455.540039 302.080505 9149.05957 310.26651 1245.930054 311.276886 1187.069946 334.700012 1099.050049 380.783691 1380.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934663 PEPMASS=475.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sildenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) INCHIAUX=BNRNXUUZRGQAQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934663 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934663 SCANS=882 52.917301 11692.44043 52.9184 9357.290039 52.919601 13452.150391 58.0648 4101.25 99.091301 13526.75 100.099098 20119.869141 154.663193 1488.579956 154.678604 2056.070068 475.211914 286005.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013934664 PEPMASS=475.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sildenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) INCHIAUX=BNRNXUUZRGQAQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934664 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934664 SCANS=883 44.049301 1886.439941 52.9175 6274.459961 52.919998 4255.109863 56.049301 5100.490234 58.0648 186323.84375 58.068199 1448.829956 70.064697 7026.370117 97.075699 2323.689941 98.083504 6838.009766 99.085197 954.299988 99.091301 259103.578125 100.099098 385573.5 154.677902 1799.589966 163.053207 13401.860352 283.117798 2515.5 311.150513 19146.990234 313.166412 969.0 377.132904 945.159973 475.212311 120865.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013934665 PEPMASS=475.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sildenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) INCHIAUX=BNRNXUUZRGQAQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934665 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934665 SCANS=884 44.049301 9968.769531 52.917198 9589.469727 52.9189 20894.189453 56.049198 26967.820312 58.064899 677953.0 70.064796 32565.390625 97.075699 9176.070312 99.0914 321652.84375 100.099197 431070.625 283.11911 49601.960938 311.150513 36828.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013934666 PEPMASS=475.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sildenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) INCHIAUX=BNRNXUUZRGQAQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934666 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934666 SCANS=885 42.0336 11176.530273 44.049301 11211.849609 52.9175 12182.19043 52.918499 10421.599609 52.9198 9206.410156 56.049198 39034.871094 58.064899 825586.0625 70.064903 49521.648438 72.080704 989.669983 84.068001 7375.120117 97.075798 6330.819824 99.084503 2078.080078 99.0914 159069.296875 99.0989 928.650024 100.099197 146594.515625 101.106903 1119.849976 166.097305 4441.180176 254.080093 5680.410156 255.124405 9486.120117 282.111206 3372.780029 283.119202 89516.59375 284.127411 1274.449951 285.134705 965.659973 299.114197 10023.330078 311.151306 5485.299805 312.157288 2737.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934667 PEPMASS=475.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sildenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) INCHIAUX=BNRNXUUZRGQAQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934667 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934667 SCANS=886 42.0336 16795.039062 44.049301 11738.820312 52.9175 19279.25 52.919399 13708.040039 56.049198 51662.640625 58.064899 814359.0625 70.064903 55841.609375 72.080498 2525.959961 84.068001 7306.02002 97.075798 4635.509766 99.0914 76458.351562 100.099197 38048.269531 154.662201 2765.75 166.097305 12062.769531 227.092606 2606.379883 253.072006 2812.840088 254.079895 18655.599609 255.1241 18351.769531 283.119293 49274.949219 284.125885 3760.050049 299.11441 6402.009766 312.158295 2487.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013934668 PEPMASS=475.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sildenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) INCHIAUX=BNRNXUUZRGQAQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934668 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934668 SCANS=887 42.0336 21012.130859 44.049301 9245.230469 52.917301 6188.97998 52.9184 16437.710938 52.919601 7948.109863 56.049198 55691.039062 58.064899 745652.0625 70.064796 51990.890625 84.067902 7695.740234 97.075798 3913.459961 99.0914 33304.960938 100.099297 8827.799805 154.060898 5875.459961 154.677505 2344.030029 166.097504 13797.349609 186.066696 2182.23999 225.077103 8247.160156 226.0849 5406.810059 227.092697 2754.969971 239.056702 2345.23999 239.092804 2060.540039 253.071899 7915.419922 254.079895 18995.160156 255.1241 10810.400391 283.118896 16612.990234 299.112701 2046.069946 END IONS BEGIN IONS TITLE=CCMSLIB00013934669 PEPMASS=475.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sildenafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1N=C(NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(C)CC1 INCHI=InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) INCHIAUX=BNRNXUUZRGQAQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934669 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934669 SCANS=888 58.0648 649519.0 70.064796 47151.621094 99.091301 158354.703125 100.099098 175340.9375 147.667297 19245.480469 147.677597 22013.640625 147.698807 25936.449219 147.708206 13263.480469 225.076904 15983.900391 254.080093 20805.539062 255.123703 17804.839844 283.11911 127686.429688 299.1138 21481.669922 311.150391 49780.199219 475.212402 51900.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013934670 PEPMASS=330.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paroxetine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC=C2OCOC2=C1 INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934670 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934670 SCANS=889 44.0494 171119.4375 70.065002 159563.59375 123.0439 51561.769531 123.060402 38840.921875 137.075897 28226.609375 151.038895 99874.242188 163.091705 35456.0 175.091705 22543.140625 178.1026 30985.009766 192.118195 810492.25 193.125702 45165.101562 208.113205 31270.570312 313.123291 23965.949219 330.101196 21187.060547 330.149902 3369289.75 331.153107 27822.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013934671 PEPMASS=330.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paroxetine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC=C2OCOC2=C1 INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934671 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934671 SCANS=890 44.0494 611558.5625 56.0494 60109.671875 68.049301 27268.929688 70.065002 1026513.125 82.065002 24261.519531 84.080597 28986.339844 86.059898 29891.619141 97.088501 79543.40625 109.044701 117687.757812 123.0439 143473.234375 123.060303 205788.34375 135.060394 62448.179688 137.076004 49939.011719 138.071304 30861.980469 139.038895 34507.308594 147.060303 25490.630859 150.071198 35459.300781 151.038895 330762.0625 161.076004 58323.398438 163.091705 186593.15625 164.086899 34890.171875 175.091705 27604.439453 176.099503 57569.769531 178.1026 168477.9375 192.118195 1472127.125 193.125702 77707.25 208.113098 23210.220703 330.149811 519853.875 END IONS BEGIN IONS TITLE=CCMSLIB00013934672 PEPMASS=330.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paroxetine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC=C2OCOC2=C1 INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934672 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934672 SCANS=891 44.0494 597199.4375 56.0494 106764.539062 68.049301 58420.460938 70.065002 1667832.75 82.065002 54142.921875 97.088501 54792.871094 109.044701 202228.046875 123.043999 90678.992188 123.060303 280431.5625 135.060394 182912.09375 136.068207 70360.59375 147.060303 54926.058594 150.071198 56967.269531 151.038895 267895.71875 161.076004 115540.039062 163.091705 233209.921875 164.086899 43991.808594 178.1026 137306.265625 192.118195 561591.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013934673 PEPMASS=330.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paroxetine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC=C2OCOC2=C1 INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934673 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934673 SCANS=892 41.038399 76492.789062 42.033699 54160.300781 44.049301 526064.3125 56.049301 109451.976562 68.049202 73074.820312 70.064903 1585638.875 82.064903 63658.089844 93.033203 29604.890625 103.054001 59663.96875 109.028099 42851.601562 109.044601 282525.0 111.0438 35821.5 123.0439 38917.960938 123.060303 251123.0625 135.060303 336988.59375 136.0681 74228.617188 147.060303 65084.199219 148.0681 52214.980469 149.076004 30363.080078 150.071198 45017.730469 151.038895 162908.46875 161.076004 108600.523438 163.091599 136454.1875 164.086899 28061.570312 178.1026 40115.949219 192.118195 138466.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013934674 PEPMASS=330.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paroxetine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC=C2OCOC2=C1 INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934674 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934674 SCANS=893 41.038399 121592.460938 42.0336 76539.726562 44.049301 503159.03125 56.049198 116906.117188 65.0383 33189.101562 68.049202 78597.78125 70.064903 1301412.0 82.064796 66911.523438 93.033203 35008.839844 103.054001 128971.453125 109.028099 48470.121094 109.044601 396697.21875 111.0438 34999.050781 115.054001 69294.578125 123.060204 203294.03125 133.044601 53313.78125 135.060303 454821.625 136.067993 45959.578125 146.052399 51879.550781 147.060196 72215.40625 148.0681 57670.78125 151.038803 89476.273438 161.075897 71427.398438 163.091599 49610.191406 192.118195 38336.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013934675 PEPMASS=330.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paroxetine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC=C2OCOC2=C1 INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934675 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934675 SCANS=894 41.038399 189490.6875 42.0336 100478.539062 44.049301 544129.0 56.049198 119028.648438 65.0383 60931.589844 68.049202 88597.1875 70.064796 1004943.9375 82.064796 65725.039062 93.033203 33750.0 95.048798 35201.910156 103.053902 189750.734375 109.028 39173.171875 109.044601 553701.5625 115.054001 171234.5 121.044601 33208.878906 123.060204 153163.6875 133.044601 115065.851562 135.060303 488669.375 146.052399 91985.65625 147.060303 85730.296875 148.0681 46040.488281 151.038803 38619.609375 161.076004 32323.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013934676 PEPMASS=330.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Paroxetine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC=C2OCOC2=C1 INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 INCHIAUX=AHOUBRCZNHFOSL-YOEHRIQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934676 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934676 SCANS=895 56.049198 97554.71875 65.0383 43481.738281 68.049202 70165.0625 70.064903 1098926.0 82.064796 58691.128906 83.0289 67437.9375 95.048798 41685.910156 103.054001 106695.109375 109.028 33210.488281 109.044601 517946.65625 111.0439 32320.849609 115.054001 175189.515625 123.060204 193465.953125 133.044601 134667.34375 135.060303 343355.6875 136.0681 46078.179688 146.052399 71574.8125 147.060303 74085.179688 148.0681 40662.671875 151.038895 115471.578125 161.076004 72001.851562 163.091599 97792.757812 178.102493 40868.359375 192.118301 143059.515625 END IONS BEGIN IONS TITLE=CCMSLIB00013934677 PEPMASS=235.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lidocaine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)CC(=O)NC1=C(C)C=CC=C1C INCHI=InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) INCHIAUX=NNJVILVZKWQKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934677 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934677 SCANS=896 42.033798 3413.949951 52.917301 6306.439941 52.918598 10372.370117 52.919601 8156.919922 58.064899 20927.669922 85.899696 676.950012 86.091103 801.179993 86.096001 4335783.0 87.099602 3235.840088 235.180405 880666.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013934678 PEPMASS=235.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lidocaine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)CC(=O)NC1=C(C)C=CC=C1C INCHI=InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) INCHIAUX=NNJVILVZKWQKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934678 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934678 SCANS=897 42.033798 5393.140137 52.918301 2508.969971 52.9189 1017.73999 58.062302 964.969971 58.064899 100423.96875 85.898598 1699.469971 86.091003 1422.099976 86.0961 4990428.5 86.294899 1535.449951 87.099701 4925.75 154.677307 500.25 235.180496 23021.720703 END IONS BEGIN IONS TITLE=CCMSLIB00013934679 PEPMASS=235.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lidocaine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)CC(=O)NC1=C(C)C=CC=C1C INCHI=InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) INCHIAUX=NNJVILVZKWQKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934679 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934679 SCANS=898 42.033798 3721.659912 52.917198 2775.840088 52.917999 8040.819824 52.919102 10016.25 52.919899 1916.5 56.049301 572.380005 58.064899 286466.46875 85.898598 2228.320068 86.0961 4404239.0 86.294601 2520.399902 87.099602 2708.669922 134.096497 1045.819946 END IONS BEGIN IONS TITLE=CCMSLIB00013934680 PEPMASS=235.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lidocaine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)CC(=O)NC1=C(C)C=CC=C1C INCHI=InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) INCHIAUX=NNJVILVZKWQKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934680 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934680 SCANS=899 42.033798 2875.330078 52.917 1354.130005 52.9179 9598.589844 52.9188 8433.509766 52.919899 3504.139893 56.049301 2289.379883 58.062099 804.369995 58.064899 527871.5 58.0681 992.22998 85.899399 1284.439941 86.091103 800.530029 86.096199 3241205.25 86.2938 885.960022 87.099701 1401.069946 134.096603 1037.699951 147.674393 333.549988 147.705002 352.380005 154.280396 332.420013 END IONS BEGIN IONS TITLE=CCMSLIB00013934681 PEPMASS=235.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lidocaine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)CC(=O)NC1=C(C)C=CC=C1C INCHI=InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) INCHIAUX=NNJVILVZKWQKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934681 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934681 SCANS=900 42.033699 729.719971 52.9174 6203.919922 52.918301 9831.759766 52.919601 7799.52002 56.049301 4542.560059 58.064899 670389.375 86.091003 873.530029 86.0961 2065971.375 86.293404 425.640015 87.0998 727.049988 105.069801 1103.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934682 PEPMASS=235.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lidocaine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)CC(=O)NC1=C(C)C=CC=C1C INCHI=InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) INCHIAUX=NNJVILVZKWQKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934682 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934682 SCANS=901 42.0336 802.75 52.917999 14083.519531 52.919498 9950.320312 53.013199 456.25 56.049301 5249.609863 58.064899 584104.375 58.069901 915.570007 79.0541 390.160004 86.091797 325.190002 86.0961 1046624.9375 91.053802 364.209991 95.049004 504.140015 105.069801 900.619995 END IONS BEGIN IONS TITLE=CCMSLIB00013934683 PEPMASS=235.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lidocaine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)CC(=O)NC1=C(C)C=CC=C1C INCHI=InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) INCHIAUX=NNJVILVZKWQKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934683 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934683 SCANS=902 50.344501 283.209991 53.013199 1384.180054 56.049301 2762.810059 58.064899 369787.375 58.068199 528.26001 77.0383 486.850006 86.091103 586.25 86.0961 1408968.625 86.102402 296.119995 91.0541 1360.26001 95.048798 1338.780029 105.069901 333.130005 138.060394 291.899994 147.6651 8170.609863 147.671295 17263.630859 147.678802 13417.669922 147.697403 23302.720703 147.706894 17145.509766 147.715393 2430.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013934684 PEPMASS=278.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Amitriptyline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCC=C1C2=CC=CC=C2CCC2=C1C=CC=C2 INCHI=InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934684 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934684 SCANS=903 44.234299 1266.390015 44.765301 965.650024 45.562901 1415.48999 46.8461 973.599976 48.894001 1197.780029 48.9884 1478.51001 52.9174 8296.669922 52.917999 7493.52002 52.918598 6673.240234 52.9193 7065.180176 52.919998 4746.430176 58.064999 67936.75 58.113899 896.580017 58.5965 957.539978 65.763298 1288.859985 69.827003 897.23999 74.484901 1702.72998 81.746696 1047.25 84.075104 1278.680054 84.080597 147842.5625 91.0541 670818.5625 91.754501 998.950012 99.043297 966.849976 105.069801 622777.625 114.775597 951.299988 115.054604 2221.949951 115.994598 1505.810059 117.069801 668597.125 120.690399 999.22998 121.8731 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1720.25 71.5644 1047.75 75.842903 2186.830078 76.263496 596.900024 78.907799 634.119995 80.517303 555.049988 81.232903 1566.27002 82.485703 683.210022 82.802803 2079.159912 82.830704 599.219971 86.405296 1997.930054 88.660004 577.070007 89.359596 2234.389893 91.054199 3365974.25 95.833504 979.320007 97.314697 1234.849976 98.4748 632.48999 99.6474 2494.399902 103.054298 2437.040039 105.069901 3305105.75 105.789803 672.48999 106.946098 1474.829956 108.175003 1566.22998 109.113602 1355.400024 112.403099 2134.810059 112.5765 1254.849976 115.054604 23545.380859 117.069901 3027453.5 117.910202 1110.719971 118.072998 1303.51001 122.753403 1349.890015 126.962303 625.52002 128.772903 777.539978 129.069901 225040.609375 136.832901 660.090027 141.070007 124736.460938 155.085602 1017137.4375 155.099792 3736.149902 165.843094 1990.02002 167.086197 3328.060059 167.770996 1061.449951 171.792496 794.72998 174.503998 707.640015 176.419006 934.650024 176.436203 931.599976 178.077805 228096.03125 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204.1138 1929.829956 205.101303 111597.453125 207.459198 643.369995 210.743805 614.109985 213.744293 604.080017 215.085602 142998.1875 216.093506 77291.210938 216.429596 570.02002 217.101303 587107.625 217.125 1238.72998 218.1091 132903.203125 219.079895 1631.099976 221.995895 520.380005 228.092896 685.940002 229.101105 734.840027 231.116196 5353.569824 247.798401 579.25 254.808899 529.159973 260.231812 547.789978 260.789886 576.669983 267.244812 529.210022 268.498505 585.98999 271.139404 575.359985 END IONS BEGIN IONS TITLE=CCMSLIB00013934697 PEPMASS=264.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nortriptyline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCCC=C1C2=C(CCC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 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230.036697 1246.119995 231.0448 877.599976 231.068207 2323.98999 235.086304 2595.199951 241.052795 31140.650391 242.036606 9013.219727 242.061096 540.280029 243.044296 3228.560059 243.069595 787.859985 245.047607 418729.6875 246.050903 1318.530029 256.052002 2633.219971 258.031586 17094.019531 263.384186 405.079987 269.047699 61046.371094 269.108704 774.72998 270.055298 16535.029297 287.058105 1195161.875 287.090607 1153.839966 287.119293 806.849976 287.146393 1438.359985 288.061188 5660.370117 288.266113 589.849976 END IONS BEGIN IONS TITLE=CCMSLIB00013934699 PEPMASS=287.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demoxepam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]1=C(C2=CC=CC=C2)C2=C(NC(=O)C1)C=CC(Cl)=C2 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DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]1=C(C2=CC=CC=C2)C2=C(NC(=O)C1)C=CC(Cl)=C2 INCHI=InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19) INCHIAUX=GGRWZBVSUZZMKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934700 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934700 SCANS=919 91.0541 40536.78125 95.049004 49563.238281 104.049202 39148.671875 105.033302 240926.578125 123.994698 54411.761719 140.026001 21798.0 167.000595 29313.880859 179.984604 220070.34375 207.067795 44601.699219 210.078705 180632.734375 214.041702 28856.019531 227.049606 48131.460938 228.044998 41276.148438 230.036606 34776.859375 235.086502 30455.859375 241.052597 173375.953125 242.036606 114174.5625 243.044403 46862.128906 245.047699 429317.5625 256.052399 25125.25 269.047485 133013.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013934701 PEPMASS=287.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demoxepam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]1=C(C2=CC=CC=C2)C2=C(NC(=O)C1)C=CC(Cl)=C2 INCHI=InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19) INCHIAUX=GGRWZBVSUZZMKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934701 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934701 SCANS=920 77.038399 30876.689453 91.0541 38847.179688 95.049004 104893.601562 104.049202 62714.878906 105.033401 177521.25 105.0448 19452.839844 123.994797 135984.734375 163.005493 34799.179688 167.000504 65615.9375 179.984604 87667.992188 181.075897 33938.691406 182.083694 22116.849609 207.067795 132422.5625 207.091202 31157.230469 208.0755 21995.759766 210.078598 274566.6875 214.041794 61989.800781 216.0448 63863.421875 227.0495 33965.640625 228.044998 37681.320312 230.036697 32549.650391 234.078796 22427.740234 241.052704 189492.375 242.036697 48413.460938 245.047607 129934.382812 269.047607 105863.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013934702 PEPMASS=287.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demoxepam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]1=C(C2=CC=CC=C2)C2=C(NC(=O)C1)C=CC(Cl)=C2 INCHI=InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19) INCHIAUX=GGRWZBVSUZZMKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934702 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934702 SCANS=921 51.0229 9169.169922 52.917801 12048.030273 52.9193 12990.120117 77.038399 48396.878906 89.038399 11549.509766 91.0541 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230.036697 18290.619141 234.078903 36378.808594 238.041901 13004.910156 240.044998 36485.761719 241.052704 155880.703125 245.047806 17287.960938 269.047699 36530.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013934703 PEPMASS=287.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demoxepam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]1=C(C2=CC=CC=C2)C2=C(NC(=O)C1)C=CC(Cl)=C2 INCHI=InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19) INCHIAUX=GGRWZBVSUZZMKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934703 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934703 SCANS=922 51.0228 23244.5 52.917801 15221.549805 52.919399 10215.179688 65.038399 16151.650391 77.038399 61763.449219 89.038498 27777.949219 91.0541 30823.320312 93.057098 28569.519531 95.049004 188542.65625 98.999496 11854.040039 104.049301 49006.578125 105.033401 47470.398438 105.044601 56194.480469 116.0494 42338.28125 123.994797 151467.34375 129.010101 15628.69043 138.010498 30280.960938 139.005707 20468.169922 139.9897 68297.242188 152.061996 70370.9375 154.065002 12523.820312 163.005707 91610.15625 164.0009 22322.519531 165.069901 28729.419922 166.065094 11547.990234 167.000702 25743.929688 167.072906 42733.101562 168.008606 12145.320312 168.080795 40565.601562 169.064804 14853.410156 178.065094 22693.230469 179.072998 68408.929688 180.058197 17408.25 180.080795 34545.0 181.076096 177959.734375 182.083694 22108.199219 190.065094 24280.720703 191.072906 10154.519531 192.076706 11651.790039 195.067902 28828.019531 203.072998 21013.230469 205.076096 50524.570312 206.083801 24852.529297 207.067902 72691.828125 209.070999 14563.80957 210.078796 46096.910156 213.033997 20115.730469 214.041901 63123.789062 215.037201 42868.738281 216.044998 59892.898438 234.078995 23385.519531 240.044998 40623.019531 241.052795 76846.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013934704 PEPMASS=287.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Demoxepam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]1=C(C2=CC=CC=C2)C2=C(NC(=O)C1)C=CC(Cl)=C2 INCHI=InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19) INCHIAUX=GGRWZBVSUZZMKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934704 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934704 SCANS=923 51.0228 43337.480469 65.038399 13737.299805 72.983803 10388.209961 75.022797 16736.830078 76.017998 14515.040039 77.038399 49219.441406 89.038399 34171.710938 91.0541 23762.509766 93.057098 17834.759766 95.049004 132121.234375 100.017998 27964.529297 104.049202 34952.800781 105.033302 74719.25 105.044601 43546.671875 116.0494 20272.199219 123.994797 94464.71875 129.009995 12236.389648 138.010406 15222.620117 139.005707 12915.540039 139.054199 9188.459961 139.989594 26870.5 147.668304 12667.660156 147.678696 13929.400391 147.698303 21729.320312 147.708206 15395.629883 150.046295 12928.830078 151.054199 13860.820312 152.061996 61352.359375 154.064896 9928.139648 163.005707 41697.28125 163.054199 9611.950195 164.0009 16950.630859 165.069901 16076.620117 166.065201 11893.570312 167.000595 28798.509766 167.072906 28677.869141 168.080704 17716.490234 169.064804 31139.830078 177.057297 21019.650391 178.065094 39979.929688 179.060196 9471.799805 179.073105 33560.070312 179.984695 43049.429688 180.0681 9616.299805 180.080902 17820.169922 181.076004 90615.46875 182.083694 14358.490234 190.065201 17400.060547 195.067902 13057.660156 203.072998 9399.360352 205.076096 35222.378906 206.083893 14891.120117 207.067993 77302.773438 207.091202 14344.169922 208.075607 9745.75 209.070908 10927.379883 210.078705 129269.59375 213.034103 13218.629883 214.041901 49228.789062 215.037003 29286.400391 216.044907 50269.570312 227.049606 17514.050781 228.045105 20366.650391 230.036804 19254.410156 234.078903 19805.580078 235.086594 8650.910156 240.045197 25447.300781 241.052795 123609.210938 242.036896 32243.130859 243.044601 12115.740234 245.047699 96259.273438 256.052612 9814.540039 269.047791 75323.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013934705 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dapsone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 INCHIAUX=MQJKPEGWNLWLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934705 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934705 SCANS=924 52.917 2782.679932 52.917801 6538.839844 52.918701 10664.240234 52.919899 4386.290039 65.038597 7435.879883 92.0494 214015.546875 93.056999 367496.3125 108.044296 389912.75 109.051804 9653.0 110.059799 148758.6875 120.055603 5911.830078 154.677094 756.659973 156.011307 1469619.125 249.069199 737102.0 249.097595 700.080017 END IONS BEGIN IONS TITLE=CCMSLIB00013934706 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dapsone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 INCHIAUX=MQJKPEGWNLWLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934706 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934706 SCANS=925 52.916901 2192.580078 52.917599 2237.550049 52.9184 1458.869995 52.919201 5466.839844 52.9202 861.630005 65.0383 63703.101562 80.049301 6254.379883 92.049202 1104818.0 92.056 859.22998 93.051102 1809.550049 93.057098 554301.1875 93.063797 1083.420044 108.044197 1267400.0 109.052101 2057.030029 110.052498 1444.030029 110.059898 174088.28125 110.068497 1664.359985 120.055603 13050.509766 156.011398 697755.125 168.080994 3085.25 249.069794 23575.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013934707 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dapsone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 INCHIAUX=MQJKPEGWNLWLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934707 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934707 SCANS=926 52.917301 6142.870117 52.918499 7422.299805 52.919399 10270.169922 65.0383 259106.203125 65.042397 1906.170044 66.046204 6527.970215 76.030701 2859.25 80.044701 1305.72998 80.049202 47280.519531 92.049202 1351882.625 93.051102 1155.050049 93.057098 650842.0 93.063698 3461.439941 108.044197 1237437.0 109.052101 2645.370117 110.052299 1318.089966 110.059898 246119.078125 110.068398 3173.02002 120.055397 9370.929688 154.677094 776.919983 156.011307 65289.371094 167.073303 6120.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013934708 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dapsone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 INCHIAUX=MQJKPEGWNLWLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934708 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934708 SCANS=927 65.0383 652947.5625 66.046097 33201.230469 76.030403 16250.80957 80.049202 194461.28125 92.049202 929741.1875 93.056999 641721.6875 108.044197 822207.25 110.059799 165855.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013934709 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dapsone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 INCHIAUX=MQJKPEGWNLWLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934709 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934709 SCANS=928 52.918701 13534.349609 53.038399 17990.650391 65.038399 934453.25 66.046097 85739.703125 76.030403 30609.779297 80.049202 358747.34375 92.049301 454587.6875 93.057098 521762.5 108.044197 419912.9375 110.059898 63832.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013934710 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dapsone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 INCHIAUX=MQJKPEGWNLWLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934710 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934710 SCANS=929 50.0149 5423.629883 52.917801 14573.650391 52.919102 4752.629883 53.038399 45536.691406 65.0383 940246.25 66.0336 9345.429688 66.046204 137800.484375 76.030502 38612.820312 80.049202 416993.90625 92.049202 203499.09375 93.057098 345737.96875 108.044197 162962.875 110.059799 18793.150391 124.021202 6867.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013934711 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dapsone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 INCHI=InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 INCHIAUX=MQJKPEGWNLWLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934711 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934711 SCANS=930 53.0383 43527.070312 65.0383 603971.875 66.046097 79330.96875 76.030403 25112.740234 80.049103 244281.390625 92.049202 542758.0625 93.056999 409674.375 108.044098 490568.1875 110.0597 126077.15625 147.670593 21126.630859 147.679398 17541.230469 147.696198 17250.429688 147.703293 16592.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013934712 PEPMASS=449.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Betamethasone 17-propionate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO INCHI=InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=ITYMTTQVNYAJAA-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934712 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934712 SCANS=931 52.9175 6798.720215 52.9184 9671.660156 52.9188 4800.069824 52.919701 5163.290039 107.085403 10962.969727 109.101402 4240.439941 121.101402 3922.540039 123.080399 20536.019531 125.096298 3463.98999 135.080399 18248.859375 137.0961 5431.529785 147.080399 30081.480469 149.096405 6051.879883 153.091003 29663.470703 154.679092 4698.839844 161.096298 7675.77002 167.106598 20823.470703 171.080399 15616.879883 173.096603 5192.660156 185.096298 24165.369141 187.075699 12981.110352 263.144714 2569.909912 277.159393 10236.179688 279.174988 94103.726562 289.159393 5344.02002 291.174988 13708.839844 301.160095 4366.5 307.167786 3717.340088 319.1698 21280.259766 337.180511 30364.269531 355.191406 33560.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013934713 PEPMASS=449.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Betamethasone 17-propionate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO INCHI=InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=ITYMTTQVNYAJAA-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934713 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934713 SCANS=932 52.916901 4081.72998 52.918098 11477.320312 52.9203 2676.659912 93.07 5900.939941 95.085503 20444.730469 107.085503 29767.339844 109.100998 18526.439453 119.085503 13736.860352 121.064903 14171.330078 121.101196 15263.799805 123.080299 28834.929688 133.101593 9070.30957 135.080399 36230.859375 137.0961 5242.140137 147.080505 68489.5 149.0961 11090.040039 153.091003 18978.179688 154.677399 4947.109863 159.080505 15529.290039 161.096298 12509.889648 167.106705 12050.950195 171.080505 40088.5 173.095993 21407.939453 185.096298 29759.759766 187.075607 22529.070312 223.111603 10913.709961 263.142914 8827.519531 277.159912 8807.290039 278.167297 9567.230469 279.174988 59872.578125 291.175293 7507.290039 END IONS BEGIN IONS TITLE=CCMSLIB00013934714 PEPMASS=449.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Betamethasone 17-propionate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO INCHI=InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=ITYMTTQVNYAJAA-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934714 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934714 SCANS=933 52.918701 10541.389648 52.9193 13596.769531 93.069702 14952.179688 95.085197 26103.519531 105.069603 14882.629883 107.085197 40999.039062 109.100899 23808.140625 119.085297 36228.75 121.064499 35011.640625 121.100899 20922.779297 123.080101 27210.929688 131.085098 7506.890137 133.100693 7718.359863 135.080093 41924.640625 143.085403 10310.120117 147.0802 101223.65625 149.095901 8927.280273 154.662598 5222.02002 159.0802 32591.060547 161.095703 18102.960938 171.080307 48377.308594 173.096207 29345.769531 185.095993 23790.009766 187.074997 18365.679688 197.095398 6524.799805 209.096298 8988.94043 221.096802 9998.599609 223.111099 12048.570312 249.126907 6172.470215 263.142792 13988.269531 279.174896 13850.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013934715 PEPMASS=449.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Betamethasone 17-propionate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO INCHI=InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=ITYMTTQVNYAJAA-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934715 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934715 SCANS=934 43.0177 9764.450195 52.9184 22771.890625 52.919498 5703.330078 55.0541 6485.72998 67.054001 11479.370117 79.054001 5983.649902 81.069702 3666.73999 91.054001 25076.240234 93.069603 18656.259766 95.085297 25355.449219 105.069603 35033.460938 107.085297 40182.511719 109.101097 20222.699219 117.069298 3696.800049 119.085297 42763.160156 121.064499 46834.390625 121.1008 15865.700195 123.080399 17343.539062 128.061707 8450.929688 131.085297 14672.910156 133.100906 9638.400391 135.080093 24018.050781 143.085495 15604.030273 145.065201 15888.530273 145.1008 9111.620117 147.080307 84160.359375 154.662796 3536.060059 158.0728 8735.679688 159.0802 38523.589844 161.095993 9614.570312 171.080399 40834.371094 173.095993 16235.959961 185.095596 12887.129883 197.094696 4568.169922 208.088196 4014.0 209.0961 4707.669922 221.096207 4147.100098 223.110992 8976.929688 235.112106 4066.23999 263.141693 9491.55957 END IONS BEGIN IONS TITLE=CCMSLIB00013934716 PEPMASS=449.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Betamethasone 17-propionate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO INCHI=InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=ITYMTTQVNYAJAA-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934716 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934716 SCANS=935 43.0177 7161.790039 52.9174 3442.629883 52.918598 24535.720703 52.9202 3294.149902 55.053902 3999.530029 67.0541 14947.530273 77.0382 5771.859863 79.054199 18632.689453 91.054001 64378.929688 93.069801 23276.599609 95.049004 9994.419922 95.085403 16253.990234 103.054001 3412.540039 105.069801 47659.070312 107.085503 23176.769531 109.101501 5708.759766 115.054199 13626.730469 117.069702 15416.740234 119.085503 41329.800781 121.064697 46334.578125 123.080597 5470.089844 128.061996 27228.150391 129.070007 12946.80957 131.085602 13810.950195 132.0569 5613.640137 133.101303 4673.129883 135.080505 9546.490234 141.070007 14142.259766 142.077301 9794.990234 143.085602 18156.150391 144.057007 6671.649902 145.065002 14128.110352 145.101898 3748.800049 147.080399 49268.011719 155.085602 6769.899902 158.072601 12872.55957 159.080505 28604.019531 165.069794 4346.879883 171.080399 25723.380859 179.084702 4750.5 185.096695 7791.529785 208.090103 4421.629883 209.0961 3470.48999 221.097 7494.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013934717 PEPMASS=449.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Betamethasone 17-propionate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO INCHI=InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=ITYMTTQVNYAJAA-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934717 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934717 SCANS=936 43.0177 13515.259766 52.917099 16733.650391 52.919701 20465.019531 55.0541 5257.540039 67.053902 18976.529297 77.038399 8637.849609 79.054001 22745.720703 91.053902 88626.648438 93.069603 15196.530273 95.048897 16047.259766 95.085197 12314.05957 103.0541 6570.339844 105.069702 48027.941406 107.048897 10873.929688 107.085503 8488.839844 115.0541 29852.929688 116.061798 7268.060059 117.069603 14606.519531 119.085297 30857.220703 121.064598 35447.800781 128.061996 44090.628906 129.069702 13468.209961 131.085403 8149.569824 132.056702 12511.769531 141.069397 14474.650391 142.077606 7102.720215 143.085495 13306.379883 144.057098 12875.700195 145.064301 16566.009766 147.0802 19914.800781 155.085403 4105.399902 158.0728 12774.790039 159.079498 8762.080078 165.069397 9533.700195 170.072296 4091.370117 171.080307 8486.919922 178.077606 5980.5 179.085205 7551.689941 195.079803 4370.859863 203.085297 4036.98999 END IONS BEGIN IONS TITLE=CCMSLIB00013934718 PEPMASS=449.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Betamethasone 17-propionate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO INCHI=InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=ITYMTTQVNYAJAA-XGQKBEPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934718 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934718 SCANS=937 77.038399 13639.209961 79.0541 14374.679688 91.0541 57077.210938 93.069702 16607.119141 95.048798 8224.110352 95.085297 19163.419922 105.069901 24646.679688 107.085403 23517.310547 109.100899 7244.549805 115.054298 19869.830078 117.069702 8249.209961 119.085403 29308.230469 121.064697 35138.980469 121.101097 12011.360352 123.080597 13256.070312 128.062195 27526.019531 129.069702 6906.140137 131.085403 10869.349609 135.080307 26114.449219 141.069595 9922.80957 143.085403 11417.339844 145.064697 12427.0 145.100906 6572.939941 147.080505 76110.992188 147.665405 15083.610352 147.674606 25577.169922 147.696396 20876.990234 147.705902 23643.130859 158.071793 7078.810059 159.080505 30610.470703 161.0961 9303.599609 165.069794 6295.810059 171.080597 43293.871094 173.095901 14906.540039 185.096298 22761.789062 187.075394 12226.269531 197.095901 8355.94043 209.096298 13458.240234 221.096207 14932.349609 222.103195 6336.720215 223.112305 15494.839844 235.1129 10896.429688 247.112 12838.490234 248.119995 13313.509766 249.128693 12776.330078 261.127106 9105.30957 262.134796 8854.969727 263.143585 27371.990234 264.149994 7746.299805 277.159607 15726.089844 278.166992 15875.709961 279.174805 41703.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013934719 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934719 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934719 SCANS=938 83.048798 44450.761719 97.0644 894257.5 109.0644 475951.28125 123.080002 39566.660156 253.195206 76264.007812 271.205688 81129.53125 289.216309 2220358.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934720 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934720 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934720 SCANS=939 79.054001 41277.371094 81.069702 70944.671875 83.048897 119628.242188 93.069702 62214.179688 95.085403 79340.867188 97.064598 2774762.75 105.069801 39668.609375 107.085403 60729.371094 109.064697 2192647.75 119.085503 38194.488281 121.101097 62195.339844 123.080299 166555.234375 145.101196 55837.980469 147.116806 60322.128906 159.116898 62228.519531 161.132507 49906.21875 171.116898 37802.570312 175.148102 60095.101562 187.148102 49747.480469 213.163895 37998.238281 253.195496 105924.570312 271.205994 70003.796875 289.216705 235374.375 END IONS BEGIN IONS TITLE=CCMSLIB00013934721 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934721 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934721 SCANS=940 43.0177 30899.320312 67.054001 37795.691406 69.069702 31454.029297 79.054001 161212.1875 81.069702 185146.96875 83.049004 109160.171875 91.0541 58553.929688 93.069702 126403.523438 95.085403 113319.023438 97.064598 2792245.5 105.069801 104202.367188 107.085403 100054.382812 109.064697 2671739.0 119.085503 89430.679688 121.064796 32657.470703 121.101097 61469.859375 123.080399 236754.40625 131.085495 46109.25 133.101105 59516.828125 143.085602 27714.929688 145.101105 61131.679688 147.116898 66270.6875 157.101303 35565.769531 159.116806 59208.101562 161.132401 34357.761719 171.116806 25948.5 175.1483 24410.820312 187.148407 28677.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013934722 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934722 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934722 SCANS=941 43.0177 83663.78125 67.054001 93019.148438 69.069702 62270.0 79.054001 407812.875 81.069603 375973.6875 83.048897 93099.203125 91.054001 162348.8125 93.069702 164770.34375 95.085297 122321.84375 97.064598 2140907.0 105.069702 160424.65625 107.085403 78980.390625 109.064598 2075586.5 119.085503 107219.007812 123.080299 216236.625 END IONS BEGIN IONS TITLE=CCMSLIB00013934723 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934723 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934723 SCANS=942 41.038399 66242.84375 43.0177 153357.40625 53.038399 40169.160156 55.017601 70418.296875 55.054001 52305.199219 67.054001 152233.015625 69.069603 86121.171875 77.0383 87443.90625 79.054001 641014.0 81.069603 491884.96875 83.048897 76286.132812 91.054001 278578.28125 93.069702 138290.953125 95.048897 126471.328125 95.085297 98276.757812 97.064598 1340602.875 105.069702 190659.59375 107.085297 45788.609375 109.064598 1188904.25 117.069702 41126.398438 119.085403 73555.0625 123.080299 133185.59375 129.069794 29707.199219 131.085403 42312.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013934724 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934724 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934724 SCANS=943 41.038502 93579.0 43.0177 192143.4375 53.038399 78327.617188 55.0177 96736.351562 55.0541 76250.296875 65.038399 56745.710938 67.0541 167380.296875 69.069702 71540.492188 77.038399 151404.8125 79.0541 694908.625 81.069702 399149.65625 83.049004 49937.5 91.0541 343517.6875 93.069801 90791.390625 94.041199 27361.970703 95.049004 220890.8125 95.085403 55834.089844 97.064697 712672.9375 103.054199 28160.169922 105.044701 33630.261719 105.069801 152226.625 109.064796 519085.28125 115.054199 28386.589844 117.069901 36378.011719 119.085503 39777.960938 123.080399 56306.078125 128.062103 29738.269531 129.069901 34212.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013934725 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Testosterone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=MUMGGOZAMZWBJJ-DYKIIFRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934725 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934725 SCANS=944 67.054001 99088.453125 77.038399 158075.3125 79.0541 419610.21875 81.069702 275787.96875 91.0541 223286.15625 93.069801 94596.210938 95.049004 149840.15625 95.085403 75325.070312 97.064697 1393856.875 105.069801 116603.171875 109.064697 1286343.375 123.080399 125054.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013934726 PEPMASS=433.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetaminotadalafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@H](N1C(=O)CN(NC(C)=O)C2=O)C1=CC2=C(OCO2)C=C1 INCHI=InChI=1S/C23H20N4O5/c1-12(28)25-26-10-20(29)27-17(23(26)30)9-15-14-4-2-3-5-16(14)24-21(15)22(27)13-6-7-18-19(8-13)32-11-31-18/h2-8,17,22,24H,9-11H2,1H3,(H,25,28)/t17-,22-/m1/s1 INCHIAUX=MUILQBHOQBZMPG-VGOFRKELSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934726 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934726 SCANS=945 52.917099 10096.610352 52.918499 5609.25 52.919498 18186.160156 130.064697 6954.790039 135.043594 259157.5 250.086304 32550.869141 262.08609 77759.203125 263.093689 33379.859375 269.103302 33397.539062 302.080811 18738.339844 311.113708 144719.15625 391.140411 18686.730469 433.150787 113041.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013934727 PEPMASS=433.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetaminotadalafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@H](N1C(=O)CN(NC(C)=O)C2=O)C1=CC2=C(OCO2)C=C1 INCHI=InChI=1S/C23H20N4O5/c1-12(28)25-26-10-20(29)27-17(23(26)30)9-15-14-4-2-3-5-16(14)24-21(15)22(27)13-6-7-18-19(8-13)32-11-31-18/h2-8,17,22,24H,9-11H2,1H3,(H,25,28)/t17-,22-/m1/s1 INCHIAUX=MUILQBHOQBZMPG-VGOFRKELSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934727 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934727 SCANS=946 130.064697 15242.530273 135.043594 532335.5625 169.0755 24842.160156 224.081497 15837.790039 233.083206 67349.359375 250.085999 60200.191406 262.086212 146673.375 263.093811 158255.125 264.100891 15404.009766 269.10321 62637.5 302.080994 22804.039062 311.114014 39995.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013934728 PEPMASS=433.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetaminotadalafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@H](N1C(=O)CN(NC(C)=O)C2=O)C1=CC2=C(OCO2)C=C1 INCHI=InChI=1S/C23H20N4O5/c1-12(28)25-26-10-20(29)27-17(23(26)30)9-15-14-4-2-3-5-16(14)24-21(15)22(27)13-6-7-18-19(8-13)32-11-31-18/h2-8,17,22,24H,9-11H2,1H3,(H,25,28)/t17-,22-/m1/s1 INCHIAUX=MUILQBHOQBZMPG-VGOFRKELSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934728 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934728 SCANS=947 52.917301 10856.509766 52.9193 12994.339844 130.064606 9084.879883 135.043594 417450.0 169.075607 55141.910156 197.070602 9139.379883 204.080902 17159.839844 205.088303 81249.9375 224.081696 29459.099609 232.0755 33632.210938 233.083206 131298.9375 234.090103 11960.900391 250.086197 42536.808594 262.086212 265948.6875 263.093506 47976.121094 264.102112 14697.530273 269.10321 13278.120117 274.08609 18183.230469 302.081207 9309.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013934729 PEPMASS=433.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetaminotadalafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@H](N1C(=O)CN(NC(C)=O)C2=O)C1=CC2=C(OCO2)C=C1 INCHI=InChI=1S/C23H20N4O5/c1-12(28)25-26-10-20(29)27-17(23(26)30)9-15-14-4-2-3-5-16(14)24-21(15)22(27)13-6-7-18-19(8-13)32-11-31-18/h2-8,17,22,24H,9-11H2,1H3,(H,25,28)/t17-,22-/m1/s1 INCHIAUX=MUILQBHOQBZMPG-VGOFRKELSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934729 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934729 SCANS=948 52.917099 11307.5 52.918499 11164.490234 52.919498 10593.160156 79.054001 9581.209961 95.049004 4104.950195 130.065308 8966.519531 135.043793 315005.21875 154.662704 4403.279785 169.075806 61595.941406 191.072205 4471.910156 192.080505 15894.80957 193.088303 13847.009766 196.086807 13298.049805 197.070801 4694.859863 204.080597 103048.203125 205.088394 203066.578125 206.095703 32680.359375 216.080902 8149.370117 220.075394 11514.849609 224.081894 13058.780273 232.075607 72093.523438 233.083206 76612.921875 234.090607 18330.140625 244.076004 5035.72998 250.086395 18288.099609 262.086212 241906.234375 263.091187 7101.720215 264.101715 6627.430176 274.086609 17934.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013934730 PEPMASS=433.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetaminotadalafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@H](N1C(=O)CN(NC(C)=O)C2=O)C1=CC2=C(OCO2)C=C1 INCHI=InChI=1S/C23H20N4O5/c1-12(28)25-26-10-20(29)27-17(23(26)30)9-15-14-4-2-3-5-16(14)24-21(15)22(27)13-6-7-18-19(8-13)32-11-31-18/h2-8,17,22,24H,9-11H2,1H3,(H,25,28)/t17-,22-/m1/s1 INCHIAUX=MUILQBHOQBZMPG-VGOFRKELSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934730 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934730 SCANS=949 52.918701 15819.799805 79.053802 18279.759766 95.048599 16124.450195 135.043594 210281.109375 169.075806 58760.511719 191.0728 18444.050781 192.080399 25431.910156 193.088104 23763.160156 204.080597 349495.375 205.088196 208631.0 206.095901 41248.078125 216.080505 19879.759766 232.075699 78618.492188 233.083099 26237.470703 262.086304 129257.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013934731 PEPMASS=433.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetaminotadalafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@H](N1C(=O)CN(NC(C)=O)C2=O)C1=CC2=C(OCO2)C=C1 INCHI=InChI=1S/C23H20N4O5/c1-12(28)25-26-10-20(29)27-17(23(26)30)9-15-14-4-2-3-5-16(14)24-21(15)22(27)13-6-7-18-19(8-13)32-11-31-18/h2-8,17,22,24H,9-11H2,1H3,(H,25,28)/t17-,22-/m1/s1 INCHIAUX=MUILQBHOQBZMPG-VGOFRKELSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934731 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934731 SCANS=950 77.0382 18826.640625 79.053802 22374.630859 95.048698 31155.130859 105.033096 16685.310547 135.043701 114436.601562 169.075806 43762.789062 191.0728 37903.46875 192.080399 29604.140625 193.088394 20888.009766 204.080704 615734.5625 205.087997 125858.570312 206.0961 34052.21875 216.080704 19020.539062 232.075699 53633.53125 262.086395 37146.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013934732 PEPMASS=433.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetaminotadalafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC3=C(NC4=C3C=CC=C4)[C@H](N1C(=O)CN(NC(C)=O)C2=O)C1=CC2=C(OCO2)C=C1 INCHI=InChI=1S/C23H20N4O5/c1-12(28)25-26-10-20(29)27-17(23(26)30)9-15-14-4-2-3-5-16(14)24-21(15)22(27)13-6-7-18-19(8-13)32-11-31-18/h2-8,17,22,24H,9-11H2,1H3,(H,25,28)/t17-,22-/m1/s1 INCHIAUX=MUILQBHOQBZMPG-VGOFRKELSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934732 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934732 SCANS=951 135.0439 268577.34375 169.076004 49652.519531 191.0728 27176.359375 192.080597 24554.390625 203.0728 20874.160156 204.080704 435575.8125 205.088303 145138.875 206.095993 27176.429688 232.075699 71581.53125 233.083405 98009.0625 250.086197 31540.019531 262.086212 296916.6875 263.093414 40979.03125 274.086212 21096.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013934733 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxyphenyl sildenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C INCHI=InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-15-16(8-9-19(17)33-14-6-2)34(31,32)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,30) INCHIAUX=KTHQLYOWYJTHOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934733 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934733 SCANS=952 52.918098 21282.330078 52.919498 9504.730469 99.091103 2294.949951 100.0989 2614.449951 133.085495 7810.540039 154.661804 3596.280029 489.227692 499779.375 490.230408 18741.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013934734 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxyphenyl sildenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C INCHI=InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-15-16(8-9-19(17)33-14-6-2)34(31,32)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,30) INCHIAUX=KTHQLYOWYJTHOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934734 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934734 SCANS=953 42.0336 9375.120117 44.049198 9422.900391 45.033199 8510.19043 52.917599 16169.620117 52.918999 9983.160156 52.920101 6046.700195 56.049099 32048.390625 58.064701 359076.5625 58.068199 15123.400391 58.069698 7482.370117 70.064796 55091.898438 71.072601 15001.219727 72.080498 79992.25 82.065002 7340.910156 84.080498 14365.620117 98.083702 21078.189453 99.091202 104979.648438 100.098999 46855.410156 101.106796 12230.480469 110.059898 6433.399902 111.091599 8824.44043 113.107101 56263.21875 123.091599 17726.009766 151.086594 38604.488281 167.081497 11418.209961 169.097107 695515.3125 170.100494 9588.519531 255.123993 18664.099609 256.095703 6780.169922 283.118988 66450.210938 284.126709 36077.179688 297.134888 9389.860352 299.113892 69720.117188 312.158203 103217.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013934735 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxyphenyl sildenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C INCHI=InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-15-16(8-9-19(17)33-14-6-2)34(31,32)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,30) INCHIAUX=KTHQLYOWYJTHOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934735 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934735 SCANS=954 42.0336 21493.929688 44.049198 10245.44043 45.033199 9517.490234 52.9179 17877.050781 52.919498 13740.360352 55.054001 9131.769531 56.049198 41637.421875 58.0648 328222.71875 58.068199 11155.299805 70.064796 65752.148438 71.072601 10538.660156 72.080399 74069.25 82.064796 16917.759766 84.080498 12926.459961 94.052399 11656.030273 95.060097 11888.419922 97.075699 6298.149902 98.083603 24125.599609 99.091301 53204.53125 100.099098 10463.009766 101.106903 7897.160156 110.059799 28944.289062 113.107101 20407.480469 123.091499 41577.261719 140.057907 9700.0 151.086502 42695.070312 166.097198 18142.859375 167.081497 10991.419922 169.097107 736810.25 170.100403 10485.80957 254.079803 9448.160156 255.1241 21446.460938 283.118988 29613.640625 284.127014 36328.390625 299.114197 39045.808594 312.158508 33751.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013934736 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxyphenyl sildenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C INCHI=InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-15-16(8-9-19(17)33-14-6-2)34(31,32)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,30) INCHIAUX=KTHQLYOWYJTHOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934736 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934736 SCANS=955 42.033501 34984.648438 44.049198 11674.910156 45.033199 9340.509766 52.917801 17954.660156 52.919201 10631.5 55.053902 17713.970703 56.049099 49157.199219 58.0648 294523.9375 58.068199 10340.070312 58.069801 7095.029785 68.012703 10725.820312 68.049103 7584.120117 69.044296 9210.509766 70.064796 64524.578125 72.080399 63570.941406 80.049103 11194.490234 82.064697 26088.189453 84.080399 9688.299805 94.0522 28218.339844 95.059998 23365.220703 97.075699 8987.5 98.083504 18590.710938 99.091301 29723.910156 108.067902 9568.299805 110.0597 60254.789062 123.0914 55363.710938 140.057907 15624.169922 151.086502 36120.460938 166.097107 18382.449219 167.081604 8680.759766 169.097107 610115.6875 170.100296 8306.139648 225.076904 9439.519531 226.0849 7166.450195 254.079895 8076.790039 255.123993 9164.900391 284.127686 13762.320312 299.114594 9873.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013934737 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Propoxyphenyl sildenafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C INCHI=InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-15-16(8-9-19(17)33-14-6-2)34(31,32)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,30) INCHIAUX=KTHQLYOWYJTHOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934737 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934737 SCANS=956 58.0648 255912.28125 70.064796 48432.871094 72.080498 62919.289062 99.091301 125722.53125 100.099098 91281.007812 110.059898 41009.089844 113.107002 44193.140625 123.091499 34464.230469 151.086594 32888.769531 169.097 649924.5 283.118896 104161.09375 284.126587 52238.710938 299.1138 122183.09375 312.15799 153846.625 325.165802 22220.089844 376.107208 26253.650391 489.227386 457438.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013934738 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxyphenyl sildenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C INCHI=InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-15-16(8-9-19(17)33-14-6-2)34(31,32)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,30) INCHIAUX=KTHQLYOWYJTHOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934738 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934738 SCANS=957 40.729698 1075.640015 43.7654 1042.709961 44.049301 2561.320068 45.033298 19757.449219 45.390301 1226.199951 46.009899 1083.640015 48.150299 1056.640015 51.4533 1070.339966 51.589699 1240.180054 52.0728 1090.209961 52.541199 1139.030029 52.916801 7631.410156 52.9175 2702.919922 52.917999 10989.94043 52.9193 9287.700195 52.919998 4790.299805 54.575901 1084.130005 56.049301 6564.600098 57.057098 16426.589844 57.144001 1344.469971 57.575901 1194.839966 58.064899 103437.8125 58.138302 1308.02002 59.668098 1105.880005 61.270802 1124.609985 61.988701 1081.209961 62.237301 1186.869995 64.217201 1152.72998 65.2966 1093.630005 66.591301 1212.51001 70.065002 35122.300781 71.072701 9108.799805 72.080498 199098.234375 72.085098 2037.51001 73.028297 1283.599976 73.551697 1180.209961 80.1623 1062.160034 81.215103 1194.109985 81.373703 1150.219971 82.064903 5717.5 82.436203 1183.030029 83.060204 1233.26001 83.138802 1175.709961 83.2229 1130.130005 84.068802 1461.339966 84.080597 22972.359375 85.075996 1455.319946 86.095001 1441.01001 87.043999 1374.469971 89.059502 14031.519531 92.8955 1327.890015 96.080803 2406.409912 96.590698 1168.430054 97.0755 1333.910034 98.083603 32823.480469 99.0914 80824.59375 99.097702 1129.790039 100.216904 1095.280029 101.406898 1049.380005 102.2528 1241.569946 108.241898 1195.0 108.976097 1174.369995 111.091499 73249.859375 112.099403 24751.099609 112.107002 1237.630005 113.107101 298840.875 113.115402 1022.359985 114.114899 48303.648438 115.122902 42339.898438 117.753197 1088.219971 123.091499 9832.490234 124.099899 1704.949951 128.177002 1121.910034 129.240097 1115.52002 133.085907 1870.859985 135.714005 1241.400024 138.7202 1153.969971 149.070602 1473.849976 151.086502 167979.015625 151.152893 1253.73999 154.661896 3854.139893 154.679199 4155.759766 158.026596 1773.949951 165.230896 1151.609985 167.081406 34921.480469 169.097 2969874.75 170.100403 39338.738281 171.101196 1749.75 189.018997 1101.27002 193.414307 1210.51001 204.546295 1405.849976 217.105698 1063.930054 228.0448 1298.089966 230.128098 1651.619995 234.201294 1152.290039 242.726395 1167.76001 253.299698 1177.599976 256.096802 4220.790039 269.004211 1234.069946 283.119293 53889.460938 284.127014 68934.28125 284.160706 1926.98999 285.133911 17632.910156 294.086914 1330.040039 296.12619 7027.339844 297.134491 21011.050781 298.142914 1251.01001 299.077301 4412.529785 299.114014 225829.375 301.128815 12224.129883 304.580292 1224.339966 311.150909 8212.580078 312.158203 417212.84375 312.189697 1109.469971 313.164612 35740.488281 324.138092 3267.889893 329.160889 33486.671875 330.555908 1358.079956 332.286896 1156.650024 333.661804 1227.52002 339.148712 24898.929688 340.339386 1155.150024 347.081207 1500.550049 349.092712 1281.650024 376.107391 82049.101562 376.159088 1999.359985 377.127411 48543.480469 403.839294 1590.209961 428.61319 1391.300049 484.358185 1290.26001 489.227814 346972.46875 490.230896 16693.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934739 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxyphenyl sildenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCCC)C INCHI=InChI=1S/C23H32N6O4S/c1-5-7-18-20-21(28(4)26-18)23(30)25-22(24-20)17-15-16(8-9-19(17)33-14-6-2)34(31,32)29-12-10-27(3)11-13-29/h8-9,15H,5-7,10-14H2,1-4H3,(H,24,25,30) INCHIAUX=KTHQLYOWYJTHOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934739 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934739 SCANS=958 40.440201 1024.680054 40.645 1196.01001 41.512299 962.289978 41.929901 839.859985 42.329899 979.47998 43.145401 1027.969971 43.6679 847.070007 43.801399 1002.52002 43.8339 960.429993 44.2561 1056.77002 45.0331 10323.769531 45.033401 4600.240234 45.491901 908.27002 45.513901 1193.25 45.921299 1015.469971 46.431499 1011.909973 46.624699 985.530029 48.498501 1308.72998 49.327202 998.919983 50.066101 1043.650024 50.2556 934.549988 50.5355 1080.0 50.984798 1041.75 52.917099 2472.659912 52.917801 2992.860107 52.919899 2154.530029 55.7505 1011.570007 55.987099 982.469971 56.934299 900.099976 58.064899 26759.150391 58.067902 978.450012 58.1642 1010.429993 58.435299 900.119995 58.723801 912.849976 58.988899 976.140015 59.010799 1090.280029 59.922401 886.150024 61.1054 1089.5 61.541302 1031.119995 62.225101 1024.670044 66.045303 941.119995 66.255501 971.159973 68.330597 905.919983 69.251404 960.52002 70.0485 1114.349976 72.080498 20840.119141 73.027901 1140.47998 74.501701 985.02002 78.336502 1015.890015 78.712402 1040.099976 78.746399 984.849976 79.518997 1093.310059 82.886299 986.619995 85.543602 1076.98999 86.118103 946.47998 86.793999 908.909973 87.141403 882.080017 87.724503 1031.76001 88.189499 999.299988 89.059303 26736.599609 92.517799 928.52002 99.0914 16243.759766 99.810501 896.849976 103.828796 1114.699951 108.271202 959.599976 111.091599 5830.27002 112.468399 1016.349976 113.106903 31382.259766 114.114899 24753.710938 115.122902 6075.049805 123.388496 1081.160034 123.726097 1111.540039 132.088196 1043.949951 133.085495 12106.860352 137.348297 1006.969971 138.988998 1006.130005 147.795303 1064.329956 148.949097 1028.790039 149.834305 1089.069946 151.0867 3798.120117 151.244995 1175.410034 154.661804 1155.959961 157.024902 1176.75 165.569305 1118.47998 166.528793 1033.660034 167.022095 1257.660034 169.096893 220524.125 180.5186 1174.920044 196.912506 993.409973 207.097595 1100.579956 214.886307 916.080017 215.7202 955.690002 215.765106 1060.709961 227.786499 1068.77002 228.1604 1188.5 231.350494 1248.73999 237.024597 1145.819946 246.783707 1118.939941 247.342896 1361.97998 253.959702 1060.069946 256.688904 989.640015 262.441101 1205.810059 272.674591 1008.280029 274.362793 1277.98999 283.117889 3119.320068 284.125793 1582.060059 299.113098 15569.759766 302.864288 1176.97998 312.158203 18856.210938 313.163605 3123.540039 314.634308 1127.449951 315.39801 1032.290039 316.640808 1015.090027 329.162292 2442.27002 339.149811 5607.189941 354.385803 1010.369995 375.719513 1120.699951 376.109009 6811.47998 377.129303 2786.139893 377.263794 1329.400024 441.332794 1129.640015 448.040588 1110.060059 467.458099 1061.790039 469.782898 1302.339966 480.923615 1268.829956 485.048615 1204.790039 488.225708 1072.540039 489.2276 1095569.875 490.229889 54583.109375 490.890594 1090.880005 492.027496 1127.069946 492.8255 1361.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013934740 PEPMASS=532.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mirodenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CCO)CC1)C1=NC2=C(N(CC)C=C2CCC)C(=O)N1 INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934740 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934740 SCANS=959 52.916901 8604.349609 52.918201 22830.230469 52.919498 16529.859375 532.258728 997935.6875 533.262085 56397.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013934741 PEPMASS=532.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mirodenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CCO)CC1)C1=NC2=C(N(CC)C=C2CCC)C(=O)N1 INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934741 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934741 SCANS=960 84.067596 10948.269531 97.0755 12593.679688 99.091103 119843.4375 100.0989 14267.740234 111.091003 69181.546875 112.0989 115048.960938 113.106697 45924.238281 129.101593 131302.859375 296.139099 46384.941406 312.134003 28261.019531 338.186005 17112.550781 404.163788 28125.929688 514.247986 42623.039062 532.258789 367621.1875 533.261597 20819.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013934742 PEPMASS=532.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mirodenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CCO)CC1)C1=NC2=C(N(CC)C=C2CCC)C(=O)N1 INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934742 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934742 SCANS=961 56.049198 33619.820312 58.0648 101333.8125 70.064697 54521.199219 84.067802 122647.390625 86.059601 21690.910156 88.075203 46894.539062 97.0756 106477.757812 99.091301 1201337.125 100.075203 30114.75 100.098999 69075.90625 111.091301 149464.796875 112.099098 215390.671875 113.106903 120770.710938 127.086197 44423.21875 129.101807 440365.1875 131.117493 44669.308594 268.144592 25305.130859 296.139404 503715.34375 297.144806 32955.089844 312.134308 254699.046875 338.186401 82853.179688 339.193909 31799.160156 404.164001 47396.769531 532.259094 32870.441406 END IONS BEGIN IONS TITLE=CCMSLIB00013934743 PEPMASS=532.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mirodenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CCO)CC1)C1=NC2=C(N(CC)C=C2CCC)C(=O)N1 INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934743 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934743 SCANS=962 56.049099 95101.40625 58.0648 150507.09375 70.064697 137442.140625 84.067802 172540.15625 86.059601 32647.189453 88.075302 93321.398438 97.0756 87137.578125 99.091301 1488985.5 100.075302 58199.628906 100.099098 28354.740234 111.091301 49896.089844 112.099098 42405.191406 113.106903 46970.929688 129.101898 166912.0 131.117599 32800.578125 268.108887 34290.898438 268.144409 231450.984375 296.139496 501201.09375 297.145813 59873.390625 312.134308 318247.625 339.194397 35775.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934744 PEPMASS=532.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mirodenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CCO)CC1)C1=NC2=C(N(CC)C=C2CCC)C(=O)N1 INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934744 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934744 SCANS=963 44.049198 47706.578125 56.049099 169103.359375 58.0648 141400.625 70.064697 222722.109375 84.067802 162185.03125 86.059601 31020.810547 88.075302 98570.640625 97.0756 50992.238281 99.091301 1083812.625 100.075302 58718.359375 129.101807 43350.589844 179.117493 90729.742188 225.089493 64751.679688 226.097107 43232.03125 239.105103 69597.851562 240.076706 35289.71875 240.112793 51854.671875 267.100006 31455.080078 268.108795 46405.449219 268.144287 306843.75 296.139404 153648.90625 297.146698 80688.609375 312.134308 214619.875 END IONS BEGIN IONS TITLE=CCMSLIB00013934745 PEPMASS=532.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mirodenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CCO)CC1)C1=NC2=C(N(CC)C=C2CCC)C(=O)N1 INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934745 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934745 SCANS=964 42.0336 32159.230469 44.049198 59104.359375 56.049099 221707.265625 58.0648 129284.492188 70.064697 271054.1875 83.059998 33081.941406 84.067802 140811.453125 88.075302 85805.953125 97.0756 33304.371094 99.091301 696705.375 100.075302 46668.691406 121.039299 55234.960938 139.049805 35216.988281 179.117599 121985.320312 210.066101 98687.242188 211.073807 84072.992188 212.081497 41633.808594 224.081696 63391.550781 225.089493 97287.242188 226.097305 57799.96875 238.061203 50916.28125 238.097504 71852.148438 239.105194 85561.109375 240.076706 69893.34375 240.112793 64252.019531 268.108612 36100.589844 268.144501 142843.140625 297.147186 36904.96875 312.134399 68406.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013934746 PEPMASS=532.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mirodenafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CCO)CC1)C1=NC2=C(N(CC)C=C2CCC)C(=O)N1 INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934746 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934746 SCANS=965 70.064697 168843.09375 84.067802 143887.234375 88.075203 75830.046875 97.0756 71691.023438 99.091301 1123888.0 100.075302 47739.738281 111.091301 94738.320312 112.099098 126763.828125 113.106903 68753.859375 121.039299 59470.949219 129.101807 239589.46875 179.117493 63580.960938 210.065903 88037.820312 211.073593 65050.710938 224.081604 60452.859375 225.089493 65911.40625 226.097107 42460.199219 238.061096 47316.300781 238.097198 68794.328125 239.104996 59119.859375 240.076599 52977.398438 240.112595 52455.308594 268.108704 58092.691406 268.144287 307492.46875 296.139404 877269.0 297.145905 120014.492188 312.134186 689077.25 338.186401 122178.859375 339.194092 92573.820312 404.164001 164044.59375 488.232513 56449.121094 514.248413 239588.140625 532.259094 1064819.375 533.26178 73502.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013934747 PEPMASS=521.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxythiohomosildenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34) INCHIAUX=XZVSAQIQEGFWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934747 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934747 SCANS=966 52.9175 17313.109375 52.918499 518.570007 52.919399 17446.990234 99.091301 728.789978 129.101807 622.710022 131.069901 641.26001 154.661606 1503.130005 154.677597 2744.090088 521.200073 84202.757812 522.20282 3932.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013934748 PEPMASS=521.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxythiohomosildenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34) INCHIAUX=XZVSAQIQEGFWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934748 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934748 SCANS=967 52.917301 4547.589844 52.9193 8629.0 58.064701 3034.949951 70.064796 760.179993 84.067703 4260.02002 88.075401 610.630005 97.0755 5795.490234 99.091103 57150.378906 100.098999 8612.469727 111.091301 3502.060059 112.098999 26831.990234 113.106903 15274.299805 127.085899 2141.370117 129.1017 37170.851562 130.109604 986.409973 154.661804 1494.459961 154.678207 2744.929932 193.0634 2945.02002 327.127411 3303.449951 377.129089 450.380005 503.190491 3181.080078 521.200989 36456.25 522.201294 1787.910034 END IONS BEGIN IONS TITLE=CCMSLIB00013934749 PEPMASS=521.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxythiohomosildenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34) INCHIAUX=XZVSAQIQEGFWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934749 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934749 SCANS=968 44.049301 1924.130005 52.9179 20838.869141 52.919498 11230.660156 56.049198 6844.830078 58.0648 21854.630859 70.064796 11116.389648 71.072601 1986.98999 72.080498 4873.759766 74.0597 2172.939941 84.067802 22971.75 84.080399 1690.790039 85.0756 7514.549805 86.059601 2098.48999 88.075302 8447.429688 97.0756 21257.900391 99.091301 281640.0 100.075302 4700.77002 100.099098 17892.699219 111.091301 7772.819824 112.099098 28285.390625 113.106903 40643.449219 127.086197 4177.919922 129.101898 59161.058594 154.662506 2381.060059 154.677597 2687.379883 298.087891 1635.630005 299.096313 16025.269531 315.090698 2218.699951 327.127686 12772.429688 343.122894 1959.400024 521.198486 1925.26001 END IONS BEGIN IONS TITLE=CCMSLIB00013934750 PEPMASS=521.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxythiohomosildenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34) INCHIAUX=XZVSAQIQEGFWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934750 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934750 SCANS=969 42.0336 1966.800049 44.049198 4537.02002 52.917702 12575.0 52.919498 12886.179688 56.049099 18170.949219 58.0648 28463.630859 68.049103 2169.570068 70.064697 27856.109375 72.080399 10136.650391 74.059601 3167.550049 83.059998 1955.52002 84.067802 27155.070312 84.080399 2125.080078 85.0756 4490.839844 86.059601 3218.0 88.075302 13051.549805 97.0756 15339.049805 98.083504 2182.409912 99.091301 293797.1875 100.075302 7671.209961 100.099098 6843.470215 111.091301 4541.009766 112.099098 6042.560059 113.107002 16030.209961 129.101898 20223.689453 147.668304 5248.0 147.678497 5217.22998 147.688004 9654.860352 147.697906 4986.709961 147.707504 4807.629883 154.677902 2220.159912 270.057892 2014.130005 271.101501 4786.640137 298.088409 3068.97998 299.096313 25410.539062 315.091309 3287.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013934751 PEPMASS=521.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxythiohomosildenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34) INCHIAUX=XZVSAQIQEGFWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934751 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934751 SCANS=970 42.0336 5141.740234 44.049198 10241.629883 52.9174 14055.650391 52.918598 3740.810059 52.919601 11939.900391 56.049198 37629.75 58.0648 30338.669922 70.064796 53396.0 72.080498 10872.94043 74.0597 2711.419922 83.059998 4157.870117 84.067802 31182.820312 84.080399 2702.850098 86.0597 2769.889893 88.075302 16701.310547 97.075699 10197.480469 98.083397 2367.469971 99.091301 268671.84375 100.075302 9199.120117 111.091202 2719.469971 113.107002 3037.72998 129.101898 6332.089844 147.666306 2482.969971 147.6763 3158.580078 147.686905 6944.47998 147.697601 3481.580078 147.707703 2863.629883 154.677902 2459.75 228.046097 3792.820068 242.061798 2918.530029 269.049408 2802.070068 270.057312 4888.72998 271.101013 5895.899902 297.080688 2394.840088 299.0961 12553.769531 315.09079 2516.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013934752 PEPMASS=521.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxythiohomosildenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34) INCHIAUX=XZVSAQIQEGFWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934752 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934752 SCANS=971 42.0336 8461.120117 44.049198 13952.019531 52.9174 14252.450195 52.919201 19605.830078 56.049099 57609.011719 58.0648 30024.050781 70.064697 73941.789062 72.080498 9826.480469 83.059998 7046.97998 84.067802 31823.859375 88.075302 17417.179688 97.075699 7173.430176 99.091301 198258.40625 100.075302 7080.700195 227.037903 3512.01001 228.046402 5500.720215 241.053802 5725.740234 242.061905 3671.120117 269.049408 6135.77002 270.056488 2967.149902 271.101105 2847.429932 END IONS BEGIN IONS TITLE=CCMSLIB00013934753 PEPMASS=521.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Hydroxythiohomosildenafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34) INCHIAUX=XZVSAQIQEGFWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934753 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934753 SCANS=972 68.049301 3118.939941 70.064796 49290.910156 72.080498 10415.980469 83.060097 5902.459961 84.067902 38154.679688 84.080299 3705.709961 85.075798 6425.609863 86.0597 3832.639893 88.075401 15684.879883 97.075699 21660.970703 99.0914 353811.4375 100.075401 9303.080078 100.099197 12543.429688 111.091499 6863.620117 112.099197 25721.050781 113.107002 28849.789062 127.086403 3402.76001 129.102005 54481.238281 227.038406 3949.050049 228.046906 4557.919922 241.054306 5891.799805 269.049408 7220.109863 270.056885 5637.549805 271.101105 9485.219727 297.080414 3711.179932 298.088501 7234.700195 299.0961 54647.820312 300.101501 3357.330078 315.091187 10425.650391 327.127502 29552.140625 328.133911 3624.780029 343.122101 13397.169922 371.154205 3436.050049 393.104797 4364.439941 477.174194 3731.52002 503.190613 33116.558594 521.200012 106532.492188 522.202209 6274.430176 END IONS BEGIN IONS TITLE=CCMSLIB00013934754 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminotadalafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NN1CC(=O)N2[C@H](CC3=C(NC4=CC=CC=C34)[C@H]2C2=CC3=C(OCO3)C=C2)C1=O INCHI=InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1 INCHIAUX=VUKJGAVIWMPOOJ-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934754 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934754 SCANS=973 52.917702 16524.419922 52.919399 12436.860352 52.9203 1019.690002 130.064606 1677.280029 135.043594 146809.953125 154.661896 1883.189941 154.6763 720.969971 250.085999 16481.349609 262.085999 26125.470703 263.093903 16812.720703 264.101288 3008.199951 269.10321 43125.578125 269.135406 547.200012 274.081512 1036.26001 337.21521 1188.670044 355.227112 2424.72998 391.138611 139386.96875 391.196198 2833.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013934755 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminotadalafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NN1CC(=O)N2[C@H](CC3=C(NC4=CC=CC=C34)[C@H]2C2=CC3=C(OCO3)C=C2)C1=O INCHI=InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1 INCHIAUX=VUKJGAVIWMPOOJ-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934755 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934755 SCANS=974 52.917599 638.090027 52.919399 1329.560059 130.064606 3698.23999 135.043594 192430.375 136.046295 610.049988 147.116196 639.099976 153.053894 631.119995 154.678101 1178.810059 161.132507 1635.949951 169.0755 9226.410156 197.071106 1121.459961 205.087997 2532.580078 224.081696 2621.199951 232.075302 2835.139893 233.083206 24293.390625 241.107803 3605.409912 250.085999 24247.160156 262.08609 44915.609375 263.093994 44595.859375 264.101593 8311.459961 269.10321 20536.300781 302.080292 1058.839966 337.217102 666.599976 355.246094 607.539978 391.139893 25156.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013934756 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminotadalafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NN1CC(=O)N2[C@H](CC3=C(NC4=CC=CC=C34)[C@H]2C2=CC3=C(OCO3)C=C2)C1=O INCHI=InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1 INCHIAUX=VUKJGAVIWMPOOJ-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934756 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934756 SCANS=975 52.917999 15775.05957 52.919102 8870.69043 52.920101 2797.48999 130.064804 2910.97998 135.043594 140056.5 154.662704 2640.330078 169.075699 25917.240234 197.070496 3451.379883 204.080704 6352.22998 205.088303 30332.289062 206.095901 5673.580078 232.0755 10731.719727 233.083298 36323.488281 234.090607 4363.02002 250.086105 14870.209961 262.086212 76773.929688 263.093506 10263.910156 264.102203 4620.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013934757 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminotadalafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NN1CC(=O)N2[C@H](CC3=C(NC4=CC=CC=C34)[C@H]2C2=CC3=C(OCO3)C=C2)C1=O INCHI=InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1 INCHIAUX=VUKJGAVIWMPOOJ-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934757 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934757 SCANS=976 52.9175 10861.389648 52.9189 14680.669922 52.920101 5199.919922 79.053902 3454.719971 95.048798 2449.050049 130.064896 3179.800049 135.043793 104162.960938 154.663101 2245.540039 169.075806 23764.519531 192.080505 7160.959961 193.088303 4178.430176 204.080597 42131.269531 205.088394 62364.890625 206.0961 11465.80957 220.075897 3799.209961 232.075607 21273.490234 233.083298 17516.929688 234.090897 4230.919922 250.086395 4786.660156 262.086212 65567.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013934758 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminotadalafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NN1CC(=O)N2[C@H](CC3=C(NC4=CC=CC=C34)[C@H]2C2=CC3=C(OCO3)C=C2)C1=O INCHI=InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1 INCHIAUX=VUKJGAVIWMPOOJ-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934758 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934758 SCANS=977 52.917099 7094.029785 52.918201 8175.609863 52.919498 16309.209961 77.0382 3286.540039 79.053802 7870.180176 95.048698 6976.790039 105.033203 4522.970215 135.043701 61746.058594 169.075806 21173.119141 191.072693 7774.529785 192.080597 9141.870117 193.088501 7134.290039 204.080704 124013.640625 205.088394 53417.109375 206.0961 12234.200195 232.075699 20967.300781 233.083298 6280.660156 262.086487 27370.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013934759 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminotadalafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NN1CC(=O)N2[C@H](CC3=C(NC4=CC=CC=C34)[C@H]2C2=CC3=C(OCO3)C=C2)C1=O INCHI=InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1 INCHIAUX=VUKJGAVIWMPOOJ-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934759 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934759 SCANS=978 52.917801 17643.150391 52.919498 12395.169922 77.0382 8918.080078 79.053802 9147.860352 91.053802 2621.469971 95.048698 15292.790039 105.033096 7601.189941 105.044403 3936.629883 105.069504 2181.810059 115.053902 3151.399902 130.064697 2476.350098 135.043701 33699.058594 142.065201 1685.930054 154.6633 1407.25 154.676407 1221.680054 165.069901 2075.310059 167.073395 1501.180054 168.066803 1231.530029 169.075897 13320.299805 180.080307 1202.650024 191.072906 13306.219727 192.080505 8581.070312 193.088196 5706.209961 203.072906 1870.849976 204.080704 202354.65625 205.088104 29629.609375 206.096207 7766.180176 216.080704 3072.48999 232.075897 13566.849609 233.083298 2825.860107 234.090805 999.26001 262.086212 6267.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013934760 PEPMASS=391.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Aminotadalafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NN1CC(=O)N2[C@H](CC3=C(NC4=CC=CC=C34)[C@H]2C2=CC3=C(OCO3)C=C2)C1=O INCHI=InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1 INCHIAUX=VUKJGAVIWMPOOJ-FOIQADDNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934760 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934760 SCANS=979 77.0383 5354.129883 95.048897 7013.350098 135.043793 74559.15625 147.667099 14069.730469 147.675598 17277.949219 147.683502 25851.199219 147.689301 24389.279297 147.693405 4706.879883 147.697296 17384.380859 147.702194 5605.490234 147.707199 14368.769531 147.712997 5350.600098 169.075806 17235.169922 191.072906 8976.709961 192.080795 6977.740234 203.073105 11873.969727 204.080704 134752.40625 205.088303 41781.328125 206.095993 8184.27002 232.075699 18859.400391 233.083298 24491.369141 250.086395 7527.109863 262.086304 72159.296875 263.093414 6821.680176 END IONS BEGIN IONS TITLE=CCMSLIB00013934761 PEPMASS=505.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thioaildenafil; Sulfoaildenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1 INCHI=InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+ INCHIAUX=SCLUKEPFXXPARW-GASCZTMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934761 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934761 SCANS=980 52.916698 447.200012 52.917198 493.51001 52.917599 12703.870117 52.9179 1905.619995 52.9184 1020.109985 52.9188 12875.209961 52.919201 399.029999 52.919601 699.619995 52.919998 6778.709961 55.054001 1327.140015 73.0644 24180.699219 86.040604 367.5 86.665199 373.809998 92.872704 381.73999 99.091202 2917.949951 112.0989 776.030029 113.106796 6796.870117 114.114601 988.25 129.102005 585.359985 137.365005 380.630005 145.121902 6069.160156 154.662399 4221.209961 154.677902 601.359985 275.6138 415.890015 277.154999 490.839996 299.716492 380.350006 327.619812 376.309998 385.212494 429.790009 451.264008 375.839996 487.2117 1773.150024 505.208099 611748.125 506.210907 29854.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013934762 PEPMASS=505.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thioaildenafil; Sulfoaildenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1 INCHI=InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+ INCHIAUX=SCLUKEPFXXPARW-GASCZTMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934762 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934762 SCANS=981 41.0383 6216.549805 42.0336 48243.808594 44.049198 57893.359375 52.917301 9580.30957 52.918598 12222.620117 52.919601 10933.240234 55.053902 8397.759766 56.049099 179272.46875 56.052399 5774.799805 57.056999 16746.259766 58.0648 110003.492188 70.064697 193663.953125 71.072502 94517.039062 72.080399 337559.25 83.059998 13428.19043 84.067802 35157.519531 84.080399 59276.261719 85.0756 5865.240234 88.075302 19747.130859 97.0756 12860.679688 98.083504 19498.119141 99.091301 450895.3125 100.075302 5692.310059 113.106903 31670.039062 122.989502 7245.049805 150.984497 6272.640137 174.024094 7488.430176 182.073807 6598.379883 189.011398 5807.459961 202.042999 7714.47998 227.037994 21463.939453 228.046204 23850.580078 237.076996 12271.459961 241.053894 27099.380859 242.061905 17394.609375 255.033493 9309.919922 265.108398 6115.680176 269.049194 25033.880859 270.056885 15640.269531 271.101196 11871.230469 297.080505 6590.459961 299.096313 11145.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013934763 PEPMASS=505.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thioaildenafil; Sulfoaildenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1 INCHI=InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+ INCHIAUX=SCLUKEPFXXPARW-GASCZTMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934763 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934763 SCANS=982 40.3321 618.380005 42.109299 779.97998 42.224899 687.640015 42.313202 631.299988 42.485001 735.590027 42.767101 705.859985 44.049301 4124.240234 44.6418 660.369995 44.838402 822.530029 45.672001 787.799988 49.455299 817.440002 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99.098602 4496.680176 99.400299 801.890015 100.094803 865.090027 100.315002 830.73999 100.5056 807.609985 101.775299 691.630005 102.094299 688.809998 104.153603 755.710022 110.600601 859.320007 111.091202 34824.789062 112.099098 8792.290039 113.099503 1149.719971 113.106796 1032377.0625 114.114601 45596.621094 115.122498 14697.80957 116.937401 741.530029 124.678802 714.349976 125.175301 617.650024 125.264099 790.700012 125.7967 749.340027 126.797997 769.380005 127.513298 794.559998 130.924301 700.98999 132.297501 729.429993 135.856201 715.0 136.007507 749.75 140.077805 655.950012 141.209396 687.119995 147.205597 814.900024 154.677795 6505.810059 157.994293 675.849976 163.149704 702.080017 165.673798 745.599976 168.157898 787.109985 169.016907 727.140015 169.75 717.909973 170.8806 845.440002 177.067795 1501.130005 179.060501 721.219971 179.434494 747.929993 199.677307 740.640015 199.753799 811.210022 199.783707 929.52002 211.419601 882.950012 217.160294 640.919983 227.671204 704.340027 234.765198 798.619995 246.622894 785.369995 251.731506 710.880005 270.515015 800.190002 275.460297 742.119995 299.095886 26189.070312 300.897705 767.679993 307.222992 676.549988 315.091705 4597.379883 315.975189 750.330017 327.127289 150788.8125 328.132904 5934.410156 329.142914 22938.460938 331.878601 791.659973 344.546814 777.929993 345.138611 2042.079956 348.562988 718.25 370.03421 781.690002 381.502289 827.030029 387.158813 750.440002 391.088898 4468.560059 391.722809 708.780029 393.104797 44058.988281 394.108307 865.090027 397.920502 805.76001 399.307007 728.320007 417.887299 932.869995 433.611603 827.73999 443.36319 737.77002 445.81781 759.26001 446.489105 779.789978 448.149597 3024.850098 456.159607 893.469971 459.970001 971.530029 505.204895 607003.1875 506.207703 31611.259766 509.927185 690.419983 511.783203 806.609985 END IONS BEGIN IONS TITLE=CCMSLIB00013934764 PEPMASS=505.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thioaildenafil; Sulfoaildenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1 INCHI=InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+ INCHIAUX=SCLUKEPFXXPARW-GASCZTMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934764 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934764 SCANS=983 40.2617 885.140015 41.038502 5729.02002 41.2411 715.650024 41.7243 876.119995 42.033699 36054.601562 42.606201 846.429993 43.452202 782.340027 44.049301 35421.648438 44.892502 895.190002 45.158501 1098.420044 47.619701 1031.47998 47.634102 887.799988 50.102901 761.780029 50.919399 790.190002 51.072701 833.789978 52.351002 884.049988 52.809601 891.349976 52.9175 16727.019531 52.918999 8163.790039 52.920101 8734.080078 53.077301 772.590027 53.239601 792.880005 53.330299 697.809998 53.3624 899.309998 53.4053 810.559998 53.990299 902.309998 56.049198 157854.625 56.052299 1472.140015 56.3535 876.530029 56.371101 847.030029 56.7234 1031.150024 57.056999 6973.040039 57.9986 928.969971 58.064899 183945.0625 58.068199 1685.359985 59.421799 1358.199951 61.834999 852.179993 62.404202 900.650024 62.602001 872.25 64.230904 946.969971 64.593002 790.150024 64.862701 838.5 66.408897 817.559998 67.054001 1316.869995 68.857002 792.27002 69.247704 777.169983 70.064796 353692.28125 70.069199 5833.379883 70.086998 801.719971 70.667999 974.390015 70.7966 939.780029 71.060303 6422.109863 71.072601 784864.25 71.077103 8119.009766 71.079597 3769.73999 71.207199 798.679993 72.076599 4775.25 72.080498 120208.257812 73.088303 1258.699951 73.422501 887.090027 73.817497 1037.47998 76.374901 823.880005 78.3965 891.590027 80.210701 787.76001 80.309502 803.619995 82.064903 8890.0 83.0243 927.570007 83.060097 909.559998 83.934097 819.219971 84.080498 201976.890625 84.105698 848.909973 84.528297 1012.039978 85.075401 1006.309998 85.268997 895.840027 85.467003 807.159973 90.723099 825.369995 94.945 882.780029 95.109703 958.599976 95.923103 774.549988 96.080498 63890.238281 96.962601 880.969971 97.593102 894.580017 98.083603 29925.839844 98.0961 25138.150391 98.848503 884.650024 99.0914 2189748.0 99.098602 1901.400024 99.335701 851.52002 100.094902 16976.720703 105.442398 985.369995 106.1717 788.049988 111.083603 913.859985 111.0914 88697.679688 111.921501 786.380005 112.099297 12424.290039 113.107002 2145327.0 113.404602 1093.890015 114.109299 3257.669922 114.1147 28684.660156 115.122704 39896.070312 116.632202 770.929993 118.636803 917.390015 119.6754 897.340027 120.209297 992.799988 122.236702 805.75 123.832703 848.679993 132.924194 879.789978 140.110001 876.159973 148.405106 808.429993 149.559692 852.130005 153.178101 838.169983 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315.126495 1256.880005 316.096985 1102.640015 322.078613 1012.77002 326.121704 3432.649902 326.437714 1114.170044 327.127502 408460.15625 328.133301 39259.160156 329.142914 30621.890625 337.844604 920.159973 343.122192 12528.280273 345.139008 1206.109985 347.061798 5981.120117 357.084686 1978.569946 375.097107 914.919983 393.105194 63499.210938 394.108093 871.01001 414.471985 920.789978 428.213501 984.590027 437.52359 1037.27002 448.147003 6452.919922 449.798798 996.26001 505.204407 41590.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013934765 PEPMASS=505.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thioaildenafil; Sulfoaildenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1 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912.859985 85.574898 635.840027 86.340599 742.210022 87.485497 753.820007 89.042397 702.669983 89.511497 664.190002 90.357597 645.969971 90.827301 674.75 92.3927 699.549988 94.055702 711.409973 96.080299 49910.050781 97.672501 790.849976 98.083397 43722.0 98.095901 8113.720215 98.847 825.590027 99.091202 1672672.75 99.254997 647.710022 99.336899 945.030029 100.094597 12254.30957 100.608002 733.059998 100.802696 761.650024 105.583397 697.799988 106.095398 705.400024 106.544998 728.450012 106.754501 707.190002 107.849098 690.359985 109.944397 772.469971 110.830597 697.090027 111.091202 38601.75 112.099197 2504.810059 112.607399 697.460022 113.106903 720498.9375 114.110397 4741.0 115.044601 654.570007 115.122398 14708.200195 126.315903 810.23999 127.305496 712.059998 129.087799 749.159973 131.024506 679.539978 131.158203 687.080017 133.425705 797.099976 134.007004 761.140015 139.979706 758.52002 140.179504 708.280029 144.262894 777.400024 145.4245 835.409973 148.103195 745.190002 149.0168 2495.949951 150.984497 5482.0 152.027298 959.559998 152.632797 731.090027 153.035904 781.940002 154.662399 2533.570068 154.676697 1515.949951 165.1129 801.059998 171.871597 709.309998 173.023804 761.48999 175.032593 1867.829956 176.424301 753.97998 176.668594 729.159973 177.308701 623.01001 180.059097 1809.469971 182.074203 13168.790039 188.643005 706.51001 189.011002 5735.870117 193.1362 836.559998 202.042801 3507.139893 206.481003 774.76001 209.082993 1399.47998 211.622101 876.690002 227.127106 732.880005 228.046204 21594.310547 229.054306 6676.839844 230.038101 2390.629883 231.057907 707.48999 235.100494 9402.730469 237.076706 4360.220215 239.223801 820.710022 239.480301 809.590027 241.054901 3569.52002 242.061905 19436.359375 243.068893 923.919983 249.3172 781.900024 251.091599 816.419983 253.132004 716.369995 254.074203 6160.709961 255.032501 998.679993 255.076004 686.469971 256.077911 18090.789062 257.050507 5213.810059 265.10849 16061.219727 267.124115 4747.759766 269.049286 17140.820312 269.081909 1287.47998 270.05719 57445.660156 270.092285 11220.669922 271.06781 9227.330078 271.101196 123482.40625 271.132812 1632.030029 272.073486 2466.429932 275.884491 771.390015 283.065613 12159.05957 283.100586 972.380005 284.073303 1019.619995 285.082397 1631.72998 285.116608 12886.860352 285.60379 722.460022 290.633301 837.52002 294.093506 5889.189941 294.14801 757.98999 297.080688 21083.810547 298.088196 78184.0625 299.096191 595483.8125 299.133911 1659.060059 300.101196 29709.0 301.111115 8573.75 309.11911 2120.570068 312.101898 3779.610107 313.112 722.549988 315.091187 67073.78125 326.119385 11769.049805 327.127289 39921.871094 328.135101 38706.449219 329.144104 3088.030029 343.122589 2686.189941 347.062988 8786.889648 347.373199 968.539978 356.096802 733.280029 387.873291 807.090027 393.1073 3473.649902 464.89801 722.549988 483.832001 775.960022 499.61261 746.640015 500.093994 776.309998 END IONS BEGIN IONS TITLE=CCMSLIB00013934766 PEPMASS=505.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thioaildenafil; Sulfoaildenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1 INCHI=InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+ INCHIAUX=SCLUKEPFXXPARW-GASCZTMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934766 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934766 SCANS=985 40.317799 446.5 40.615799 420.269989 40.814098 427.369995 40.881699 395.269989 40.9095 425.200012 41.0383 12603.530273 41.0401 527.090027 41.3731 462.589996 41.427502 415.059998 41.4487 423.279999 42.008099 427.820007 42.033501 69086.109375 42.035599 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490.720001 213.049805 648.539978 213.292801 532.559998 213.633194 477.079987 214.045197 713.409973 216.022903 567.650024 220.641602 516.669983 221.733398 450.140015 223.060898 1378.27002 223.097198 4313.410156 224.067703 1870.880005 224.542892 452.0 225.0354 1958.790039 225.075897 691.130005 226.043304 2312.72998 226.097107 520.700012 226.912994 485.880005 227.038101 17461.490234 227.129105 1038.719971 228.0224 6009.029785 228.046204 45482.058594 228.069702 801.140015 229.031006 2577.929932 229.054092 16645.669922 229.213104 521.570007 230.037994 7039.330078 231.189606 547.900024 235.100693 3733.459961 237.076706 17621.490234 237.113495 3751.969971 237.565308 549.119995 238.083801 3021.0 238.121994 2185.399902 238.214005 467.769989 239.0504 4240.810059 239.129196 604.059998 240.051804 508.019989 241.053894 27141.839844 242.037003 2198.02002 242.061905 39040.109375 243.069199 4401.120117 244.441299 508.130005 247.100601 431.26001 251.093399 1731.189941 251.998306 414.859985 253.067703 1171.099976 254.074005 5295.27002 255.0336 12929.709961 255.069901 5327.080078 256.044586 5186.290039 256.077606 22823.570312 257.049713 9308.280273 257.082611 830.039978 265.108307 22710.980469 266.113586 562.109985 267.123993 9490.44043 269.049194 37801.589844 269.083099 5118.379883 270.025513 1009.469971 270.057007 63779.449219 270.091797 10942.269531 271.067108 8209.129883 271.101105 65808.210938 272.072205 1960.719971 276.543915 490.649994 279.069702 637.710022 283.064789 12569.549805 283.098297 618.890015 284.07251 1767.920044 285.083099 528.359985 286.114197 660.169983 293.174896 481.070007 294.093292 2976.340088 297.0802 26702.769531 298.087891 10804.320312 298.640686 475.910004 299.096191 141825.75 300.1026 15095.80957 301.111603 513.179993 302.621307 481.649994 314.233887 469.709991 315.091003 21776.369141 325.355194 555.869995 326.1203 2861.810059 328.135712 8462.120117 347.063385 517.570007 357.429291 462.769989 370.631287 560.169983 385.511688 474.51001 388.880707 450.230011 425.105713 652.27002 426.703613 463.049988 483.389191 569.380005 493.730804 539.669983 507.550201 491.059998 513.07373 504.059998 END IONS BEGIN IONS TITLE=CCMSLIB00013934767 PEPMASS=505.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thioaildenafil; Sulfoaildenafil_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=S)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1C[C@H](C)N[C@H](C)C1 INCHI=InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+ INCHIAUX=SCLUKEPFXXPARW-GASCZTMLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934767 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934767 SCANS=986 59.685101 694.840027 61.0555 592.890015 61.313 648.140015 61.745602 797.700012 62.882301 702.880005 66.1567 640.830017 67.0289 1478.569946 67.053902 8373.790039 68.049301 2646.959961 68.320503 680.5 68.942703 717.72998 69.0989 626.809998 69.129799 650.799988 70.064697 333098.28125 70.069199 6882.819824 70.160599 849.950012 71.060204 6459.700195 71.072502 446072.84375 71.077301 5991.799805 71.899002 783.710022 72.080399 111369.898438 72.085098 1611.069946 72.479599 674.400024 73.287598 789.630005 74.922096 815.590027 78.811501 665.630005 79.917 641.679993 80.049004 1128.310059 80.802696 624.950012 81.057503 830.76001 82.064796 9832.900391 83.059998 15972.589844 84.080399 162884.640625 85.0755 1515.02002 86.0056 4257.970215 87.972801 691.400024 88.691597 703.51001 88.842003 740.080017 89.345299 664.700012 90.338303 692.909973 91.054398 1531.949951 92.303299 635.580017 93.391701 601.469971 94.0653 922.190002 94.5569 688.27002 94.625 838.359985 94.994797 3675.590088 95.313202 856.969971 96.080399 35083.980469 96.094902 666.429993 97.075996 1166.550049 98.083397 40733.351562 98.095802 9513.379883 98.847397 2384.949951 99.091301 1489561.375 99.336098 1601.969971 100.094704 11891.620117 100.960701 622.849976 101.818001 722.169983 103.053497 746.590027 104.049004 1727.300049 105.044998 815.48999 105.413101 758.080017 105.5383 893.080017 108.419197 736.590027 111.0009 8921.769531 111.091301 44072.308594 112.099297 4796.410156 112.436501 795.150024 113.016197 1923.98999 113.106903 993356.25 113.344002 800.340027 114.114601 16265.530273 115.122597 17789.429688 116.652298 750.030029 119.059303 859.219971 120.044296 1941.069946 121.075302 674.159973 121.958397 734.349976 122.005798 900.169983 122.989601 11397.469727 126.635399 850.440002 127.249603 792.01001 129.043594 960.320007 131.048798 773.419983 131.059998 3703.629883 134.005798 2196.649902 134.070999 1985.660034 134.631393 805.150024 135.066101 953.02002 136.021606 983.01001 137.004593 952.299988 138.261398 742.72998 140.050705 789.900024 142.052094 5352.52002 144.603195 745.700012 145.067703 728.719971 146.070297 868.51001 147.014297 842.22998 147.660706 8244.5 147.669296 21900.539062 147.679703 34674.78125 147.690094 41833.03125 147.696396 6702.779785 147.701599 24214.919922 147.711197 16516.720703 148.021805 2807.050049 148.679199 638.280029 149.0168 5556.709961 150.984497 8642.629883 152.027496 12054.889648 153.034103 1126.23999 155.060196 7668.319824 158.537201 772.719971 159.066299 4567.220215 160.009293 2793.850098 161.016693 7549.189941 163.093704 673.919983 164.026703 841.26001 164.459503 799.090027 165.1147 746.940002 165.292206 652.599976 166.769394 711.48999 168.055298 2956.97998 169.063293 1660.26001 170.071503 1743.140015 170.203003 814.219971 171.054092 904.190002 172.021301 4384.580078 173.016205 6521.330078 174.0242 16851.439453 175.032394 11478.139648 176.404999 779.450012 177.068802 1793.869995 177.177094 663.52002 180.057602 2303.26001 182.0737 16440.669922 182.156799 873.049988 183.078506 840.169983 186.011093 1303.560059 186.247696 775.039978 187.033005 3033.590088 189.011307 15874.740234 194.070908 767.570007 194.774994 829.51001 196.051193 1671.819946 197.083099 1693.76001 198.024994 3625.570068 199.032593 18183.539062 200.027206 14018.629883 201.035202 8495.639648 202.021103 1009.72998 202.043198 14892.730469 203.027298 3690.870117 204.141205 781.090027 208.073898 4550.660156 209.082397 16480.980469 210.065704 4591.919922 210.089706 3087.27002 210.893204 701.150024 212.025803 3420.800049 212.249298 722.679993 213.033707 2021.050049 214.043304 7542.209961 214.258698 769.580017 214.774902 724.26001 221.081207 881.349976 222.0896 2129.379883 223.061295 6551.660156 223.097397 4627.470215 224.027298 1882.040039 224.068405 881.549988 225.035706 6121.189941 225.076599 2993.290039 226.043594 3492.570068 227.038101 66173.609375 228.022293 16933.330078 228.046295 61513.269531 229.030502 1155.680054 229.054001 15806.709961 230.037994 11261.320312 232.2211 752.119995 232.913895 818.580017 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857.01001 283.064697 26460.630859 283.098785 5912.390137 284.073792 5428.830078 284.108398 1506.099976 285.081787 6942.140137 285.117188 15813.530273 294.093903 7073.97998 295.154785 957.549988 297.080505 45455.328125 298.088287 100342.257812 299.0961 814733.6875 300.101715 45601.589844 301.111206 17290.869141 309.118011 6772.470215 311.148804 2326.76001 312.103912 2607.300049 313.074799 2043.97998 313.112213 3754.97998 315.091095 135517.4375 316.093506 2705.189941 326.119812 22414.480469 327.127411 537698.875 328.134399 86648.351562 329.142609 47945.328125 342.139587 3332.560059 343.122192 21871.560547 345.138092 7168.240234 346.018188 815.880005 347.063385 21493.25 357.084808 4301.100098 359.10379 754.530029 363.058685 1078.859985 365.072296 1127.52002 372.182312 857.130005 372.324707 935.150024 373.196594 971.780029 375.094391 4111.600098 377.109314 834.700012 391.089386 12656.219727 393.105286 152737.34375 393.163513 1151.5 394.108887 6131.169922 414.228088 835.619995 424.905792 838.27002 435.012207 750.940002 448.147003 34090.96875 449.150604 936.190002 471.219299 3711.439941 488.179108 1838.439941 489.156494 731.23999 489.33429 873.090027 501.040588 746.880005 505.205109 768553.375 506.208008 41839.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013934768 PEPMASS=484.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Avanafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(CNC2=NC(=NC=C2C(=O)NCC2=NC=CC=N2)N2CCC[C@H]2CO)C=C1 INCHI=InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1 INCHIAUX=WEAJZXNPAWBCOA-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934768 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934768 SCANS=987 52.917099 9458.290039 52.918201 11984.450195 52.9193 14187.639648 155.025406 51400.160156 221.102798 15387.549805 375.12149 133416.90625 484.185608 1030175.9375 485.187805 25603.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013934769 PEPMASS=484.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Avanafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(CNC2=NC(=NC=C2C(=O)NCC2=NC=CC=N2)N2CCC[C@H]2CO)C=C1 INCHI=InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1 INCHIAUX=WEAJZXNPAWBCOA-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934769 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934769 SCANS=988 155.025803 903416.5 221.103394 150664.765625 233.1035 22025.449219 349.1427 27864.669922 375.121796 923214.5625 376.125 20866.589844 484.185394 189538.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013934770 PEPMASS=484.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Avanafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(CNC2=NC(=NC=C2C(=O)NCC2=NC=CC=N2)N2CCC[C@H]2CO)C=C1 INCHI=InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1 INCHIAUX=WEAJZXNPAWBCOA-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934770 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934770 SCANS=989 52.917198 11406.25 52.9184 9830.049805 52.919601 11631.139648 84.080704 13529.849609 105.033401 13415.320312 136.050598 16331.519531 155.025803 2538230.75 156.029205 20002.630859 194.116196 13308.419922 205.108505 33665.03125 206.092697 11333.05957 215.092804 14975.360352 219.087799 17125.679688 221.1035 158233.359375 233.1035 246683.515625 303.064514 8120.390137 343.096008 14609.629883 349.142487 21061.199219 357.111389 87498.1875 375.121887 643232.0 376.124603 13548.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013934771 PEPMASS=484.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Avanafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(CNC2=NC(=NC=C2C(=O)NCC2=NC=CC=N2)N2CCC[C@H]2CO)C=C1 INCHI=InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1 INCHIAUX=WEAJZXNPAWBCOA-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934771 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934771 SCANS=990 51.0228 11189.80957 52.917702 10328.139648 52.9184 9014.200195 67.053902 14085.219727 77.0383 46865.488281 84.080399 85163.421875 85.0644 11643.110352 95.048798 39329.988281 105.033096 153501.640625 105.044403 11223.179688 111.055 8895.849609 136.050293 13386.349609 155.025604 4199055.0 156.0289 38594.328125 162.089706 17053.660156 169.005005 9302.25 188.081604 13514.169922 190.097595 14178.700195 194.116104 28588.580078 202.085297 7769.459961 203.092499 7789.740234 205.108398 19021.710938 206.0923 31916.039062 215.092606 32778.941406 221.103195 99245.179688 233.103394 194358.796875 279.124115 8246.139648 303.064606 12107.55957 329.079498 9674.150391 343.095703 9488.889648 357.111786 66995.9375 375.122589 74417.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013934772 PEPMASS=484.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Avanafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(CNC2=NC(=NC=C2C(=O)NCC2=NC=CC=N2)N2CCC[C@H]2CO)C=C1 INCHI=InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1 INCHIAUX=WEAJZXNPAWBCOA-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934772 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934772 SCANS=991 50.0149 6099.359863 51.022701 66105.140625 52.917 6990.490234 52.9179 10265.94043 52.919498 10330.450195 56.049198 14570.870117 67.053902 46575.371094 77.0383 221896.921875 82.064903 8013.5 84.080498 104154.75 85.064499 12513.530273 91.054001 24811.970703 95.023697 17150.720703 95.048897 205808.078125 105.033302 517819.84375 105.044601 51403.21875 109.075798 7130.089844 111.055298 10031.959961 125.014999 10110.879883 147.079193 8515.870117 154.548203 6406.439941 155.025894 3761758.0 155.505905 7629.209961 156.029205 34903.988281 162.090103 41127.980469 176.105804 8278.959961 188.081894 12177.009766 194.116501 29620.150391 202.085999 6304.490234 206.093094 13561.94043 215.093399 9702.990234 221.104004 36478.699219 233.103897 33408.21875 279.124908 11919.730469 313.086395 8609.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013934773 PEPMASS=484.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Avanafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(CNC2=NC(=NC=C2C(=O)NCC2=NC=CC=N2)N2CCC[C@H]2CO)C=C1 INCHI=InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1 INCHIAUX=WEAJZXNPAWBCOA-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934773 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934773 SCANS=992 50.0149 21819.269531 51.022598 205462.890625 52.9184 13874.320312 56.049198 15991.019531 67.053902 75308.226562 77.0383 510281.75 84.080498 59779.210938 91.054001 45299.160156 95.023697 20830.169922 95.048897 499492.5 105.033302 764194.5625 105.044502 127594.726562 112.007401 14230.719727 125.015099 16842.859375 140.002396 10424.230469 147.079102 14397.030273 155.025894 2246846.0 156.029404 19305.900391 162.090103 45783.871094 194.116699 13366.290039 221.103897 10470.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013934774 PEPMASS=484.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Avanafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(CNC2=NC(=NC=C2C(=O)NCC2=NC=CC=N2)N2CCC[C@H]2CO)C=C1 INCHI=InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1 INCHIAUX=WEAJZXNPAWBCOA-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934774 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934774 SCANS=993 67.054199 24797.400391 77.038498 398394.90625 84.080704 54071.539062 91.054199 27857.990234 95.049103 245831.046875 105.033501 404570.71875 105.044701 58708.441406 147.6716 17037.5 147.681793 28412.919922 147.692902 27410.960938 147.703201 17479.25 155.025894 3110907.75 156.029205 21810.859375 162.090195 25281.330078 194.116196 20694.810547 205.108505 18487.119141 206.092804 16197.179688 215.092896 19558.220703 221.1035 126735.109375 233.103607 170013.046875 303.064514 17020.230469 313.084991 15179.379883 329.079987 16473.050781 343.095612 25303.960938 349.143005 39871.171875 357.111603 147990.015625 375.122009 1516259.5 376.125 34821.078125 484.185608 57100.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013934775 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyvardenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-20-24-16(3)21-23(31)25-22(26-29(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)28-11-9-27(10-12-28)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,25,26,31) INCHIAUX=KZFHUILKKFVOMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934775 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934775 SCANS=994 40.422298 709.099976 40.889 646.039978 41.785999 869.419983 42.0336 43307.890625 42.7458 798.909973 43.4039 690.47998 43.467499 787.599976 44.049198 75506.007812 44.196602 835.789978 44.477798 940.609985 45.033199 11718.94043 46.631199 743.059998 47.592201 786.159973 47.741299 803.669983 47.989799 880.909973 48.1908 708.0 48.401001 815.409973 48.9258 701.25 50.871799 698.960022 51.7826 775.840027 52.694099 710.179993 52.917301 9153.480469 52.918201 2342.780029 52.918999 13952.839844 52.919899 7203.97998 52.940498 787.440002 53.8498 702.380005 54.033798 864.130005 54.584202 760.130005 55.041401 2801.929932 55.087399 772.47998 55.131599 721.5 56.049099 294363.34375 56.052399 11676.55957 56.663898 770.440002 57.056999 6960.149902 57.178001 923.530029 57.507 630.099976 58.0648 159788.015625 58.068199 4016.419922 58.594101 863.559998 58.7108 665.580017 58.9846 751.969971 59.129501 666.330017 59.445202 738.289978 60.282501 792.049988 60.352501 788.070007 63.765999 720.719971 64.042 710.549988 64.077103 803.429993 64.134399 690.309998 64.650398 695.780029 66.329102 749.859985 68.049103 16708.970703 69.044403 9765.730469 69.056999 1727.449951 70.064697 389434.90625 70.069199 8742.55957 70.352402 683.609985 71.060097 2314.120117 72.080498 10131.679688 72.952499 741.26001 73.169601 834.869995 74.059799 6840.029785 76.8032 786.049988 77.127403 832.409973 77.379799 770.469971 77.894699 812.960022 78.932701 839.73999 79.020103 746.330017 80.049103 747.880005 82.064796 13144.330078 82.07 1004.51001 82.331703 721.599976 83.059998 30400.199219 84.067802 138102.78125 84.080299 7270.649902 85.075699 8571.179688 86.059601 9751.480469 87.211403 739.450012 87.757797 739.330017 87.927399 801.830017 88.069801 1086.48999 88.075302 102026.851562 88.323799 721.059998 88.555199 665.960022 91.541298 807.719971 92.620499 867.02002 96.0681 3017.0 97.0756 57520.859375 98.083397 12291.370117 99.091301 989747.75 100.075302 29410.279297 100.094597 7849.819824 100.527199 881.820007 103.094398 883.080017 111.0914 6274.140137 111.781998 924.419983 118.820099 869.580017 119.019203 733.369995 120.638298 848.679993 121.173798 756.380005 123.2855 744.48999 129.102295 2555.590088 136.050507 2487.909912 139.320496 801.460022 139.971207 835.130005 144.029495 747.47998 152.673203 905.219971 154.060898 15232.549805 154.6633 2511.659912 154.678101 4870.560059 155.058701 1099.180054 155.081406 796.909973 164.227203 852.669983 165.999207 786.539978 166.097107 19609.320312 170.072205 819.130005 172.733307 899.070007 182.816299 807.98999 184.1073 962.080017 184.448303 755.859985 186.066605 2206.98999 190.562897 805.840027 192.852997 871.400024 198.068695 842.840027 198.090302 1814.869995 204.806595 731.719971 211.063095 973.22998 212.067795 2020.880005 213.076996 6227.040039 220.048706 848.609985 225.076706 19907.330078 226.084396 11039.480469 227.0923 7955.990234 228.098404 962.849976 228.744797 777.0 236.228302 875.429993 239.054993 1767.160034 239.093094 3393.72998 250.551605 722.289978 253.072205 14064.69043 253.994705 772.73999 254.079605 26411.759766 255.089294 2316.25 255.123596 15732.780273 255.404495 801.119995 256.094391 4356.660156 264.170288 798.47998 267.089508 2128.25 268.096191 772.619995 277.471985 880.469971 283.11911 16424.279297 284.127197 3677.939941 299.113098 2482.810059 306.882294 667.679993 309.929413 907.47998 328.515106 907.650024 338.863098 813.289978 340.694092 907.669983 359.849487 794.320007 361.555511 822.599976 362.118286 1036.47998 363.572296 877.080017 366.584808 799.289978 373.720093 829.690002 381.515411 820.940002 416.924591 849.5 457.210693 870.200012 461.018402 828.400024 END IONS BEGIN IONS TITLE=CCMSLIB00013934776 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyvardenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-20-24-16(3)21-23(31)25-22(26-29(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)28-11-9-27(10-12-28)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,25,26,31) INCHIAUX=KZFHUILKKFVOMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934776 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934776 SCANS=995 42.067799 1013.049988 42.375702 875.179993 42.842201 770.349976 43.759499 932.700012 43.874901 953.590027 44.2071 855.580017 44.243301 967.659973 44.774101 829.5 44.982899 874.710022 45.3992 828.289978 45.535099 860.849976 46.074402 909.02002 49.7822 909.609985 50.394402 788.789978 52.916698 1587.709961 52.917198 3059.77002 52.9179 17616.550781 52.9184 3321.550049 52.919601 4337.660156 52.919998 2143.590088 52.920399 971.909973 53.352501 855.840027 54.770699 920.26001 55.230999 887.090027 56.055199 834.640015 57.135101 861.580017 57.709599 1154.829956 57.712502 922.119995 58.170502 996.820007 58.899601 765.859985 60.839901 837.25 62.064999 1065.560059 62.789299 935.809998 63.222698 875.359985 64.597 875.080017 66.596703 930.059998 69.119797 977.97998 70.133499 877.080017 71.460503 983.570007 71.575996 911.200012 73.446701 953.900024 74.5252 862.72998 75.127998 1320.069946 77.369102 991.659973 77.430603 993.090027 83.873199 987.109985 84.255699 1014.039978 84.749397 995.929993 85.572899 856.690002 89.117996 981.77002 91.217697 832.969971 91.403297 932.190002 97.245201 859.51001 98.425598 957.789978 99.091301 5425.600098 103.879997 930.640015 105.337601 968.700012 107.408897 892.039978 112.0989 4811.359863 117.120903 919.570007 118.618698 918.919983 120.750504 927.049988 121.577797 967.570007 129.102005 3629.219971 132.981506 917.469971 143.618195 962.73999 143.642395 1104.579956 143.925003 1041.0 145.681198 1161.77002 154.110794 985.840027 154.661407 3116.25 154.680801 1048.079956 155.745407 1027.609985 160.700302 900.880005 170.835999 929.23999 171.009796 1003.190002 214.238205 894.890015 236.476501 939.809998 239.776001 869.409973 245.882202 934.320007 248.986206 1203.680054 256.933289 993.780029 259.414398 993.51001 287.9776 1062.140015 296.59259 1090.430054 317.719513 1087.569946 336.927887 960.309998 404.191589 973.23999 421.546997 875.640015 451.946014 1017.429993 487.2117 10993.530273 489.977509 1326.180054 498.225098 941.97998 505.222595 644803.875 506.225189 32833.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013934777 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyvardenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-20-24-16(3)21-23(31)25-22(26-29(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)28-11-9-27(10-12-28)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,25,26,31) INCHIAUX=KZFHUILKKFVOMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934777 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934777 SCANS=996 40.0 728.909973 40.4137 804.01001 41.124802 717.429993 41.369999 642.400024 41.7967 658.5 41.819099 786.52002 42.095798 861.359985 42.593102 795.51001 42.687302 666.789978 43.375198 704.830017 44.408798 700.890015 44.8815 749.070007 45.9226 696.52002 45.995899 827.75 47.205799 757.909973 47.222599 711.859985 47.242001 743.719971 47.327999 710.469971 47.765598 800.97998 48.064999 732.169983 49.8997 837.75 51.194401 748.159973 51.4398 714.409973 52.916698 2174.550049 52.917999 4305.089844 52.920101 1345.23999 53.345901 854.030029 53.756001 730.140015 55.2784 749.890015 55.6152 709.789978 55.922298 775.109985 56.0494 747.859985 57.521999 717.530029 58.064701 25182.419922 59.283501 756.840027 59.352798 735.570007 61.757599 710.900024 62.1758 715.52002 64.328003 755.169983 65.235001 726.200012 65.372597 732.799988 69.056999 882.01001 69.654297 718.25 70.064796 8179.620117 73.4114 846.669983 74.8787 868.98999 78.6884 767.23999 79.403603 813.150024 82.064796 872.77002 83.072701 1125.900024 83.240196 762.77002 84.067596 39464.648438 85.0271 852.280029 86.059898 940.849976 86.781799 777.289978 88.0755 4930.779785 89.1959 718.960022 91.643997 716.119995 93.574203 758.77002 93.918701 862.289978 94.455299 823.539978 95.496201 787.030029 95.7733 816.880005 97.0755 56502.078125 97.851303 754.02002 98.450798 865.27002 99.084801 1417.680054 99.091103 468503.625 99.098602 2982.360107 100.075401 1266.849976 100.0989 67884.546875 101.968498 686.809998 111.083099 897.070007 111.091103 66332.523438 112.0989 278092.28125 112.398003 745.549988 113.106598 23024.869141 119.873398 883.390015 123.271797 806.909973 126.817101 781.969971 127.086098 17128.660156 128.094406 1093.280029 129.092697 935.869995 129.1017 214553.234375 130.109299 6209.660156 131.433899 868.72998 132.135696 761.22998 135.9729 919.179993 144.587997 768.01001 146.5215 776.830017 147.000702 772.099976 147.264297 878.780029 154.662598 3216.459961 154.678207 2764.48999 160.676193 759.440002 164.243195 950.580017 167.101501 883.48999 170.668503 814.320007 173.472107 753.679993 176.088394 773.219971 188.921402 849.950012 192.750198 894.090027 193.063904 9214.860352 206.970596 890.719971 208.963196 869.47998 209.583496 848.460022 213.344696 879.349976 242.254593 862.429993 247.690598 893.960022 255.110199 845.530029 256.701813 807.98999 275.622009 882.409973 283.11731 991.630005 311.149994 11508.290039 313.167511 1012.960022 342.460205 783.039978 344.598389 809.280029 359.964813 998.349976 377.12851 4782.600098 382.804901 785.690002 394.938293 785.659973 395.421906 1015.330017 399.066498 913.97998 434.36731 928.159973 444.131714 846.900024 450.175415 793.780029 461.19931 4283.299805 462.753815 776.140015 462.837585 866.140015 466.035492 883.669983 487.211914 81315.320312 487.948792 887.539978 488.213501 1132.859985 505.222687 226935.6875 505.307892 3501.219971 506.225311 10143.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013934778 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyvardenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-20-24-16(3)21-23(31)25-22(26-29(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)28-11-9-27(10-12-28)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,25,26,31) INCHIAUX=KZFHUILKKFVOMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934778 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934778 SCANS=997 40.6576 1015.219971 41.068901 1062.670044 41.9786 892.780029 42.033699 5719.549805 42.764 891.960022 42.908501 889.820007 42.947899 784.820007 43.6633 808.530029 43.9375 1184.890015 44.049198 20598.990234 47.707298 1004.369995 47.927898 889.960022 49.096802 1007.159973 49.460701 924.01001 49.872501 956.700012 51.3339 808.419983 52.4594 957.25 52.570702 836.169983 52.9174 6252.950195 52.918598 18465.199219 52.919498 4999.109863 52.9202 1746.369995 54.033699 1010.75 54.707298 855.530029 54.912399 883.200012 55.041401 1212.810059 56.049198 56018.421875 57.057098 8873.160156 57.920799 786.119995 58.0121 920.179993 58.0648 187505.3125 58.068199 3631.629883 59.8288 825.450012 61.696301 892.780029 62.329102 865.25 63.053001 1112.329956 65.371498 911.799988 67.284401 789.98999 68.049202 23048.939453 68.444397 996.179993 68.960297 1109.439941 69.044701 960.119995 69.056999 23298.900391 70.064796 112647.898438 71.072403 6403.379883 71.137703 963.400024 72.080299 3951.780029 74.0597 12722.089844 76.827301 875.599976 77.244202 1222.170044 82.064796 16242.75 82.169296 987.590027 83.060097 12854.200195 83.072601 16873.619141 83.084801 858.190002 84.062798 992.200012 84.067802 198559.203125 84.080399 16164.209961 85.0756 24241.949219 85.088097 6494.959961 85.705803 814.719971 86.0597 19919.789062 86.083702 7077.859863 86.153297 861.969971 88.070702 1139.900024 88.075302 84190.039062 88.470001 1042.420044 89.594002 907.27002 94.539101 825.590027 95.891098 964.52002 96.5382 1009.130005 97.0756 267180.71875 97.101097 930.98999 97.776398 974.140015 97.870102 933.580017 98.083702 8543.990234 98.8461 1022.880005 99.091301 2494924.5 99.398102 1037.5 99.513298 947.52002 100.075302 34457.199219 100.088402 898.679993 100.099098 143832.15625 103.141602 882.849976 105.306396 991.070007 108.292999 959.190002 111.083603 3952.610107 111.091301 155019.265625 111.099998 2038.939941 111.254204 926.280029 112.091103 2325.189941 112.099098 353877.5625 113.106903 43702.058594 115.871498 976.150024 116.5616 888.330017 120.364304 1037.920044 121.750801 1003.700012 125.989799 875.640015 127.086197 39930.921875 128.093903 5168.040039 129.101898 362127.34375 130.109207 817.690002 130.568497 943.140015 130.792694 933.869995 131.117798 8981.700195 135.1586 964.080017 135.801605 927.969971 148.623093 881.119995 148.933395 961.820007 152.650406 1002.73999 154.659805 1003.429993 159.705902 967.640015 166.890106 1014.570007 168.922607 964.460022 176.007294 950.469971 176.195206 944.179993 179.292603 885.929993 190.531693 900.909973 193.0634 2928.580078 199.789093 1044.719971 200.120407 933.359985 205.2388 1115.079956 227.3806 978.130005 237.421005 868.0 239.207001 948.380005 241.521194 967.940002 243.132095 999.320007 247.560593 920.960022 248.665207 1180.060059 252.700302 920.450012 276.405212 1008.219971 282.112091 2086.949951 283.118988 88636.257812 284.125 3479.340088 285.135406 2099.429932 290.201294 926.869995 299.113312 16211.620117 300.757507 1148.810059 311.150391 71818.039062 312.157898 12746.55957 313.166595 6884.879883 346.73999 1006.640015 358.855194 1064.560059 373.161194 1071.189941 377.127411 12812.080078 383.629608 1102.589966 398.032898 976.48999 402.477386 953.659973 455.462311 1212.670044 461.195007 2069.98999 487.2117 20231.150391 500.189514 932.669983 505.221405 7667.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013934779 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyvardenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-20-24-16(3)21-23(31)25-22(26-29(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)28-11-9-27(10-12-28)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,25,26,31) INCHIAUX=KZFHUILKKFVOMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934779 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934779 SCANS=998 40.405201 535.849976 40.410301 487.049988 40.559101 459.019989 40.9076 506.970001 41.106602 476.899994 41.389301 514.359985 42.0336 11725.849609 42.035301 529.780029 42.4529 480.519989 43.6134 495.019989 44.049198 28269.349609 44.051102 697.27002 44.151501 553.659973 45.033199 608.200012 45.427101 551.0 46.0933 484.73999 46.609798 593.070007 48.2617 425.619995 48.455399 530.070007 48.789501 631.530029 49.0294 471.880005 49.9296 506.950012 50.221699 545.950012 51.097801 497.890015 51.6278 453.820007 51.6717 517.599976 51.892799 556.650024 51.915901 545.320007 51.9422 555.539978 52.6437 467.399994 52.695801 506.75 52.722401 567.659973 52.916801 3750.629883 52.917702 11534.169922 52.9189 14381.889648 52.920101 6551.97998 53.283401 472.279999 55.1171 501.929993 55.869099 485.369995 55.898201 475.079987 55.901402 530.640015 56.049099 89089.179688 56.687 480.630005 57.057098 5632.149902 57.633598 457.100006 58.0648 136933.296875 58.068199 2085.659912 59.380299 574.330017 59.780102 507.320007 60.167301 480.220001 60.4221 431.299988 60.491798 479.420013 63.679699 505.769989 64.113602 482.679993 65.4925 540.119995 65.768501 520.0 65.810097 551.75 66.1539 532.289978 66.628799 537.219971 67.2519 551.119995 68.049103 14650.75 68.357101 657.77002 68.425903 493.660004 68.915604 509.279999 69.0569 9112.669922 69.405197 451.950012 70.064697 150566.390625 70.290298 477.940002 70.5467 683.52002 71.059998 3034.98999 71.172897 504.089996 72.080498 3483.530029 74.0597 11502.120117 74.080902 509.190002 75.262901 440.929993 78.100899 526.869995 78.388 479.390015 81.939102 573.26001 82.064697 11413.740234 83.059898 14297.650391 83.072701 5359.75 83.114799 549.22998 83.659302 563.359985 84.063599 446.290009 84.067802 118119.546875 84.080299 9851.44043 84.303902 589.710022 84.645699 499.779999 84.682701 510.179993 85.0756 13855.269531 85.088097 3134.800049 86.059601 12932.379883 86.083801 1234.060059 86.254601 531.119995 86.573898 462.470001 87.878304 498.049988 88.075302 82147.109375 90.023598 544.080017 91.592003 529.830017 92.078102 481.23999 92.230797 510.51001 92.588898 526.76001 94.064598 647.090027 95.75 517.340027 96.067497 478.079987 97.0756 102545.921875 97.412201 467.809998 98.083504 8452.030273 98.128197 504.799988 98.6661 586.23999 98.846901 1110.699951 99.085701 524.48999 99.091301 1469222.75 99.337799 648.630005 100.006897 508.559998 100.075302 26464.619141 100.087799 2170.080078 100.093002 1542.680054 100.099098 26707.380859 104.209198 470.480011 104.521698 566.150024 108.902 504.76001 110.473198 523.109985 111.091202 31910.230469 111.256599 483.709991 112.099098 39908.640625 113.106903 10206.009766 116.123703 526.130005 116.265099 526.960022 116.592796 466.119995 116.758698 555.599976 116.8554 500.910004 118.371696 517.01001 118.579102 563.070007 118.7752 504.769989 121.056396 519.0 123.594803 502.01001 126.898201 616.539978 127.086304 4318.109863 127.307098 575.880005 129.093201 2585.830078 129.101898 61883.570312 131.117493 1304.01001 132.320496 533.390015 133.271805 474.51001 134.371796 541.469971 136.524902 576.23999 142.049103 495.859985 145.187195 496.76001 150.291306 533.580017 154.661697 1817.030029 154.678207 1654.040039 158.586502 529.76001 162.839706 509.0 166.097198 4508.52002 166.341904 509.459991 166.684402 612.190002 170.753204 622.840027 174.452499 554.950012 176.470001 578.890015 183.633408 506.100006 192.782593 544.890015 195.518906 553.169983 197.590897 546.070007 197.940506 569.26001 198.548096 549.22998 200.827301 629.609985 201.162094 614.76001 207.977295 573.51001 208.785004 488.450012 210.172394 487.059998 222.165894 489.700012 232.768799 494.380005 238.683304 513.659973 241.599899 553.280029 243.0298 489.290009 245.766998 507.019989 254.079605 8731.629883 255.123795 10940.709961 256.095001 1303.579956 265.453003 649.26001 272.24411 536.049988 278.461487 540.409973 279.838989 670.200012 282.110901 4218.140137 283.118988 90421.28125 283.153595 1012.289978 284.125397 5443.759766 285.134705 1453.75 286.051697 486.140015 288.618103 806.799988 294.582794 555.390015 299.114014 10927.429688 305.691406 610.090027 311.151001 6365.660156 312.157898 9670.509766 313.165985 599.630005 316.403809 634.799988 326.901215 541.700012 333.873413 551.559998 337.552887 602.390015 344.956909 552.969971 351.764313 508.679993 353.123108 577.570007 356.977814 567.710022 378.818512 728.650024 394.509613 559.48999 432.658508 669.549988 460.420593 513.039978 466.477203 569.690002 468.440887 716.51001 483.033295 559.900024 496.927612 504.829987 502.010803 596.359985 END IONS BEGIN IONS TITLE=CCMSLIB00013934780 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydroxyvardenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-20-24-16(3)21-23(31)25-22(26-29(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)28-11-9-27(10-12-28)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,25,26,31) INCHIAUX=KZFHUILKKFVOMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934780 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934780 SCANS=999 40.0065 728.47998 40.362999 629.940002 40.499802 744.77002 40.605701 743.849976 40.685902 762.27002 41.071602 1033.140015 41.372799 872.23999 41.453999 628.809998 41.649399 664.909973 41.902802 801.0 42.0336 34814.550781 42.073799 715.070007 42.2216 861.309998 42.401001 754.090027 42.907101 764.48999 43.417599 686.559998 43.740299 691.940002 44.049198 63175.800781 44.554401 685.789978 45.033298 5347.160156 48.422298 782.73999 49.0326 720.359985 49.712502 673.52002 50.0014 727.599976 50.611198 794.940002 50.854099 774.780029 50.856201 733.840027 51.4231 751.51001 51.447201 784.849976 51.6549 828.880005 52.916901 3110.800049 52.917702 9120.530273 52.918701 13595.620117 52.919701 5023.870117 52.9203 3345.290039 53.959 730.679993 54.033501 755.659973 54.226501 765.450012 54.265999 735.599976 54.351799 751.23999 55.041401 1963.689941 56.049099 223998.84375 56.052399 4366.399902 57.056999 9010.700195 57.695999 724.47998 58.0648 182029.40625 58.068199 2590.370117 58.2738 790.109985 59.949402 775.650024 60.0681 750.5 60.626499 739.789978 63.449501 706.169983 65.319397 760.090027 65.438004 672.030029 66.549599 793.030029 68.049103 18496.710938 68.070099 820.289978 69.044502 1354.150024 69.056999 5459.439941 69.815399 849.710022 70.064697 319517.21875 70.069199 5392.240234 71.059998 2730.600098 71.068199 959.359985 71.344398 660.849976 72.080399 10631.280273 74.059799 13048.669922 74.064499 739.090027 76.996696 719.289978 77.696297 753.640015 79.624702 758.599976 80.197403 958.059998 82.064796 12836.679688 83.059998 25072.160156 84.063698 797.140015 84.067802 153040.265625 84.080399 9251.830078 84.4804 749.73999 85.0756 11594.219727 86.0597 17280.460938 86.5476 781.049988 88.075302 120578.71875 89.338898 752.380005 91.527397 725.349976 92.832901 794.640015 94.643097 741.77002 95.3255 730.080017 96.068398 1998.810059 97.069702 1079.27002 97.0756 81636.710938 97.554703 796.900024 98.083397 15114.769531 99.084602 838.01001 99.091301 1524492.75 99.336899 1016.320007 100.075302 38709.628906 100.094299 7441.580078 100.100098 2991.370117 100.132698 753.630005 100.336197 797.22998 101.7771 768.51001 101.995003 841.349976 102.261703 743.48999 103.711998 751.940002 106.3834 829.52002 107.655403 764.640015 110.385101 828.859985 111.091301 19483.550781 111.655998 704.619995 112.099098 11456.370117 113.106903 4591.560059 118.352097 840.289978 125.320198 812.76001 127.086601 1043.640015 128.361603 721.830017 129.102005 23227.720703 131.117493 1778.449951 135.812805 816.419983 136.605499 990.320007 138.358704 901.960022 140.563904 850.080017 146.660995 1070.319946 149.392593 714.080017 154.061203 3197.459961 154.658905 769.099976 154.677399 848.380005 156.568802 813.340027 158.071198 765.059998 162.584305 818.080017 163.212204 818.960022 166.097198 20487.880859 166.992996 1029.119995 170.437805 870.950012 175.845901 951.869995 177.073807 784.52002 178.936707 847.469971 187.976593 782.070007 196.500198 730.119995 199.682602 847.030029 201.136993 948.849976 204.432602 870.799988 212.0672 1145.339966 213.076004 2234.23999 220.540894 912.77002 225.075806 4955.689941 225.121002 824.400024 226.085007 7363.040039 227.091095 1749.369995 228.151398 757.200012 235.243607 753.840027 239.092194 2738.370117 240.100006 2452.0 241.076004 804.210022 247.383499 899.119995 253.072296 7116.660156 253.3629 896.159973 253.824905 801.609985 254.079895 31608.810547 255.089996 3730.159912 255.123993 29058.490234 256.095886 4471.189941 269.098785 946.23999 277.619507 827.929993 277.754303 835.030029 283.118896 66650.578125 284.126312 10737.580078 285.134491 957.280029 288.222504 930.940002 299.114288 11012.160156 302.339386 813.690002 312.158203 4677.600098 319.016907 894.390015 326.533508 833.159973 355.074097 825.780029 381.272888 824.419983 382.899689 814.280029 407.691406 1011.02002 422.61731 748.72998 440.679108 798.219971 454.571014 856.179993 481.396088 781.159973 506.283112 861.419983 END IONS BEGIN IONS TITLE=CCMSLIB00013934781 PEPMASS=505.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Hydroxyvardenafil_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C23H32N6O5S/c1-4-6-20-24-16(3)21-23(31)25-22(26-29(20)21)18-15-17(7-8-19(18)34-5-2)35(32,33)28-11-9-27(10-12-28)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,25,26,31) INCHIAUX=KZFHUILKKFVOMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934781 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934781 SCANS=1000 61.242001 674.210022 62.021801 704.700012 62.405998 689.48999 63.2341 655.880005 63.239498 645.109985 63.268501 658.450012 63.401402 685.859985 65.434502 580.450012 68.049103 13108.549805 68.951797 669.190002 69.0448 2443.959961 69.056999 8361.089844 70.064697 225999.234375 70.097702 621.359985 71.059998 2448.72998 72.080498 7261.740234 74.059799 8048.569824 74.334999 628.26001 74.561501 697.359985 75.605698 588.98999 78.593498 607.27002 80.718597 650.340027 81.0448 691.349976 82.007004 626.969971 82.064697 12638.629883 82.971603 587.780029 83.059998 25204.179688 83.0728 6963.27002 83.8666 695.0 84.062897 1299.26001 84.067802 145824.515625 84.080399 10841.419922 85.0756 12928.719727 85.088303 1790.599976 85.739197 711.070007 86.059601 12123.389648 86.083801 767.23999 87.269997 653.679993 88.075302 76829.992188 90.329201 662.130005 90.706398 659.320007 92.471001 675.97998 93.725998 766.380005 93.733101 695.960022 95.060204 730.140015 95.591003 591.159973 95.716003 840.679993 96.068199 1531.310059 97.069702 788.609985 97.0756 119128.171875 98.083504 11348.080078 98.846298 989.369995 99.084602 1037.209961 99.091301 1497550.875 99.098602 6592.350098 99.102303 5211.830078 99.259399 664.469971 99.336998 848.919983 100.075302 30784.050781 100.088203 904.280029 100.099098 55393.070312 103.594498 714.169983 103.9701 739.179993 104.690201 792.940002 108.149696 690.640015 108.431099 644.109985 109.815498 658.390015 111.083504 748.640015 111.091301 62563.101562 112.091103 704.97998 112.099098 152674.859375 112.107002 575.070007 113.106903 19626.949219 114.0308 628.22998 115.3582 731.659973 119.396202 764.169983 127.086098 17740.5 129.101807 147594.25 130.704407 606.419983 131.117294 1538.77002 134.456696 739.890015 136.050507 3043.560059 141.788193 600.23999 143.080307 654.690002 143.732697 689.929993 144.468002 751.159973 144.707199 880.630005 145.705597 710.650024 145.897995 678.01001 147.645203 726.950012 147.662003 4441.279785 147.667404 11762.330078 147.675201 23218.890625 147.685501 48999.890625 147.696106 28811.580078 147.706406 23929.640625 147.714905 3709.47998 147.734497 808.080017 147.776398 699.309998 154.060699 6409.839844 154.221695 672.049988 155.059006 644.200012 156.309601 720.25 162.630402 644.179993 163.266602 694.75 166.097305 9727.480469 170.637695 671.849976 177.438293 666.830017 182.344101 670.690002 183.054703 730.809998 186.064896 751.640015 193.062393 644.22998 197.081497 704.5 197.389297 736.789978 199.097107 678.75 200.247299 682.880005 203.173996 734.969971 205.209 688.5 211.0616 934.859985 212.068405 881.039978 212.717896 662.179993 213.077194 3144.679932 217.755997 632.960022 219.027496 711.01001 220.792603 682.849976 225.076706 17101.380859 226.084503 7828.819824 227.092804 7009.509766 235.011398 648.460022 239.092499 4239.540039 240.100098 821.210022 241.073105 1882.170044 241.108093 768.97998 246.5177 681.869995 253.071503 13623.459961 254.079498 21196.130859 255.0905 4285.350098 255.123901 23541.509766 255.944397 663.900024 256.09491 3132.22998 267.088104 986.549988 267.412292 855.950012 269.101501 811.059998 278.116699 1022.130005 281.100494 1022.869995 282.111298 8123.549805 283.118896 144278.265625 284.12561 15393.450195 285.13501 5503.140137 296.127289 2446.719971 297.136108 1120.949951 299.114105 30411.820312 311.150391 69839.859375 312.157806 24943.980469 313.165894 6728.529785 322.366486 715.97998 322.777802 781.940002 327.145996 848.47998 329.159088 720.369995 331.086487 4257.029785 345.505707 795.679993 345.557312 668.27002 347.08139 738.950012 348.575012 700.97998 377.127411 34999.460938 379.501587 704.820007 388.724609 732.73999 391.233093 825.090027 393.124786 815.859985 444.346008 725.219971 461.196594 22494.619141 487.212189 180992.921875 488.216492 8823.580078 505.222809 204428.765625 505.30661 1063.890015 505.995087 766.640015 506.224609 11939.389648 507.327789 704.559998 507.561707 704.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934782 PEPMASS=397.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melengestrol acetate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 INCHIAUX=UDKABVSQKJNZBH-DWNQPYOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934782 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934782 SCANS=1001 157.100998 99868.65625 175.111603 291081.03125 187.111603 687771.5625 221.132294 183626.203125 237.163696 275801.40625 261.163605 302998.53125 267.174011 141227.15625 277.195099 186939.734375 279.174194 2129459.0 293.189789 264861.3125 294.19751 435613.46875 295.205414 803370.5 319.205597 160143.734375 337.216095 2386790.75 397.236908 429991.375 END IONS BEGIN IONS TITLE=CCMSLIB00013934783 PEPMASS=397.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melengestrol acetate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 INCHIAUX=UDKABVSQKJNZBH-DWNQPYOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934783 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934783 SCANS=1002 119.085503 63987.089844 145.101196 135024.921875 157.101196 134125.296875 175.111801 360584.59375 187.111801 618322.125 209.132401 105736.96875 221.132599 295212.46875 223.148193 284902.0625 235.148193 100815.0 236.156006 503428.625 237.163803 528783.0625 253.158905 76680.726562 261.16391 193662.875 277.195312 67014.28125 279.1745 1290469.125 293.190094 127626.726562 294.197906 274504.0625 295.205597 233813.546875 337.2164 206573.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013934784 PEPMASS=397.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melengestrol acetate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 INCHIAUX=UDKABVSQKJNZBH-DWNQPYOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934784 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934784 SCANS=1003 43.017799 124005.851562 97.064796 94572.453125 107.085503 66009.242188 119.085503 89649.867188 121.101196 64871.199219 133.101196 66460.960938 145.101196 204832.140625 157.101303 161852.046875 159.116898 95259.59375 169.101196 83790.257812 175.111893 370603.59375 183.116898 62892.5 187.111801 486472.3125 195.116898 110208.867188 207.116898 63378.75 209.132507 152012.703125 221.132706 570989.3125 222.139893 85118.203125 223.148193 475441.21875 224.155594 72873.820312 235.1483 114415.492188 236.156097 1031202.3125 237.163803 574255.3125 246.140396 76392.546875 261.164001 115779.398438 279.174591 602607.5 294.197906 134716.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013934785 PEPMASS=397.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melengestrol acetate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 INCHIAUX=UDKABVSQKJNZBH-DWNQPYOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934785 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934785 SCANS=1004 43.017799 183222.421875 83.049103 44719.75 91.054199 49354.460938 93.069901 55438.921875 97.064796 121194.546875 105.069901 108157.796875 107.085503 78581.6875 119.085602 109442.710938 131.085602 63194.480469 133.101196 81070.570312 142.077805 51003.089844 143.085602 84224.320312 145.101196 243706.296875 155.085602 45401.050781 157.101303 151858.40625 159.116898 99684.34375 160.088394 62203.78125 169.101303 99829.5 171.116898 52165.390625 172.088394 48767.429688 173.096207 51473.839844 175.111893 261995.125 179.085602 44771.210938 181.101303 82861.859375 183.116898 66668.859375 187.111893 271538.3125 193.101303 78757.773438 194.108994 51494.660156 195.116898 161721.546875 197.132507 49924.300781 206.1091 114644.328125 207.116898 147173.109375 208.124603 49497.160156 209.132507 164813.21875 210.140198 55182.488281 211.148193 50801.820312 220.124695 49263.789062 221.132706 1072412.125 222.139801 136993.40625 223.1483 489184.125 224.155396 60049.839844 231.117096 47481.441406 235.1483 110874.6875 236.156097 568064.25 237.163803 335013.65625 246.140396 56178.78125 261.164093 83667.203125 279.174591 311698.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013934786 PEPMASS=397.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melengestrol acetate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 INCHIAUX=UDKABVSQKJNZBH-DWNQPYOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934786 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934786 SCANS=1005 43.017799 213525.6875 91.0541 116427.992188 93.069801 65022.46875 97.064697 128771.773438 105.069801 179531.234375 107.085403 72344.007812 117.069801 76727.507812 119.085503 125808.203125 129.069794 87522.570312 131.085495 88677.40625 133.101105 72403.648438 142.077698 107118.53125 143.085495 103243.648438 145.101105 211336.40625 155.085495 77617.476562 157.101196 110493.578125 159.116806 63840.050781 160.088303 111598.929688 165.069901 64468.679688 167.085495 73604.132812 169.101196 106941.210938 172.088303 65256.390625 175.111801 126702.007812 179.085495 109514.320312 180.093307 60070.308594 181.101196 116899.273438 183.116806 65076.851562 187.111801 110837.5 193.101196 170509.59375 194.108902 87749.726562 195.116806 191830.09375 205.101303 68030.429688 206.108994 289044.65625 207.116806 272937.90625 208.124496 101076.382812 209.132401 153431.515625 221.132599 1182651.0 222.139603 122865.9375 223.148102 362781.6875 231.116898 66281.492188 235.148193 113910.929688 236.155899 135827.546875 237.163803 130791.210938 279.1745 133451.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013934787 PEPMASS=397.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melengestrol acetate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 INCHIAUX=UDKABVSQKJNZBH-DWNQPYOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934787 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934787 SCANS=1006 43.017799 236569.5625 79.0541 82719.03125 83.049004 63133.011719 91.0541 199008.203125 93.069801 60773.988281 97.064697 107824.070312 105.069801 231365.296875 107.085403 50243.648438 115.054199 52329.96875 117.069801 98859.789062 119.085503 120353.742188 128.061996 95114.0 129.069794 137717.546875 130.077698 60159.761719 131.085495 90578.179688 133.101105 51400.339844 141.069901 99216.398438 142.077698 148350.515625 143.085495 107555.078125 145.064804 78733.421875 145.101105 138976.8125 153.069901 56696.261719 155.085495 104534.96875 157.101196 66625.890625 160.088303 104678.609375 165.069901 130140.726562 166.077606 56880.078125 167.085495 110204.007812 169.101196 96911.140625 172.088303 52347.539062 178.077805 59032.171875 179.085602 209888.796875 180.093307 94332.226562 181.101196 129844.140625 191.085602 157028.625 192.093399 124546.210938 193.101196 300715.6875 194.108902 110221.6875 195.116806 155818.46875 205.101303 127836.109375 206.1091 522016.65625 207.116806 329037.53125 208.124496 112849.8125 209.132401 99637.671875 217.101303 50865.761719 219.117004 54645.371094 220.124802 56903.550781 221.132599 770836.625 222.139404 61129.050781 223.148193 167555.453125 231.117004 72476.632812 235.148193 86607.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013934788 PEPMASS=397.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Melengestrol acetate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 INCHIAUX=UDKABVSQKJNZBH-DWNQPYOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934788 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934788 SCANS=1007 79.0541 66902.992188 91.0541 181472.953125 97.064697 90105.476562 105.069801 160236.171875 115.054199 93928.710938 117.069801 76543.429688 119.085503 95884.257812 128.061996 124493.242188 129.069794 128192.53125 141.069901 128396.882812 142.077606 94017.8125 143.085495 79960.757812 145.064804 71405.492188 145.101105 152603.734375 153.069901 76879.65625 155.085495 79682.117188 157.101105 95554.03125 165.069901 203775.9375 167.085495 92071.59375 169.101105 90319.6875 175.111694 167117.0625 178.077698 181841.25 179.085403 227248.46875 181.101105 100173.546875 187.111694 201583.046875 190.077606 79828.421875 191.085495 336625.84375 192.093201 166672.984375 193.101105 255891.796875 194.108704 75074.109375 195.116699 146380.453125 205.101196 183776.875 206.108994 342937.1875 207.116699 237925.96875 208.124405 74746.648438 209.132401 139835.375 221.132507 946421.375 222.139603 104337.109375 223.147995 390552.59375 231.116898 76066.757812 235.148102 124440.648438 236.155899 548590.125 237.163696 323136.53125 261.163788 96168.992188 279.174408 436133.8125 294.197815 73645.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934789 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dobutamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934789 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934789 SCANS=1008 40.587502 461.279999 40.980499 423.690002 43.0569 630.799988 43.367802 428.140015 43.7062 429.230011 44.287601 472.440002 44.371799 652.349976 46.4846 788.179993 48.500801 345.720001 49.209499 671.72998 49.636299 447.279999 52.917 5271.069824 52.917801 7468.029785 52.918598 9277.200195 52.919498 7088.830078 53.840099 769.77002 53.9161 687.5 54.238899 657.719971 55.273899 386.73999 55.800201 484.040009 58.0625 603.140015 58.064999 54738.488281 60.408199 781.679993 65.2948 743.059998 65.893097 708.400024 66.821297 510.709991 67.941498 462.519989 71.249901 519.619995 75.706902 491.209991 82.165604 467.799988 83.010803 376.429993 86.204201 474.600006 91.0541 13372.919922 95.490402 480.380005 95.786903 553.429993 97.610603 358.149994 97.8563 617.409973 101.671097 598.409973 107.049103 715487.8125 108.052399 1262.040039 109.924103 457.470001 119.049004 13484.169922 120.074203 501.559998 121.054802 457.809998 121.8377 350.0 130.421799 625.380005 134.700806 375.290009 137.059601 1569986.0 138.062897 10458.44043 139.327698 814.909973 139.493393 732.659973 141.615906 387.269989 142.855698 542.130005 149.095993 90537.546875 149.109604 644.909973 152.070694 790.880005 153.019302 357.200012 154.086105 272101.875 154.662598 465.589996 154.677597 1766.640015 155.598404 528.52002 165.0905 481.450012 165.619095 744.150024 166.122498 533716.25 167.125504 3759.77002 178.122498 14764.339844 179.429199 507.390015 207.065002 17263.779297 207.083496 373.51001 212.943298 710.52002 217.867203 687.580017 243.1017 4858.02002 261.384491 577.330017 300.871399 2388.5 302.174805 2983445.0 303.178314 58799.730469 303.487396 2543.409912 END IONS BEGIN IONS TITLE=CCMSLIB00013934790 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dobutamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934790 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934790 SCANS=1009 40.0471 19.860001 40.055801 23.09 40.118099 20.120001 40.1385 20.84 40.144699 18.73 40.1745 19.48 40.198799 22.700001 40.216202 19.209999 40.265999 22.440001 40.287498 21.809999 40.292999 19.629999 40.3008 18.299999 40.314602 19.959999 40.3162 25.889999 40.3246 26.49 40.326199 24.540001 40.329201 19.780001 40.330799 39.400002 40.350101 22.16 40.353298 26.309999 40.366001 21.67 40.380402 21.84 40.393101 22.48 40.443401 20.52 40.4496 21.059999 40.453602 21.219999 40.472801 21.190001 40.4743 23.25 40.478001 22.42 40.4967 22.17 40.497601 20.559999 40.506401 24.82 40.5126 25.16 40.513802 19.450001 40.522099 21.15 40.528801 19.950001 40.5373 23.219999 40.546299 20.77 40.617802 21.690001 40.660301 20.23 40.672699 20.139999 40.7174 20.84 40.721199 18.450001 40.729 20.67 40.748501 20.73 40.759701 22.469999 40.7654 23.59 40.769501 20.629999 40.803001 22.43 40.839802 22.049999 40.856998 25.27 40.869801 21.379999 40.870899 20.92 40.886299 20.41 40.920502 24.389999 40.934399 104.139999 40.939602 21.98 40.940899 21.82 40.945702 19.469999 40.990501 22.709999 40.996799 23.51 41.0 23.690001 41.008701 26.24 41.038898 155.899994 41.0429 20.370001 41.080799 23.120001 41.089199 28.48 41.1059 20.690001 41.113701 22.27 41.145802 21.43 41.149799 18.25 41.151798 24.76 41.171398 20.780001 41.243999 22.799999 41.266602 21.25 41.275101 20.27 41.278198 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166.360001 22.73 166.489594 22.1 166.557297 31.639999 166.766205 24.459999 166.826294 24.950001 167.088303 20.610001 167.106094 24.73 167.125702 1186.75 167.156097 23.450001 167.263107 27.77 167.664795 21.889999 167.686096 24.1 167.882401 23.440001 168.371201 21.309999 168.439301 21.42 168.530304 24.68 168.883408 24.370001 168.9095 23.93 169.026199 24.940001 169.166504 26.120001 169.194 26.24 169.265594 23.059999 169.367401 25.440001 169.591095 23.68 169.978394 25.709999 170.449799 24.059999 170.460007 22.99 170.624695 21.049999 170.6996 26.5 170.706894 31.51 170.814606 24.370001 171.078293 26.440001 171.2211 29.32 171.236206 23.23 171.242798 24.07 171.603806 27.02 171.701294 22.75 172.188797 22.719999 172.257797 71.93 172.597504 24.620001 173.146606 25.57 173.610107 24.440001 173.683395 24.379999 173.697998 23.190001 173.709396 27.280001 173.7771 24.200001 173.848297 24.07 173.966095 23.530001 174.037292 23.18 174.433105 21.49 174.854202 20.57 174.923294 26.15 175.046097 25.870001 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198.106705 22.09 198.450394 29.459999 198.574203 24.41 198.966003 21.27 199.041901 24.59 199.631393 29.08 199.764206 22.52 199.840195 23.190001 199.940002 24.65 200.203995 25.26 200.518997 25.370001 200.938004 24.959999 201.089096 23.17 201.306107 24.639999 201.952896 22.879999 202.116699 22.389999 202.255096 47.360001 202.372604 21.24 202.517899 23.030001 202.6371 56.759998 202.778305 22.17 203.247299 22.139999 203.317703 25.219999 203.9897 23.18 204.367798 25.860001 204.396393 27.129999 204.646393 25.23 204.869003 21.98 205.115601 26.219999 205.389008 22.59 205.430603 22.200001 205.449707 23.17 205.557495 25.48 206.356506 22.299999 207.065002 17093.929688 207.225906 23.950001 207.296204 25.18 207.524307 25.780001 207.927795 23.290001 208.006302 22.1 208.234497 22.799999 208.305405 23.77 208.483597 21.66 208.536194 28.790001 208.564194 22.219999 208.709396 23.969999 208.773895 24.66 209.048996 28.290001 209.112305 21.99 209.367905 49.68 209.540298 47.380001 209.677902 22.27 209.851898 23.26 210.040497 22.700001 210.165695 25.07 210.460205 23.98 210.716095 24.32 211.321503 23.99 211.752106 28.18 211.916397 23.389999 212.036606 28.24 212.350296 22.23 212.867096 29.93 212.926895 23.629999 213.127396 25.059999 213.240799 25.58 213.311798 22.780001 213.519394 24.389999 213.891403 21.690001 214.392395 22.26 214.550903 22.57 214.804596 24.9 215.062698 26.52 215.4272 24.42 215.468796 24.52 215.539505 23.02 215.846603 24.379999 215.890396 25.1 216.090698 23.299999 216.274796 23.969999 216.420502 26.299999 216.785095 26.200001 216.812393 25.790001 216.861496 27.440001 216.970001 23.24 216.988495 24.59 217.003494 26.440001 217.034698 45.18 217.0914 23.040001 217.304199 23.950001 217.365005 24.6 217.906296 27.120001 218.020401 22.83 219.054398 23.25 219.487503 24.07 219.918304 23.370001 220.240204 23.200001 220.345093 20.969999 220.654495 22.82 221.880798 26.27 222.0522 23.59 222.287003 24.58 222.642807 22.52 222.714294 25.35 222.863098 26.440001 222.913406 46.43 223.332108 24.73 223.501999 27.92 223.769104 25.790001 223.860794 22.99 224.086807 23.08 224.255402 24.940001 224.564697 23.120001 224.661102 21.85 224.714905 23.530001 224.765701 21.02 225.306702 23.299999 225.327393 25.280001 225.633499 39.439999 225.955002 24.809999 226.308395 23.190001 226.429901 25.32 227.442703 24.440001 227.509293 23.18 227.837204 22.18 228.316696 32.91 228.639496 23.219999 228.691406 23.43 229.051804 25.4 229.288605 25.91 229.313095 24.51 229.532394 25.629999 229.597702 25.860001 229.730896 26.59 229.903595 23.610001 230.291 26.02 230.307693 47.299999 230.349503 23.84 230.617706 23.59 230.826996 24.950001 230.905502 21.93 231.279297 23.969999 231.391998 35.759998 231.647797 27.15 232.196198 23.809999 232.311203 25.540001 232.543304 22.299999 232.891693 31.26 232.961899 22.68 233.195801 21.01 233.397202 25.01 233.421997 26.67 233.466599 26.99 233.803802 24.870001 233.8759 27.18 233.969803 22.24 234.043198 24.049999 234.516296 21.950001 234.641006 23.059999 234.748901 23.67 235.172195 25.379999 235.635803 25.129999 235.672302 48.68 235.712006 27.889999 235.779907 24.9 235.846298 25.870001 235.962402 23.379999 236.460999 25.59 236.575302 31.43 236.922302 24.18 236.964996 24.889999 236.991898 23.57 237.118607 22.67 237.256805 22.25 237.300903 26.469999 237.352905 24.559999 237.652603 23.92 237.774597 24.24 238.141006 23.92 238.207397 23.4 238.559097 27.040001 238.575897 21.59 238.646301 29.82 238.669495 25.25 238.853897 24.02 238.940399 23.02 239.024994 28.309999 239.355698 27.709999 239.380005 23.219999 239.559906 21.42 240.322098 21.879999 240.766693 22.280001 240.927505 21.690001 241.440796 30.299999 242.040405 23.68 242.188599 24.030001 242.347595 21.5 242.3638 23.059999 242.448303 23.68 242.752396 23.57 242.789703 22.209999 242.850098 22.85 243.101501 953.830017 243.256805 23.040001 243.677902 30.93 243.866196 22.040001 244.481201 27.0 244.518097 24.860001 244.832993 129.009995 244.961304 22.18 245.080093 26.040001 245.102097 24.950001 245.207397 27.77 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22.42 263.080994 27.719999 263.583405 22.65 263.651703 27.84 264.526215 28.120001 264.767212 64.290001 264.794098 24.280001 264.884796 22.93 264.978699 23.49 265.47049 22.98 265.606293 27.309999 265.706207 23.870001 266.270508 22.280001 266.468811 23.67 266.537506 29.719999 266.827209 24.57 267.562714 23.34 268.358887 22.9 269.633087 23.32 270.105408 50.630001 271.164093 26.780001 271.224915 26.58 271.463287 177.899994 271.511292 22.0 271.528809 47.75 272.266907 25.620001 272.475006 25.1 272.531586 26.950001 272.735291 28.219999 272.974213 22.57 273.26181 45.07 273.458496 22.309999 274.388794 27.08 275.093414 24.93 275.530792 25.68 276.357208 26.549999 276.419586 27.709999 276.473999 75.43 276.64679 24.48 276.854309 24.610001 277.028809 23.34 277.409393 27.379999 278.169098 24.190001 278.372986 28.219999 278.580597 24.01 278.909088 23.200001 279.244598 21.76 279.320099 24.4 279.365387 27.42 279.987488 23.18 280.053589 24.84 280.315002 23.129999 280.653198 22.5 280.757385 24.879999 281.143707 23.799999 281.416687 23.1 281.496796 24.27 281.701996 49.790001 281.803314 23.440001 283.096802 22.32 283.120789 28.85 283.433594 25.49 283.546509 28.299999 285.236786 21.93 285.657013 21.75 285.818207 24.93 286.005493 25.16 286.35321 21.459999 286.774414 24.190001 286.899109 23.26 287.087006 24.15 287.124786 24.73 287.155792 24.34 287.359589 24.43 287.510986 29.5 288.355011 23.940001 288.931488 28.719999 289.062195 22.959999 289.139496 25.459999 289.232697 47.389999 289.316803 27.0 289.553589 124.290001 290.061615 24.200001 290.269989 25.76 290.349213 23.379999 290.733002 24.389999 291.076813 23.57 291.525909 25.01 291.94751 27.129999 292.024994 28.120001 292.576904 25.08 292.957886 24.85 293.167908 23.139999 293.386993 28.59 294.196014 26.129999 294.223511 23.049999 294.260101 24.120001 294.760986 24.809999 294.902008 24.639999 295.230194 46.240002 295.608612 24.1 296.220306 21.860001 296.443512 46.330002 296.562286 23.639999 296.614105 29.280001 296.65509 51.330002 296.708191 24.93 296.925995 47.419998 297.189301 26.469999 297.79129 25.77 298.312012 23.809999 298.483612 47.450001 299.383301 24.719999 299.745605 22.35 299.883087 26.370001 300.053497 24.440001 300.302307 29.17 300.744385 53.75 301.016907 28.110001 301.395905 21.950001 301.477203 28.790001 302.174896 90912.140625 302.212189 70.260002 302.517914 22.17 303.179108 1230.709961 303.976013 25.25 304.107788 26.9 304.708405 25.08 304.858612 26.209999 304.978485 23.290001 305.668091 28.530001 305.827301 23.43 306.593201 203.179993 306.703094 24.73 307.056305 24.059999 307.139496 25.0 307.279602 24.379999 308.841187 24.860001 308.876099 22.41 309.133911 26.629999 309.221985 22.85 310.111298 23.42 310.798096 21.98 311.03421 22.950001 311.258209 24.4 311.294495 30.059999 312.095795 51.34 312.712891 23.02 END IONS BEGIN IONS TITLE=CCMSLIB00013934791 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dobutamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934791 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934791 SCANS=1010 40.0224 23.629999 40.0564 19.91 40.084099 26.360001 40.086201 25.870001 40.0919 25.17 40.104099 24.85 40.1152 27.77 40.139702 25.24 40.154301 20.860001 40.1926 21.280001 40.2076 21.41 40.2435 22.41 40.2584 21.34 40.262402 20.32 40.2696 20.129999 40.2729 19.940001 40.283798 25.77 40.285 20.690001 40.3461 21.73 40.359901 20.77 40.373798 26.719999 40.379002 22.690001 40.4422 24.469999 40.465302 24.09 40.530998 20.049999 40.549198 21.76 40.559502 21.49 40.568802 22.879999 40.621201 22.969999 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233.679596 25.690001 234.016098 45.779999 234.146896 23.74 234.394104 27.219999 234.435501 22.549999 234.589996 26.17 234.830093 26.73 235.204803 28.59 235.257797 24.98 235.380005 48.080002 235.425507 22.780001 235.693497 23.870001 235.8246 27.98 235.996094 24.629999 236.304199 25.370001 236.725601 26.59 236.741196 25.58 237.011505 24.940001 237.609604 26.700001 237.766403 25.309999 238.026306 22.629999 238.097198 25.34 238.457306 23.709999 239.097595 50.189999 239.339096 51.529999 239.430801 256.519989 239.853897 21.99 240.006104 23.200001 240.220505 42.610001 240.281693 22.74 240.4897 25.809999 240.8423 25.950001 241.137497 24.549999 241.450897 23.99 241.499496 20.969999 242.170105 23.5 242.566299 22.0 242.809296 23.73 242.848694 26.27 243.000198 22.459999 243.294296 23.74 243.367096 24.639999 243.525497 26.59 243.874802 24.6 244.092102 25.379999 244.5336 25.18 245.593002 23.68 246.284302 23.82 246.330505 27.17 246.709198 27.16 246.870499 25.33 247.790207 23.719999 247.859695 25.1 248.006897 22.65 248.128403 24.110001 248.310501 25.41 248.628296 26.07 248.756805 29.530001 248.865005 50.330002 248.965698 23.450001 249.189804 23.09 249.414398 23.35 249.498993 22.91 249.591904 24.48 249.874298 24.9 250.134293 70.410004 250.589096 48.599998 250.850204 27.469999 250.933197 26.17 251.610992 24.73 251.726501 22.049999 252.238098 23.540001 252.4655 52.360001 252.832199 46.880001 252.906601 25.280001 253.014496 24.16 253.170395 58.330002 253.2258 22.33 253.250198 47.599998 253.2789 25.1 253.334 24.16 253.426804 25.51 253.536606 76.099998 253.849396 22.450001 254.0047 27.52 254.049896 22.15 254.320908 26.870001 254.408203 26.809999 254.873306 26.450001 255.085907 26.290001 255.319 22.51 255.420593 23.719999 256.163391 27.66 256.357086 25.110001 256.988403 25.49 257.210114 24.719999 257.840302 23.620001 258.165192 52.060001 258.736511 22.85 258.802185 24.530001 258.911987 25.959999 259.589905 26.51 259.7995 104.440002 259.983887 24.389999 260.2005 29.33 260.417114 25.709999 260.555695 27.41 260.97171 23.290001 261.094391 22.48 261.460907 23.99 261.519806 21.200001 261.848511 24.530001 261.880615 25.16 262.004089 25.66 262.049805 28.01 262.088196 21.5 262.457092 27.4 262.539612 24.540001 263.768402 23.440001 264.021606 22.1 264.71759 26.610001 264.807892 25.540001 265.645691 26.299999 265.831696 25.17 266.743713 23.959999 266.795502 26.959999 267.673004 27.190001 267.878601 49.299999 267.986603 24.450001 268.302612 27.889999 268.439301 23.65 268.779785 24.23 268.990692 193.259995 269.276093 26.969999 269.444 24.98 269.746887 25.32 270.215698 24.51 270.428986 22.34 270.678589 121.849998 270.791901 23.540001 271.267792 22.969999 271.382996 23.809999 271.650513 23.1 272.002197 22.459999 272.218994 22.200001 272.474915 20.639999 272.559113 26.41 273.230286 25.52 273.443909 23.440001 273.609314 26.09 274.139313 22.049999 274.337311 26.040001 274.384308 25.77 274.46109 25.209999 274.491486 24.27 274.921204 23.799999 276.266296 23.860001 276.519592 23.870001 276.727386 27.690001 276.856415 25.549999 277.330902 22.4 277.472504 24.82 277.494812 20.67 277.731995 44.610001 277.866394 26.99 277.910614 23.610001 278.136688 24.940001 278.835602 50.380001 279.045502 24.92 279.153015 24.870001 279.175812 50.490002 279.214813 22.700001 279.340912 24.26 280.071808 25.559999 280.368805 23.52 280.602509 27.530001 280.642914 23.049999 280.9216 29.6 281.123413 23.93 281.157288 23.969999 281.190002 30.049999 281.27359 23.17 281.946106 25.440001 282.575592 30.360001 282.600098 72.919998 282.725311 22.959999 282.770386 23.280001 282.872101 23.52 283.900513 33.0 284.461609 25.24 284.801605 27.709999 284.837494 24.139999 285.009003 23.889999 285.082886 23.889999 285.476288 24.129999 285.87439 22.73 285.897308 27.66 286.096588 29.139999 286.123199 22.6 286.186096 25.290001 286.235809 24.83 286.691711 22.99 287.715607 23.85 287.741791 21.48 288.056488 22.879999 288.440613 43.220001 288.645386 24.450001 288.866394 23.98 289.138 53.16 289.579407 22.66 289.917389 24.219999 290.769012 28.82 291.047211 26.110001 291.183899 22.860001 292.270905 23.389999 292.394409 22.360001 292.797211 24.299999 293.060303 21.870001 293.218201 22.6 293.476288 21.790001 293.724792 26.23 294.601196 23.5 295.27829 26.42 295.860992 22.52 295.914612 23.59 296.168304 28.75 296.603394 52.470001 296.654297 23.35 296.848999 30.09 296.945099 23.309999 297.464905 27.66 298.604309 49.580002 298.707001 24.07 298.956696 23.610001 299.339111 46.650002 299.467407 28.110001 299.788391 27.77 300.362793 26.639999 300.880005 22.17 300.985107 27.16 301.105286 24.190001 301.587891 21.9 301.860901 49.470001 301.922089 25.77 302.174591 114.900002 302.624115 24.65 303.151093 21.129999 303.78299 24.110001 303.888397 24.23 304.022308 25.41 304.059814 22.68 304.507996 47.939999 304.556885 22.200001 304.578491 24.5 304.876587 24.66 304.950104 22.76 305.006409 27.030001 305.032501 24.190001 305.225586 47.509998 305.628387 29.559999 306.164886 23.73 306.328705 23.690001 307.003998 27.5 307.112213 23.66 307.269409 23.530001 307.355194 24.26 307.510498 24.66 307.605286 25.299999 308.27301 27.66 308.306213 23.57 308.456604 23.719999 308.542511 28.02 308.65979 24.23 308.975311 24.139999 309.291107 24.620001 309.328186 48.630001 310.151886 23.15 310.28421 49.650002 311.723114 23.17 311.894196 24.059999 312.130615 22.969999 312.407806 190.179993 312.825195 21.700001 312.921997 24.73 END IONS BEGIN IONS TITLE=CCMSLIB00013934792 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dobutamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934792 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934792 SCANS=1011 40.002499 28.969999 40.0298 22.49 40.039799 19.389999 40.084 22.950001 40.1348 22.469999 40.143101 21.389999 40.157299 20.02 40.164101 20.639999 40.199699 20.17 40.200199 138.240005 40.202702 22.030001 40.355598 19.01 40.3578 20.24 40.4207 22.82 40.428101 21.65 40.477501 21.42 40.493698 22.93 40.504002 24.07 40.522999 20.52 40.526501 20.389999 40.546501 20.18 40.5527 24.389999 40.5718 19.73 40.577801 21.93 40.592899 23.549999 40.612202 22.99 40.6343 20.799999 40.6674 23.48 40.679001 21.950001 40.715099 19.91 40.718102 26.66 40.730701 31.18 40.751499 22.26 40.766399 19.129999 40.7813 20.200001 40.784 20.280001 40.813202 20.08 40.8158 23.959999 40.820999 21.66 40.8269 19.110001 40.865601 19.68 40.866199 103.209999 40.878799 23.08 40.956501 20.959999 40.978802 22.77 41.002201 18.290001 41.005402 21.75 41.0266 23.9 41.0387 369.160004 41.061699 23.870001 41.0905 27.59 41.166599 24.200001 41.195999 20.24 41.207401 23.07 41.227901 21.32 41.234001 21.379999 41.237 21.620001 41.240398 21.860001 41.2509 21.26 41.251701 21.85 41.2621 21.860001 41.274502 24.040001 41.2901 19.030001 41.2948 21.190001 41.300499 21.85 41.305901 20.110001 41.319401 20.66 41.3293 24.42 41.340199 20.99 41.366699 21.629999 41.387798 22.01 41.404099 27.24 41.4216 23.65 41.5107 20.280001 41.514599 22.52 41.514999 18.040001 41.524899 22.4 41.5518 43.549999 41.5718 20.440001 41.598301 23.799999 41.604 21.93 41.617599 23.190001 41.6236 20.42 41.636799 19.48 41.649502 20.75 41.657299 18.049999 41.660099 22.200001 41.662201 22.58 41.680698 21.15 41.683601 19.49 41.699799 22.07 41.710602 19.889999 41.712898 27.42 41.733002 20.98 41.753399 21.33 41.779499 20.639999 41.781898 24.26 41.788898 23.719999 41.817101 21.540001 41.8419 22.059999 41.844898 23.610001 41.856701 20.5 41.9394 23.6 41.945999 23.91 41.964199 21.48 41.982498 23.889999 41.999298 23.620001 42.000099 21.870001 42.011101 24.65 42.018002 21.959999 42.023201 21.93 42.056301 19.549999 42.075298 22.049999 42.081501 20.91 42.083302 19.959999 42.128101 20.73 42.156601 74.860001 42.173401 21.6 42.181599 23.43 42.182499 21.51 42.197498 20.870001 42.237499 21.16 42.259998 21.07 42.2813 19.879999 42.288101 22.870001 42.295601 19.379999 42.296902 20.690001 42.313801 21.780001 42.3578 19.32 42.359798 23.190001 42.3741 20.49 42.390301 20.77 42.414902 19.870001 42.417099 24.870001 42.4398 24.059999 42.521599 22.83 42.551399 24.879999 42.555698 20.0 42.570801 21.190001 42.623299 21.35 42.627602 19.040001 42.634201 20.27 42.649101 22.139999 42.659 22.879999 42.673698 25.6 42.705399 19.540001 42.7225 22.26 42.747799 21.809999 42.763699 22.15 42.7864 19.57 42.792 24.290001 42.803799 20.01 42.842999 20.09 42.856899 20.66 42.8619 26.530001 42.891998 23.879999 42.904499 19.52 42.926201 29.27 42.9356 18.98 42.9543 23.07 42.956501 21.34 42.9846 19.35 43.009701 21.700001 43.017799 1085.209961 43.025501 21.67 43.058899 24.540001 43.0658 21.98 43.097099 25.75 43.106098 20.950001 43.107399 19.790001 43.1199 21.18 43.1227 23.52 43.128101 21.110001 43.221298 19.120001 43.309299 22.34 43.311401 23.719999 43.360802 21.549999 43.365398 18.32 43.457699 23.35 43.4758 25.690001 43.5 20.370001 43.529598 19.690001 43.534401 25.41 43.5518 21.200001 43.6064 19.299999 43.624298 21.99 43.632198 21.07 43.673599 20.870001 43.680401 22.049999 43.681801 22.549999 43.695301 19.360001 43.7416 20.459999 43.756302 20.83 43.758999 19.059999 43.765301 20.74 43.7766 21.33 43.789501 20.34 43.799198 154.729996 43.814999 20.969999 43.8256 20.43 43.853802 22.440001 43.859798 21.360001 43.882401 44.869999 43.889599 23.65 44.001499 22.67 44.011902 20.129999 44.018501 21.34 44.105598 25.379999 44.108002 22.0 44.132401 30.030001 44.138199 22.379999 44.1605 21.780001 44.2075 21.690001 44.2878 22.07 44.321499 20.5 44.328499 23.790001 44.328999 21.27 44.330399 23.52 44.342499 24.73 44.344002 22.120001 44.3703 20.75 44.390301 20.190001 44.391998 25.24 44.428398 23.18 44.449402 115.519997 44.458801 23.74 44.495602 23.52 44.5065 29.360001 44.508701 20.4 44.620998 25.379999 44.634899 20.74 44.6422 21.120001 44.657001 19.809999 44.6973 20.030001 44.7089 20.85 44.725899 24.879999 44.7314 19.059999 44.765999 22.27 44.7822 21.280001 44.798698 23.65 44.8619 21.889999 44.863499 20.59 44.948399 22.540001 44.977299 24.290001 44.9977 28.65 45.033298 74.900002 45.036301 24.41 45.058899 112.75 45.119999 23.08 45.126801 115.730003 45.1469 24.41 45.1605 20.280001 45.181999 22.299999 45.236099 20.57 45.236801 21.190001 45.242401 20.889999 45.2505 20.18 45.271801 19.700001 45.272301 23.790001 45.327801 19.889999 45.403198 19.690001 45.415298 23.9 45.433498 21.860001 45.4519 20.309999 45.482899 22.98 45.497898 22.15 45.506599 21.1 45.521099 19.870001 45.544201 20.530001 45.571301 19.76 45.619801 21.24 45.620899 19.709999 45.626598 21.360001 45.669498 18.51 45.687 22.57 45.706001 25.959999 45.7356 21.27 45.737598 23.59 45.748798 19.959999 45.7537 21.690001 45.767502 20.98 45.772499 48.82 45.785 23.040001 45.840401 21.780001 45.8507 20.07 45.8554 23.469999 45.8876 22.58 45.8988 20.559999 45.9058 23.75 45.913601 89.699997 45.9389 21.709999 45.941101 23.030001 45.950699 28.540001 45.953701 24.75 45.974602 20.889999 45.981701 22.82 45.9911 23.040001 46.029301 23.57 46.036201 22.459999 46.039902 20.700001 46.058498 21.709999 46.074799 21.639999 46.081699 24.34 46.1366 41.349998 46.145199 19.35 46.151501 23.809999 46.1633 22.459999 46.1912 26.299999 46.210201 23.85 46.238499 23.34 46.271599 22.290001 46.344398 21.280001 46.354599 21.35 46.365398 43.490002 46.389702 22.559999 46.402802 24.959999 46.412498 20.530001 46.4482 24.879999 46.4781 23.440001 46.527901 24.33 46.541199 22.030001 46.5564 27.110001 46.574902 22.98 46.5811 23.889999 46.601601 19.77 46.6194 21.25 46.623501 20.290001 46.6278 46.959999 46.631599 20.719999 46.648399 20.4 46.6562 23.74 46.7351 20.360001 46.7565 24.030001 46.777401 21.42 46.7826 20.440001 46.799999 21.950001 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20.940001 47.945499 21.42 48.002998 20.93 48.161598 19.709999 48.1814 19.65 48.236599 21.23 48.247799 24.1 48.2752 87.650002 48.312302 19.09 48.3325 23.98 48.3881 21.17 48.426201 22.59 48.439499 19.530001 48.452202 22.43 48.510201 24.41 48.5257 22.700001 48.529999 23.68 48.536701 22.959999 48.549198 41.450001 48.5564 23.67 48.561401 20.629999 48.584 22.440001 48.599201 22.879999 48.599899 21.42 48.605701 77.57 48.6157 21.799999 48.620602 22.190001 48.666199 20.879999 48.6772 21.639999 48.680801 21.57 48.709499 23.15 48.744499 24.030001 48.776199 21.25 48.804298 22.02 48.816399 24.309999 48.829899 23.389999 48.853802 20.27 48.855499 23.209999 48.879902 22.26 48.893002 22.110001 48.913601 21.639999 48.915901 22.15 48.920898 20.530001 48.9286 23.09 48.945599 21.440001 48.950699 23.049999 49.013199 24.09 49.042099 26.629999 49.0676 24.18 49.124401 20.129999 49.127602 23.07 49.1698 20.24 49.187302 22.379999 49.189899 20.41 49.212898 21.16 49.244999 46.470001 49.323601 21.209999 49.359798 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175.093796 31.959999 175.136002 26.68 175.172897 25.629999 175.219299 23.530001 175.540695 50.25 176.032303 20.860001 176.069504 22.809999 176.119904 23.620001 176.177902 23.049999 176.305603 26.66 176.479599 24.139999 176.486893 20.969999 176.497406 23.809999 176.555695 26.299999 176.686203 47.080002 176.835495 24.540001 176.954605 27.030001 176.968094 23.690001 177.001297 24.059999 177.054596 814.830017 177.166702 22.59 177.682007 25.120001 177.939301 27.34 177.9534 22.959999 178.2397 23.52 178.477707 23.34 178.867401 23.41 179.0 26.120001 179.278595 24.059999 179.567703 24.43 179.692596 27.700001 179.711899 27.33 179.727295 24.43 179.858093 22.41 179.8862 23.049999 180.047806 28.190001 180.109207 22.18 180.121994 26.26 180.260101 24.99 180.270096 22.620001 180.964493 21.48 181.401596 26.870001 181.550293 24.639999 181.610901 23.93 181.622498 25.17 181.669403 24.02 181.783997 23.309999 181.829498 22.16 182.042496 25.73 182.175705 24.65 182.455505 48.34 182.463501 28.51 182.5923 24.68 182.606293 22.65 182.731201 24.25 182.778595 23.370001 182.946899 27.68 182.981201 23.82 183.003204 25.559999 183.027695 22.52 183.207199 23.68 183.339401 22.92 183.572296 22.5 183.758698 23.33 183.972397 26.67 184.326294 56.759998 184.682495 25.02 184.848694 26.190001 185.161896 25.950001 185.232498 23.27 185.301407 24.75 185.469193 29.549999 185.593506 24.620001 185.658295 25.98 185.850204 25.809999 186.067596 23.48 186.116104 22.73 186.488297 27.860001 186.619202 22.08 187.016495 25.129999 187.238297 24.049999 187.432907 27.93 187.813095 22.68 187.868896 21.9 187.947998 22.360001 188.141693 39.119999 188.216995 46.900002 188.3367 49.0 188.517197 24.049999 188.608307 24.709999 188.717102 22.34 188.809006 21.389999 189.465393 26.93 189.934402 23.82 190.543304 24.719999 190.800797 23.049999 190.881897 30.6 190.965195 24.52 191.0009 21.940001 191.098007 23.379999 191.149002 28.85 191.191406 23.83 191.319397 24.09 191.338104 23.969999 191.415207 23.719999 191.509293 21.42 191.929199 30.629999 192.000107 25.120001 192.641602 22.02 193.173996 25.049999 193.208405 21.790001 193.308304 24.5 193.346893 23.639999 193.365906 27.35 193.5495 20.969999 194.072906 23.15 194.109406 24.610001 194.134506 20.92 194.317398 26.27 194.678299 24.33 195.014404 22.73 195.099899 24.43 195.219803 25.559999 195.515106 24.200001 195.524094 26.299999 195.789902 25.58 195.906296 23.610001 196.045303 23.219999 196.698502 25.469999 196.739899 25.969999 196.888702 22.120001 196.911499 24.309999 196.923904 27.93 197.429596 49.189999 197.670395 25.110001 197.729797 23.76 197.772705 23.870001 198.781494 25.83 198.894302 27.469999 199.156204 22.540001 199.234299 177.580002 199.327805 23.25 199.681 47.060001 199.908997 22.98 200.287903 24.9 200.395798 25.4 200.408295 32.700001 200.552597 29.299999 200.822495 29.440001 201.1418 21.49 201.536606 23.190001 201.825607 24.879999 202.080002 28.879999 202.548706 24.41 202.583694 24.9 202.6604 20.129999 202.723297 23.34 202.865204 20.98 202.939301 21.68 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212.479904 25.209999 212.714096 23.73 213.053406 22.66 213.382904 25.15 213.768997 47.98 213.963806 25.08 214.104996 25.18 214.136597 24.620001 214.252899 24.24 214.545303 25.02 214.574295 25.67 214.659805 27.68 214.790497 23.57 214.828598 23.049999 214.939697 22.85 214.979095 24.120001 215.226501 22.15 215.363495 21.16 215.593704 22.68 215.814301 25.43 216.211304 21.790001 216.459198 26.370001 216.8311 25.809999 216.862 24.82 216.919296 20.780001 216.969894 23.530001 217.396805 22.629999 217.543594 28.35 217.595795 23.83 217.752197 26.49 218.014099 22.15 218.083298 22.51 218.252899 23.290001 218.377899 47.529999 218.638 22.450001 218.794006 21.780001 218.8638 20.540001 218.930298 25.49 219.000198 23.83 219.134796 23.16 219.316696 22.58 219.350906 23.309999 220.229202 20.639999 220.552094 23.5 220.679794 21.950001 221.413605 23.26 221.737 25.08 221.906403 23.41 222.240906 22.75 222.378204 197.509995 222.649704 24.17 223.2043 25.99 223.282303 23.610001 223.355301 26.76 223.386307 22.67 223.457901 21.280001 223.548096 21.17 223.708496 26.07 223.843506 25.049999 224.066101 23.51 224.488495 27.27 224.580704 49.130001 225.088196 22.530001 225.874496 25.129999 226.132004 25.200001 226.835205 51.990002 226.956406 22.629999 227.004501 22.370001 227.0392 46.150002 227.060104 22.450001 227.603699 22.74 227.933594 27.639999 227.996201 22.809999 228.154404 22.879999 228.507797 22.77 228.536301 22.24 229.534607 24.290001 229.617096 27.459999 229.762299 23.01 229.787598 24.23 229.891998 22.82 229.908096 27.51 229.952103 24.51 230.041397 25.43 230.840698 28.860001 231.121994 29.59 231.225998 24.440001 231.325806 24.790001 231.854797 23.33 231.992599 23.639999 232.181503 24.290001 232.344696 23.110001 232.393997 24.549999 232.409607 22.360001 232.542892 25.07 232.828201 26.870001 233.387207 25.99 233.482498 23.23 233.897003 22.879999 233.989395 21.82 234.0327 58.48 234.316895 23.66 235.138794 48.380001 235.500702 26.08 235.724396 23.5 236.050705 22.66 236.3284 29.41 237.007401 24.07 237.318497 21.27 237.439697 24.23 237.651901 31.85 237.756897 25.200001 238.009399 52.549999 238.026001 22.780001 238.386505 24.01 238.564499 23.549999 238.757401 21.91 238.772797 22.280001 239.400406 21.99 239.662994 22.65 239.859604 23.809999 240.042603 24.280001 240.347595 26.84 240.575195 23.25 240.854004 23.67 241.060898 22.92 241.136597 28.51 241.498795 22.299999 241.911499 29.530001 242.285995 48.049999 242.399399 23.48 242.571106 25.389999 242.841202 25.18 243.187302 22.91 243.208694 21.950001 243.595505 24.629999 243.650299 25.540001 243.796707 24.059999 244.258301 96.809998 244.526093 23.540001 244.644699 24.290001 244.893204 44.919998 245.035507 21.0 245.101395 21.77 245.175507 22.41 245.604294 24.639999 245.707993 27.07 245.914703 22.969999 246.334 25.59 246.408203 21.6 246.478394 24.440001 246.570297 22.629999 246.625 24.34 246.741699 23.42 246.8349 24.879999 246.901703 26.74 247.061203 23.379999 247.228699 23.23 247.309402 47.369999 247.801804 23.02 248.479294 24.09 248.520706 24.98 248.613495 22.58 248.692505 25.129999 248.9505 27.209999 249.433807 28.1 249.523804 24.530001 249.777298 22.4 249.815201 23.09 249.981201 21.98 250.138306 23.889999 250.158798 22.629999 250.177307 48.57 250.230499 24.200001 251.048294 26.440001 251.253799 24.52 251.434296 24.66 251.498596 24.48 252.094894 27.35 252.325302 28.889999 252.697906 22.4 253.035507 53.330002 253.367493 23.280001 253.507095 21.85 253.541199 46.349998 253.615799 22.540001 253.654495 21.290001 253.685593 20.9 253.794296 23.85 253.914795 21.639999 254.595795 50.720001 255.345306 24.42 255.393494 21.67 255.429504 24.190001 255.526199 22.969999 255.806 23.85 256.177612 25.26 256.351593 21.98 256.423187 26.549999 256.820404 26.700001 257.370087 25.629999 257.485413 22.950001 258.395203 23.83 258.508698 23.940001 258.84259 24.9 259.57959 29.969999 259.662415 23.9 259.718414 26.870001 260.049194 27.15 260.612213 25.190001 260.6633 22.51 261.143311 21.99 261.437988 21.290001 261.643402 23.709999 261.800903 24.620001 261.833588 23.24 261.911713 21.59 261.979614 23.690001 262.089386 23.93 262.697906 30.09 262.947815 22.309999 262.973389 27.07 263.265503 24.559999 263.875702 23.41 264.525391 26.73 264.686707 23.49 265.237701 25.93 266.052399 23.48 266.462891 28.08 266.516602 27.41 266.536499 24.799999 266.914886 27.82 267.079102 23.969999 267.516113 23.77 267.973389 23.120001 268.405396 22.889999 268.728394 23.25 269.049988 22.809999 269.342285 28.190001 269.57309 31.52 269.623688 23.23 269.962311 24.450001 271.820099 22.93 271.846313 25.09 272.165314 25.07 272.727692 26.700001 273.225494 23.719999 273.491608 21.700001 273.511688 23.42 273.587585 28.610001 273.692596 23.75 273.856415 27.780001 273.959686 132.059998 274.095215 21.860001 274.1203 23.299999 275.111389 23.43 275.688904 25.58 276.203308 25.74 276.444702 24.860001 276.511597 26.75 276.685699 23.940001 277.002014 21.120001 277.513214 27.9 277.817413 23.110001 277.973999 25.75 278.106812 24.73 278.795105 28.209999 280.322601 26.26 280.44519 24.559999 280.603607 24.82 280.657593 26.059999 280.880493 21.26 280.934204 24.41 281.119507 25.5 281.244202 22.75 281.336304 22.940001 281.442291 25.84 281.877991 22.52 281.959595 25.049999 282.169708 25.01 283.537811 21.16 283.568787 24.24 284.126709 30.129999 284.345398 28.91 284.502808 29.059999 285.246704 23.139999 285.357513 25.18 285.822998 22.26 286.052094 25.4 286.706787 29.41 287.244812 22.83 288.144409 25.360001 288.645599 25.02 289.410614 24.18 289.616089 24.299999 289.919708 23.389999 290.461792 25.51 290.816498 22.74 290.956207 23.16 291.188904 24.83 291.558594 22.1 291.637604 25.23 292.066711 24.360001 292.512299 22.870001 292.711487 22.809999 293.979187 24.040001 294.033813 23.110001 295.151093 23.469999 295.793396 26.629999 295.996307 30.92 296.461609 23.01 296.652588 27.040001 296.672302 23.799999 297.518097 24.459999 298.151489 24.940001 298.184814 28.99 298.269989 28.75 298.556793 22.280001 298.683014 26.370001 298.715607 28.129999 298.935486 24.6 299.110504 24.719999 299.566315 25.4 299.62381 23.549999 299.683289 22.559999 300.430603 23.950001 300.471313 24.860001 300.505615 23.129999 300.734589 99.349998 300.846313 24.780001 300.942108 28.82 301.110809 23.120001 301.561493 25.77 301.964111 22.870001 302.111206 21.370001 302.224792 26.24 302.354401 23.16 302.914886 25.4 303.210205 26.549999 304.033386 23.780001 304.2724 23.91 304.351196 20.459999 304.538513 24.610001 305.920105 22.290001 306.068604 22.790001 306.228088 28.92 306.533997 24.209999 306.610413 23.18 306.661285 32.119999 307.664215 28.690001 307.708099 23.389999 307.967987 32.0 308.084503 21.18 308.376312 30.77 308.457886 24.15 308.758392 24.83 309.430115 24.67 310.246002 23.08 310.316803 24.690001 310.402588 23.91 310.590912 24.280001 310.837006 21.639999 311.639801 26.049999 311.753387 26.41 312.443115 30.469999 312.477509 28.309999 312.664703 23.299999 END IONS BEGIN IONS TITLE=CCMSLIB00013934793 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dobutamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934793 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934793 SCANS=1012 40.0369 23.76 40.082901 26.280001 40.112999 21.49 40.1814 24.66 40.182701 26.959999 40.2243 23.18 40.269001 20.91 40.269798 25.77 40.3009 23.049999 40.304298 25.559999 40.351501 20.040001 40.374401 21.75 40.386299 23.049999 40.399399 20.5 40.4104 26.07 40.416698 25.629999 40.420399 20.459999 40.425701 19.129999 40.427799 21.58 40.445301 26.059999 40.4683 24.690001 40.549 21.620001 40.597198 23.85 40.601299 25.200001 40.622898 21.889999 40.641701 20.559999 40.6903 26.82 40.703602 19.059999 40.801102 112.389999 40.828602 22.1 40.838902 23.75 40.841801 18.02 40.865601 21.91 40.871101 21.540001 40.8936 20.5 40.894199 21.450001 40.942001 22.469999 40.969299 21.530001 40.972599 21.18 40.980801 25.07 41.0 19.870001 41.004799 19.91 41.0107 21.07 41.023998 20.940001 41.038502 941.429993 41.0476 20.950001 41.055599 22.16 41.078999 19.950001 41.091202 21.18 41.102501 20.790001 41.106201 165.220001 41.1376 25.040001 41.1777 23.58 41.180401 19.139999 41.1912 19.93 41.200901 19.93 41.2108 21.52 41.240101 18.33 41.262402 27.860001 41.269699 27.120001 41.292999 19.559999 41.2994 22.16 41.340401 21.940001 41.3773 20.65 41.384102 17.75 41.3904 20.91 41.3918 23.780001 41.396702 21.74 41.425301 21.0 41.429001 18.91 41.432701 26.969999 41.437199 24.59 41.441502 21.790001 41.482101 24.049999 41.499298 26.469999 41.503201 24.049999 41.515598 20.540001 41.526001 22.98 41.5378 21.719999 41.553501 23.48 41.555599 19.709999 41.564602 25.290001 41.569599 20.24 41.5797 21.209999 41.5881 21.360001 41.588902 23.940001 41.592701 18.940001 41.5998 22.59 41.641998 20.200001 41.707401 22.18 41.709301 20.0 41.7104 19.67 41.729698 24.120001 41.733601 21.66 41.746399 26.84 41.749298 20.33 41.776199 22.209999 41.861599 21.200001 41.871498 19.280001 41.8829 22.9 41.937401 23.35 41.960499 24.02 41.988201 25.43 41.998299 20.34 42.016499 21.370001 42.024101 19.9 42.033901 48.959999 42.040401 22.73 42.0467 24.139999 42.077301 22.709999 42.1012 22.799999 42.106998 24.58 42.134399 20.73 42.144501 21.26 42.155201 22.35 42.166698 20.66 42.167702 24.639999 42.179199 23.24 42.187698 28.309999 42.221001 20.059999 42.258801 19.91 42.261101 21.049999 42.2663 24.950001 42.286598 19.940001 42.305099 23.92 42.314899 22.440001 42.3283 22.059999 42.332699 22.690001 42.3755 21.040001 42.377399 23.540001 42.3815 21.0 42.3867 22.59 42.397499 20.32 42.441002 21.83 42.451199 20.700001 42.539501 20.51 42.540501 22.08 42.557899 23.84 42.562901 22.040001 42.566101 18.91 42.586399 20.120001 42.608799 21.059999 42.633801 20.0 42.660801 19.549999 42.668301 25.889999 42.683201 23.030001 42.722 25.040001 42.743698 23.98 42.763302 16.98 42.7696 23.559999 42.791302 20.139999 42.7925 23.110001 42.796101 20.139999 42.839699 18.92 42.868099 21.040001 42.8787 22.43 42.945202 23.620001 42.9618 22.5 43.011299 26.93 43.017799 1521.109985 43.021301 22.959999 43.035801 21.23 43.042999 19.700001 43.0448 20.57 43.057499 22.77 43.0755 22.690001 43.121101 21.43 43.1366 19.67 43.146999 22.17 43.189301 22.440001 43.202 17.5 43.2714 20.01 43.310501 22.389999 43.328201 22.620001 43.330101 23.440001 43.354801 25.370001 43.375801 21.129999 43.384102 23.559999 43.406799 23.09 43.441299 23.139999 43.503101 18.360001 43.508999 22.530001 43.521801 26.07 43.540798 23.92 43.541599 100.830002 43.553299 24.780001 43.5686 23.129999 43.6003 21.59 43.601002 24.799999 43.6021 20.110001 43.603001 21.280001 43.605999 23.77 43.637402 22.700001 43.640202 19.639999 43.665501 28.02 43.682301 19.59 43.687 22.25 43.6903 25.73 43.692001 21.459999 43.700699 21.01 43.7733 22.139999 43.773899 21.25 43.805302 21.02 43.810101 21.51 43.8181 20.309999 43.852402 21.68 43.864399 25.27 43.894199 19.889999 43.901901 23.780001 43.9249 20.26 43.927601 22.1 43.975201 22.700001 43.977001 22.08 43.9865 20.74 44.007301 25.27 44.026199 24.65 44.0494 27.65 44.054699 23.42 44.079601 22.92 44.109901 23.76 44.118301 20.92 44.1287 23.59 44.147202 25.68 44.1675 190.820007 44.1745 20.99 44.201099 23.219999 44.271599 23.23 44.3008 20.360001 44.3027 22.82 44.319401 21.299999 44.324799 21.83 44.331299 29.629999 44.3582 21.370001 44.389301 24.48 44.3979 24.389999 44.410599 22.940001 44.417599 22.370001 44.4244 25.02 44.4324 22.16 44.459202 23.299999 44.484798 23.09 44.4874 26.280001 44.496601 21.549999 44.510502 22.059999 44.5182 20.76 44.533501 19.67 44.535999 22.66 44.562199 20.860001 44.586201 22.41 44.5868 22.84 44.591702 29.639999 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48.1717 22.370001 48.1814 21.049999 48.186501 23.99 48.215401 28.469999 48.223701 19.370001 48.2313 20.219999 48.240002 20.93 48.2435 20.959999 48.249901 35.189999 48.2579 22.879999 48.264801 21.1 48.2756 26.1 48.276901 50.700001 48.2911 20.280001 48.331799 24.700001 48.344898 21.01 48.377701 20.15 48.3922 22.379999 48.411701 20.74 48.4347 21.83 48.483601 25.16 48.573601 22.49 48.603298 21.17 48.632 26.879999 48.643902 21.99 48.665901 21.040001 48.677799 26.940001 48.742401 23.68 48.768501 21.58 48.769199 21.91 48.783199 21.91 48.787498 28.43 48.789101 24.040001 48.797501 23.35 48.798 21.01 48.799702 24.559999 48.818199 19.82 48.852699 21.379999 48.8638 25.389999 48.878799 25.969999 48.8853 21.4 48.894199 23.07 48.980202 20.790001 48.9958 21.870001 49.041199 23.959999 49.0527 21.139999 49.081902 21.32 49.082901 23.83 49.096401 24.959999 49.134499 20.93 49.148602 25.700001 49.153702 24.18 49.158401 23.0 49.162601 25.549999 49.183601 21.969999 49.215099 21.620001 49.2183 21.950001 49.265301 22.59 49.268902 20.73 49.2882 21.92 49.290901 20.84 49.328999 27.77 49.342201 23.540001 49.342999 24.030001 49.356602 40.419998 49.382401 20.4 49.401901 20.92 49.439701 21.870001 49.483898 22.51 49.495602 25.84 49.5168 20.41 49.5205 20.690001 49.524799 21.85 49.527802 23.4 49.5513 25.98 49.555401 21.889999 49.590599 20.98 49.5914 22.459999 49.606098 23.389999 49.615299 22.16 49.631802 23.08 49.660999 23.940001 49.666401 19.59 49.676399 46.360001 49.683201 24.059999 49.722401 46.84 49.766602 22.969999 49.7761 42.799999 49.837399 21.700001 49.841301 20.389999 49.847698 19.370001 49.851898 19.700001 49.865898 21.360001 49.870399 22.23 49.889301 23.879999 49.912498 25.51 49.9175 21.75 49.9268 161.550003 49.927601 19.74 49.976898 18.93 50.008099 26.26 50.0145 22.35 50.015099 1650.880005 50.0574 25.59 50.060101 21.040001 50.0947 169.119995 50.1007 19.379999 50.103001 34.32 50.1259 24.99 50.1427 25.17 50.172798 21.82 50.177101 45.130001 50.1861 20.629999 50.223301 20.49 50.234001 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51.624401 21.26 51.625599 21.9 51.696499 20.629999 51.714901 22.08 51.747601 26.120001 51.7878 22.299999 51.798801 21.49 51.8498 23.26 51.859901 20.32 51.8764 22.43 51.9501 22.9 51.955002 21.799999 51.9641 45.060001 51.965 20.33 51.981602 20.98 52.0396 20.709999 52.09 20.620001 52.105701 25.02 52.161301 42.32 52.168999 43.419998 52.172699 48.259998 52.179699 23.93 52.1833 20.690001 52.194599 20.209999 52.2048 23.17 52.212502 22.370001 52.219002 22.700001 52.229599 20.700001 52.246399 55.169998 52.247398 20.02 52.290298 23.18 52.3027 25.030001 52.3242 26.059999 52.349499 28.17 52.402599 25.83 52.426399 22.57 52.427101 20.92 52.434799 21.43 52.450298 21.42 52.4674 108.309998 52.469398 26.34 52.477901 22.85 52.491901 22.98 52.512501 25.73 52.529202 22.030001 52.632599 84.599998 52.638 19.91 52.675098 20.57 52.6828 22.540001 52.687698 20.219999 52.777401 25.540001 52.820599 22.02 52.8274 28.440001 52.860298 22.01 52.892899 21.139999 52.916 25.639999 52.917099 7188.799805 52.917999 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223.129807 23.16 223.4608 23.360001 224.8228 24.620001 225.023895 24.870001 226.070007 23.4 226.114304 22.780001 226.260406 26.98 226.462906 35.360001 226.642807 31.52 227.169693 24.690001 227.214401 23.43 227.428696 26.82 227.512299 20.889999 227.765701 23.860001 227.885605 23.290001 228.5952 24.129999 228.691895 22.24 228.852707 24.01 228.984406 28.67 229.145996 26.639999 229.216599 22.5 229.306702 48.209999 229.380493 23.08 229.451096 24.33 229.690506 23.5 229.9785 25.219999 230.205399 27.85 230.372498 21.68 230.487793 28.129999 230.649307 28.32 230.670303 25.530001 230.734299 24.219999 230.914001 24.15 231.332504 26.17 231.375 21.799999 231.821396 24.709999 232.087402 28.059999 232.307297 22.82 232.683304 21.51 233.061798 23.700001 233.4021 24.639999 233.832108 27.1 233.942902 23.139999 234.306198 22.799999 234.407501 25.379999 234.527695 22.65 234.606094 28.02 234.910797 28.709999 235.821503 26.68 236.286606 51.32 236.331604 22.120001 236.535004 22.24 236.729507 25.82 236.957306 181.860001 237.195908 23.559999 237.420807 26.959999 237.436096 22.66 237.848801 22.73 239.035202 25.75 239.253799 21.110001 239.305801 28.040001 239.320908 23.32 239.361404 23.379999 239.487106 25.09 239.6185 25.059999 239.781494 29.34 239.831406 23.52 240.298599 27.219999 240.421494 27.34 240.658203 21.77 240.703293 27.700001 241.079193 25.23 241.102997 27.41 241.163696 22.809999 241.292404 23.85 241.374298 24.610001 241.641602 27.610001 242.371597 23.57 242.448593 22.33 242.783295 27.01 243.171799 20.709999 243.3358 35.77 243.871201 68.540001 244.361298 26.42 244.6996 26.42 244.894394 29.59 245.057007 23.77 245.097595 23.41 245.504593 29.120001 245.530106 22.84 245.678604 23.450001 246.160904 22.459999 246.291199 28.719999 246.496094 23.57 246.524994 22.98 246.669495 45.509998 247.192596 25.799999 247.319 26.68 247.379395 22.02 248.544601 27.700001 248.703796 24.450001 248.7556 52.080002 249.053696 21.93 249.311798 24.41 249.8116 21.4 249.985794 23.879999 250.236893 24.540001 250.378494 25.219999 250.757004 24.110001 251.115799 49.549999 251.280807 22.700001 251.563095 24.82 251.678604 25.700001 251.813995 26.84 252.057098 22.16 252.458893 73.050003 252.491699 24.110001 252.673996 28.23 252.759201 22.1 252.996399 21.99 253.056396 24.889999 253.242004 24.690001 253.370193 26.309999 253.966202 23.450001 254.212097 25.809999 254.598801 23.809999 254.677902 22.75 254.980194 28.940001 255.390396 24.1 255.485794 25.18 255.512497 21.459999 255.876007 22.440001 256.658997 28.1 257.010406 22.209999 257.232208 26.83 257.979492 28.08 258.785614 25.780001 258.998505 27.66 259.217499 28.93 259.285614 26.52 259.514893 22.48 259.555206 21.85 259.722107 22.709999 259.901611 22.66 260.276215 22.379999 260.934509 26.709999 261.64621 27.57 261.830109 24.280001 261.966095 22.379999 262.115692 23.99 262.358795 23.08 262.553497 23.889999 262.770905 28.219999 262.906189 22.0 263.048889 24.059999 263.148804 23.08 263.327911 24.5 263.506897 24.370001 263.631592 21.629999 263.672485 22.26 263.980896 24.540001 264.082214 23.280001 264.265991 114.690002 264.316986 24.290001 264.3396 23.870001 264.589111 24.01 264.835388 24.32 265.090088 25.41 265.430115 47.369999 265.524506 25.35 265.609314 21.76 266.330994 23.219999 266.526886 25.040001 266.733185 24.51 266.756195 22.32 267.07901 25.290001 267.4039 23.290001 267.515808 21.98 267.654114 23.209999 268.600708 26.049999 269.572601 27.1 270.004486 24.34 270.562714 109.720001 270.652802 23.84 271.24649 25.73 271.440887 23.9 271.59671 67.400002 271.645691 22.030001 271.872711 25.18 272.248413 22.120001 272.818604 24.43 272.981598 28.57 273.04071 24.549999 273.225189 21.870001 273.375702 29.700001 273.706696 29.139999 273.963013 22.23 274.143402 22.860001 274.237305 24.290001 274.564514 22.84 274.704712 23.42 274.913208 26.620001 274.9422 25.65 275.007294 30.700001 275.260406 24.66 275.459106 26.969999 275.613892 23.52 275.648499 55.43 275.671997 25.99 276.148987 22.459999 276.368286 28.27 276.463715 23.34 277.205505 26.07 277.325012 27.92 277.408112 25.370001 277.916595 23.51 278.355011 22.059999 278.685913 47.509998 279.247406 25.16 279.445007 25.139999 279.922211 26.1 280.027893 25.879999 280.946289 23.040001 281.261597 24.23 281.450287 29.610001 281.609985 23.0 282.059601 28.629999 282.321014 22.32 282.418213 22.709999 282.464203 22.43 282.518311 27.389999 282.718811 48.639999 283.255005 25.42 283.286102 23.790001 283.52301 24.23 283.763 21.280001 283.810791 29.58 284.689789 29.629999 284.7771 25.24 284.879211 28.57 285.304413 22.059999 285.448914 24.5 286.879395 24.77 286.915588 25.08 287.127991 25.969999 287.396088 23.870001 287.556213 29.790001 287.851715 23.16 288.089905 25.91 288.698608 22.780001 288.775604 25.690001 289.140289 128.720001 289.928589 24.73 290.255615 48.049999 290.355286 25.690001 290.757202 22.83 290.95929 24.620001 290.997314 25.91 291.298798 33.52 291.403503 22.629999 292.269989 24.42 292.403595 24.860001 292.672211 49.419998 293.162689 29.700001 293.206512 23.639999 294.207489 21.09 294.722107 23.33 294.81369 22.610001 295.0914 48.43 295.542603 26.030001 295.584015 27.51 295.964203 22.1 296.755707 46.209999 296.830994 23.540001 296.984894 22.110001 297.021088 24.860001 297.084412 24.860001 297.333405 45.200001 297.969391 24.16 298.008789 26.73 298.208099 24.35 298.283691 52.119999 298.325012 23.040001 298.35379 24.35 299.787903 25.84 300.239899 27.17 300.518311 27.82 300.696503 26.200001 300.761688 48.009998 301.170288 25.629999 301.281891 29.17 301.710388 141.25 302.412506 62.98 302.436707 26.0 302.520996 26.950001 303.564697 27.969999 303.911896 24.74 303.937012 25.26 303.992706 25.15 304.090088 30.360001 304.624908 22.889999 304.84259 23.370001 305.026215 24.450001 305.145111 25.77 305.335297 25.01 305.804199 23.290001 306.381897 27.82 307.106995 24.84 308.07431 28.91 308.335114 22.73 308.514893 25.200001 309.213501 23.73 309.348907 22.68 310.218506 26.5 310.532501 26.01 310.56839 25.030001 311.131195 24.49 311.522186 24.629999 311.800903 27.92 311.842804 23.83 312.706696 22.25 312.736908 29.75 312.872711 23.32 END IONS BEGIN IONS TITLE=CCMSLIB00013934794 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dobutamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934794 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934794 SCANS=1013 41.038502 1656.02002 43.0177 2310.52002 50.014999 2538.129883 51.0228 14688.830078 52.917099 6734.919922 52.918098 10943.879883 52.919201 7944.47998 52.919998 1625.819946 53.002102 578.059998 53.038399 5853.200195 55.017601 16505.080078 55.054001 1441.050049 56.0494 455.929993 58.064899 40939.511719 63.0228 3896.820068 65.0383 191256.203125 66.041702 575.549988 68.996803 497.649994 77.038399 185507.96875 77.043297 432.589996 78.041603 494.279999 78.046402 1165.280029 79.017899 1471.119995 79.054001 155639.359375 81.033302 4873.72998 81.069702 21443.179688 89.038498 3000.48999 90.046501 1476.26001 90.838501 2628.919922 91.054001 1538428.875 91.270401 2737.77002 92.057404 10070.769531 94.0411 10468.790039 95.048897 281886.0625 96.052399 977.090027 103.053902 2060.360107 105.044601 45565.039062 106.7743 3502.449951 107.041801 450.850006 107.048897 1893905.0 107.056801 456.790009 107.324997 3436.98999 108.052299 11934.660156 109.064598 16306.879883 111.044197 601.02002 119.049004 214148.359375 120.052696 1037.380005 137.059601 77583.679688 137.070007 388.679993 154.661697 480.660004 154.676102 421.769989 END IONS BEGIN IONS TITLE=CCMSLIB00013934795 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dobutamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934795 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934795 SCANS=1014 48.3466 166.919998 50.013 163.229996 50.0149 7753.359863 51.022701 58345.738281 51.0256 762.299988 53.001999 688.23999 53.038399 12088.009766 53.235401 167.289993 55.015202 687.159973 55.017601 27885.099609 55.0541 680.97998 56.716099 171.309998 58.062 321.769989 58.064899 34047.050781 58.068298 178.179993 61.107498 200.529999 62.014999 993.26001 62.5951 167.770004 63.019901 279.23999 63.022701 12869.400391 64.030602 373.559998 65.035103 183.490005 65.0383 236052.296875 66.041801 775.830017 66.046204 543.539978 67.054001 287.5 73.306801 235.289993 75.022499 675.390015 76.870399 254.309998 77.0383 257229.453125 77.043198 318.130005 78.041603 1003.719971 78.046303 3649.189941 79.0177 2285.050049 79.054001 86933.46875 81.033203 8337.5 81.069603 14162.469727 89.038399 5268.100098 90.046204 917.47998 90.838402 1640.140015 91.054001 939700.0625 91.270699 1653.219971 92.057297 6065.27002 92.942596 187.720001 94.041199 6489.810059 95.042397 212.440002 95.048897 272412.96875 96.052299 983.309998 100.416702 171.220001 103.0541 192.059998 105.044502 47347.011719 106.774002 3126.939941 107.041801 175.070007 107.048897 1611881.125 107.056999 289.290009 107.324997 3408.629883 108.052299 10784.639648 109.064598 24621.230469 110.036102 494.420013 115.644997 172.399994 119.049004 269809.96875 120.052597 1433.599976 121.064796 757.820007 127.257896 175.940002 136.661499 502.309998 137.059601 482244.375 137.459503 706.919983 138.063095 3301.060059 147.664093 15124.400391 147.673004 24521.599609 147.679199 9466.830078 147.696594 26439.480469 147.705902 22887.150391 147.713806 4551.240234 147.734299 391.589996 148.9319 183.529999 159.044006 182.699997 163.899994 212.350006 182.367798 172.580002 END IONS BEGIN IONS TITLE=CCMSLIB00013934796 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprenaline; Isoproterenol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=JWZZKOKVBUJMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934796 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934796 SCANS=1015 106.065102 72519.539062 107.049103 236208.453125 134.060104 99526.007812 135.044006 946847.9375 137.059692 65275.058594 152.070602 6368702.0 153.074005 46446.921875 159.080505 76966.46875 177.091003 85501.289062 194.117599 10240113.0 195.120804 111706.28125 212.128204 70219.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013934797 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprenaline; Isoproterenol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=JWZZKOKVBUJMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934797 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934797 SCANS=1016 41.038502 71700.070312 43.054199 86786.5625 44.0494 115608.03125 58.065102 22490.800781 79.0541 80631.820312 106.065102 555456.875 107.049103 2548017.0 109.028297 237576.515625 123.044197 23046.919922 125.0597 46896.519531 131.085495 43238.0 134.060104 646378.3125 135.044006 3656422.25 136.047501 23068.689453 137.059692 62039.609375 151.062897 37922.0 152.070602 5821474.5 153.073898 43598.738281 159.080399 63691.011719 177.090897 28954.390625 194.117599 1186105.375 END IONS BEGIN IONS TITLE=CCMSLIB00013934798 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprenaline; Isoproterenol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=JWZZKOKVBUJMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934798 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934798 SCANS=1017 41.038399 145733.828125 43.054001 138379.984375 44.049301 183841.046875 79.054001 558514.1875 81.033203 101658.75 95.048897 136268.5 106.065002 1111723.125 107.049004 6253088.5 109.028198 584787.75 134.059998 1116956.875 135.044006 2355442.0 152.070602 1210929.875 END IONS BEGIN IONS TITLE=CCMSLIB00013934799 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprenaline; Isoproterenol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=JWZZKOKVBUJMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934799 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934799 SCANS=1018 41.038399 182759.78125 42.033699 12527.959961 43.0415 12273.05957 43.054001 134031.15625 44.049301 163157.125 51.0229 14515.429688 53.038399 17265.119141 55.0177 26484.599609 77.038399 290380.53125 79.054001 1543648.0 80.049202 19869.019531 81.033203 380659.65625 89.038399 111745.921875 91.054001 56023.71875 95.048897 722154.6875 96.044098 15713.360352 105.044601 136955.59375 106.065002 1090979.125 107.048897 5962417.0 108.052299 37885.898438 109.028198 529129.375 110.036003 13758.450195 116.049301 51734.261719 117.033302 42874.53125 117.057198 14440.730469 123.0439 96838.617188 133.0522 16919.710938 134.059906 869824.625 135.0439 555385.4375 135.067993 13447.709961 144.055801 18625.519531 151.062698 14359.570312 152.070496 106894.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013934800 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprenaline; Isoproterenol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=JWZZKOKVBUJMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934800 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934800 SCANS=1019 41.038399 194927.90625 42.033699 19799.349609 43.0415 13500.950195 43.054001 109548.242188 44.049301 129396.703125 51.0228 56054.261719 53.038399 59122.511719 55.017601 83749.1875 63.022701 19098.640625 65.038399 23489.310547 67.041397 24649.529297 77.0383 708248.8125 78.046204 12206.19043 79.054001 2067543.75 80.049202 45385.191406 81.033203 658391.375 89.0383 294326.5625 91.054001 51579.160156 95.048897 1768261.875 96.044098 40132.429688 104.049301 12563.870117 105.044502 333988.5625 105.057297 17257.710938 106.064903 695796.4375 107.048897 3438459.75 108.052299 20182.779297 109.028198 248256.390625 110.036003 30081.919922 116.049301 54342.710938 117.033302 37052.398438 117.057098 19989.820312 123.0439 143982.828125 133.052094 21032.539062 134.059906 406392.3125 135.0439 84487.992188 135.067398 12796.009766 144.055695 12627.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013934801 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprenaline; Isoproterenol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=JWZZKOKVBUJMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934801 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934801 SCANS=1020 41.038399 198689.140625 43.054001 81539.226562 44.049301 99959.390625 51.022701 188204.53125 53.038399 139517.125 55.017601 150440.0625 63.022701 74006.71875 67.041397 58386.921875 77.0383 1111617.25 79.054001 1666515.75 80.049202 74245.992188 81.033203 677916.5 89.0383 435763.5625 95.048897 2601155.75 96.044098 51261.230469 105.044502 504690.0 106.064903 328957.0625 107.048897 1472717.375 109.028198 82384.570312 123.0439 123651.109375 134.059906 136225.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013934802 PEPMASS=212.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Isoprenaline; Isoproterenol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NCC(O)C1=CC=C(O)C(O)=C1 INCHI=InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 INCHIAUX=JWZZKOKVBUJMES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934802 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934802 SCANS=1021 41.038399 140165.046875 43.054001 56916.191406 44.049301 87953.921875 50.0149 77226.851562 51.022701 573784.5 53.038399 118015.671875 55.017601 89576.03125 63.022701 186447.515625 67.041397 44244.808594 77.0383 551721.4375 79.054001 1031858.75 80.049202 49575.339844 81.033203 363314.90625 89.0383 220534.234375 95.048897 1509831.75 105.044502 291476.5 106.064903 449785.0 107.048897 2348529.25 109.028198 186468.734375 123.0439 67505.09375 134.059906 318860.15625 135.0439 161125.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013934803 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levalbuterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 INCHIAUX=NDAUXUAQIAJITI-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934803 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934803 SCANS=1022 57.069801 144449.109375 148.075699 9252957.0 149.078903 57308.539062 166.086197 4139013.75 204.138199 79098.523438 222.148697 2468290.5 240.159302 247991.375 END IONS BEGIN IONS TITLE=CCMSLIB00013934804 PEPMASS=240.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levalbuterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 INCHIAUX=NDAUXUAQIAJITI-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934804 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934804 SCANS=1023 41.038399 14029.110352 43.017799 1471.180054 45.033298 2656.540039 51.0233 1976.910034 52.917198 1801.51001 52.9179 1550.530029 52.918499 1603.939941 52.9193 2088.959961 53.0387 1856.410034 55.017799 7648.859863 57.069698 366128.6875 57.073002 9108.070312 60.0443 1681.949951 65.038803 1137.130005 68.049202 5254.299805 77.038902 6446.830078 79.0541 14235.490234 80.049301 19130.0 81.033302 8660.040039 91.054298 25195.109375 93.069702 26086.119141 94.064903 6287.029785 95.048897 2512.959961 103.054001 36204.828125 105.069504 3680.120117 106.065002 34498.289062 107.048897 3065.23999 118.065002 39524.71875 119.049004 14253.209961 120.080704 165628.875 121.064697 354215.34375 130.065094 281740.375 131.049103 43136.898438 131.072006 3858.929932 133.0522 252396.21875 135.067505 2961.899902 136.075699 54857.738281 146.060303 8377.370117 147.067993 5767.52002 147.629501 14736.740234 148.075699 8255305.5 148.523895 15216.719727 149.059296 6344.77002 149.078903 51993.878906 166.086304 406264.96875 167.0914 1126.880005 198.012894 3523.959961 204.137894 5421.0 222.149094 40953.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013934805 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levalbuterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 INCHIAUX=NDAUXUAQIAJITI-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934805 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934805 SCANS=1024 41.038399 29091.619141 55.0177 52394.878906 57.069698 458780.5 68.049301 20154.519531 77.038498 21172.699219 79.054001 123386.59375 80.049301 94089.140625 81.033302 48997.359375 91.0541 177897.703125 93.069702 188926.375 94.064903 32704.150391 95.048897 29085.400391 103.054001 195723.96875 105.069702 18385.910156 106.065002 109686.273438 107.048897 15459.639648 117.057297 14681.19043 118.065002 163697.96875 119.049004 56812.859375 120.080704 557317.3125 121.064598 1347141.875 130.065002 889112.75 131.049103 151591.25 131.072403 19287.240234 133.052094 823682.25 135.067703 18620.460938 136.075607 73878.0625 146.060104 28763.140625 147.067902 30100.369141 148.075607 4280204.5 149.078903 26897.279297 166.086304 16122.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013934806 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levalbuterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 INCHIAUX=NDAUXUAQIAJITI-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934806 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934806 SCANS=1025 41.038399 41518.019531 42.033699 18043.609375 43.0177 15480.410156 52.917999 18863.720703 53.038399 15794.320312 55.0177 150196.9375 57.069698 409457.71875 68.049301 24974.400391 77.038399 89032.382812 79.054001 362752.3125 80.049301 178661.625 81.033302 83049.328125 91.054001 618371.3125 93.069702 477232.03125 94.064903 55534.300781 95.049004 176306.703125 103.0541 453320.90625 105.044601 31226.929688 105.057198 51954.988281 105.069801 22175.050781 106.065002 118570.382812 107.049004 36136.148438 117.057198 57276.910156 118.065002 212528.546875 119.049103 63806.480469 120.080704 556617.3125 121.064697 1521888.625 130.065094 925343.3125 131.049103 158872.0625 131.072601 30824.019531 133.052094 881034.5625 135.067703 38120.921875 136.075607 34853.488281 146.060104 44865.011719 147.067902 45569.351562 148.075699 1090406.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934807 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levalbuterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 INCHIAUX=NDAUXUAQIAJITI-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934807 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934807 SCANS=1026 41.038399 53966.328125 42.033699 25757.669922 53.038399 29794.980469 55.017601 222501.8125 57.069698 311017.59375 65.038399 33478.03125 68.049301 21416.490234 77.038399 264616.65625 79.054001 482027.0 80.049202 230118.0625 81.033302 78392.796875 91.054001 1134172.375 92.049202 23549.810547 93.069702 513828.15625 94.064903 55972.800781 95.048897 543687.5625 103.054001 618663.9375 104.049301 26785.990234 105.044502 96616.429688 105.057098 108941.492188 106.064903 71209.3125 107.049004 60063.839844 117.057198 110513.039062 118.065002 160539.34375 119.049004 39642.511719 119.0728 22182.359375 120.056801 20338.570312 120.080704 289427.96875 121.064598 833915.625 130.065002 567004.0625 131.049103 91898.148438 131.072601 27002.830078 133.052094 596567.0625 135.067703 40686.390625 146.059998 49584.148438 147.067795 36494.730469 148.075607 166710.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013934808 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Levalbuterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 INCHIAUX=NDAUXUAQIAJITI-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934808 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934808 SCANS=1027 41.038399 62886.808594 42.033699 25273.880859 51.0228 52684.328125 53.038399 46791.449219 55.017601 221959.796875 57.069698 199834.34375 65.038399 104954.257812 77.038399 475987.625 78.046204 43130.0 79.054001 378080.96875 80.049301 242431.09375 81.033302 55382.539062 91.054001 1353224.375 92.049202 30085.439453 92.061897 18896.689453 93.057098 20493.070312 93.069702 306629.84375 94.064903 46052.359375 95.048897 951098.75 102.046204 25359.009766 103.0541 533865.8125 104.049301 67615.578125 105.044502 174914.0 105.057098 138925.390625 106.041199 18944.859375 106.064903 34115.210938 107.049004 83854.429688 117.057198 139855.125 118.065002 110295.6875 119.049004 20512.490234 119.0728 21631.369141 120.056801 26229.210938 120.080704 103050.0625 121.064697 302528.875 130.065002 263088.46875 131.049103 36096.0 133.052094 314908.375 134.059799 24226.679688 135.067703 24028.849609 146.059998 43043.089844 147.067703 17360.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013934809 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Levalbuterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1 INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 INCHIAUX=NDAUXUAQIAJITI-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934809 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934809 SCANS=1028 50.0149 26036.560547 51.022701 201831.515625 53.038399 44938.859375 55.017601 131792.765625 57.069698 191681.65625 65.038399 180248.1875 77.038399 320095.0 78.046204 43900.621094 79.054001 239219.25 80.049202 172008.8125 81.033302 46643.339844 89.038399 26396.990234 90.046204 18843.970703 91.054001 839724.6875 92.049202 19169.740234 93.069702 246638.125 94.064903 34538.261719 95.048897 597638.5 103.054001 327636.03125 104.049301 55614.101562 105.044502 112913.242188 105.057098 66136.3125 106.064903 52218.75 107.049004 55273.410156 117.057198 82510.273438 118.065002 118055.007812 119.049004 30466.849609 120.080704 227612.515625 121.064598 624684.375 130.065002 410970.53125 131.049103 65975.070312 133.052094 408357.09375 135.067703 20074.580078 146.059998 31222.119141 147.067795 20931.339844 147.667694 26030.560547 147.676895 18668.130859 147.696106 22906.890625 147.704498 19959.169922 148.075607 421627.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013934810 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norethandrolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 INCHIAUX=ZDHCJEIGTNNEMY-XGXHKTLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934810 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934810 SCANS=1029 40.0187 10.2 40.0289 11.01 40.0308 9.68 40.037701 10.14 40.0499 10.86 40.0756 9.61 40.090698 10.56 40.096401 10.85 40.1077 10.24 40.1292 9.71 40.164501 9.52 40.167599 11.02 40.172699 11.33 40.181099 11.41 40.188599 9.77 40.198399 9.08 40.206902 10.75 40.229 62.650002 40.244099 9.61 40.267799 9.41 40.269402 10.11 40.288101 11.56 40.297298 11.17 40.3251 10.35 40.329601 9.57 40.331402 9.69 40.336201 10.04 40.3573 9.74 40.381401 13.04 40.3834 9.94 40.4058 94.879997 40.415501 9.57 40.4189 21.51 40.419899 9.62 40.4254 11.05 40.438999 9.17 40.4464 10.17 40.467899 9.7 40.476002 743.169983 40.479599 9.9 40.4837 10.27 40.484001 9.33 40.4846 9.97 40.513901 8.42 40.520599 10.0 40.5313 23.110001 40.535999 9.75 40.541901 10.53 40.542999 10.88 40.569401 10.68 40.5895 9.59 40.590199 10.13 40.592701 10.11 40.593399 11.0 40.598999 10.11 40.6007 8.51 40.619202 10.9 40.625301 22.059999 40.632401 9.64 40.634201 14.14 40.647701 186.5 40.661701 71.769997 40.6628 9.85 40.6707 13.04 40.677502 10.53 40.690899 12.49 40.706699 903.97998 40.709202 12.13 40.712002 11.04 40.721298 11.43 40.7229 9.96 40.7397 85.760002 40.75 10.47 40.754799 9.54 40.765598 9.9 40.781101 13.05 40.797199 10.93 40.803001 12.02 40.819698 9.31 40.840698 11.44 40.871799 10.04 40.877102 12.37 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227.910706 17.49 228.044006 10.25 228.066299 10.63 228.131302 12.84 228.181702 30.799999 228.439606 13.12 228.4543 11.28 228.525894 10.38 228.535995 10.94 228.5681 23.110001 228.830002 23.469999 229.123093 11.0 229.136597 13.75 229.158493 67964.40625 229.197296 409.51001 229.414795 11.91 229.639496 10.97 229.665497 11.93 229.683395 11.02 229.803802 11.46 229.862701 11.44 229.886993 24.780001 230.118103 22.129999 230.166107 23.18 230.436295 24.77 230.552399 11.55 230.562195 14.37 230.729797 12.42 230.975296 11.0 231.114899 10.63 231.148895 24.549999 231.174194 456936.4375 231.200394 3026.949951 231.431503 12.34 231.538101 11.99 231.639404 10.97 231.807098 10.22 231.923294 11.33 232.026505 10.52 232.071899 10.62 232.0867 10.17 232.136398 11.75 232.147202 24.799999 232.178696 203.770004 232.208496 11.11 232.485992 10.88 232.5159 12.99 232.546997 14.07 233.168701 11.21 233.189804 8925.139648 233.326096 10.77 233.351105 12.63 233.360504 24.040001 233.604797 13.18 233.718704 13.6 233.915298 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241.110199 49.650002 241.158203 13.18 241.1689 10.61 241.194199 7895.160156 241.2164 11.55 241.326294 11.26 241.456299 12.78 241.569 10.99 241.612198 10.06 241.899094 11.41 241.938904 11.09 242.093506 11.17 242.121002 13.49 242.152496 11.3 242.170303 11.59 242.299606 12.9 242.404007 11.01 242.483505 15.56 242.505402 10.65 242.525604 10.45 242.541306 12.52 242.566101 10.51 242.677704 11.48 242.700195 10.66 242.746902 13.1 242.961197 11.76 243.157196 13.06 243.174393 9231.209961 243.188995 13.6 243.210907 10110.540039 244.144699 13.21 244.254196 11.7 244.455093 11.16 244.5215 24.450001 244.762299 12.25 244.775299 12.54 244.816101 13.23 244.929199 11.45 244.9505 11.61 245.056503 10.97 245.124603 13.17 245.145706 10.65 245.189896 22031.109375 245.244202 12.42 245.262207 11.11 245.349899 12.26 245.588196 11.98 245.641693 29.209999 245.680099 15.23 245.746506 23.5 245.890198 12.88 245.928802 11.52 245.945297 10.7 246.007095 12.59 246.299805 11.07 246.454102 12.39 246.489502 22.370001 246.538803 12.21 246.6064 25.08 246.641907 10.98 246.666397 10.48 246.695297 10.63 246.7603 12.99 246.973297 12.45 247.070999 10.77 247.145798 10.36 247.191696 10.99 247.205093 26.08 247.220093 13.33 247.296097 11.67 247.392303 10.83 247.7771 9.74 247.8181 10.84 247.8396 11.15 247.945206 10.65 248.145493 14.55 248.3638 11.49 248.4245 11.82 248.586197 12.86 248.696396 24.030001 248.717606 10.67 248.789398 13.41 249.055603 11.3 249.106293 25.950001 249.115494 13.11 249.166306 12.95 249.206604 183.169998 249.544296 12.71 249.683701 13.83 249.705307 11.19 249.869598 13.36 250.002701 10.63 250.0793 10.39 250.096802 12.5 250.154297 11.24 250.272095 10.89 250.714005 12.42 250.849594 10.42 250.863205 10.77 250.884094 11.75 250.908997 11.05 250.9366 11.81 251.009796 12.12 251.193893 22.780001 251.220993 10.95 251.278503 12.37 251.686005 12.98 251.875702 10.72 251.976807 11.75 252.186096 10.93 252.241699 10.99 252.3629 9.98 252.418304 10.64 252.811401 11.44 252.837494 11.68 253.495102 11.78 253.556 12.39 253.585205 11.38 253.945999 9.64 253.988403 13.06 254.064499 13.05 254.080399 10.42 254.137299 10.97 254.320908 12.5 254.564697 11.34 254.585403 11.19 254.805603 13.24 254.875397 23.370001 254.913895 11.05 255.012405 13.09 255.139297 12.05 255.455597 10.59 255.555298 13.66 256.125488 13.37 256.749786 11.33 256.905701 11.6 256.917786 11.29 256.970795 25.110001 256.983002 11.72 257.019012 11.5 257.062988 11.76 257.190308 1111.400024 257.226196 3250.820068 257.297211 11.5 257.450104 12.11 257.707001 15.4 257.773895 10.82 257.796204 10.83 257.985992 10.38 258.050293 1036.449951 258.108002 12.76 258.117188 12.22 258.618805 12.67 258.64151 11.42 258.657288 23.940001 258.80191 12.2 258.867188 11.34 259.241699 10.71 259.269714 11.77 259.439789 12.0 259.492096 11.66 259.596588 10.25 259.700287 13.03 259.755188 12.71 260.770996 53.130001 260.903107 13.35 261.40741 10.79 261.587189 11.68 261.687897 13.39 261.738312 13.31 261.798187 10.41 262.004608 12.75 262.139313 10.88 262.149414 11.46 262.226501 10.72 262.483307 24.610001 262.581512 10.49 262.63501 11.72 262.685791 11.28 262.703888 12.14 262.839111 13.06 262.907715 12.21 262.977997 14.18 263.033997 12.23 263.603912 11.28 263.805603 10.94 263.927887 13.44 263.953705 11.23 264.037506 12.5 264.127014 11.71 264.239014 10.31 264.327393 11.0 264.339386 10.42 264.367096 13.35 264.516907 10.65 264.535187 10.57 264.815186 13.19 265.195312 25.120001 265.226898 22.18 265.285187 12.28 265.353394 914.650024 265.395813 12.28 265.414307 11.86 265.457306 15.18 265.493195 11.17 265.760101 11.07 266.078003 12.73 266.179688 12.03 266.227203 12.49 266.26239 11.65 266.279907 11.09 266.349091 11.1 266.418915 12.5 266.433289 11.05 267.176697 32.099998 267.210602 625542.6875 267.242188 93.129997 267.403687 10.58 267.486694 24.41 267.600586 10.84 267.687103 12.32 267.723694 13.24 267.770599 21.4 267.845306 10.84 267.897614 11.94 268.065704 13.44 268.214386 163.809998 268.324493 13.76 268.337006 11.48 268.504791 12.22 268.600006 11.12 268.760895 11.59 268.868713 12.22 268.886414 12.93 269.016388 607.48999 269.055786 10.84 269.083588 13.06 269.375 38.599998 269.496796 11.51 269.542511 12.03 269.818512 11.12 269.838013 13.18 269.870514 12.22 269.934814 13.44 269.970612 12.27 270.091095 10.99 270.232605 11.44 270.391602 53.200001 271.076111 11.2 271.123413 45.950001 271.640686 11.82 271.706909 13.78 271.788086 13.93 272.017212 11.88 272.130707 2442.780029 272.349304 11.02 272.556305 12.29 272.747101 10.65 272.854889 24.35 273.1362 3069.590088 273.221497 238.949997 273.5495 11.98 273.682587 10.57 274.317596 13.09 274.354187 13.49 274.417786 10.68 274.785095 11.6 274.911804 12.38 275.125885 12.38 275.154907 996.01001 275.254211 12.32 275.267792 12.68 275.417114 11.11 275.519196 11.45 275.730194 11.62 275.799713 10.88 275.867096 11.86 275.90799 12.52 276.069397 10.0 276.1922 15.69 276.208496 10.18 276.325592 10.49 276.450806 12.04 276.584503 11.57 276.6073 12.38 276.794403 10.79 276.818787 11.54 276.868713 11.45 276.919098 14.63 277.067596 12.44 277.122803 12.2 277.151611 24.73 277.186493 10.25 277.265411 11.52 277.508301 11.55 277.523712 11.05 277.568787 10.78 277.602509 12.09 277.781891 26.219999 277.986206 11.85 278.085785 10.52 278.299286 24.690001 278.485901 10.54 278.582794 11.39 278.915314 11.97 279.154205 10.9 279.314697 11.04 279.531799 11.25 279.880402 12.22 280.134491 12.54 280.214905 11.24 280.616699 11.41 280.637512 11.17 280.685303 12.14 280.789886 11.38 280.843597 12.15 280.960114 13.17 281.036987 10.46 281.193604 12.67 281.386505 11.44 281.43689 12.26 281.48349 11.25 281.5354 13.08 281.711304 10.8 281.807312 12.15 281.860199 12.92 281.917603 11.89 282.030914 11.34 282.079102 12.23 282.484985 22.73 282.843109 12.04 282.863007 10.97 282.876007 14.23 283.025604 130.979996 283.071991 10.46 283.174896 10.49 283.388397 10.71 283.491699 11.89 283.618713 11.06 283.700714 11.92 283.733887 12.18 283.764496 13.06 283.96579 11.99 284.15329 13.56 284.591797 10.84 284.729401 11.36 285.014893 11.71 285.104004 13.6 285.139404 868.880005 285.186493 23.15 285.221191 1684722.125 285.257111 48.23 285.355194 11.5 286.224213 12985.330078 286.38031 11.98 286.671112 11.24 286.979614 10.66 287.458313 24.719999 287.604614 11.21 287.710999 13.47 287.740295 12.7 287.825104 10.77 287.852905 11.73 287.901398 11.8 287.935608 9.92 288.093506 12.09 288.126007 30139.699219 288.161102 103.489998 288.22049 11.86 288.556488 10.76 288.775085 13.26 289.130096 494.890015 289.353699 12.76 289.51181 10.92 289.685699 12.07 289.949493 11.75 290.179413 11.31 290.243195 11.03 290.3013 289.0 290.370605 11.44 290.551605 12.0 290.704193 13.13 290.895996 11.37 291.032013 11.84 291.09491 11.91 291.376495 12.53 291.569397 12.63 291.595886 10.6 291.622711 25.99 291.692688 10.91 291.729309 10.7 291.8591 23.049999 291.944214 10.89 292.044891 11.63 292.194489 11.68 292.367401 344.25 292.518005 11.69 292.541687 11.63 292.99649 11.53 293.189606 11.96 293.418304 11.15 293.671509 12.16 294.280487 11.95 294.303406 10.97 294.427795 12.22 294.694 11.21 294.945587 12.4 295.075592 674.72998 295.236908 27.25 295.289001 12.22 295.335907 868.059998 295.36911 11.18 295.406891 12.06 295.893799 22.65 296.112305 11.28 296.647491 23.280001 296.6763 24.709999 296.785492 13.21 296.852997 10.93 296.935486 9.9 297.0 12.02 297.230499 13.19 297.470093 12.69 297.981689 10.65 298.175293 11.43 298.257294 12.15 298.380707 14.89 298.529205 11.14 298.648285 14.08 298.833588 13.07 299.006409 11.17 299.030396 13.16 299.08371 11.15 299.260315 10.34 299.281586 14.59 299.329407 11.2 299.567108 12.48 299.768799 12.54 299.847198 12.05 299.909607 11.99 300.085205 11.91 300.254791 11.34 300.325592 10.79 300.344696 12.21 300.44989 10.7 300.803802 12.01 300.995209 12.79 301.176514 12.52 301.384888 11.59 301.57251 12.08 301.872589 24.620001 301.923798 1499.73999 302.14151 818.809998 302.1875 11.93 302.313995 11.38 302.329987 12.05 302.389404 12.47 302.404602 11.53 302.4552 11.33 302.534607 298.619995 302.579987 10.83 302.788086 12.98 302.850311 12.66 302.877808 25.85 303.056091 10.54 303.114288 58.82 303.149292 51167.789062 303.192505 1149.390015 303.231812 4086708.25 303.269714 176.940002 303.304291 73.279999 303.487793 12.38 303.74649 12.8 303.821198 12.24 303.867615 124.959999 304.025604 12.34 304.156189 14425.910156 304.206787 23.66 304.235291 38052.941406 304.547211 1436.25 304.587891 14.67 304.647797 13.13 305.121887 12.43 305.174805 10.69 305.213715 14.18 305.296204 12.94 305.334991 11.91 305.379791 10.94 305.505402 11.32 305.586487 11.45 306.419586 10.31 306.541199 10.93 306.795197 11.61 306.915192 12.76 307.065704 12.27 307.241211 22.82 307.470886 10.95 307.687714 14.14 308.447113 12.7 308.487701 11.41 308.509888 13.57 309.2276 11.19 309.249298 10.84 309.629913 11.35 309.812805 11.7 309.839111 13.36 309.881714 11.06 310.213715 13.06 310.370605 13.56 310.599396 12.0 311.155914 11.19 311.263214 1012.22998 311.3974 24.1 311.65329 22.559999 311.788086 11.75 312.050598 13.29 312.101105 11.52 312.387787 12.5 312.71579 13.47 312.759399 11.34 312.885986 10.98 313.008789 12.36 313.087402 10.4 313.523407 10.6 313.7901 11.51 END IONS BEGIN IONS TITLE=CCMSLIB00013934811 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norethandrolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 INCHIAUX=ZDHCJEIGTNNEMY-XGXHKTLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934811 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934811 SCANS=1030 41.038601 6408.810059 43.017799 10591.110352 55.054199 21740.429688 57.033401 31047.130859 57.069698 46410.769531 59.048901 8404.419922 67.054199 30815.099609 69.069801 21316.619141 71.049103 12854.230469 71.085297 22048.960938 79.054199 36207.089844 81.069801 125900.921875 83.049103 164906.0625 83.085403 28085.689453 85.064697 55154.148438 85.100998 9461.200195 91.054298 36114.238281 93.069801 101905.210938 95.049103 5602.060059 95.085503 170657.953125 97.064796 14001.25 97.101097 19171.310547 99.080399 32679.710938 105.069901 85486.320312 107.049103 176161.296875 107.085503 124208.9375 109.064796 594112.1875 109.101097 254744.921875 111.080399 8202.879883 111.116798 6183.740234 113.0961 30742.039062 117.069901 39558.429688 119.085503 196714.9375 121.064796 23276.429688 121.101196 296045.53125 123.080498 78375.71875 123.116798 165208.765625 125.0961 18613.810547 129.069901 21799.320312 131.085495 88021.671875 133.064896 28816.279297 133.101196 136737.953125 135.080505 149015.953125 135.116806 179677.328125 137.0961 25251.339844 137.132507 22350.080078 139.111801 16791.390625 141.070007 12735.19043 143.085602 61347.941406 145.101196 167542.71875 147.080505 58276.730469 147.116898 80657.039062 149.0961 141101.34375 149.132507 108592.046875 151.111801 7602.419922 155.085602 30361.779297 157.101303 121788.546875 159.080505 16297.719727 159.116898 110294.757812 161.096207 137689.921875 161.132507 95242.976562 163.111801 290792.125 163.148102 104932.007812 165.127502 8505.849609 169.101196 38664.5 171.116898 147678.546875 173.096603 7180.040039 173.132507 242652.625 175.111801 81753.179688 175.148193 186295.359375 177.127396 43086.308594 177.163803 88948.257812 183.116898 47599.960938 185.132599 88430.5 187.111801 28765.189453 187.148193 49748.199219 189.127396 45224.558594 189.163803 52481.46875 191.143005 13396.360352 196.075607 14512.150391 197.132507 145545.4375 199.148102 36847.140625 201.127396 56934.46875 201.163803 42455.359375 203.143097 23927.060547 203.179398 30276.429688 207.065094 34880.328125 210.091293 24920.970703 211.148102 91846.007812 213.163803 280038.34375 215.143005 109184.851562 215.179596 104555.210938 217.158707 7614.310059 219.174393 11300.969727 225.163895 55582.921875 227.179504 171673.6875 229.158707 53883.421875 231.174393 343456.03125 238.1716 7052.919922 239.179398 19289.75 241.195297 11419.150391 243.174393 10192.19043 243.210602 10811.900391 245.190094 15116.820312 267.210785 222824.734375 285.221313 366099.1875 288.126007 31795.390625 303.231903 177284.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013934812 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norethandrolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 INCHIAUX=ZDHCJEIGTNNEMY-XGXHKTLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934812 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934812 SCANS=1031 41.038502 14569.040039 43.017799 28182.779297 43.0541 10549.129883 52.917801 16425.730469 52.9193 9933.870117 55.017799 9510.910156 55.054199 61431.769531 57.033401 49616.480469 57.069698 48291.390625 59.048901 6825.52002 67.0541 100968.429688 69.069801 46576.511719 71.049103 16052.05957 71.085297 10755.19043 77.038696 9224.929688 79.0541 137634.40625 81.069801 270667.65625 83.049004 303077.5625 83.085403 31465.949219 85.064697 52222.488281 91.054199 129778.023438 93.069801 290062.125 95.049103 18912.349609 95.085403 252978.484375 97.064697 23827.810547 97.101097 14710.110352 99.080399 17351.210938 105.069801 197688.375 107.049103 236569.703125 107.085503 237548.1875 109.064796 886915.9375 109.101097 329587.25 111.080399 12501.69043 113.096001 10521.429688 117.069901 90186.273438 119.085503 323519.8125 121.064796 31110.320312 121.101097 389935.8125 123.080399 102299.789062 123.116798 121425.859375 125.0961 16162.660156 128.062103 6561.97998 129.069901 52232.808594 131.085495 149615.625 133.064804 37708.738281 133.101196 203131.3125 135.080399 207878.90625 135.116806 192174.15625 137.0961 21174.769531 137.132507 9606.120117 139.111801 18337.330078 141.070007 20703.189453 142.077698 7038.589844 143.085602 102657.453125 144.093307 5314.259766 145.065201 4743.810059 145.101196 211512.65625 147.080505 53208.128906 147.116898 94850.710938 149.0961 128588.09375 149.132507 58859.761719 155.085602 45655.121094 156.093307 6114.47998 157.101196 140022.8125 159.044006 11981.429688 159.080505 18561.160156 159.116898 112894.976562 161.096207 141636.71875 161.132507 98808.476562 162.103806 5629.330078 163.111801 157628.96875 163.148102 50169.558594 168.080597 9887.589844 169.101196 49307.21875 171.116898 147213.046875 173.096405 7529.549805 173.132507 176863.484375 175.111801 74112.257812 175.148193 107330.382812 177.054504 9917.160156 177.127396 19354.300781 177.163895 23247.390625 182.1082 5163.339844 183.116806 43447.230469 184.124496 5150.109863 185.132599 71935.46875 187.111694 18573.089844 187.148193 41965.328125 188.119598 14287.929688 189.127396 21622.439453 189.163803 27774.179688 196.075607 18574.330078 197.132507 73227.023438 198.139999 6482.129883 199.148102 19760.300781 201.127396 41463.738281 201.163696 16648.460938 202.134995 6978.060059 203.143097 8940.910156 203.179703 7646.02002 207.065094 12972.990234 210.091293 27092.300781 211.086594 12098.099609 211.1483 43820.0 213.163803 126154.070312 215.143097 37304.800781 215.179596 44097.550781 225.163895 24873.289062 227.179504 55294.140625 229.158707 19289.480469 231.174393 93157.117188 238.171799 7352.470215 239.179504 7635.069824 241.195694 5028.370117 245.107407 5106.22998 267.210907 35572.769531 273.102509 4682.600098 285.221405 40800.421875 288.125885 9712.5 303.231903 4719.359863 END IONS BEGIN IONS TITLE=CCMSLIB00013934813 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norethandrolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 INCHIAUX=ZDHCJEIGTNNEMY-XGXHKTLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934813 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934813 SCANS=1032 41.038502 26923.539062 43.0177 48302.96875 43.0541 14524.490234 52.917702 15651.570312 52.9193 10649.480469 53.038502 9496.450195 55.0177 21810.119141 55.054001 117378.390625 57.033298 49233.140625 57.069698 39896.398438 59.048901 4959.350098 65.038498 8257.480469 67.054001 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27992.570312 184.124695 5551.189941 185.132599 35006.839844 187.111801 9334.320312 187.148193 18039.589844 188.119705 14889.110352 189.127396 7687.589844 189.164001 6251.330078 196.075699 16647.759766 196.124802 4218.399902 197.132507 25214.669922 198.140305 6414.720215 199.1483 6984.209961 201.127502 20246.390625 202.135498 5461.430176 210.091293 19370.189453 211.0867 17825.429688 211.1483 12154.019531 213.164001 26592.619141 215.143204 9139.509766 215.179703 7164.790039 223.148193 3991.290039 225.164001 5979.120117 227.179794 8737.139648 231.174698 10846.790039 245.107407 22413.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013934814 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norethandrolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 INCHIAUX=ZDHCJEIGTNNEMY-XGXHKTLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934814 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934814 SCANS=1033 41.038399 39462.390625 43.0177 67795.351562 43.054001 15998.389648 51.0229 5419.25 52.917301 8850.780273 52.918499 11545.070312 52.919601 5912.009766 53.038399 21691.080078 55.0177 36690.621094 55.054001 171012.1875 57.033298 42877.609375 57.069698 27695.529297 59.048901 4701.240234 65.038399 21673.310547 67.054001 287288.8125 69.033302 8418.839844 69.069603 51162.761719 71.048897 9961.419922 77.038399 75333.6875 79.054001 509448.875 81.033302 8533.370117 81.069702 497850.59375 83.048897 362613.125 83.085297 9643.860352 85.064598 17227.839844 91.054001 533558.1875 93.069702 475695.875 94.0411 6351.620117 95.049004 111962.539062 95.085297 199124.3125 97.064598 22056.449219 103.054001 39220.328125 104.061897 5433.02002 105.044502 13203.169922 105.069702 410095.125 106.077698 3566.050049 107.049004 226146.90625 107.085403 187480.765625 109.064697 643156.5625 109.100998 136950.59375 111.080299 11343.540039 115.0541 41079.578125 116.061897 14239.389648 117.069702 186789.703125 118.077499 3881.560059 119.085403 268939.21875 121.064697 23549.220703 121.100998 129695.601562 123.080299 51224.769531 123.116699 14205.269531 125.0961 4610.640137 128.061996 60958.480469 129.069794 114427.507812 130.077606 32261.279297 131.085403 165445.703125 132.056793 4547.089844 133.064697 37029.21875 133.101105 99342.25 134.0728 3775.409912 135.080399 99917.726562 135.116699 29294.490234 137.0961 4591.299805 141.069901 42265.378906 142.077698 49970.460938 143.085495 101455.976562 144.093307 17438.589844 145.064804 12219.349609 145.101105 106467.742188 146.072495 6723.859863 146.108902 4477.700195 147.080399 24640.789062 147.116806 24336.259766 148.088196 5987.52002 149.0961 36573.539062 153.069901 7883.540039 154.077698 10551.799805 155.085495 44684.089844 156.093399 24343.0 157.101196 54469.800781 158.108994 7968.879883 159.044006 4956.549805 159.080399 12146.009766 159.116898 33125.851562 161.0961 41970.738281 161.132401 16148.700195 162.103806 4238.379883 163.111694 13984.549805 167.0728 37208.488281 167.085602 11025.160156 168.067398 4109.169922 168.080902 16283.959961 168.093307 9108.150391 169.101196 29303.460938 170.109207 5960.77002 171.116806 34598.03125 173.132507 22197.699219 175.111801 12899.349609 175.1483 4384.089844 181.101196 7784.529785 182.109207 5703.600098 183.116806 15890.419922 185.132599 10681.490234 187.111801 6805.77002 187.147995 4105.580078 188.119705 7507.919922 195.067795 8442.219727 196.075806 11381.0 197.132599 6922.52002 201.127502 8672.400391 210.091293 5623.629883 211.086594 9662.669922 245.107498 21006.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013934815 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norethandrolone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 INCHIAUX=ZDHCJEIGTNNEMY-XGXHKTLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934815 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934815 SCANS=1034 41.038399 53062.480469 43.0177 83350.710938 43.054001 14610.950195 45.033401 2097.870117 51.0228 11370.549805 52.917599 11792.019531 52.918499 3914.050049 52.919201 8693.790039 53.038399 42995.300781 55.0177 45405.390625 55.054001 223794.234375 57.033298 34692.21875 57.069698 15449.129883 59.048901 2633.189941 65.038399 46990.371094 66.046204 5400.959961 67.0177 2948.399902 67.054001 315614.625 69.033302 10262.200195 69.069603 38394.46875 71.048897 7297.120117 77.038399 164393.46875 78.046303 4517.439941 79.054001 658768.75 80.061897 5586.75 81.033203 11525.05957 81.069702 480168.78125 83.048897 323157.53125 83.085297 3652.330078 85.064499 8068.790039 91.054001 724159.4375 92.062202 4073.169922 93.069702 358488.40625 94.0411 13153.200195 94.077797 2271.159912 95.048897 209329.875 95.085297 122328.109375 97.064598 14752.860352 103.054001 64944.96875 104.061897 12283.480469 105.044502 30390.039062 105.069702 396077.4375 106.064903 1962.25 106.077698 5631.870117 107.048897 191476.9375 107.085297 99143.257812 109.064598 387797.75 109.100998 54065.519531 111.0802 7877.52002 115.0541 80960.5625 116.061897 29010.630859 117.069702 177317.15625 118.077499 6229.47998 119.059998 2124.580078 119.085403 170432.6875 121.064598 16961.890625 121.100998 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165.070007 2644.939941 166.077499 2292.550049 167.0728 53488.269531 167.085495 13535.299805 168.067703 21739.519531 168.081207 10782.459961 168.093399 6588.290039 169.101105 16512.539062 170.109207 2889.350098 171.116699 10968.259766 173.132507 3580.929932 175.111801 2548.649902 181.101196 7477.990234 183.116806 8050.609863 185.132599 2499.120117 187.111801 5690.620117 195.067795 5359.069824 196.075806 5632.629883 201.127502 3045.800049 245.107498 8024.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013934816 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Norethandrolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1 INCHIAUX=ZDHCJEIGTNNEMY-XGXHKTLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934816 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934816 SCANS=1035 50.014999 4195.779785 51.0228 34022.808594 53.038399 43362.378906 55.0177 30063.480469 55.054001 138504.203125 57.033298 27063.619141 57.069698 15515.370117 65.038399 81939.140625 66.046204 8059.399902 67.054001 203822.640625 69.033302 6608.379883 69.069603 32631.849609 71.048897 7178.379883 77.038399 224069.203125 78.046204 10812.55957 79.054001 432175.03125 80.061897 3916.639893 81.033302 8036.660156 81.069702 317786.6875 83.048897 253297.046875 83.085297 9964.349609 85.064598 15909.400391 91.054001 544769.3125 93.069702 281167.6875 94.0411 13156.459961 95.048897 224421.515625 95.085297 136778.609375 97.064598 14893.150391 99.080399 3630.47998 102.046402 3497.889893 103.054001 46911.25 104.061897 9778.179688 105.044601 34829.789062 105.069702 271557.5 107.049004 170443.78125 107.085297 133009.84375 109.064598 472895.09375 109.100998 123875.070312 111.0802 8060.25 115.0541 100626.382812 116.061897 19502.800781 117.069702 125605.1875 118.077698 2843.389893 119.085403 189584.015625 121.064697 17096.849609 121.100998 131847.28125 123.080299 43278.378906 123.116699 25913.369141 125.095901 4801.640137 127.0541 4952.319824 128.061905 96106.570312 129.069702 89596.289062 130.077606 19272.050781 131.049194 4314.799805 131.085403 108762.296875 132.056793 3178.290039 133.064697 26304.449219 133.101105 84682.1875 135.080307 86019.328125 135.116699 48331.71875 137.0961 5675.540039 139.111694 4204.209961 141.069794 53245.179688 142.077606 30347.960938 143.085403 71571.390625 144.093201 9033.5 145.064697 17039.529297 145.101105 91483.320312 146.072693 3955.719971 147.080399 22517.050781 147.116806 29662.439453 147.662094 13544.839844 147.670807 28379.080078 147.678299 19041.849609 147.696503 29765.820312 147.705307 26113.060547 147.713196 8766.410156 148.088303 3629.290039 149.0961 40192.328125 149.132507 10345.240234 152.062103 5542.600098 153.069901 13444.099609 154.077606 8160.22998 155.060501 5860.75 155.085495 34933.289062 156.093307 12018.669922 157.101196 54982.769531 158.108795 3642.669922 159.080307 9872.889648 159.116806 37689.480469 161.0961 48553.070312 161.132401 28162.890625 163.111694 31801.130859 163.147995 6849.779785 165.069901 5609.859863 166.065094 5691.890137 167.0728 36733.960938 167.085602 8487.709961 168.067596 10384.040039 168.0811 5904.209961 168.093307 5035.819824 169.101196 25573.419922 170.1091 3634.879883 171.116806 46154.519531 173.132401 44517.78125 175.111801 20809.720703 175.148102 20004.560547 181.101196 4435.399902 182.109299 4717.290039 183.116806 17056.349609 185.132599 20731.699219 187.111496 6963.910156 187.148102 10772.379883 188.119598 7972.870117 189.127197 4678.330078 189.163605 4018.469971 196.075607 8359.30957 197.132401 17211.150391 198.140198 3042.540039 199.147903 4782.879883 201.127304 12413.410156 210.091293 7529.310059 211.086594 6479.450195 211.1483 9468.450195 213.163895 21050.550781 215.143204 6578.580078 215.179504 6567.350098 225.164001 4768.950195 227.179703 8641.179688 231.1745 12909.490234 245.107498 14947.200195 267.210999 3580.659912 END IONS BEGIN IONS TITLE=CCMSLIB00013934817 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dehydroepiandrosterone (DHEA)_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934817 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934817 SCANS=1036 52.9174 11374.929688 52.9198 8117.5 81.069603 13180.75 90.976402 65573.390625 97.064499 12423.469727 131.085495 8153.799805 133.100998 13019.25 135.116699 11541.280273 145.100906 9590.150391 157.1008 10115.639648 159.116699 19703.400391 171.116898 19957.910156 173.132599 14530.969727 175.148102 7400.259766 197.132401 50554.261719 211.147797 15041.959961 213.163803 147195.09375 220.934601 19716.769531 231.1745 70947.710938 253.195206 162527.703125 271.205902 121060.03125 289.216309 23342.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013934818 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dehydroepiandrosterone (DHEA)_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934818 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934818 SCANS=1037 52.918098 10224.610352 81.069603 33589.269531 90.976402 51300.300781 93.069801 7857.689941 95.085403 9050.610352 97.064598 28574.259766 105.069702 11839.5 107.085197 13170.360352 119.085403 12577.30957 121.100899 5608.370117 131.085403 23470.630859 133.100998 40309.660156 135.116592 26917.490234 143.085403 9393.730469 145.100998 35760.738281 147.116806 19737.449219 155.085602 5313.430176 157.100998 41811.558594 159.116699 45140.488281 163.111694 5450.77002 169.100601 8218.419922 171.116699 42186.699219 173.132401 23494.300781 175.147598 6269.810059 183.116806 14344.94043 185.132294 15877.519531 187.148804 4041.75 197.132401 76435.359375 211.147705 26315.230469 213.163803 183640.234375 231.1745 15820.879883 253.195404 63597.53125 271.205811 19207.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013934819 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dehydroepiandrosterone (DHEA)_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934819 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934819 SCANS=1038 43.0177 2790.22998 52.9175 16811.320312 52.919399 9037.269531 55.054199 4887.959961 67.054001 11658.259766 69.069603 6073.240234 79.054001 15073.129883 81.069603 56191.070312 90.976402 14477.919922 91.054001 20464.699219 93.069702 24253.279297 95.085297 16761.179688 97.064598 19419.669922 105.069702 31569.839844 107.085403 18583.660156 117.069702 11647.849609 119.085403 23719.199219 121.100899 7755.649902 129.069794 13425.410156 131.085403 43746.300781 133.100998 57777.398438 135.116699 18429.970703 143.085403 21400.099609 145.101196 51601.539062 147.116806 26844.980469 155.085205 13227.089844 157.101105 68325.492188 159.116699 42758.339844 169.100998 20737.310547 171.116806 50092.121094 173.132294 17914.529297 182.108795 4871.160156 183.116699 19390.980469 185.132401 18770.150391 197.132401 48071.640625 211.148193 16860.269531 213.163803 78431.46875 253.195496 11373.05957 END IONS BEGIN IONS TITLE=CCMSLIB00013934820 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dehydroepiandrosterone (DHEA)_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934820 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934820 SCANS=1039 52.9179 14622.700195 52.9189 4429.129883 55.054001 8691.759766 67.054001 20036.410156 69.069702 6253.970215 79.054001 36180.941406 81.069603 65292.460938 91.054001 47499.859375 93.069603 31110.820312 95.085403 17175.900391 97.064499 17444.939453 105.069603 56155.289062 107.085297 16473.220703 117.069702 23390.009766 119.085297 29734.890625 129.069702 27313.900391 130.077896 3966.080078 131.085403 54561.070312 133.101105 34418.128906 141.069595 7177.120117 142.077698 17672.339844 143.085297 31766.019531 144.092606 3137.070068 145.100998 45812.148438 147.116806 16256.240234 155.085495 22760.789062 156.093307 11396.120117 157.101196 62756.339844 159.116806 28266.779297 167.086197 5219.890137 169.101105 23877.580078 171.116898 41306.890625 173.132401 9342.830078 182.109207 11931.900391 183.116806 15501.200195 185.132202 8616.919922 197.132401 20133.640625 213.164398 15021.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013934821 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dehydroepiandrosterone (DHEA)_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934821 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934821 SCANS=1040 43.0177 9719.299805 52.917301 13457.639648 52.9189 4628.77002 52.9198 11258.379883 55.0541 19093.619141 67.054001 32196.820312 69.069504 2414.590088 77.0383 2909.530029 79.054001 56963.789062 81.069603 69625.632812 91.054001 97558.007812 93.069702 32348.929688 95.049004 10413.379883 95.085403 12903.650391 97.064598 13871.269531 105.069603 86088.5625 107.085503 10919.320312 115.054199 10303.490234 116.061699 2619.209961 117.069702 36389.421875 119.085197 30303.560547 128.061798 27146.480469 129.069702 52042.171875 130.077499 11068.870117 131.085403 48549.78125 133.100998 13600.509766 141.069702 21598.939453 142.077606 35175.519531 143.085403 35502.769531 144.093201 8170.339844 145.100998 28253.390625 147.116898 5261.890137 154.077698 2625.22998 155.085403 27366.869141 156.093201 18900.730469 157.100998 36289.859375 159.116501 9882.69043 167.085495 20138.480469 168.093094 6278.649902 169.101303 20616.019531 171.117004 18554.050781 181.101303 8933.900391 182.108597 12771.790039 183.116898 10873.959961 197.131897 3648.719971 END IONS BEGIN IONS TITLE=CCMSLIB00013934822 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dehydroepiandrosterone (DHEA)_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934822 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934822 SCANS=1041 41.038502 6548.299805 43.0177 8424.5 52.917801 15271.089844 52.9193 10588.089844 55.054001 20903.160156 67.054001 33902.558594 79.054001 67134.109375 81.069603 52467.929688 91.054001 129183.007812 93.069603 25827.720703 95.048897 25559.449219 95.085297 5680.450195 103.054199 8165.339844 105.069702 86705.21875 115.054001 26974.189453 116.061897 10036.929688 117.069702 37752.96875 119.085403 20353.339844 128.061798 50410.28125 129.069702 60122.679688 130.077606 14818.849609 131.085403 29828.160156 141.069702 42743.730469 142.077606 38792.621094 143.085403 26033.75 144.093094 5270.799805 145.1008 10947.19043 153.069901 13979.299805 155.085403 27729.330078 156.093399 12784.459961 157.101303 19422.630859 167.085495 24698.089844 169.101196 10781.629883 181.100403 8554.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013934823 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dehydroepiandrosterone (DHEA)_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934823 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934823 SCANS=1042 55.0541 6667.5 65.038399 10159.0 67.054001 17519.289062 77.038399 12637.129883 79.054001 39167.519531 81.069702 39153.570312 91.054001 90000.75 93.069801 19307.339844 95.048897 28659.570312 95.085197 6391.0 97.064697 6471.709961 105.069702 46590.371094 107.085403 4142.72998 115.054001 39693.691406 117.069702 22195.880859 119.085403 13447.099609 128.061905 44883.890625 129.069702 34395.429688 131.085403 26698.810547 133.100998 17001.839844 141.069794 34916.519531 142.077606 22102.220703 143.085403 19211.919922 145.100906 18505.029297 147.665207 15291.160156 147.675003 22873.619141 147.696396 24025.119141 147.706696 19603.609375 147.715805 4783.790039 152.061707 8169.299805 153.069794 10354.05957 155.085403 16030.240234 157.101196 32808.589844 159.117096 11222.589844 167.085403 9292.799805 169.101105 11682.280273 171.116806 18997.169922 182.109497 4365.799805 183.115707 4443.859863 197.133102 11323.179688 213.163696 11345.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013934824 PEPMASS=367.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone sulfate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@H]2OS(O)(=O)=O INCHI=InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=GSLOLTKGVZFNKZ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934824 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934824 SCANS=1043 81.069702 86702.640625 93.069801 28554.119141 95.085403 37737.089844 105.069801 16857.800781 107.085403 32423.339844 109.101097 41159.800781 121.064697 2741038.0 121.101097 46235.109375 123.116699 23221.269531 133.064697 79459.867188 133.101196 40990.761719 135.080307 86565.921875 135.116699 1732075.0 137.132401 15729.589844 147.080399 240411.265625 147.116806 125009.34375 149.132401 246116.625 159.080399 62867.589844 161.0961 57726.339844 161.132401 136327.875 173.095993 489759.96875 175.111603 18386.169922 179.143097 17669.970703 187.111603 131483.875 213.127304 23000.949219 269.189911 534909.1875 287.200409 90174.046875 367.157104 447710.625 END IONS BEGIN IONS TITLE=CCMSLIB00013934825 PEPMASS=367.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone sulfate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@H]2OS(O)(=O)=O INCHI=InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=GSLOLTKGVZFNKZ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934825 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934825 SCANS=1044 41.038898 2141.040039 51.023102 1371.920044 52.917999 1664.560059 52.918598 1549.040039 53.038799 1512.359985 55.054298 2300.209961 59.048901 2551.820068 67.0541 18959.550781 69.069801 6226.680176 77.038803 7283.799805 79.0541 32527.939453 81.069702 110544.296875 83.085403 2610.129883 91.054199 26134.259766 93.069702 95545.257812 95.049004 8471.330078 95.085403 51345.339844 105.069801 37334.160156 107.085403 81803.921875 109.101097 44520.761719 119.085503 20032.490234 120.735397 3490.689941 121.064697 3086347.0 121.100899 37937.378906 121.395401 3612.590088 122.068001 10964.870117 123.080498 4148.129883 123.116699 12286.849609 131.085205 2653.25 133.064804 51410.359375 133.101196 40367.289062 135.080505 97381.09375 135.116699 1049877.125 136.120102 4535.790039 137.132507 3156.340088 145.064804 16013.589844 145.101196 7894.169922 147.080505 184602.84375 147.116806 143792.65625 149.0961 2627.610107 149.132401 152383.46875 154.676407 1744.339966 158.072906 1998.640015 159.080505 54258.398438 159.116394 1692.180054 161.096207 51608.300781 161.132507 85111.71875 171.080505 3357.649902 173.0961 367914.59375 174.098999 1543.670044 175.111694 24055.220703 179.143005 11384.879883 185.095795 1934.780029 187.111801 72677.726562 189.127502 3110.350098 199.111801 8660.75 201.127396 3846.77002 213.127502 15307.820312 227.143005 4166.799805 241.159302 2191.340088 269.190308 38761.738281 287.200989 5740.529785 367.157196 6500.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013934826 PEPMASS=367.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone sulfate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@H]2OS(O)(=O)=O INCHI=InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=GSLOLTKGVZFNKZ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934826 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934826 SCANS=1045 41.038601 2796.110107 43.017799 1152.380005 51.0229 3073.850098 52.917198 8510.740234 52.918201 9484.629883 52.919102 8140.97998 52.919998 4219.319824 53.038601 1961.26001 55.017799 1529.209961 55.0541 7412.569824 59.049 2747.129883 65.038597 1844.150024 67.054001 45458.578125 69.069702 12395.540039 77.038498 19796.449219 79.054001 92768.109375 81.069702 132485.0625 83.085403 2624.73999 91.054001 86781.601562 93.069702 243412.828125 95.042702 1088.48999 95.048897 35720.539062 95.085297 57477.511719 103.054001 5305.859863 105.044601 7557.350098 105.069702 85346.976562 107.048897 1421.280029 107.085403 160414.640625 109.064697 3155.820068 109.100998 33274.960938 115.054497 1615.839966 117.069801 6637.560059 119.085503 44931.839844 120.735603 4492.359863 121.064697 3348916.25 121.1008 21258.509766 121.394798 4395.359863 122.067902 11391.200195 123.080498 2851.870117 123.1166 4844.129883 129.069702 1719.569946 130.077896 1249.540039 131.085495 8784.360352 132.056702 1713.640015 133.064804 35635.738281 133.0905 1251.819946 133.101105 40215.351562 135.080399 98325.289062 135.116699 580922.5 136.120193 2064.550049 143.085693 2753.560059 145.064804 28512.089844 145.101105 31985.099609 146.0728 1440.079956 147.080399 152747.203125 147.116806 118582.570312 149.095901 2004.300049 149.132401 75346.296875 154.6772 1074.670044 155.085693 6948.350098 158.072693 14989.030273 159.080399 47267.609375 159.116699 3540.23999 161.096207 47551.390625 161.132507 37503.808594 171.080307 6596.109863 173.0961 246159.484375 175.111801 21715.599609 179.143402 3648.22998 185.095596 1728.660034 187.111801 32432.869141 199.111893 6854.080078 201.127106 1251.859985 213.127594 6159.169922 269.189606 1834.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013934827 PEPMASS=367.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone sulfate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@H]2OS(O)(=O)=O INCHI=InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=GSLOLTKGVZFNKZ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934827 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934827 SCANS=1046 41.038601 4450.25 43.0177 3241.51001 51.0229 7160.430176 52.9174 5190.439941 52.917999 10037.290039 52.919102 9867.209961 52.919998 2424.949951 53.038601 3688.080078 55.0177 4840.120117 55.054001 17827.109375 65.038498 4754.52002 67.054001 72529.328125 69.069702 15108.330078 77.038399 54833.808594 78.046402 2552.26001 79.054001 158038.1875 81.069702 141570.8125 91.054001 248347.0625 93.069702 431103.53125 95.049004 122804.421875 95.085297 53797.371094 103.054001 20355.119141 105.044601 24430.509766 105.069702 145984.90625 107.048897 4964.919922 107.085403 182927.359375 109.064598 7897.129883 109.100998 18295.900391 115.054199 8964.129883 117.069801 21771.160156 119.085503 70059.5 120.735802 4490.140137 121.064697 3112499.25 121.395103 4717.669922 122.068001 11327.599609 129.069794 5778.080078 130.077499 6016.549805 131.049301 2908.080078 131.085403 15155.400391 132.0569 8547.099609 133.064804 21102.960938 133.101105 31682.890625 135.080399 72925.648438 135.116699 242222.796875 141.070297 2624.340088 143.085602 6288.810059 144.0569 3386.939941 145.064804 37214.960938 145.101196 48439.609375 146.072601 6255.660156 147.080399 103127.390625 147.116806 62085.050781 149.132507 27818.060547 155.085693 13736.240234 158.072601 39287.328125 159.080399 36207.21875 159.116501 2923.060059 160.088196 3212.320068 161.096207 30222.689453 161.132507 10058.219727 171.080399 6967.899902 172.088501 3392.379883 173.0961 112576.492188 175.111801 9933.860352 187.111801 10126.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013934828 PEPMASS=367.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone sulfate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@H]2OS(O)(=O)=O INCHI=InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=GSLOLTKGVZFNKZ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934828 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934828 SCANS=1047 51.0228 14029.05957 55.0541 29054.470703 67.054001 86739.78125 69.069702 15842.830078 77.038399 139517.3125 79.054001 196516.796875 81.069702 141053.703125 91.054001 515911.6875 93.069702 526728.0625 95.049004 337758.375 95.085297 40658.859375 103.0541 51703.429688 105.044601 66959.070312 105.069702 180587.328125 107.085403 134082.703125 109.064697 14731.730469 115.054199 23724.589844 117.069801 37234.871094 119.085503 75869.179688 121.064697 2445049.25 130.077606 13578.540039 131.085403 14891.709961 132.0569 19287.949219 133.101105 19626.759766 135.080399 35173.128906 135.116699 78543.523438 145.064804 39552.839844 145.101105 31961.320312 147.080399 57678.910156 147.116806 23346.390625 155.085693 13436.070312 158.072601 52339.679688 159.080399 20315.710938 161.096207 14105.349609 173.0961 32527.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013934829 PEPMASS=367.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone sulfate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@H]2OS(O)(=O)=O INCHI=InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=GSLOLTKGVZFNKZ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934829 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934829 SCANS=1048 51.0228 27549.150391 55.054001 36751.949219 65.038399 24379.439453 67.054001 89997.070312 77.038399 273840.4375 79.054001 210720.453125 81.069702 127232.171875 91.054001 815718.375 93.069702 500423.5625 95.049004 664551.1875 95.085297 26630.220703 103.054001 87022.46875 105.044601 137314.515625 105.069702 186328.015625 107.085403 82443.53125 109.064697 17422.869141 115.0541 45168.101562 117.069801 40466.230469 119.085503 59257.261719 121.064697 1647696.0 129.069794 18561.75 130.077606 18509.240234 132.0569 27160.990234 135.116699 21268.019531 145.064804 35557.390625 147.080399 24938.289062 158.072601 45601.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013934830 PEPMASS=367.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Boldenone sulfate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@H]2OS(O)(=O)=O INCHI=InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=GSLOLTKGVZFNKZ-KZYORJDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934830 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934830 SCANS=1049 53.038399 16406.019531 55.0541 20847.109375 65.038399 50498.511719 67.054001 62716.261719 77.038399 345828.09375 78.046204 25511.580078 79.054001 159308.34375 81.069702 105271.703125 91.054001 602872.8125 93.069702 342864.3125 95.049004 513765.09375 95.085297 32799.5 103.0541 59634.328125 105.044601 106836.640625 105.069801 133921.296875 107.085403 104135.882812 115.054199 45870.738281 117.069801 26591.519531 119.085503 48431.78125 121.064697 1998280.125 129.069794 16021.799805 133.101196 18305.460938 135.080399 39398.761719 135.116699 158934.796875 145.064804 34118.230469 145.101196 23822.210938 147.080505 61853.488281 147.116806 38685.871094 147.673492 16187.269531 147.695694 16571.419922 147.704407 16626.519531 149.132507 19287.410156 158.072601 30818.759766 159.080399 22901.599609 161.096207 18464.910156 173.0961 79390.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013934831 PEPMASS=157.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5,6-Dimethyl-2-thiouracil_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(=O)NC(=S)N1 INCHI=InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10) INCHIAUX=MEAKRQUSGACTFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934831 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934831 SCANS=1050 40.0135 13.1 40.018101 12.45 40.027802 14.65 40.033901 13.3 40.0513 17.030001 40.090599 90.32 40.104401 12.5 40.117901 14.24 40.1259 15.09 40.154202 12.86 40.195702 14.62 40.205299 12.54 40.216 34.619999 40.2271 14.74 40.236698 12.87 40.237598 12.33 40.272999 13.34 40.285 15.43 40.321602 12.82 40.338699 12.32 40.3615 12.07 40.380402 13.78 40.395199 11.86 40.395901 14.16 40.3993 13.9 40.419201 13.36 40.424301 15.65 40.425999 13.57 40.428699 14.06 40.431 11.84 40.442501 13.02 40.446499 13.81 40.4762 12.97 40.484798 16.15 40.489799 13.15 40.510201 12.98 40.5369 13.14 40.550598 12.39 40.558201 12.34 40.558498 13.29 40.565201 14.39 40.568901 13.27 40.587898 13.69 40.588799 11.96 40.593498 11.15 40.610699 24.709999 40.624401 13.29 40.6422 13.24 40.644402 12.57 40.661598 13.41 40.668598 10.9 40.675499 14.82 40.6772 14.0 40.680599 11.3 40.681999 13.27 40.683998 14.35 40.693901 16.639999 40.6987 11.92 40.723 14.81 40.7742 15.69 40.7813 14.52 40.791199 13.31 40.819599 13.08 40.825699 14.56 40.855801 12.39 40.8657 12.98 40.867699 13.38 40.877499 13.08 40.880501 13.2 40.8922 14.46 40.924301 13.33 40.927898 13.2 40.934898 24.709999 40.936798 14.32 40.941002 12.17 40.959301 11.95 40.9632 15.57 40.965199 13.56 40.970798 13.35 40.979801 12.78 40.995399 17.129999 41.015202 15.02 41.0214 14.13 41.021801 13.05 41.032001 14.12 41.050598 14.18 41.060699 13.21 41.078201 12.61 41.093601 12.28 41.095299 14.42 41.101398 14.06 41.110901 18.700001 41.1227 13.02 41.136902 12.49 41.158199 11.97 41.180099 14.52 41.205002 13.65 41.2169 12.46 41.2201 14.56 41.237999 14.23 41.276299 12.65 41.289799 13.14 41.299702 12.95 41.305302 14.83 41.309101 12.88 41.3111 15.48 41.3116 29.280001 41.314499 17.16 41.318802 13.13 41.322102 13.32 41.374401 14.25 41.375 13.03 41.398201 12.96 41.398998 12.63 41.403702 13.72 41.413799 14.55 41.4254 13.15 41.425999 14.92 41.442101 14.04 41.452801 15.76 41.4561 13.35 41.465199 15.62 41.468899 13.61 41.4715 13.43 41.4757 14.95 41.4799 12.82 41.4935 14.91 41.495098 37.439999 41.510399 13.79 41.514702 15.83 41.523102 14.75 41.5457 14.43 41.554199 12.24 41.5793 12.89 41.585701 14.14 41.593899 12.6 41.615002 12.04 41.632599 12.12 41.637501 12.77 41.6423 12.3 41.656799 14.43 41.6623 22.76 41.671501 14.22 41.698399 12.53 41.7005 11.44 41.702702 14.04 41.718399 13.81 41.722099 14.0 41.740002 13.61 41.744999 26.879999 41.753899 15.24 41.765202 18.559999 41.7668 13.61 41.770199 14.22 41.780499 17.99 41.783901 14.47 41.8134 13.97 41.827801 14.92 41.838699 12.77 41.844601 13.72 41.8526 14.3 41.853802 13.39 41.8591 12.99 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15.3 109.936798 16.41 109.9422 14.63 109.9823 13.8 110.002998 13.7 110.010399 15.88 110.066299 13.78 110.0812 13.52 110.098701 14.81 110.120499 16.17 110.182297 14.98 110.209396 16.620001 110.265297 14.2 110.2883 16.73 110.310699 14.18 110.315002 12.52 110.345802 14.39 110.387802 28.690001 110.425797 14.39 110.5158 14.47 110.522202 30.780001 110.569 14.35 110.629204 13.36 110.6455 13.9 110.691399 13.77 110.731796 15.07 110.8078 17.74 110.856903 12.67 110.859497 13.69 110.920303 15.37 110.954399 14.23 111.023697 14.3 111.045197 15.03 111.070503 12.69 111.079803 48.66 111.120598 25.959999 111.169899 14.28 111.2239 13.03 111.251297 12.57 111.271698 12.73 111.309601 14.79 111.411697 29.6 111.472504 15.5 111.496803 15.65 111.566002 13.86 111.5951 13.41 111.668602 14.96 111.805702 13.89 111.831703 15.89 111.865196 14.07 111.9133 14.99 111.9254 13.28 111.979897 14.7 112.0214 4954.419922 112.030296 13.22 112.054604 16.200001 112.062698 15.44 112.114304 15.47 112.328796 13.79 112.335403 14.43 112.387398 28.940001 112.403297 13.16 112.409401 13.11 112.442902 12.66 112.460602 14.95 112.497101 14.23 112.673798 16.1 112.721199 14.19 112.737602 16.379999 112.740402 15.27 112.750298 16.82 112.791702 16.08 112.798302 14.69 112.919601 13.06 112.929001 13.81 113.106201 15.12 113.157303 13.54 113.193497 14.53 113.271698 13.73 113.389999 14.51 113.565201 12.87 113.580597 15.09 113.585999 16.98 113.614502 14.44 113.655098 15.48 113.765701 13.24 113.803001 15.0 113.820602 15.66 113.834602 14.07 113.929604 12.98 113.9366 27.07 113.961502 13.5 114.026604 11.75 114.036903 940.570007 114.044197 15.37 114.069801 11.7 114.076103 15.9 114.1689 17.42 114.189102 13.64 114.239799 13.58 114.279602 14.43 114.298103 13.95 114.317596 14.1 114.322998 12.92 114.363403 15.51 114.408997 15.04 114.415901 13.79 114.419899 12.51 114.445396 16.49 114.488701 16.26 114.560799 13.18 114.660896 13.33 114.678101 13.67 114.789902 16.370001 114.803596 13.09 114.831299 14.4 114.869202 13.26 114.981102 16.629999 114.999199 14.83 115.012604 23.639999 115.021103 19092.140625 115.077797 15.85 115.086502 15.36 115.103699 13.1 115.126801 16.209999 115.1362 15.99 115.146103 13.91 115.288101 14.08 115.305298 13.05 115.322899 14.5 115.3536 12.78 115.384598 14.37 115.394699 14.07 115.423401 16.16 115.442101 18.34 115.498497 14.01 115.522499 13.34 115.525597 30.059999 115.544197 14.31 115.817802 15.83 115.8647 13.48 115.898201 12.74 115.937202 13.76 115.9748 14.11 116.069099 14.96 116.077904 14.98 116.172501 14.77 116.356102 14.77 116.376701 13.58 116.390198 14.22 116.429298 14.53 116.4729 13.75 116.492798 13.05 116.505302 13.86 116.507599 15.05 116.544098 12.34 116.657501 13.72 116.699303 13.99 116.863602 13.7 116.886299 15.23 116.903999 15.6 116.927902 15.39 116.959702 14.55 116.992897 15.26 117.039902 16.02 117.0756 13.8 117.090103 14.38 117.114601 15.94 117.132797 12.98 117.153198 12.07 117.182503 30.0 117.216797 15.67 117.316399 12.99 117.321503 14.88 117.3302 13.38 117.419098 13.78 117.459801 13.45 117.532402 14.54 117.575104 14.31 117.588303 14.0 117.706398 14.35 117.743401 13.31 117.809402 13.95 117.879799 12.63 117.996498 13.4 118.022598 13.15 118.058601 15.09 118.448799 16.4 118.474297 14.24 118.478104 13.51 118.481102 14.25 118.554398 13.35 118.599998 14.79 118.688797 14.98 118.7416 13.77 118.810898 14.2 118.9058 12.66 118.9104 14.69 118.917999 15.33 118.966103 16.82 119.045303 15.01 119.059799 16.23 119.180298 16.82 119.287201 14.37 119.339798 16.24 119.386101 14.88 119.419701 14.79 119.4562 13.56 119.471497 12.83 119.475304 15.62 119.492897 14.67 119.569603 14.48 119.699699 14.68 119.7146 14.04 119.849297 14.69 119.865402 13.45 119.965202 12.62 119.974701 14.91 119.992897 16.059999 120.026497 14.09 120.045998 15.07 120.0485 14.46 120.154999 13.46 120.367401 15.45 120.462097 13.16 120.489197 12.33 120.553101 12.8 120.595901 19.27 120.635803 13.92 120.743797 13.51 120.773399 14.23 120.8255 15.17 120.873901 14.72 120.968903 15.87 121.035301 14.18 121.0895 16.190001 121.100899 206.080002 121.126503 13.22 121.161201 15.06 121.212303 15.61 121.3013 16.57 121.387299 14.34 121.607597 13.78 121.626503 13.68 121.671898 16.709999 121.689301 15.52 121.7173 13.89 121.775902 14.65 121.926498 12.75 121.960403 27.040001 121.975502 13.97 122.126404 13.94 122.1381 14.0 122.188499 13.74 122.294998 16.43 122.298599 13.78 122.396004 13.52 122.451698 13.67 122.528603 13.67 122.540199 14.05 122.586998 13.89 122.715401 15.93 122.731499 13.29 122.859802 28.549999 122.916901 13.0 123.0186 15.45 123.055099 7191.259766 123.076302 13.31 123.2705 14.88 123.274101 16.26 123.293999 13.45 123.343903 13.22 123.412003 13.43 123.435097 13.96 123.454697 14.18 123.475197 13.44 123.488701 16.870001 123.556198 14.32 123.672897 14.48 123.773697 15.97 123.828598 15.9 123.851601 12.66 123.870796 15.19 123.874397 14.01 123.920898 14.49 123.999298 17.309999 124.039597 72.519997 124.063698 38.669998 124.0755 31.35 124.0979 13.84 124.129303 15.56 124.146797 17.25 124.193497 17.77 124.265404 13.3 124.307198 12.25 124.324699 14.34 124.362503 13.24 124.386497 13.27 124.418999 13.86 124.533501 14.33 124.560898 29.629999 124.663399 14.03 124.801201 14.47 124.9618 15.96 124.997597 13.8 125.034401 68.040001 125.059097 12.87 125.070999 17.42 125.076897 15.16 125.108498 18.33 125.330101 13.26 125.396301 14.4 125.459198 14.43 125.485603 15.19 125.601898 17.780001 125.636101 13.56 125.852699 14.53 125.927101 34.130001 125.949898 14.02 125.9608 13.38 126.186798 14.25 126.213097 14.09 126.224098 13.32 126.241798 13.56 126.2556 13.95 126.292603 14.1 126.306198 14.17 126.418297 14.44 126.431999 17.809999 126.548798 14.2 126.705101 18.08 126.749397 17.280001 126.763 13.62 126.890099 13.84 127.078796 15.09 127.201202 15.06 127.378601 14.23 127.393402 13.6 127.436897 14.77 127.585098 15.65 127.597702 13.32 127.6427 13.99 127.713898 13.23 127.735397 13.31 127.743301 15.0 127.750999 13.97 127.790802 17.110001 127.848297 15.62 127.8731 14.86 127.917297 13.4 127.927902 13.36 127.9515 14.98 128.1194 14.26 128.257706 14.16 128.288101 15.77 128.331299 12.61 128.406403 13.24 128.436203 13.94 128.524002 14.38 128.571106 33.759998 128.636597 14.05 128.710297 14.49 128.730698 14.51 128.872696 15.3 128.892502 15.35 128.901199 15.26 128.945297 15.53 128.986298 30.440001 129.047806 888.960022 129.121597 15.25 129.276505 12.88 129.350601 13.48 129.366302 13.92 129.445099 14.91 129.450302 13.92 129.468506 17.43 129.505203 16.57 129.656296 16.129999 129.814896 15.99 129.828796 13.55 129.8974 15.0 129.938599 15.2 129.959595 14.59 130.031403 160.929993 130.074097 52.57 130.142502 14.72 130.158493 12.59 130.271805 27.190001 130.286499 14.21 130.429001 17.139999 130.455795 13.23 130.463394 13.53 130.487503 13.55 130.617203 12.83 130.628799 14.76 130.683197 13.71 130.686203 14.27 130.694199 16.15 130.737595 14.24 130.758896 14.82 130.790802 14.32 130.948303 14.48 131.042999 13.95 131.054596 13.67 131.182098 15.36 131.201401 13.21 131.248093 14.63 131.450302 14.16 131.467102 16.6 131.529404 13.81 131.561203 14.48 131.579895 15.45 131.950394 14.82 132.152405 14.09 132.212204 13.9 132.233795 14.09 132.258698 15.99 132.318695 13.6 132.3629 16.190001 132.372101 13.82 132.480698 13.41 132.506393 17.629999 132.634399 15.44 132.825195 13.89 132.899307 16.620001 132.915207 14.19 132.930298 14.98 133.048904 17.469999 133.063797 12.71 133.103607 15.91 133.118301 13.5 133.131393 13.67 133.168701 16.08 133.189102 13.2 133.223495 13.36 133.238403 14.35 133.260406 14.47 133.362503 13.31 133.715195 14.88 133.774094 15.73 133.835007 15.39 133.9552 13.75 134.018097 13.1 134.053207 13.99 134.095993 15.4 134.110001 15.23 134.144699 14.16 134.164902 13.31 134.215302 13.93 134.271698 13.29 134.3022 13.99 134.612106 28.91 134.637695 16.35 134.675797 15.06 134.761307 15.38 134.774796 14.79 135.067703 15.52 135.071899 16.48 135.095795 16.059999 135.151398 15.45 135.166504 14.7 135.234207 13.3 135.237701 14.63 135.250595 16.120001 135.430801 16.33 135.546906 67.82 135.556107 14.52 135.603806 16.059999 135.625305 12.69 135.693497 15.77 135.802002 14.21 135.8078 17.35 135.914001 12.63 135.996094 13.1 136.100906 14.14 136.139404 14.88 136.173401 13.82 136.190094 12.68 136.202194 13.05 136.209305 12.34 136.231506 14.59 136.270493 14.11 136.468903 15.18 136.518906 13.8 136.597397 14.44 136.6073 14.81 136.626907 14.66 136.662994 15.03 136.773499 13.95 136.777405 13.32 136.817596 15.79 136.889999 18.459999 136.9552 13.31 136.959595 12.65 136.994095 13.28 136.999695 15.29 137.061096 14.92 137.237396 14.9 137.281006 18.540001 137.294296 13.69 137.309494 13.68 137.433701 14.79 137.548203 16.200001 137.664597 12.95 137.761795 14.04 137.770401 13.5 137.904404 13.24 137.940308 15.27 138.040802 30.24 138.045197 33.419998 138.070908 13.83 138.190598 15.92 138.270599 14.85 138.381897 13.91 138.451401 16.51 138.5849 14.53 138.639297 15.78 138.644394 13.47 138.755203 13.27 138.777603 15.92 138.989105 14.38 138.995499 15.18 139.032394 8019.689941 139.091995 16.82 139.110794 32.939999 139.172607 16.809999 139.214493 13.56 139.488098 13.34 139.608795 104.389999 139.617096 14.67 139.6604 16.379999 139.718002 44.52 139.770493 16.9 139.778595 13.46 139.813004 16.450001 139.819107 17.940001 139.831802 15.39 139.837601 13.39 139.850006 16.639999 139.8573 32.41 139.883698 15.45 139.936401 13.43 139.942093 13.38 140.005997 21.59 140.016403 300414.15625 140.028 200.570007 140.185699 14.87 140.336395 15.44 140.509506 13.74 140.547195 14.69 140.654205 12.37 140.732803 14.03 140.849792 15.39 140.941406 13.99 140.971893 14.29 141.019104 531.130005 141.053406 16.59 141.065796 21082.419922 141.077606 131.559998 141.111404 18.42 141.143799 14.69 141.236603 13.5 141.276199 15.41 141.284302 15.91 141.290802 13.5 141.617599 15.53 141.666 14.07 141.690094 14.34 141.786194 15.37 141.8591 16.5 141.929001 14.37 141.932999 14.5 141.956696 15.18 141.976593 13.16 141.988907 14.99 142.029099 14.39 142.045502 15.05 142.219894 18.9 142.711502 13.85 142.770599 17.01 142.775696 14.82 142.843506 17.51 142.9366 14.99 143.002304 14.28 143.082199 14.42 143.149399 14.6 143.210602 14.07 143.286194 13.29 143.337402 16.139999 143.354095 14.14 143.411102 14.79 143.558701 14.8 143.772705 28.49 143.786606 13.27 144.016693 15.71 144.026703 15.45 144.082993 14.5 144.189102 15.44 144.213104 14.26 144.3358 15.97 144.410294 13.8 144.414307 13.33 144.455399 12.99 144.511597 12.53 144.572998 13.86 144.694794 14.02 144.796906 14.25 144.829102 14.7 144.860306 13.5 144.994202 14.29 145.027496 16.26 145.174103 13.29 145.280899 14.19 145.296402 14.46 145.463303 16.700001 145.701599 14.4 145.754593 13.84 145.773102 14.69 145.8414 14.28 145.911301 15.73 146.1548 18.07 146.286407 15.55 146.345703 13.83 146.645203 15.0 146.656296 14.7 146.976593 13.64 147.049393 14.26 147.164993 14.7 147.202393 17.65 147.362 14.54 147.523407 14.82 147.537292 14.37 147.545303 15.28 147.884995 15.95 147.943405 15.57 147.961197 15.64 148.015793 13.47 148.079407 13.75 148.253601 13.54 148.290802 14.43 148.332993 13.43 148.360199 14.36 148.378601 12.84 148.580093 13.34 148.617096 13.17 148.623199 12.74 148.648193 14.76 148.677094 16.34 149.036194 13.94 149.143906 13.3 149.203705 15.0 149.2603 17.190001 149.396301 13.11 149.403397 15.99 149.459 14.75 149.573502 13.62 149.617905 17.58 149.7146 15.13 149.781296 104.800003 149.840393 15.34 149.933105 13.76 149.952698 13.69 150.062302 16.42 150.205795 16.959999 150.478897 12.7 150.633301 13.06 150.794205 13.47 150.830505 15.13 150.907196 15.56 150.979202 14.51 151.036896 15.33 151.090897 13.25 151.130402 14.58 151.1353 15.48 151.233002 16.780001 151.248901 13.91 151.280197 16.32 151.470398 13.56 151.606995 13.97 151.668793 14.11 151.704605 14.14 151.733002 15.43 151.928207 13.28 152.029999 16.219999 152.085297 14.06 152.115997 16.040001 152.123703 18.049999 152.274597 15.29 152.344101 15.95 152.470703 14.09 152.5755 16.190001 152.713104 15.03 152.845001 13.7 152.985199 15.17 153.011398 15.82 153.215103 13.31 153.3452 14.85 153.380005 16.620001 153.411102 14.7 153.415207 13.97 153.487198 14.04 153.528793 13.61 153.598907 14.89 153.632507 30.08 153.838303 14.03 153.874405 15.26 154.0672 15.08 154.077805 17.83 154.220306 34.049999 154.319 15.38 154.591599 15.39 154.814499 14.44 154.8862 30.290001 154.927994 13.83 154.988297 14.55 155.208206 16.440001 155.424103 13.89 155.509003 13.39 155.5159 15.76 155.605301 14.21 155.634506 13.52 155.7388 15.39 155.795197 13.67 155.804001 12.93 155.9646 15.28 156.034103 31.32 156.084702 314.109985 156.137802 14.7 156.188004 16.389999 156.282394 15.33 156.388794 14.76 156.558105 2204.51001 156.617096 14.46 156.714096 15.69 156.721802 14.79 156.727493 17.27 156.748993 13.83 156.8311 13.05 157.028595 45.299999 157.042999 1975152.25 157.057297 226.210007 157.085495 408.059998 157.170197 43.66 157.196899 14.69 157.258408 15.89 157.341507 14.5 157.451797 14.04 157.522202 16.360001 157.530304 2337.98999 157.542999 15.96 157.675598 15.65 157.735504 14.18 157.746902 13.93 157.761795 14.34 157.880905 13.64 157.942307 14.71 157.981003 15.23 158.045807 5308.399902 158.051498 13.64 158.082108 29.35 158.106903 13.64 158.122101 15.03 158.384399 14.96 158.391495 13.83 158.545197 13.78 158.618698 14.6 158.628799 12.77 158.779907 15.61 158.787994 13.1 158.822495 13.34 158.921097 16.200001 158.970001 15.31 159.015198 14.84 159.052307 15.14 159.240402 27.58 159.337097 13.9 159.360397 16.469999 159.376205 13.06 159.475601 13.79 159.484299 19.709999 159.509903 31.76 159.674194 15.17 159.688202 15.31 159.748703 13.35 159.779907 14.92 159.9086 15.29 159.9375 13.72 159.973694 14.0 160.079193 15.14 160.094101 14.13 160.253799 29.98 160.307297 14.42 160.448807 14.92 160.612305 15.94 160.617096 14.14 160.642502 15.67 160.736801 31.18 160.763306 15.14 160.8293 15.32 160.890106 16.73 161.314697 15.22 161.406693 13.22 161.466003 15.75 161.482498 15.76 161.531006 14.95 161.545807 13.37 161.597198 15.39 161.653702 13.6 161.708496 16.35 161.799194 14.29 161.805298 14.96 161.829803 14.88 161.910706 14.98 162.027298 14.1 162.127396 13.35 162.136505 13.34 162.300293 14.94 162.442703 13.21 162.466797 14.19 162.485199 16.200001 162.511398 13.86 162.567398 14.41 162.759094 15.57 162.766907 16.65 162.854004 14.66 162.8638 14.57 163.115601 15.97 163.171707 14.15 163.305801 13.04 163.419998 98.410004 163.431503 15.28 163.537003 17.17 163.676697 13.41 163.740402 14.76 163.770996 13.65 163.8358 15.47 163.885895 13.63 163.940994 17.030001 164.053406 16.469999 164.438599 31.34 164.585098 16.280001 164.630005 15.91 164.664001 14.92 164.748306 15.78 164.859207 14.01 165.107101 13.96 165.300095 18.299999 165.321793 14.81 165.497696 14.72 165.614197 15.06 165.637405 14.46 165.663895 14.23 165.759094 16.440001 165.799103 15.91 165.844894 14.08 165.891205 15.32 166.024399 15.95 166.059692 15.82 166.068207 15.31 166.267395 16.700001 166.429398 18.23 166.454895 12.81 166.470505 16.01 166.556503 13.83 166.586105 14.42 166.717896 17.48 166.738403 15.33 166.8965 13.56 166.9953 13.54 167.081406 15.46 167.175797 15.97 167.185303 14.36 167.246094 13.85 167.288193 13.53 167.404694 13.84 167.522903 13.54 167.693802 14.26 167.725906 13.59 167.800201 14.39 167.815201 14.85 167.875793 14.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934832 PEPMASS=157.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5,6-Dimethyl-2-thiouracil_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(=O)NC(=S)N1 INCHI=InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10) INCHIAUX=MEAKRQUSGACTFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934832 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934832 SCANS=1051 41.038399 1348.800049 42.033699 5037.160156 43.0177 940.150024 43.0289 1088.099976 43.054001 1652.130005 44.013 590.409973 44.979301 186.160004 52.915798 138.009995 52.916901 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129.048004 1126.609985 130.032104 950.299988 139.032501 13083.120117 139.606705 309.950012 140.0047 350.700012 140.016403 367115.53125 140.427994 368.119995 141.019501 772.23999 141.065796 40120.820312 156.556503 522.590027 157.042999 457280.1875 157.532303 448.709991 158.045898 991.690002 END IONS BEGIN IONS TITLE=CCMSLIB00013934833 PEPMASS=157.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5,6-Dimethyl-2-thiouracil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(=O)NC(=S)N1 INCHI=InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10) INCHIAUX=MEAKRQUSGACTFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934833 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934833 SCANS=1052 40.018002 465.450012 41.025799 544.75 41.038399 9037.44043 42.0336 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Methyl-2-thiouracil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CNC(=S)NC1=O INCHI=InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=ZLAQATDNGLKIEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934839 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934839 SCANS=1058 42.033699 5502.669922 43.0177 1428.359985 43.0289 163.070007 43.9716 75.040001 44.979198 1310.079956 52.915798 88.790001 52.917198 567.590027 52.918201 1413.829956 52.919498 608.969971 52.920601 82.400002 53.002399 215.889999 54.033699 1718.849976 55.028999 146.279999 55.054001 15144.669922 56.0467 103.290001 56.049301 71007.429688 56.052502 156.869995 57.987202 104.360001 59.987202 93.040001 59.990002 58378.390625 69.974503 179.199997 70.064903 336.579987 70.994797 6219.399902 71.048897 280.399994 71.989998 22144.390625 72.044197 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176727.9375 95.023697 25943.949219 111.000999 443.549988 111.984901 196964.046875 122.473198 199.889999 129.011505 21072.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013934849 PEPMASS=129.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Thiouracil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC=CC(=S)N1 INCHI=InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8) INCHIAUX=OVONXEQGWXGFJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934849 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934849 SCANS=1068 40.018002 2023.469971 42.033699 3646.540039 44.012901 2049.379883 44.979198 3167.709961 52.018002 5295.509766 52.9184 14982.870117 55.054001 1182.819946 56.049198 452.399994 56.979099 33740.050781 57.987 848.48999 58.992001 287.98999 58.994801 83274.609375 59.990002 34756.679688 67.0289 2565.350098 68.012901 4320.589844 68.975403 409.899994 68.979103 107061.03125 69.044502 326.839996 71.023804 214.860001 83.984802 279.119995 83.989998 14217.860352 84.0438 247.869995 84.080597 6837.029785 84.973999 6337.959961 85.969299 4708.919922 86.000397 332.420013 86.0056 78941.078125 95.023697 11646.599609 96.026901 150.770004 111.984901 94437.75 129.011597 1264.300049 END IONS BEGIN IONS TITLE=CCMSLIB00013934850 PEPMASS=129.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Thiouracil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC=CC(=S)N1 INCHI=InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8) INCHIAUX=OVONXEQGWXGFJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934850 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934850 SCANS=1069 40.018002 4404.589844 42.033699 3905.97998 44.012901 2719.530029 44.979198 5675.279785 52.018002 7984.220215 52.918499 14782.200195 56.979099 56891.609375 57.987 2110.360107 58.994801 69845.59375 59.990002 38170.988281 67.028801 2327.530029 68.012901 2825.97998 68.975601 533.950012 68.979103 127486.289062 83.989998 9971.700195 84.080597 849.799988 84.973999 4684.02002 85.969299 5480.790039 86.0056 26926.529297 95.023697 3828.080078 111.984901 29176.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013934851 PEPMASS=129.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Thiouracil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC=CC(=S)N1 INCHI=InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8) INCHIAUX=OVONXEQGWXGFJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934851 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934851 SCANS=1070 40.018002 6587.200195 42.0336 3661.570068 44.012901 3348.439941 44.979198 8582.230469 52.015701 167.470001 52.018002 10184.150391 52.917 260.230011 52.9184 14167.330078 52.919701 278.049988 56.976601 199.259995 56.979099 69329.796875 56.982399 173.729996 57.9744 1100.97998 57.987 4659.509766 58.992001 217.899994 58.994801 52732.929688 59.990002 36256.101562 67.0289 2085.25 68.012901 1149.109985 68.975403 334.910004 68.979103 119325.960938 83.989998 4329.47998 84.973999 2133.889893 85.9692 4056.409912 86.0056 8239.179688 95.023804 943.119995 111.985001 6421.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013934852 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norgestrel; Levonorgestrel_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=WWYNJERNGUHSAO-XUDSTZEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934852 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934852 SCANS=1071 52.9189 20861.740234 67.0541 23055.160156 79.0541 23854.369141 81.069801 41242.679688 83.049004 70643.132812 91.0541 37334.171875 93.069702 52964.359375 95.085403 69762.726562 97.064697 19918.519531 105.069801 51013.480469 107.049004 66670.1875 107.085403 60141.289062 109.064697 240196.984375 109.101097 54807.261719 117.069801 36682.789062 119.085403 80400.398438 121.064796 28583.970703 121.101097 53971.539062 123.080399 93436.601562 123.116699 22357.759766 125.096001 56876.289062 129.069794 34029.800781 131.085495 96170.242188 133.064697 19295.570312 133.101105 144527.453125 135.080399 81817.726562 135.116806 39796.429688 137.095993 21725.730469 143.085495 50351.941406 145.101105 105198.601562 147.080505 34585.648438 147.116806 69935.296875 149.0961 99212.632812 149.132507 23314.75 151.111694 18999.589844 155.085602 24103.580078 157.101105 84558.0625 159.080399 38619.289062 159.116806 141872.734375 161.0961 48618.449219 161.132401 33833.519531 163.111694 65796.039062 169.101105 41174.511719 171.116699 100134.960938 173.0961 23850.839844 173.132401 62111.480469 175.111603 64587.0 175.148102 23597.710938 177.127304 20196.080078 181.100998 31808.609375 183.116699 96704.898438 185.095993 45594.050781 185.132401 162594.96875 187.111603 47420.671875 187.148102 97321.617188 189.127304 52920.789062 195.116898 46749.421875 197.132401 55634.820312 199.112106 23555.039062 199.148102 74876.851562 201.127396 46100.78125 203.143295 25360.449219 207.116898 32483.279297 209.132401 34061.941406 211.1483 28204.509766 213.127304 29760.779297 213.163895 28803.679688 215.143097 20143.650391 221.132294 52328.648438 223.148102 27786.460938 225.127396 31728.480469 225.163895 61391.808594 227.179398 96738.921875 235.148102 54421.589844 237.163803 107938.398438 239.143097 29700.259766 239.179306 22709.630859 241.158707 26779.619141 243.174301 29575.839844 245.189896 587922.875 248.155899 19676.179688 249.163696 41989.089844 251.179306 26162.830078 253.158997 21987.449219 253.195297 27877.939453 266.166992 19046.089844 267.174408 37843.949219 277.19519 111735.96875 295.205902 290946.03125 313.216309 2582222.5 314.219513 27289.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013934853 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norgestrel; Levonorgestrel_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=WWYNJERNGUHSAO-XUDSTZEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934853 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934853 SCANS=1072 55.054199 21179.880859 57.033501 15201.400391 67.054199 54623.109375 69.069801 18685.080078 79.054199 68261.75 81.069801 95130.28125 83.049103 170128.8125 91.054199 108811.46875 93.069901 118105.75 95.049202 15534.799805 95.085503 118482.726562 97.064796 28005.380859 105.069901 128617.03125 107.049202 120861.046875 107.085602 102773.039062 109.064796 493752.1875 109.101196 73632.28125 117.069901 91927.90625 119.085602 145956.53125 121.064903 39150.808594 121.101196 72445.679688 123.080498 111472.9375 123.116898 60310.46875 125.096199 40203.691406 129.070007 78380.296875 131.085602 185848.84375 133.064896 30486.310547 133.101303 209100.3125 135.080505 168336.265625 135.116898 70845.640625 137.0961 22599.269531 137.132599 23580.830078 141.070007 24484.369141 143.085602 106787.390625 145.101303 171140.59375 147.080597 41116.851562 147.116898 73335.421875 149.096207 119953.171875 149.132599 25933.150391 151.111801 14626.450195 155.085693 39548.039062 157.101303 132345.046875 159.080597 39567.589844 159.117004 150056.59375 161.096298 75346.859375 161.132599 30550.769531 163.111893 66969.210938 167.085693 23245.609375 169.101303 57132.121094 171.116898 109591.578125 173.096207 20775.529297 173.132599 62615.800781 175.111893 57927.769531 175.1483 41963.199219 181.101303 36763.371094 183.117004 81630.6875 185.096207 27808.529297 185.132599 144206.578125 187.111801 28784.230469 187.1483 73314.351562 189.127502 36932.128906 193.101395 17695.970703 195.117004 40216.21875 195.996002 17445.580078 197.132599 46500.460938 199.112198 15235.639648 199.148193 60580.710938 201.127594 27510.169922 203.143295 16355.820312 207.116898 27064.660156 209.132599 27516.720703 211.1483 19963.609375 213.127502 14672.5 221.132706 28442.339844 223.1483 17933.929688 225.164001 41079.558594 227.179596 95639.703125 235.148193 24437.730469 237.164001 44318.351562 245.190201 277923.21875 249.164001 15627.25 277.195496 24661.320312 295.205902 37844.898438 313.216614 88072.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013934854 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norgestrel; Levonorgestrel_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=WWYNJERNGUHSAO-XUDSTZEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934854 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934854 SCANS=1073 43.017799 12003.089844 52.9179 17974.320312 55.017799 19993.810547 55.0541 44826.320312 57.033401 12801.740234 67.0541 103093.882812 69.069801 27058.929688 77.038597 12171.740234 79.0541 151913.84375 81.033401 14805.269531 81.069801 176286.546875 83.049004 249751.828125 91.0541 255744.40625 93.069801 193584.796875 95.049103 34582.550781 95.085403 131241.015625 97.064697 26770.929688 103.0541 14769.330078 105.069801 236907.65625 107.049103 149278.75 107.085503 125597.796875 109.064697 641320.1875 109.101097 62400.230469 115.054298 24550.439453 116.061996 15136.629883 117.069801 164835.4375 119.085503 190917.5625 121.064796 36969.339844 121.101097 63354.289062 123.080399 85336.46875 123.116798 74246.09375 125.0961 19389.830078 128.062103 30130.710938 129.069901 138197.46875 130.077698 19741.119141 131.085495 229835.84375 133.064804 35648.199219 133.101196 177968.484375 135.080505 202505.9375 135.116806 65200.140625 137.0961 15831.570312 137.132507 15185.169922 141.069901 40654.308594 142.077805 31677.779297 143.085602 147915.40625 144.093307 15944.490234 145.064896 11738.929688 145.101196 175238.90625 147.080505 38115.480469 147.116898 51426.679688 149.096207 91305.4375 149.132507 19206.720703 155.085602 57250.699219 156.093399 15573.730469 157.101303 127206.390625 159.080505 30636.759766 159.116898 96258.046875 161.096207 76577.867188 161.132507 17224.310547 163.111801 43496.871094 165.070007 10349.19043 167.085602 29278.259766 168.093399 12285.379883 169.101196 54336.199219 170.108994 10861.639648 171.116898 88072.867188 173.0961 11395.099609 173.132507 34007.269531 175.111801 39425.460938 175.148193 37012.980469 179.085602 15992.950195 181.101196 33713.890625 183.116898 50884.148438 185.095993 10326.530273 185.132599 82035.148438 187.111801 11632.040039 187.1483 36014.789062 188.119507 11533.349609 189.127396 24935.869141 193.101395 18504.689453 195.117004 27527.730469 195.996002 12571.280273 197.132599 25352.839844 199.148193 28098.730469 201.127594 12739.839844 207.116898 18594.710938 209.132706 15971.570312 221.132599 11383.110352 225.164093 13720.730469 227.179596 37839.148438 237.163895 11629.25 245.190506 58114.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013934855 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norgestrel; Levonorgestrel_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=WWYNJERNGUHSAO-XUDSTZEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934855 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934855 SCANS=1074 41.038502 13362.139648 43.0177 17236.460938 52.918098 21036.320312 53.038502 11772.709961 55.0177 31174.919922 55.0541 75468.289062 57.033401 9738.55957 57.069698 8370.480469 65.038498 12298.080078 67.0541 146770.640625 69.069702 25499.189453 77.038498 33248.589844 79.0541 268230.28125 81.033401 17005.519531 81.069702 263335.09375 83.049004 283095.90625 91.0541 449513.875 93.069801 229799.625 95.049004 65445.410156 95.085403 114559.101562 97.064697 20960.560547 103.0541 32438.009766 105.044601 8157.899902 105.069801 308339.53125 107.049103 153998.375 107.085503 113527.929688 109.064697 602530.75 109.101097 39950.210938 115.054199 59797.578125 116.061996 35405.441406 117.069801 218094.15625 119.085503 174542.765625 121.064796 30147.380859 121.101196 39353.511719 123.080399 56395.808594 123.116798 42435.929688 128.062103 81419.726562 129.069901 183190.90625 130.077698 39479.71875 131.085495 198606.875 133.064896 36034.921875 133.101196 110085.46875 135.080505 150503.03125 135.116806 33425.808594 141.070007 60117.789062 142.077805 63101.160156 143.085602 138262.5 144.093307 19266.380859 145.064896 16392.179688 145.101196 114225.71875 147.080505 27544.800781 147.116898 26565.199219 149.096207 49858.539062 153.070007 17013.300781 154.077805 18434.400391 155.085602 64526.941406 156.093399 25821.75 157.101303 85332.539062 159.080597 19705.330078 159.117004 44160.269531 161.096207 52319.660156 163.111801 17057.029297 165.070099 20966.839844 166.077896 13234.959961 167.085693 32197.900391 168.093399 17323.669922 169.101303 40146.859375 170.1091 12216.830078 171.117004 46975.441406 173.132599 13290.080078 175.111893 20500.279297 175.1483 16930.710938 178.077896 10405.299805 179.085693 19370.759766 180.093506 10253.780273 181.101395 25887.599609 183.116898 25369.220703 185.132706 31774.960938 187.148499 11806.129883 188.119705 10143.469727 189.127594 10145.55957 193.101303 16183.709961 195.117096 13412.099609 197.132706 10423.120117 199.148407 9246.030273 205.101395 8566.370117 207.117004 10656.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013934856 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norgestrel; Levonorgestrel_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=WWYNJERNGUHSAO-XUDSTZEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934856 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934856 SCANS=1075 41.038399 21838.109375 43.0177 23218.050781 52.917599 12599.129883 52.919201 14075.040039 53.038399 22124.259766 55.0177 37685.640625 55.054001 104728.179688 65.038399 28679.320312 67.054001 167833.984375 69.069702 22066.679688 77.038399 72300.203125 79.054001 386049.625 81.033302 16329.759766 81.069702 316693.375 83.048897 271402.125 91.054001 615656.0 93.069702 202106.15625 95.049004 121365.601562 95.085297 77036.039062 97.064598 14065.379883 103.0541 52273.339844 104.061897 10361.769531 105.044601 18805.439453 105.069801 315830.96875 107.049004 144676.40625 107.085403 76118.289062 109.064697 430665.34375 109.101097 17477.509766 115.0541 116914.492188 116.061996 55861.46875 117.069801 210091.03125 119.085403 116985.46875 121.064796 20799.179688 121.101097 16924.310547 123.080299 29181.089844 123.116699 13234.089844 128.061996 149704.09375 129.069794 195240.96875 130.077606 45865.140625 131.085495 134062.421875 133.064804 31432.679688 133.101196 56291.070312 135.080399 84098.046875 135.116699 10028.929688 141.069901 83020.132812 142.077698 75926.773438 143.085495 97050.203125 144.093307 14398.450195 145.064804 23275.970703 145.101196 56131.449219 147.080505 18243.310547 149.096207 20453.0 153.070007 30332.830078 154.077805 23368.599609 155.085602 60695.839844 156.093399 21619.949219 157.101303 41183.921875 159.080597 11587.490234 159.116898 15207.990234 161.096207 26091.179688 165.070007 32789.441406 166.077698 15048.950195 167.085602 29616.039062 168.093399 14093.839844 169.101196 25081.310547 171.116898 18142.490234 178.077896 14728.969727 179.085693 19181.439453 181.101303 16035.990234 183.117004 10972.769531 193.101303 11182.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013934857 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norgestrel; Levonorgestrel_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=WWYNJERNGUHSAO-XUDSTZEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934857 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934857 SCANS=1076 41.038399 28678.759766 43.0177 27111.480469 51.0228 15677.620117 52.9175 13212.980469 52.9193 15698.570312 53.038399 36811.230469 55.0177 44923.488281 55.0541 129869.3125 65.038399 57237.949219 67.054001 168722.3125 69.033302 8937.379883 69.069702 15271.830078 77.038399 129801.6875 79.0541 461946.59375 81.033302 15625.099609 81.069702 300704.71875 83.049004 230994.515625 91.0541 727222.5625 93.069702 145957.546875 94.041199 11359.139648 95.049004 197856.953125 95.085403 47921.128906 97.064697 8931.900391 103.0541 70835.71875 104.061996 15486.30957 105.044601 34247.398438 105.069801 282339.46875 107.049004 125154.242188 107.085403 41694.710938 109.064697 267657.0625 115.054199 187668.234375 116.061996 70514.460938 117.069801 173640.90625 119.085503 69845.953125 121.064796 13727.330078 123.080399 14102.620117 127.054298 9075.259766 128.061996 209790.9375 129.069794 185005.453125 130.077698 37383.328125 131.085495 77872.0625 133.064804 21673.369141 133.101196 22688.029297 135.080399 38425.078125 141.069901 107499.90625 142.077805 67978.0625 143.085495 56968.171875 144.093201 8744.459961 145.064896 32330.900391 145.101196 23047.199219 147.080505 11759.299805 152.062103 14707.400391 153.070007 42433.230469 154.077805 23682.599609 155.060593 10377.179688 155.085602 50265.941406 156.093506 14064.110352 157.101303 16907.009766 161.096207 10852.509766 165.070007 41546.160156 166.077698 14783.200195 167.085602 25886.560547 169.101303 13818.919922 178.077805 19311.669922 179.085693 17139.960938 181.101303 9778.570312 191.085693 11090.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934858 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Norgestrel; Levonorgestrel_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=WWYNJERNGUHSAO-XUDSTZEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934858 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934858 SCANS=1077 51.0228 32451.169922 53.038399 32395.650391 55.0177 33651.96875 55.0541 82856.40625 65.038399 84266.046875 67.054001 117092.226562 69.069702 14998.990234 77.038399 163851.453125 78.046303 12474.730469 79.054001 315554.40625 81.033302 13559.230469 81.069702 197467.984375 83.048897 190991.203125 91.0541 557234.875 93.069702 133222.1875 95.049004 191105.546875 95.085403 61865.789062 97.064697 10932.110352 103.0541 53688.910156 104.061897 10672.919922 105.044601 33443.421875 105.069801 225525.6875 107.049004 112493.273438 107.085403 59727.960938 109.064697 328698.96875 109.101097 19912.75 115.0541 197230.515625 116.061897 46653.390625 117.069801 147895.90625 119.085403 95964.25 121.064697 18319.5 121.101097 20142.259766 123.080399 29548.880859 123.116699 20803.960938 127.054199 12771.370117 128.061996 187794.59375 129.069794 150626.09375 130.077606 26910.810547 131.085495 111046.40625 133.064804 23381.070312 133.101105 57427.761719 135.080399 79508.40625 135.116806 16796.830078 141.069901 89242.21875 142.077698 49133.71875 143.085495 76043.640625 144.093307 10983.360352 145.064804 29225.839844 145.101196 58700.230469 147.080399 16343.69043 147.116806 14278.620117 147.663696 10506.910156 147.671707 20329.480469 147.678894 14733.009766 147.696701 20179.679688 147.704407 18419.919922 149.0961 27556.609375 152.062103 22039.710938 153.069901 32631.699219 154.077698 16767.890625 155.060501 11005.049805 155.085495 44436.300781 156.093399 15074.820312 157.101196 44704.558594 159.080505 11431.639648 159.116898 23880.410156 161.0961 28583.759766 163.111694 10046.879883 165.069901 40757.648438 166.077606 11682.080078 167.085602 25676.5 169.101196 23568.759766 171.116898 25112.380859 175.111801 11162.410156 175.148102 10200.669922 178.077698 18050.199219 179.085602 16280.129883 181.101196 15597.179688 183.116898 14320.629883 185.132599 19750.5 193.101303 10694.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013934859 PEPMASS=329.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Stanozolol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C=NN3 INCHI=InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 INCHIAUX=LKAJKIOFIWVMDJ-IYRCEVNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934859 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934859 SCANS=1078 41.3018 1110.569946 42.0149 1125.26001 42.609402 1035.920044 42.673801 1187.26001 42.848499 959.969971 43.733299 1050.02002 43.792099 1029.689941 45.419102 1165.829956 46.927601 847.070007 47.4319 1190.969971 48.734299 927.840027 50.403599 1068.189941 50.9049 1110.069946 52.916698 5472.200195 52.917599 6279.330078 52.918598 12648.820312 52.919399 11298.200195 52.920101 2498.679932 53.438202 1017.26001 55.054199 1036.069946 56.2029 927.309998 56.247101 974.469971 59.8433 1099.160034 61.401001 930.880005 62.028599 997.530029 67.091599 1043.069946 67.899597 801.469971 69.951401 764.820007 72.909302 1342.150024 73.321198 842.919983 74.762001 953.22998 75.667702 762.450012 76.832001 1373.319946 89.320396 1006.77002 90.662697 1035.829956 93.059998 871.830017 94.870201 1287.72998 97.3955 1147.560059 98.983902 92670.578125 114.415497 1117.630005 115.436401 886.919983 115.533302 1092.939941 117.410599 833.570007 136.766098 972.919983 147.6521 976.159973 154.6763 1169.170044 164.341599 947.900024 171.649994 1208.589966 174.992004 17583.529297 176.989197 4615.5 197.993301 1196.069946 207.530106 1048.75 233.192398 899.98999 248.276703 916.950012 277.114014 995.0 278.764893 1518.810059 280.004395 764.97998 300.835205 1281.859985 327.778687 6258.640137 329.258698 7472906.0 330.159912 977.51001 330.26181 110123.1875 330.741211 4238.970215 339.043396 1395.199951 END IONS BEGIN IONS TITLE=CCMSLIB00013934860 PEPMASS=329.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Stanozolol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C=NN3 INCHI=InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 INCHIAUX=LKAJKIOFIWVMDJ-IYRCEVNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934860 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934860 SCANS=1079 81.044403 9672.950195 98.983803 130152.203125 121.1008 8856.259766 327.78421 4590.5 329.258698 3962985.0 330.261902 52697.140625 330.742493 4880.220215 END IONS BEGIN IONS TITLE=CCMSLIB00013934861 PEPMASS=329.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Stanozolol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C=NN3 INCHI=InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 INCHIAUX=LKAJKIOFIWVMDJ-IYRCEVNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934861 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934861 SCANS=1080 81.044403 197463.484375 81.069603 28719.349609 83.059998 19393.300781 93.069603 31463.710938 95.060097 59297.628906 95.085197 76555.09375 98.983902 129762.328125 105.069603 13978.570312 107.060097 10484.980469 107.085197 76268.796875 109.075699 47997.398438 109.100899 52763.230469 119.085297 19238.980469 121.075699 18951.849609 121.100899 146422.03125 123.0914 18539.609375 123.116501 14268.69043 125.095802 10939.019531 133.100906 17249.710938 135.0914 26637.640625 135.116592 36136.589844 147.091507 15192.30957 147.116592 18238.75 149.107101 36733.109375 149.132202 20353.320312 161.107101 27654.470703 161.132202 26189.410156 163.122803 27911.349609 175.122803 37710.851562 175.147995 13778.339844 177.138397 25879.859375 189.138397 30619.839844 189.1633 15858.209961 201.138397 20434.230469 203.154099 52307.109375 215.154205 13440.599609 217.169693 16694.210938 229.195007 17528.830078 271.216888 15097.080078 311.248199 21540.710938 329.258789 3184962.75 330.261993 45269.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013934862 PEPMASS=329.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Stanozolol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C=NN3 INCHI=InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 INCHIAUX=LKAJKIOFIWVMDJ-IYRCEVNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934862 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934862 SCANS=1081 67.0541 58791.199219 79.0541 51440.929688 81.044601 902796.5 81.069702 142326.328125 83.060204 70971.84375 93.069801 184026.078125 95.060303 246152.84375 95.085403 299974.65625 98.983902 125042.757812 105.069801 76969.679688 107.060303 53156.441406 107.085403 306235.0 109.075996 173479.015625 109.101097 182552.28125 119.085503 83252.742188 121.075897 76599.71875 121.101097 412106.0625 123.091599 61879.238281 123.116699 43335.921875 125.096001 41706.679688 133.076004 42689.949219 133.101105 64786.679688 135.091599 96855.78125 135.116699 98904.773438 147.091705 56006.28125 147.116806 59242.789062 149.1073 104624.71875 149.132401 43928.589844 161.107407 70772.5625 161.132507 62156.261719 163.123001 70614.71875 175.123001 81652.25 177.138596 58590.019531 189.138702 61910.488281 189.163605 41727.851562 201.138596 38747.808594 203.154297 94909.226562 329.258911 1265672.125 END IONS BEGIN IONS TITLE=CCMSLIB00013934863 PEPMASS=329.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Stanozolol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C=NN3 INCHI=InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 INCHIAUX=LKAJKIOFIWVMDJ-IYRCEVNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934863 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934863 SCANS=1082 43.017601 62096.539062 54.033501 39966.03125 55.053902 57964.410156 67.053902 157502.40625 69.044403 16784.460938 69.069504 46784.570312 71.048798 38001.628906 79.053902 150831.546875 81.044403 1545335.375 81.069504 247364.3125 83.059998 76733.15625 83.085098 24864.609375 91.053902 110665.320312 93.069504 353147.78125 95.048798 17270.640625 95.059998 344648.9375 95.085098 396757.84375 98.983902 120470.8125 99.054901 35369.378906 105.069504 158568.9375 107.060097 86109.0 107.085197 412314.8125 109.075699 187708.015625 109.1008 190971.734375 111.080101 31383.820312 119.059998 27586.189453 119.085197 131165.65625 121.075699 103439.023438 121.1008 360047.5625 123.091301 56470.941406 123.116501 34838.761719 125.095802 41495.378906 131.085205 19663.660156 133.075699 56592.960938 133.1008 86087.59375 135.0914 116189.0 135.116501 76818.21875 145.100906 20703.5 147.0914 58817.628906 147.116501 58294.46875 149.106995 90415.109375 149.132095 26824.5 159.116501 22033.470703 161.107101 50499.988281 161.132202 43912.089844 163.122696 46477.671875 173.132202 18902.919922 175.122696 51755.628906 177.138306 35444.410156 189.138397 30442.859375 189.163406 28295.960938 201.138397 19848.859375 203.154099 40089.191406 329.258911 217494.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013934864 PEPMASS=329.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Stanozolol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C=NN3 INCHI=InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 INCHIAUX=LKAJKIOFIWVMDJ-IYRCEVNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934864 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934864 SCANS=1083 41.038399 24151.089844 43.0177 87332.109375 53.038399 17182.25 54.0336 86386.359375 55.054001 102064.359375 65.038399 20169.390625 67.054001 241951.515625 68.049301 23940.720703 69.044502 25086.439453 69.069702 48971.171875 71.048897 32007.810547 77.038399 33712.421875 79.054001 257474.34375 80.049301 32362.429688 81.044502 1774792.25 81.069603 262692.46875 83.060204 54144.28125 83.085297 16761.740234 91.0541 239379.890625 93.069702 383040.3125 94.064903 24509.199219 95.049004 59883.121094 95.060204 310866.6875 95.085297 311828.53125 98.983902 114272.898438 99.055099 49645.351562 105.069801 215911.296875 107.060303 82774.203125 107.085403 314787.375 109.064796 25715.810547 109.075897 118983.0 109.100998 104310.09375 111.080299 22047.5 117.069702 17353.779297 119.060303 34361.171875 119.085403 123934.953125 121.075897 80897.25 121.101097 168752.9375 123.091599 27206.689453 125.096001 18196.0 131.085403 25856.119141 133.076004 45786.160156 133.101105 59378.328125 135.091599 72736.929688 135.116699 29226.259766 145.101196 19168.330078 147.091599 34853.671875 147.116806 28769.119141 149.1073 39741.179688 161.107407 20187.380859 161.132507 15108.839844 329.259491 17307.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013934865 PEPMASS=329.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Stanozolol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=C(C[C@]12C)C=NN3 INCHI=InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 INCHIAUX=LKAJKIOFIWVMDJ-IYRCEVNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934865 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934865 SCANS=1084 54.033501 85023.320312 55.053902 57225.589844 65.0383 38313.671875 67.053902 134687.546875 77.0382 69014.75 79.053902 163412.609375 80.049103 28986.310547 81.044296 1043769.3125 81.069504 139460.375 83.059998 37700.101562 91.053902 205700.875 93.069504 190047.40625 95.048798 74859.179688 95.059998 190468.65625 95.085098 192435.515625 98.983902 109285.273438 99.054901 28979.769531 105.069504 123016.109375 107.059998 46918.089844 107.085197 193101.03125 109.075699 86898.15625 109.1008 86326.242188 119.085197 73408.242188 121.075699 50832.71875 121.1008 177144.390625 133.075699 32708.550781 133.1008 38759.871094 135.091293 55282.21875 135.116501 39344.691406 147.0914 29588.890625 149.106995 44527.25 175.122696 33069.160156 203.154099 39473.269531 329.258789 1793235.5 END IONS BEGIN IONS TITLE=CCMSLIB00013934866 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6beta-Hydroxy-17alpha-boldenone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)C[C@H](C4=CC(=O)C=C[C@]34C)O INCHI=InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14,16-17,21-22H,3-4,6,8,10H2,1-2H3/t12-,13-,14-,16+,17+,18+,19-/m0/s1 INCHIAUX=VLTNWNUPWHBSQY-HXEWTNOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934866 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934866 SCANS=1085 107.085403 54849.230469 121.064697 389338.875 133.101105 136751.734375 135.080399 62533.628906 147.080399 73367.976562 147.116699 46029.921875 151.111694 71077.882812 159.080399 57792.210938 159.116806 84189.148438 171.080399 347194.375 173.095993 69217.382812 177.127304 59077.410156 197.095993 57989.441406 207.065094 50196.628906 211.111694 34317.820312 213.127304 76638.0625 241.1586 43192.75 267.174286 913448.125 285.184906 237637.796875 303.191498 41065.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013934867 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6beta-Hydroxy-17alpha-boldenone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)C[C@H](C4=CC(=O)C=C[C@]34C)O INCHI=InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14,16-17,21-22H,3-4,6,8,10H2,1-2H3/t12-,13-,14-,16+,17+,18+,19-/m0/s1 INCHIAUX=VLTNWNUPWHBSQY-HXEWTNOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934867 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934867 SCANS=1086 91.0541 47735.050781 93.069801 55565.871094 105.069801 45438.238281 107.085403 111378.601562 121.064697 819183.1875 133.101196 219544.484375 135.080399 98447.609375 147.080399 135979.296875 147.116806 63056.980469 159.080505 117192.84375 159.116898 103259.101562 171.080399 469368.96875 173.095993 108855.296875 197.0961 84494.257812 207.065308 47266.488281 211.111694 77252.726562 213.127396 117343.15625 267.174408 198252.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013934868 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6beta-Hydroxy-17alpha-boldenone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)C[C@H](C4=CC(=O)C=C[C@]34C)O INCHI=InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14,16-17,21-22H,3-4,6,8,10H2,1-2H3/t12-,13-,14-,16+,17+,18+,19-/m0/s1 INCHIAUX=VLTNWNUPWHBSQY-HXEWTNOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934868 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934868 SCANS=1087 67.054001 33552.351562 79.054001 51671.980469 81.069702 63563.910156 83.048897 48080.519531 91.054001 115339.6875 93.069702 108368.273438 95.085297 47159.660156 105.069702 120012.5 107.085403 116693.59375 109.064598 44869.050781 109.100998 27671.810547 117.069702 48429.210938 119.085403 34192.359375 121.064598 946675.25 131.085403 59604.390625 133.064606 27948.210938 133.101105 162338.984375 135.080307 84162.34375 143.085403 45456.101562 145.064697 39379.191406 145.101105 44488.300781 147.080307 145624.578125 147.116699 36999.539062 159.080399 114535.226562 159.116699 56125.609375 171.080307 361756.09375 173.095993 80044.546875 185.095993 45941.949219 193.101196 29307.480469 197.095993 59426.050781 211.111603 56089.238281 213.127304 51544.628906 END IONS BEGIN IONS TITLE=CCMSLIB00013934869 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6beta-Hydroxy-17alpha-boldenone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)C[C@H](C4=CC(=O)C=C[C@]34C)O INCHI=InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14,16-17,21-22H,3-4,6,8,10H2,1-2H3/t12-,13-,14-,16+,17+,18+,19-/m0/s1 INCHIAUX=VLTNWNUPWHBSQY-HXEWTNOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934869 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934869 SCANS=1088 55.054001 28991.900391 67.054001 47191.230469 79.054001 91285.601562 81.069603 73161.898438 83.048897 36293.839844 91.054001 236211.796875 93.069603 156991.015625 95.048897 56555.851562 95.085297 37167.828125 105.069702 201191.71875 107.085297 94318.617188 109.064598 63482.269531 117.069702 68023.21875 119.085403 56912.761719 121.064598 816860.6875 128.061905 42234.570312 129.069702 42501.5 131.085403 71526.820312 133.100998 79082.101562 135.080307 48335.238281 141.069702 27798.660156 143.085403 66363.789062 145.064697 48623.019531 145.100998 38432.308594 147.080307 104106.210938 155.085403 34246.300781 158.072495 30628.820312 159.044006 22323.789062 159.080307 82923.828125 171.080399 238137.75 173.095993 35064.988281 179.085602 23803.929688 185.0961 27548.699219 193.101105 22627.480469 197.095993 29946.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013934870 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6beta-Hydroxy-17alpha-boldenone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)C[C@H](C4=CC(=O)C=C[C@]34C)O INCHI=InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14,16-17,21-22H,3-4,6,8,10H2,1-2H3/t12-,13-,14-,16+,17+,18+,19-/m0/s1 INCHIAUX=VLTNWNUPWHBSQY-HXEWTNOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934870 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934870 SCANS=1089 55.054001 76873.867188 67.053902 104205.382812 77.0383 97971.5625 79.053902 218970.0 81.069603 136720.625 91.053902 740636.375 93.069603 340553.3125 95.048798 289746.625 95.085197 47376.710938 103.053902 68119.890625 105.044502 62507.640625 105.069603 418969.84375 107.085297 101630.046875 109.064499 107067.992188 115.054001 100508.703125 117.069702 146326.328125 119.085297 108316.421875 121.064598 1066240.125 128.061798 206128.109375 129.069702 115304.382812 131.085403 102088.351562 132.056793 51069.601562 133.100998 58911.75 141.069702 88117.507812 142.077499 44452.320312 143.085403 108290.898438 144.056793 45225.460938 145.064697 98032.320312 145.101105 45326.710938 147.080307 102219.9375 155.085403 59681.449219 158.072495 71727.71875 159.080399 92363.15625 165.069901 54200.878906 171.080399 237207.75 178.077606 51724.640625 179.085495 46248.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013934871 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6beta-Hydroxy-17alpha-boldenone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)C[C@H](C4=CC(=O)C=C[C@]34C)O INCHI=InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14,16-17,21-22H,3-4,6,8,10H2,1-2H3/t12-,13-,14-,16+,17+,18+,19-/m0/s1 INCHIAUX=VLTNWNUPWHBSQY-HXEWTNOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934871 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934871 SCANS=1090 55.054001 106112.578125 67.054001 133121.5625 77.0383 224017.71875 79.054001 300124.65625 81.069603 135414.609375 91.054001 1238011.0 93.069603 335642.4375 95.048897 629488.8125 103.054001 106953.476562 105.044502 139322.703125 105.069702 479045.0 115.054001 234822.703125 117.069702 150614.125 119.085403 94562.773438 121.064598 725938.4375 128.061905 402588.71875 129.069702 165594.484375 141.069794 132622.34375 145.064697 120150.273438 165.069901 97170.460938 171.080399 125579.523438 178.077499 87522.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013934872 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Androstan-3,17-dione_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934872 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934872 SCANS=1091 52.916801 464.720001 52.9174 7376.930176 52.9179 439.660004 52.918301 7573.009766 52.9189 1375.359985 52.9193 7396.350098 52.920101 1864.800049 71.049103 780.469971 81.069702 20178.789062 83.085403 841.25 88.075401 3610.959961 89.078903 293.350006 90.971298 807.030029 90.976402 94575.796875 93.069801 1530.599976 95.085403 3069.149902 97.064697 29665.960938 99.080299 7357.279785 105.07 933.890015 106.086098 5295.459961 107.085403 3833.77002 107.0895 599.289978 109.101196 1952.51001 111.080597 366.290009 119.085602 2323.699951 121.101097 3322.379883 123.080498 2500.949951 123.116898 418.640015 125.096001 317.660004 129.069901 372.929993 131.085602 3128.429932 133.101196 2349.120117 135.080704 645.289978 135.116699 4332.870117 137.096207 1133.099976 143.085693 1026.359985 145.101196 5751.009766 147.116806 9036.980469 149.0961 1164.310059 149.132401 1609.130005 151.111893 730.5 154.662994 523.02002 154.676804 341.619995 155.085602 638.419983 157.101196 2985.080078 159.116898 7476.52002 161.0961 1929.189941 161.132507 18145.380859 163.111893 1740.719971 169.088593 1079.579956 169.100906 910.880005 171.116806 15315.790039 173.132507 4426.330078 175.111603 1764.400024 175.148102 37100.851562 177.127304 1054.02002 180.080795 538.059998 181.084793 3181.429932 182.090302 4862.430176 183.095306 2349.870117 183.116898 2168.090088 185.132507 2730.129883 187.148407 1304.349976 189.127304 13778.009766 189.163895 581.070007 191.143097 472.049988 196.0755 4835.060059 197.083603 5461.839844 197.132401 12375.990234 198.114899 3412.889893 199.148102 751.869995 201.127594 492.670013 201.163696 2786.01001 203.143097 2088.550049 205.159195 297.279999 211.086594 3464.050049 211.148102 5502.870117 212.094406 13440.570312 213.163803 38213.738281 215.143097 4327.100098 220.934601 25118.869141 225.163895 738.099976 227.179199 2535.879883 227.201004 459.019989 228.203903 403.790009 229.158798 581.940002 229.195206 2218.629883 231.174606 6857.549805 243.181 404.880005 243.210693 4195.5 253.195297 82693.421875 254.198303 423.910004 258.115295 11166.830078 261.138702 771.789978 271.205902 125501.992188 272.209106 615.320007 274.110199 3015.72998 288.12619 11062.75 288.161713 1088.619995 289.133606 44710.199219 289.16571 152725.640625 289.216492 113977.609375 289.252991 305.290009 290.140289 7765.669922 290.169495 2970.030029 290.21991 558.900024 END IONS BEGIN IONS TITLE=CCMSLIB00013934873 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Androstan-3,17-dione_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934873 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934873 SCANS=1092 52.9174 6930.009766 52.918701 8037.089844 52.919701 5147.930176 71.049004 5268.200195 81.069702 37483.648438 90.976402 70665.8125 93.069702 12894.269531 95.085403 17156.220703 97.064598 55365.511719 99.080299 15090.150391 105.069801 7920.910156 107.085403 19718.369141 109.101097 6553.509766 119.085403 16133.129883 121.101097 14106.129883 123.080399 6923.160156 131.085403 12837.219727 133.101105 15490.769531 135.116699 11232.179688 145.101105 27400.830078 147.116806 18315.029297 157.101196 12306.860352 159.116806 27911.199219 161.132507 26168.210938 171.116806 35698.320312 173.132507 23949.279297 175.148102 21235.449219 181.084198 6776.279785 183.102097 12250.339844 183.116898 5967.799805 184.107407 15505.25 185.132507 6207.819824 189.127304 8929.759766 196.075699 12467.25 197.132599 26665.839844 198.1147 16631.839844 211.086594 7012.049805 211.148193 14814.80957 212.094406 18332.359375 213.163895 64751.140625 231.174606 5145.959961 253.195297 53728.148438 258.115387 16175.349609 271.205994 30584.890625 274.110291 5986.209961 288.126007 22445.519531 289.165405 124155.867188 END IONS BEGIN IONS TITLE=CCMSLIB00013934874 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Androstan-3,17-dione_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934874 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934874 SCANS=1093 43.0177 10079.099609 52.917702 10575.0 52.919201 10744.700195 55.0541 3119.77002 67.0541 4798.839844 71.048897 7319.810059 79.0541 11599.219727 81.069702 48095.0 90.976402 25738.339844 91.0541 14528.339844 93.069702 34615.898438 95.085403 30024.220703 97.064598 56049.621094 99.080299 5056.279785 105.069702 30408.060547 106.065102 7461.319824 107.068497 3279.72998 107.085403 32972.941406 109.100998 8413.459961 117.069801 3563.580078 119.085403 35935.820312 121.101097 18107.279297 123.080299 7334.299805 129.069794 8866.700195 131.085403 25461.539062 133.101105 25593.240234 135.116699 8355.0 143.085495 15759.990234 145.101105 39769.691406 147.116699 17821.230469 155.085403 8276.049805 157.101105 23149.810547 159.116806 30407.050781 161.132507 12722.209961 167.072998 3906.830078 168.078995 9863.969727 169.086899 8033.160156 169.101303 8114.339844 171.116806 43887.160156 172.124405 3039.159912 173.132401 27399.470703 175.148102 3067.649902 180.080795 5208.549805 181.076004 10110.030273 181.084305 12700.629883 182.095505 17585.910156 183.1017 44315.488281 183.116699 5167.060059 184.107605 40832.070312 185.132401 7175.939941 187.148102 3473.439941 196.075806 15278.780273 197.070908 8575.150391 197.108398 7339.209961 197.132401 14025.959961 198.1138 22654.990234 211.086807 14316.009766 211.148102 8463.820312 212.094299 7838.220215 213.163803 34205.859375 245.107498 5934.669922 253.195206 6480.930176 258.115509 7412.97998 273.1026 6893.160156 274.110199 4010.929932 288.126099 10886.509766 288.158386 5564.189941 289.165588 42617.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013934875 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Androstan-3,17-dione_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934875 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934875 SCANS=1094 43.0177 17341.0 52.9174 6209.290039 52.918499 6435.870117 52.919601 5573.180176 55.0541 7621.620117 67.0541 12305.240234 69.069702 3372.429932 71.049004 6447.319824 79.054001 29285.130859 81.069702 51399.800781 91.054001 39244.941406 93.069702 46717.078125 95.049004 4810.879883 95.085297 31922.320312 97.064598 44517.289062 105.069702 52066.628906 106.064903 16048.349609 107.068298 7014.689941 107.085403 31068.720703 109.101097 4762.450195 117.069801 12633.580078 119.085403 41563.128906 121.100998 10257.990234 123.080299 5017.109863 129.069794 20051.509766 130.065094 3624.370117 131.085403 34569.261719 133.101105 20846.980469 142.077606 3885.199951 143.085495 23607.189453 145.101105 36558.949219 147.116699 8565.839844 147.670303 5188.370117 147.677994 6498.319824 147.698502 8700.339844 147.707993 5490.339844 155.085495 9639.120117 157.101105 21095.580078 159.116806 16726.359375 166.073593 4506.419922 167.072906 11098.950195 168.078598 20740.070312 169.075806 4967.279785 169.085403 9075.009766 169.101105 8116.359863 171.116806 28295.859375 173.132401 12848.629883 180.080795 11398.339844 181.076096 17735.800781 181.084305 21817.130859 182.095703 26649.669922 183.100494 48619.960938 183.116898 4269.77002 184.107498 19099.679688 185.132401 3685.169922 196.075806 12889.450195 197.070999 15812.259766 197.107895 12776.110352 197.132507 3545.76001 198.112305 23311.509766 211.0867 17182.630859 213.163895 4247.049805 245.107605 22456.320312 289.165588 4279.930176 END IONS BEGIN IONS TITLE=CCMSLIB00013934876 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Androstan-3,17-dione_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934876 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934876 SCANS=1095 43.0177 27193.769531 52.918701 4724.600098 55.054001 17401.589844 67.054001 26255.900391 69.069702 5202.5 71.048897 5450.830078 79.054001 56673.011719 81.069603 59028.761719 91.054001 84407.71875 92.049301 8125.430176 93.057198 6048.470215 93.069702 55023.109375 95.048897 19434.300781 95.085297 29454.119141 97.064598 37814.25 104.049301 4434.120117 105.069702 78267.210938 106.065002 28557.490234 107.068398 12376.519531 107.085403 24124.929688 115.0541 6292.75 117.069702 25865.0 119.085403 43610.371094 121.101097 5455.569824 128.061905 15122.69043 129.069702 35346.53125 130.064896 5672.910156 130.077393 6341.120117 131.085403 38277.070312 133.101105 12648.400391 141.069794 7760.450195 142.077606 12566.75 143.085495 26744.949219 145.101105 27838.570312 147.664795 10139.240234 147.675095 14999.459961 147.696396 15617.610352 147.706299 12513.040039 154.064896 9602.150391 155.085495 12522.25 156.093399 6574.589844 157.101105 15215.879883 159.116806 6976.209961 165.069901 6787.0 166.073502 10200.700195 167.072906 24566.689453 168.067993 14907.80957 168.078003 34958.851562 169.075806 14080.280273 169.084503 8965.259766 169.101105 7559.290039 171.116699 11576.740234 180.080795 23898.660156 181.076096 24050.990234 181.084198 42889.160156 182.095596 25846.619141 183.100006 46716.980469 183.116898 3976.870117 184.107407 4578.810059 196.076401 7823.379883 197.071106 9376.080078 197.107803 13494.509766 198.111603 18246.359375 211.086594 14668.929688 245.107498 30388.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013934877 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Androstan-3,17-dione_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934877 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934877 SCANS=1096 41.038399 13379.070312 43.0177 61258.191406 52.917198 7232.589844 52.918499 10829.410156 52.919498 8367.919922 53.038399 8526.610352 55.0177 7156.97998 55.054001 45231.589844 65.038399 8892.549805 67.054001 62218.210938 69.069702 9906.780273 71.048897 9650.929688 77.038399 17469.220703 79.054001 126254.078125 81.069702 88151.03125 91.054001 194441.140625 93.069702 81238.210938 95.048897 62150.179688 95.085297 34922.949219 97.064598 42854.851562 103.054001 13255.879883 105.044601 10361.040039 105.069702 152134.234375 107.085403 24702.910156 109.064598 7474.259766 115.0541 28061.330078 116.061897 10097.379883 117.069801 50331.539062 119.085403 57293.640625 128.061905 52684.53125 129.069794 69118.546875 130.077606 19454.320312 131.085403 44277.761719 133.101105 10863.169922 141.069794 30927.480469 142.077698 33815.480469 143.085495 34219.640625 144.093399 7460.080078 145.101105 23824.179688 153.070007 9527.450195 154.077805 9062.19043 155.085495 23671.130859 156.093307 12894.339844 157.101105 17326.740234 159.116806 5498.819824 167.0858 9287.650391 168.080597 8591.679688 169.100998 10932.919922 171.116898 7804.069824 END IONS BEGIN IONS TITLE=CCMSLIB00013934878 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Androstan-3,17-dione_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934878 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934878 SCANS=1097 51.022701 8457.450195 52.917599 13728.740234 52.919201 10095.339844 53.038399 7216.830078 55.054001 25399.039062 65.038399 19759.089844 67.054001 35580.230469 69.069702 6888.609863 71.048897 9255.969727 77.038399 30908.099609 79.054001 80753.492188 81.069603 67484.101562 91.054001 140544.234375 93.069702 60083.421875 95.048897 61001.679688 95.085297 33067.660156 97.064598 47077.671875 103.0541 11662.070312 105.044601 12014.389648 105.069702 96505.023438 107.085403 32802.171875 109.064697 5985.040039 109.101097 6638.080078 115.0541 39900.101562 116.061996 6329.799805 117.069801 27113.880859 119.085403 48818.929688 121.100998 11883.44043 123.0802 8693.580078 128.061905 48745.089844 129.069794 44736.25 130.077499 8426.169922 131.085495 41912.289062 133.101105 21325.970703 141.069794 24105.789062 142.077698 15459.94043 143.085495 30022.560547 145.101105 38092.921875 147.116806 10106.259766 153.069901 8413.269531 155.085495 16884.279297 156.093201 7447.339844 157.101105 23853.970703 159.116898 16422.269531 161.132294 5676.129883 169.101196 12143.980469 171.116806 27770.609375 173.132401 15131.219727 183.116699 6676.450195 185.132507 6063.799805 197.132599 6111.990234 213.163895 9709.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013934879 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Norandrosterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=UOUIARGWRPHDBX-CQZDKXCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934879 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934879 SCANS=1098 121.100899 63668.421875 145.100906 41978.421875 147.116592 30043.130859 185.132294 129597.71875 199.148193 16304.009766 201.163605 78446.820312 241.195007 537551.5 259.205811 160173.75 END IONS BEGIN IONS TITLE=CCMSLIB00013934880 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Norandrosterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=UOUIARGWRPHDBX-CQZDKXCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934880 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934880 SCANS=1099 81.069702 11674.290039 93.069702 16657.009766 95.085403 13128.480469 105.069801 13938.429688 107.085403 18796.910156 109.101303 9297.200195 119.085503 25406.519531 121.100998 123817.296875 131.085403 23694.669922 133.101196 37572.46875 145.101105 103880.210938 147.116806 82693.046875 159.116806 42978.121094 171.116806 36624.820312 173.132507 27732.029297 185.132507 197571.8125 199.148102 37573.929688 201.163803 111646.359375 241.195206 244491.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013934881 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Norandrosterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=UOUIARGWRPHDBX-CQZDKXCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934881 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934881 SCANS=1100 43.0177 4812.680176 52.917801 4875.410156 52.918598 10191.75 52.919201 6080.890137 67.054001 24780.839844 69.069603 4221.810059 79.054001 33504.859375 81.069702 28055.869141 83.085602 2641.629883 91.054001 40093.238281 93.069702 51214.339844 95.085297 28685.990234 105.069801 41799.96875 107.085297 32055.119141 109.052002 8143.890137 109.101097 13278.490234 117.069702 21019.570312 119.085403 58580.410156 121.100998 123582.46875 129.069794 12149.839844 131.085403 51343.601562 133.101105 65333.398438 135.116898 10965.969727 143.085403 31159.390625 145.101105 126507.1875 147.116806 80808.601562 157.100998 17201.289062 159.116806 54704.089844 161.132294 7599.27002 171.116699 39686.058594 173.132401 30400.300781 185.132507 167947.75 199.148193 35900.371094 201.163895 52815.929688 241.195206 44744.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013934882 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Norandrosterone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=UOUIARGWRPHDBX-CQZDKXCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934882 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934882 SCANS=1101 41.038502 2760.149902 43.0177 6097.040039 52.9175 7449.459961 52.9184 11191.669922 52.919601 6012.120117 55.0541 11013.580078 57.069801 2627.110107 67.054001 47454.378906 69.069801 9837.400391 71.048798 3148.810059 79.054001 70529.710938 81.069603 43767.0 91.054001 93262.117188 93.069702 81510.609375 95.049103 8018.740234 95.085297 31748.919922 105.069702 78826.421875 107.085297 25613.130859 109.1007 5002.580078 117.069702 34917.140625 119.085403 62073.859375 121.100998 72463.0 128.062103 3280.27002 129.069794 33259.96875 130.077499 6724.089844 131.085403 62553.179688 133.100998 51430.578125 135.117004 5954.589844 143.085495 73640.382812 145.101105 98046.96875 147.116806 38292.660156 157.101105 23923.289062 159.116699 31752.439453 171.116699 26645.490234 173.132401 14014.509766 185.132401 73703.726562 199.1483 11912.839844 201.163406 10338.719727 END IONS BEGIN IONS TITLE=CCMSLIB00013934883 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Norandrosterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=UOUIARGWRPHDBX-CQZDKXCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934883 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934883 SCANS=1102 41.038399 4935.540039 43.0177 11143.769531 52.918098 16914.279297 52.919701 6620.620117 55.054001 19169.439453 57.069801 5343.129883 67.054001 68701.09375 69.069603 5754.97998 77.0383 5164.720215 79.054001 100201.773438 81.069603 41022.851562 91.054001 153412.4375 93.069702 77494.328125 95.048897 21130.470703 95.085297 23551.160156 105.069702 103385.992188 107.085403 15227.69043 115.0541 8468.509766 117.069702 46279.320312 119.085403 44953.109375 121.100899 27343.960938 128.061905 29185.080078 129.069794 44643.769531 130.077606 9906.530273 131.085403 54701.949219 133.101196 22416.259766 142.077499 11348.150391 143.085495 68378.898438 145.101105 47622.929688 147.116898 8042.120117 157.100998 21965.990234 159.116898 11896.599609 171.117096 9895.820312 185.132599 17826.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013934884 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Norandrosterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=UOUIARGWRPHDBX-CQZDKXCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934884 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934884 SCANS=1103 41.038399 7702.450195 43.0177 11153.700195 52.9174 8022.859863 52.918499 9718.110352 52.9198 5786.870117 55.054001 21965.109375 65.038498 3394.469971 67.054001 77119.046875 77.038498 12919.700195 79.054001 108251.382812 81.069603 33323.738281 91.048203 7985.47998 91.054001 187988.8125 93.069603 57166.320312 95.048897 39270.910156 95.085403 10063.69043 103.0541 9241.69043 105.044403 9682.5 105.069702 94273.898438 107.085197 5023.759766 115.054001 15426.900391 117.069702 40162.710938 119.085297 22927.900391 121.101196 9751.110352 128.061905 52541.648438 129.069794 42813.238281 130.077499 14276.320312 131.085495 32628.949219 133.101105 5621.830078 141.070007 8494.870117 142.077606 12180.169922 143.085495 43779.210938 145.101105 19054.720703 155.085297 5331.819824 157.100906 8585.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013934885 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="19-Norandrosterone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=UOUIARGWRPHDBX-CQZDKXCPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934885 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934885 SCANS=1104 51.022701 5096.959961 55.0541 8718.410156 65.038399 16520.310547 67.054001 42251.589844 77.038399 21223.160156 79.054001 66316.257812 81.069603 19340.519531 91.048203 4122.220215 91.054001 128068.179688 93.069702 37176.890625 95.048897 47107.941406 95.085403 13446.469727 103.054001 4755.600098 105.044601 8035.640137 105.069702 57883.421875 107.085297 9870.349609 115.054001 24557.949219 116.061699 3893.219971 117.069702 29471.769531 119.085297 29584.759766 121.100998 25882.560547 128.061905 41115.398438 129.069794 30892.179688 130.076996 2799.139893 131.085403 29553.089844 133.100906 17141.210938 141.069595 5937.399902 142.077698 4355.350098 143.085495 28916.519531 145.101105 37491.101562 147.116806 12690.400391 147.659607 8309.730469 147.669907 23781.869141 147.678802 21867.189453 147.694107 7215.890137 147.701096 26647.779297 147.7117 14547.269531 157.100693 7691.069824 159.116806 9215.830078 171.116592 9913.629883 173.132507 5423.600098 185.132507 32567.800781 199.147598 2694.590088 END IONS BEGIN IONS TITLE=CCMSLIB00013934886 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Dihydrotestosterone; Androstanolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-ABEVXSGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934886 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934886 SCANS=1105 45.033298 326.730011 52.916901 2780.75 52.9174 5013.310059 52.9179 2200.659912 52.918301 4247.370117 52.918999 5593.640137 52.919498 5119.0 52.919998 2304.01001 52.920399 158.820007 67.054199 155.130005 81.069702 3919.350098 85.064697 1666.359985 89.059502 798.789978 90.976196 191.149994 91.054199 1658.219971 93.069702 4207.77002 95.085403 6110.529785 97.064598 508.290009 105.069901 4780.740234 107.085297 10326.040039 109.100998 3276.399902 117.069801 1046.72998 119.085297 6286.120117 121.100998 21049.470703 123.116798 443.269989 131.085297 13361.049805 133.100998 27896.5 135.116699 6236.47998 137.0961 518.400024 143.085495 191.350006 145.100998 64198.050781 147.116592 51082.050781 149.132507 1741.680054 151.096603 189.220001 154.662994 538.950012 154.676697 809.960022 159.116592 22895.990234 161.095795 374.589996 161.132507 5413.319824 163.111496 553.780029 171.116699 25668.960938 173.132294 3867.870117 175.148193 3377.129883 177.128296 130.369995 183.067505 445.850006 183.116592 203.309998 185.132294 20800.009766 187.147903 79343.21875 194.572693 145.360001 198.091095 5575.419922 199.098602 1476.23999 199.147995 7070.589844 201.163605 5927.799805 203.106995 234.050003 213.163696 6449.470215 215.179306 8678.889648 217.158707 191.210007 219.175003 135.979996 224.409302 134.740005 241.194901 216043.6875 249.184692 39326.75 259.205597 39135.980469 259.233307 207.919998 291.062592 140.649994 291.148499 12462.660156 291.195892 23451.779297 291.231903 649112.9375 291.269104 444.450012 292.150391 152.080002 292.197693 196.020004 292.235687 2039.619995 END IONS BEGIN IONS TITLE=CCMSLIB00013934887 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Dihydrotestosterone; Androstanolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-ABEVXSGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934887 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934887 SCANS=1106 45.033298 720.530029 52.916901 192.600006 52.9175 2067.169922 52.918301 4503.549805 52.918999 933.109985 52.919701 1578.089966 55.054298 501.160004 57.0695 796.669983 67.0541 10680.209961 69.069702 1431.380005 71.049004 1273.01001 71.612099 123.940002 79.0541 8112.97998 81.069702 33457.300781 83.085403 693.859985 85.064598 15559.599609 89.059402 432.73999 90.976799 201.490005 91.0541 26051.339844 93.069702 42597.0 95.085297 51720.25 95.091599 128.649994 97.064697 5213.02002 97.100899 574.219971 105.069702 37347.078125 107.077797 235.759995 107.085297 51141.769531 109.064499 274.119995 109.100998 24081.470703 111.080299 5343.220215 117.069702 14189.009766 119.085403 45751.199219 121.100998 75007.25 123.0662 392.940002 123.080399 2455.48999 123.116798 2241.110107 125.096001 314.670013 129.069901 1307.280029 131.085403 56088.429688 133.090607 568.570007 133.100998 92185.96875 135.116699 29397.330078 137.095993 1753.27002 139.110397 181.470001 139.998505 126.139999 143.085403 4314.180176 145.088303 551.609985 145.100998 184037.765625 147.104004 301.380005 147.116699 140456.3125 147.129303 206.75 149.095993 275.079987 149.132401 8732.610352 151.111603 865.02002 154.662704 437.959991 154.677399 296.119995 157.101105 5406.950195 159.080093 432.320007 159.103104 217.080002 159.116699 82677.140625 159.132095 156.809998 161.095993 467.179993 161.132401 22514.630859 163.111603 4962.0 163.147903 236.369995 165.127808 347.01001 166.482101 135.979996 167.072693 1215.73999 171.116699 52135.011719 173.132401 27415.449219 175.148102 13306.679688 175.877396 132.550003 177.127396 557.580017 183.067703 3908.070068 183.116592 336.670013 184.073807 123.459999 185.132401 66692.882812 186.139496 243.619995 187.130402 247.270004 187.148102 148831.640625 187.166794 532.330017 198.091202 3698.810059 199.099106 4193.370117 199.148102 30844.599609 201.163696 27326.839844 208.6483 139.809998 213.163803 13999.570312 214.109299 135.389999 215.179504 28223.050781 217.158997 476.570007 218.852295 127.190002 219.173798 353.380005 233.153503 1010.030029 235.463898 132.369995 241.167999 249.309998 241.195099 200005.625 241.220795 269.140015 249.184998 63363.191406 250.188507 517.580017 259.205688 14934.919922 291.14679 720.25 291.196594 1352.339966 291.232086 96225.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013934888 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Dihydrotestosterone; Androstanolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-ABEVXSGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934888 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934888 SCANS=1107 52.9174 8563.80957 52.918301 5137.140137 52.919102 8033.399902 55.0541 9630.709961 67.054001 37294.519531 69.069702 6580.290039 79.054001 43566.300781 81.069603 63707.039062 85.064499 22635.150391 91.054001 76273.71875 93.069603 99712.890625 95.085297 94875.039062 97.064598 9547.120117 105.069702 89685.710938 107.085297 76010.507812 109.100998 28927.019531 111.080299 14163.019531 117.069702 35966.53125 119.085403 84342.859375 121.100998 75945.59375 129.069702 12465.969727 131.085403 86746.1875 133.100998 100317.710938 135.116699 28699.990234 143.085403 22462.880859 145.100998 201132.40625 147.116699 128839.078125 157.101105 16007.849609 159.116806 89858.132812 161.132401 15183.959961 171.116699 41179.160156 173.132401 30225.679688 175.147995 8104.27002 185.132401 58626.839844 187.148102 75765.023438 199.148193 27983.109375 201.163803 16329.820312 213.163895 5804.759766 215.179596 13607.139648 233.153702 10608.150391 241.195206 43421.871094 249.184998 47196.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013934889 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Dihydrotestosterone; Androstanolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-ABEVXSGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934889 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934889 SCANS=1108 41.038502 3087.550049 43.0177 3566.790039 52.9175 7894.700195 52.918701 6830.350098 52.919701 4711.77002 55.054001 27208.560547 67.054001 66856.710938 69.069702 9167.080078 71.048897 3870.48999 79.054001 87759.96875 81.069603 79613.507812 85.064598 16767.519531 91.054001 146285.09375 93.069603 132345.90625 95.048897 14964.660156 95.085297 96996.539062 97.064598 10512.75 105.069702 145134.859375 107.085297 65878.90625 109.100998 17638.240234 111.080299 11571.089844 117.069702 59500.230469 119.085403 95090.617188 121.100998 43203.699219 123.080399 3228.919922 129.069794 25570.470703 130.077499 8334.200195 131.085403 92700.578125 133.100998 63641.410156 135.116699 13141.799805 143.085403 35096.03125 145.101105 145124.40625 147.116699 62023.421875 147.668396 5193.290039 147.677994 6578.609863 147.698898 6782.899902 147.708298 4155.240234 157.101105 20454.039062 159.116806 53815.359375 161.132202 2875.0 171.116699 20251.710938 173.132401 14004.860352 185.132507 24071.609375 187.148193 15070.389648 199.148193 8039.290039 203.106506 3911.26001 233.153702 21567.339844 249.184998 13267.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013934890 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Dihydrotestosterone; Androstanolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-ABEVXSGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934890 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934890 SCANS=1109 41.038399 10311.410156 43.0177 8700.889648 52.917599 10421.339844 52.9188 10084.040039 55.054001 51193.71875 67.054001 109339.6875 69.069702 10755.980469 77.038399 11655.160156 79.054001 143539.015625 81.069603 94282.9375 85.064598 11804.80957 91.054001 257532.515625 93.069603 147129.796875 95.048897 51155.140625 95.085297 86172.523438 97.064598 12127.44043 105.069702 206646.625 107.085297 49658.078125 109.100998 7846.669922 115.0541 11942.589844 117.069702 85281.117188 119.085403 90339.789062 121.100998 19597.800781 128.061905 18089.109375 129.069702 46741.171875 130.077499 26043.970703 131.085403 90221.21875 133.100998 35589.371094 142.077805 7309.959961 143.085403 40575.628906 145.101105 90451.65625 147.116699 22455.490234 157.100998 18851.949219 159.116806 23997.060547 171.116699 9429.490234 185.132294 6973.290039 203.106705 12027.589844 233.153702 11453.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013934891 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Dihydrotestosterone; Androstanolone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-ABEVXSGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934891 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934891 SCANS=1110 41.038399 16132.900391 43.0177 10018.030273 52.9174 9157.580078 52.9184 7956.990234 52.919498 9884.910156 53.038399 5852.569824 55.054001 62601.019531 65.038399 14713.019531 67.054001 117943.828125 69.069702 6052.529785 77.038399 26801.980469 79.054001 161751.046875 81.069603 76404.46875 91.054001 312263.09375 93.069603 105533.78125 95.048897 96681.0 95.085297 50443.96875 97.064598 6572.169922 103.054001 16875.539062 105.044502 17530.419922 105.069702 187265.875 107.085297 23197.849609 115.054001 30186.070312 116.061897 12980.110352 117.069702 78965.796875 119.085403 57317.730469 128.061905 34424.078125 129.069702 57194.75 130.077606 28412.449219 131.085403 56012.78125 133.100998 10478.370117 141.069702 5553.560059 142.077698 11264.019531 143.085403 27812.369141 145.100998 37382.730469 157.100998 8540.959961 159.116592 4290.890137 175.075302 6178.259766 203.106598 7285.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013934892 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Dihydrotestosterone; Androstanolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-ABEVXSGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934892 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934892 SCANS=1111 51.0228 13072.480469 52.9174 7929.470215 52.918499 6468.120117 52.919201 9336.950195 53.038399 5573.879883 55.054001 37111.128906 65.0383 29169.480469 67.054001 74380.523438 77.0383 41019.628906 79.054001 107005.273438 81.069603 56526.941406 85.064598 6305.319824 91.054001 224942.640625 93.069603 85909.359375 95.048897 90652.289062 95.085297 55490.078125 103.054001 11774.450195 105.044502 16768.189453 105.069702 127052.039062 107.085297 35455.511719 109.100998 6619.470215 115.054001 38111.429688 116.061897 6276.359863 117.069702 53877.46875 119.085403 56463.5 121.100998 21102.800781 128.061905 33475.191406 129.069702 37769.539062 130.077606 12573.530273 131.085403 57669.769531 133.100998 32008.869141 141.069702 5133.620117 143.085403 23037.619141 145.100998 75948.460938 147.116699 31437.810547 157.100998 10139.410156 159.116699 26690.320312 171.116806 9973.269531 173.132401 5326.77002 185.132507 13106.790039 187.148193 9927.450195 203.106705 4681.109863 233.153793 11968.889648 249.185104 11974.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013934893 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Androsterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-HLUDHZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934893 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934893 SCANS=1112 133.101105 48955.871094 135.116699 185536.90625 145.101105 47910.820312 147.116699 52346.660156 159.116898 43932.070312 161.132401 41606.0 173.132401 75366.351562 185.132401 34557.078125 199.148102 267619.15625 213.163696 56586.039062 215.179398 188875.8125 255.210602 1225073.0 273.221191 521097.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013934894 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Androsterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-HLUDHZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934894 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934894 SCANS=1113 81.069702 79704.71875 93.069702 42399.289062 95.085403 43196.851562 105.069801 41361.878906 107.085403 76783.109375 109.101097 41644.789062 119.085503 45749.078125 121.101097 82826.796875 131.085495 47875.648438 133.101105 208852.296875 135.116699 308161.75 145.101105 113736.820312 147.116699 157529.265625 159.116806 166786.109375 161.132401 119141.070312 173.132401 187219.78125 175.148102 37461.46875 185.132401 86429.0 187.148102 45981.289062 199.148102 423968.46875 213.163803 88741.039062 215.179398 252930.0 249.184998 65930.632812 255.210693 571393.8125 273.221313 34460.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013934895 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Androsterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-HLUDHZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934895 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934895 SCANS=1114 43.0177 8423.509766 52.918301 13104.950195 55.0541 20299.660156 67.054001 46416.160156 69.069702 15069.05957 71.049004 11181.870117 79.054001 72294.460938 81.069702 144275.90625 83.085297 35157.21875 91.0541 82158.65625 93.069702 129815.75 95.085297 91309.226562 105.069702 131638.78125 107.085403 142963.296875 109.100998 65785.78125 117.069801 36326.5 119.085403 117168.242188 121.100998 102804.679688 123.116798 10528.089844 129.069794 17485.099609 131.085495 112249.398438 133.101105 288539.71875 135.116699 258693.953125 143.085495 83821.320312 145.101105 175638.15625 147.116699 212777.265625 149.132294 15821.80957 157.101105 66108.609375 159.116806 229912.609375 161.132401 110322.820312 171.116806 42748.160156 173.132401 175118.796875 175.147995 21751.699219 185.132401 81076.21875 187.147995 43535.75 189.163605 8748.360352 199.148102 317236.4375 200.154999 7877.629883 201.163803 8568.099609 213.163803 64228.851562 215.179504 105599.476562 227.179306 6985.859863 233.153503 14198.240234 249.184906 43761.410156 255.2108 107896.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013934896 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Androsterone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-HLUDHZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934896 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934896 SCANS=1115 43.0177 17209.5 52.918598 14030.709961 55.054001 52510.109375 67.054001 95784.59375 69.069702 24612.640625 71.049004 12017.379883 79.054001 148581.3125 81.069702 175577.59375 83.085297 32623.339844 91.0541 207603.4375 93.069702 207315.65625 95.049004 16427.449219 95.085297 104539.046875 105.069702 240200.1875 107.085403 147931.65625 109.100998 42911.789062 117.069702 64623.921875 119.085403 161399.046875 121.101097 65842.867188 128.062103 9388.660156 129.069794 36149.800781 131.085403 152049.90625 133.101105 217636.109375 135.116699 128697.609375 142.077698 14445.330078 143.085495 124099.648438 144.093399 9955.019531 145.101196 156107.34375 147.116806 142938.5625 157.101105 105633.476562 159.116806 160885.3125 161.132507 47376.0 171.116898 45977.230469 173.132507 80350.140625 185.132599 46722.550781 187.1483 15260.719727 199.148193 113479.382812 213.164001 21033.0 215.179596 17136.369141 233.153702 26310.009766 249.184906 16134.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013934897 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Androsterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-HLUDHZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934897 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934897 SCANS=1116 55.054001 86170.632812 67.054001 139774.875 69.069603 27208.119141 79.053902 239109.265625 81.069603 189114.203125 91.054001 360929.71875 93.069603 228438.296875 95.048798 56765.539062 95.085297 92878.882812 105.069702 329579.0625 107.085297 113835.523438 117.069702 100566.46875 119.085297 157916.203125 121.100998 32360.480469 128.061905 36074.839844 129.069702 68661.28125 131.085403 156324.65625 133.100998 109532.929688 135.116592 45160.730469 142.077606 35256.320312 143.085403 122296.929688 145.100998 107447.453125 147.116699 57364.109375 157.100998 89227.679688 159.116699 80820.46875 171.116806 30115.679688 199.147995 27863.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013934898 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Androsterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-HLUDHZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934898 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934898 SCANS=1117 43.0177 30970.039062 55.054001 98238.8125 67.054001 144968.71875 77.0383 29364.359375 79.053902 258801.671875 81.069603 147298.625 91.054001 453761.71875 93.069603 166230.1875 95.048897 114477.9375 95.085297 49415.449219 103.054001 23778.410156 105.069702 324838.34375 107.085297 57103.960938 115.054001 37596.679688 117.069702 100765.546875 119.085403 103498.359375 128.061798 74455.976562 129.069702 88759.90625 130.077499 27034.669922 131.085403 104545.953125 133.100998 37963.929688 142.077499 50119.21875 143.085403 75916.382812 145.101105 50022.96875 157.101105 44118.441406 159.116699 23786.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013934899 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Androsterone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-HLUDHZFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934899 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934899 SCANS=1118 51.0228 18133.660156 55.054001 60121.53125 65.038399 44610.378906 67.054001 92387.039062 77.038399 57502.378906 79.054001 170998.203125 81.069603 107735.9375 91.054001 320896.75 93.069702 114031.101562 95.048897 122559.007812 95.085297 50585.339844 103.054001 24602.789062 105.044601 22594.949219 105.069702 196561.21875 107.085403 70016.429688 109.100998 18161.599609 115.0541 58047.578125 117.069801 67780.960938 119.085403 83625.328125 121.101097 28943.339844 128.061996 68087.78125 129.069794 54395.25 131.085403 87335.890625 133.101105 93132.25 135.116699 53611.300781 141.069794 27656.5 142.077606 24775.109375 143.085495 63563.089844 145.101105 71547.359375 147.116806 58628.21875 147.667099 17270.810547 147.676697 19843.560547 147.697495 22436.839844 147.707397 15408.0 157.101196 48720.070312 159.116898 75388.59375 161.132507 20461.300781 171.116806 22374.089844 173.132599 34926.328125 185.132599 22977.630859 199.1483 62717.828125 233.153595 13693.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013934900 PEPMASS=205.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Phenyl-2-thiouracil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC(=S)NC(=C1)C1=CC=CC=C1 INCHI=InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14) INCHIAUX=XEKNACRTWJHOCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934900 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934900 SCANS=1119 40.029499 48.619999 40.058998 46.68 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153.048096 8512.230469 154.031998 479891.0625 155.081406 7521.290039 171.058594 366895.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013934909 PEPMASS=171.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="6-Propyl-2-thiouracil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=CC(=O)NC(=S)N1 INCHI=InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) INCHIAUX=KNAHARQHSZJURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934909 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934909 SCANS=1128 40.018002 858.01001 41.025799 1644.589966 41.038399 27501.660156 42.0336 12548.589844 43.017601 1508.930054 43.0289 1124.5 43.0415 1079.130005 43.054001 6922.259766 44.012901 20722.589844 44.049301 1274.75 44.979198 2546.340088 51.022701 1042.5 52.018002 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147.706696 19917.890625 154.031998 2948.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013934910 PEPMASS=171.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Propyl-2-thiouracil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=CC(=O)NC(=S)N1 INCHI=InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) INCHIAUX=KNAHARQHSZJURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934910 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934910 SCANS=1129 41.038399 25835.060547 42.033699 7835.290039 43.0541 9681.870117 44.013 10698.879883 52.9179 11310.230469 52.919201 7526.169922 55.0177 3989.370117 55.054001 8198.480469 56.049301 7168.740234 59.990101 102546.671875 65.038399 16498.759766 67.0177 5603.47998 67.054001 93438.890625 68.049301 3868.889893 69.008202 8498.580078 69.069702 8135.720215 70.028603 9206.580078 70.064903 98535.960938 72.044197 13253.30957 82.064903 5466.740234 83.0364 8751.129883 84.080597 8482.849609 85.010498 3892.070068 85.969299 97247.757812 86.005699 13145.320312 92.049301 6418.859863 93.057098 7609.310059 94.065002 4119.149902 95.049004 35501.859375 96.044197 4294.77002 96.056801 7617.75 98.005699 6240.060059 99.0261 3406.5 110.059898 9810.719727 111.985001 42836.328125 112.0755 283543.625 114.024498 5546.549805 126.037102 3876.360107 129.036804 5741.890137 137.070908 4883.089844 142.019501 6311.439941 153.048203 3564.070068 154.031998 175582.09375 171.058594 33006.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013934911 PEPMASS=171.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Propyl-2-thiouracil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=CC(=O)NC(=S)N1 INCHI=InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) INCHIAUX=KNAHARQHSZJURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934911 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934911 SCANS=1130 41.038399 40023.898438 42.0336 13324.910156 43.017601 2675.76001 43.054001 15535.980469 44.012901 16450.460938 44.049301 2459.370117 52.9179 11661.879883 52.9193 8392.759766 53.0019 7948.080078 53.0383 1617.069946 54.0336 6142.629883 55.017601 4330.580078 55.041401 8022.890137 55.054001 8721.080078 56.049198 11537.849609 58.994701 1723.709961 59.990002 162388.84375 65.0383 30971.109375 67.017601 9293.400391 67.053902 84036.429688 68.049202 4798.52002 69.008003 13817.919922 69.033203 1761.930054 69.056999 4160.450195 69.069603 3050.649902 70.028397 10932.650391 70.064796 64914.101562 71.048798 1435.089966 71.989899 6258.0 72.044197 8999.44043 77.016502 1419.22998 81.033203 4914.379883 82.064796 4972.220215 83.036301 18306.539062 83.989998 7074.089844 84.080498 3183.050049 84.973999 1342.390015 85.010399 1876.390015 85.9692 100177.351562 86.0056 11007.160156 92.049202 5481.25 93.056999 6144.600098 94.064903 2339.47998 95.048897 18900.539062 95.059998 1409.599976 96.044098 3638.340088 96.056702 3676.949951 98.0056 7493.509766 99.026001 1779.099976 110.059799 4996.0 111.984901 35358.511719 112.075401 72412.453125 113.016602 2442.969971 114.024399 9229.360352 124.992798 2930.01001 126.000702 1609.719971 142.019501 3066.399902 154.031998 24014.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013934912 PEPMASS=171.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Propyl-2-thiouracil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=CC(=O)NC(=S)N1 INCHI=InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) INCHIAUX=KNAHARQHSZJURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934912 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934912 SCANS=1131 41.025902 329.279999 41.038399 44342.449219 41.040401 1107.599976 42.0336 15018.629883 43.017601 2537.719971 43.0289 700.450012 43.0415 1457.810059 43.054001 14114.040039 44.012901 19320.390625 44.049301 2073.47998 44.979099 1265.680054 51.022701 495.100006 52.918098 14392.599609 52.919498 5031.200195 53.001999 12770.19043 53.0383 2649.98999 54.0336 17989.080078 55.017601 3779.149902 55.041401 16245.900391 55.054001 5111.149902 56.049198 11149.870117 56.979099 2007.099976 57.069698 516.599976 57.9744 1099.339966 58.994801 1416.300049 59.990002 196265.203125 61.946701 581.02002 65.0383 33531.441406 66.046097 597.309998 67.017601 9543.860352 67.041397 2026.079956 67.053902 45742.660156 68.012802 1189.5 68.049202 5134.379883 69.008102 15973.839844 69.033203 785.570007 69.044502 743.460022 69.056999 4387.140137 69.069603 383.359985 70.028503 7544.0 70.064796 23898.390625 70.994797 1287.880005 71.989998 10002.209961 72.002602 511.040009 72.044197 3737.620117 74.0056 341.540009 77.016602 509.200012 77.038399 446.929993 78.033501 607.200012 78.046204 320.920013 80.049202 867.299988 81.033203 4041.110107 81.044502 1562.849976 82.064903 2709.909912 82.994698 764.419983 83.036301 16355.570312 83.989998 12253.519531 84.044098 783.719971 84.080597 807.700012 84.973999 901.919983 85.010399 886.47998 85.9692 77848.28125 86.0056 6562.709961 92.049202 2839.909912 93.056999 3216.810059 94.065002 953.02002 95.048897 7495.0 95.059998 608.140015 96.044098 2826.23999 96.056702 855.890015 98.0056 5035.47998 99.026199 418.359985 110.005699 415.890015 110.059799 1547.390015 111.984901 17024.619141 112.075401 10887.139648 113.016502 4378.399902 114.024399 5968.129883 124.992798 1394.209961 126.000603 1861.51001 142.019501 607.669983 154.032104 1738.699951 END IONS BEGIN IONS TITLE=CCMSLIB00013934913 PEPMASS=171.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Propyl-2-thiouracil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=CC(=O)NC(=S)N1 INCHI=InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) INCHIAUX=KNAHARQHSZJURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934913 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934913 SCANS=1132 41.025799 829.580017 41.038399 40692.039062 41.040401 617.570007 41.041401 277.0 42.0336 15360.379883 43.0177 2188.429932 43.0289 776.190002 43.041401 2012.430054 43.054001 9983.200195 44.012901 20288.730469 44.015099 294.179993 44.049301 1764.880005 44.979099 1537.339966 51.022701 874.780029 52.917702 9199.519531 52.919201 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1669.130005 95.048897 2711.580078 96.044098 1849.540039 98.0056 2328.179932 111.984901 6025.22998 112.0755 1302.420044 113.016502 4849.609863 114.0243 2094.590088 126.000603 1285.900024 END IONS BEGIN IONS TITLE=CCMSLIB00013934914 PEPMASS=143.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Methyl-2-thiouracil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=O)NC(=S)N1 INCHI=InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) INCHIAUX=HWGBHCRJGXAGEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934914 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934914 SCANS=1133 42.033699 9307.169922 52.9175 4478.120117 52.918201 4747.310059 52.918999 5733.97998 52.919601 1647.910034 55.054001 3733.669922 59.990101 20808.539062 67.0177 1333.579956 69.008202 706.289978 71.990303 446.820007 72.044197 23583.300781 83.048897 3168.77002 84.044197 428173.90625 85.969299 12037.030273 97.064697 508.929993 98.059898 391.0 100.021103 765.47998 101.005402 16264.219727 109.039597 2960.820068 111.0439 961.869995 116.016098 1346.369995 125.016701 2853.379883 126.000702 509867.21875 127.050201 3625.909912 143.027298 1769151.625 143.055801 1229.27002 143.070007 478.769989 144.030807 1255.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013934915 PEPMASS=143.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Methyl-2-thiouracil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=O)NC(=S)N1 INCHI=InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) INCHIAUX=HWGBHCRJGXAGEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934915 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934915 SCANS=1134 40.164799 74.690002 41.026001 251.880005 41.038399 2820.389893 42.033699 89761.679688 42.035702 2417.550049 42.0368 624.330017 43.0177 6251.640137 43.028999 443.720001 44.012901 4075.199951 44.665001 87.699997 44.979301 123.0 45.0896 86.279999 46.452 85.489998 49.230202 79.309998 49.8503 82.550003 50.180401 75.400002 52.433998 75.980003 52.9174 955.630005 52.918999 1849.930054 52.920502 88.68 53.545399 76.610001 55.028599 91.0 55.0541 7555.850098 56.049301 2262.340088 56.898701 75.980003 58.994801 468.410004 59.551102 92.389999 59.765202 83.0 59.987301 177.929993 59.990002 101382.023438 59.993401 86.730003 61.453602 78.089996 63.499401 77.279999 65.985901 84.919998 66.741096 76.32 67.013802 74.080002 67.017601 8994.830078 68.013 697.47998 68.538399 77.150002 69.008102 4929.330078 69.324997 84.029999 70.028297 76.68 70.064796 203.289993 70.995102 456.089996 71.990097 3487.139893 72.044197 10094.910156 73.010498 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44.012901 25790.769531 44.979198 14404.339844 45.9744 758.97998 54.0336 2261.379883 55.0177 1759.420044 56.049301 1715.439941 56.979099 828.450012 57.9744 8421.370117 58.982201 591.340027 59.990002 217986.203125 67.017601 19792.210938 67.0289 722.25 68.012901 3170.939941 69.008102 22270.779297 69.974403 1392.680054 70.994797 2241.780029 71.989998 72466.601562 84.044197 21107.410156 85.969299 74699.929688 98.005699 1217.439941 126.000702 6056.970215 147.661896 642.070007 147.667099 910.73999 147.671906 36676.089844 147.678101 1750.209961 147.695602 2465.209961 147.701706 40385.789062 147.707199 1321.47998 147.713898 826.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013934917 PEPMASS=143.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Methyl-2-thiouracil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" 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4021.189941 114.748199 2982.800049 115.045601 614.22998 115.0541 1378770.25 115.063301 390.040009 115.361397 2893.899902 115.751701 384.51001 116.049698 3560.73999 116.061798 293480.59375 116.373703 301.070007 117.057098 171410.09375 117.069298 18804.380859 118.064903 4638.660156 121.064903 385.609985 128.049194 1759.849976 130.065002 130447.171875 131.049103 3783.76001 131.0728 35373.25 131.083603 519.02002 132.056793 1533.569946 132.080597 21007.949219 133.064697 2362.949951 134.0186 330.839996 134.059692 395.299988 140.049301 58448.160156 141.057098 5689.22998 142.053207 1379.130005 142.065094 9171.75 143.049103 8358.980469 143.072906 72144.867188 144.0569 185793.59375 146.059494 526.590027 147.026199 7479.830078 157.076508 680.77002 158.060104 2007.849976 159.067795 36034.570312 160.075607 4512.77002 161.059692 4620.299805 168.068207 1396.699951 169.052307 2035.109985 170.060196 1904.199951 174.037003 363.720001 END IONS BEGIN IONS TITLE=CCMSLIB00013934926 PEPMASS=219.059 CHARGE=1 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896.190002 69.008102 7085.540039 71.989998 2351.73999 75.023003 1190.550049 77.0168 577.5 77.038399 14005.019531 78.046303 546.080017 79.054001 12592.339844 80.0131 592.26001 82.028603 1379.709961 85.969299 3101.850098 86.0056 1002.469971 87.022903 807.460022 89.0383 89656.351562 90.040398 290.399994 90.046204 27683.140625 91.054001 344216.78125 91.270401 274.48999 92.057503 346.059998 95.042603 378.399994 95.048897 38244.921875 102.046303 2344.340088 103.054001 62425.308594 103.062103 374.119995 104.049202 8782.870117 105.0336 402.589996 105.044502 5797.290039 105.069702 11980.44043 113.016701 383.380005 113.038399 7719.910156 114.033203 721.599976 114.046204 7473.740234 114.747398 2471.22998 114.750702 325.410004 115.0457 595.090027 115.0541 1338718.875 115.062897 381.369995 115.3592 396.529999 115.362198 2417.350098 116.049599 8112.009766 116.061798 200540.375 117.057098 138880.78125 117.0681 5050.879883 118.065002 1805.680054 128.048996 1524.099976 129.0569 436.769989 130.065002 149486.453125 131.049301 2222.399902 131.072693 14449.75 132.056793 3844.909912 132.080704 3639.929932 133.064804 797.47998 134.059601 411.26001 140.049301 49263.621094 141.057098 4707.890137 142.040894 583.669983 142.053101 766.960022 142.065002 4223.049805 143.049301 2282.060059 143.072906 42543.328125 144.0569 50746.351562 146.059204 394.369995 147.026306 3290.689941 155.060394 395.779999 158.059906 1409.560059 159.067795 14478.089844 161.060104 754.140015 170.060303 333.769989 END IONS BEGIN IONS TITLE=CCMSLIB00013934927 PEPMASS=219.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="6-Benzyl-2-thiouracil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC(=S)NC(CC2=CC=CC=C2)=C1 INCHI=InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15) INCHIAUX=PNXBXCRWXNESOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934927 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934927 SCANS=1146 43.0177 1007.409973 43.0289 520.869995 44.012901 11793.040039 44.979198 1508.719971 50.014999 4230.410156 51.022701 22656.080078 52.018002 978.429993 54.0336 5461.029785 55.017601 9189.769531 55.0289 2184.290039 57.9744 551.599976 59.990002 208032.75 61.007099 819.570007 62.0149 8073.819824 63.022701 58065.480469 64.030701 1339.219971 65.0383 98214.726562 68.012901 2817.110107 68.979202 970.419983 69.008102 6075.689941 71.989998 2138.189941 74.0149 3229.48999 75.022697 6917.47998 77.016701 1057.969971 77.0383 24319.619141 78.046303 1127.699951 79.054001 5815.310059 82.028503 1555.160034 85.969299 3109.360107 86.005798 790.940002 86.0149 1529.709961 87.022697 5779.279785 88.030502 2798.26001 89.0383 133520.265625 90.046204 21010.599609 91.054001 225693.734375 95.042503 539.48999 95.048897 39537.671875 102.046303 2867.669922 103.054001 43383.679688 104.049202 5629.359863 105.044502 6549.189941 105.069702 10111.129883 113.0168 636.349976 113.038399 8571.799805 114.000801 1199.47998 114.033501 679.909973 114.046303 5814.540039 114.747498 1836.329956 115.0541 947047.625 115.361801 1822.160034 116.049797 4226.450195 116.061798 131083.59375 117.057098 91471.523438 117.069397 15862.660156 118.064903 3281.429932 128.049301 1127.939941 130.065002 84974.007812 131.049103 2327.080078 131.0728 20150.160156 132.056793 2690.060059 132.080597 25096.960938 133.064606 1860.689941 140.049301 33207.570312 141.057205 2415.780029 142.053406 529.630005 142.065002 10424.860352 143.049103 7859.819824 143.072906 38206.398438 144.0569 154965.40625 147.026199 4195.759766 147.6642 9129.480469 147.670502 15546.490234 147.677902 19579.919922 147.695694 16365.0 147.702698 16987.949219 147.708298 7696.899902 147.713196 3882.419922 157.075897 1031.329956 158.059906 1717.949951 159.067795 20588.25 160.075607 12391.879883 161.059692 5055.600098 168.068298 865.169983 169.052002 1740.930054 170.060104 1747.119995 174.037201 918.119995 END IONS BEGIN IONS TITLE=CCMSLIB00013934928 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triamcinolone acetonide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO INCHI=InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=YNDXUCZADRHECN-JNQJZLCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934928 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934928 SCANS=1147 59.049 58270.019531 121.064697 42009.269531 135.080307 48361.390625 147.080307 250510.046875 151.075302 91609.882812 155.070206 36947.460938 159.080307 56197.210938 161.095993 100381.507812 171.080399 85875.132812 173.095993 63396.640625 179.070099 39329.910156 185.095993 82681.757812 187.075195 133358.65625 197.096298 36585.179688 199.111603 42265.101562 211.111801 60429.839844 213.127396 289668.15625 223.111694 170816.171875 225.127396 257828.921875 235.111694 62675.949219 237.127304 106958.898438 239.143005 75297.328125 241.122299 68714.28125 249.127502 45267.800781 251.143097 76649.078125 253.122604 75453.523438 253.1586 114019.28125 261.127289 77580.507812 263.143188 163444.734375 265.158813 76027.546875 275.143097 157318.140625 279.138092 149107.765625 281.153687 133458.515625 283.169312 55327.589844 291.138 43767.101562 293.153687 275306.5625 297.14859 79714.578125 303.138214 100176.898438 309.148285 44794.480469 311.164307 274401.65625 321.14859 311323.75 339.15921 447858.5 357.169586 174848.703125 397.200806 331713.90625 415.211609 93764.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013934929 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triamcinolone acetonide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO INCHI=InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=YNDXUCZADRHECN-JNQJZLCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934929 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934929 SCANS=1148 59.049 85521.617188 93.069702 59727.808594 95.085403 61668.761719 105.069801 45825.429688 109.064697 51790.308594 121.064697 137625.90625 125.059601 44735.328125 133.064697 79340.039062 135.080399 92297.710938 137.059601 50068.429688 147.080307 391599.46875 151.075302 91733.898438 159.080399 142298.75 161.095993 135420.3125 171.080307 226131.390625 173.095993 144500.203125 185.095993 100170.289062 187.075195 145464.828125 197.0961 70249.851562 197.132401 67265.179688 199.111603 58687.949219 209.095993 59134.429688 211.111694 88713.210938 213.127304 482655.78125 223.111694 206751.84375 225.127396 327751.625 235.111694 83643.710938 237.127304 132501.25 239.143005 108128.179688 241.122192 60073.949219 249.127396 65408.75 251.143097 95021.648438 253.122498 73125.242188 253.1586 98163.21875 261.127411 84038.5 263.143188 236185.515625 265.158691 81985.476562 275.143097 149917.796875 279.138092 94562.25 281.153595 85190.320312 293.153687 139991.46875 303.138 55824.710938 311.164093 61929.621094 321.148407 79949.1875 339.159088 90513.976562 END IONS BEGIN IONS TITLE=CCMSLIB00013934930 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triamcinolone acetonide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO INCHI=InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=YNDXUCZADRHECN-JNQJZLCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934930 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934930 SCANS=1149 43.017799 41385.390625 55.017799 39141.460938 59.049099 96659.460938 81.069801 58039.328125 93.069801 121676.46875 95.049004 46355.109375 95.085403 94483.53125 105.069801 119309.6875 107.085503 47361.859375 109.064796 76406.039062 121.064796 273180.375 123.080399 41813.710938 125.0597 49234.371094 131.085495 53764.78125 133.064804 102838.59375 135.080399 107993.9375 137.059692 56122.921875 143.085495 59339.351562 145.064804 76367.007812 147.080399 481204.09375 151.075394 50763.289062 159.080399 266885.46875 161.059692 39442.519531 161.0961 142700.34375 171.080399 340247.9375 173.0961 202801.9375 185.0961 103884.71875 187.075302 123497.960938 197.0961 104975.53125 197.132401 75918.726562 199.111603 58601.628906 207.116898 53305.78125 209.0961 101182.3125 210.103607 42890.558594 211.111694 95713.78125 213.127396 484924.96875 221.0961 44255.671875 223.111694 197852.109375 224.119202 56667.988281 225.127502 278420.375 235.111801 103156.273438 237.127396 120420.132812 239.143097 77666.921875 248.119598 43746.820312 249.127304 59665.839844 251.143097 76846.382812 253.122406 51769.941406 253.158493 48034.460938 260.119507 42267.179688 261.127289 58715.878906 263.143188 147524.171875 265.158691 44355.511719 275.143097 75640.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013934931 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triamcinolone acetonide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO INCHI=InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=YNDXUCZADRHECN-JNQJZLCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934931 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934931 SCANS=1150 43.017799 57508.480469 55.017799 68776.65625 59.049099 102599.632812 79.0541 46629.269531 81.069801 77083.6875 91.054199 74298.546875 93.069801 166638.09375 95.049103 63854.589844 95.085503 103862.851562 105.069801 202852.921875 107.085503 55760.570312 109.064796 78918.703125 119.085503 62835.03125 121.064796 388183.5 129.069901 41270.019531 131.085495 82826.9375 133.064804 83111.671875 135.080505 94752.5625 143.085602 111214.78125 145.064804 136344.09375 147.080505 496772.8125 155.085602 78187.117188 158.072693 64517.660156 159.080505 342943.125 161.096207 121594.46875 171.080505 375800.96875 173.0961 192315.734375 179.085693 46116.980469 185.096207 100392.101562 187.075394 74284.6875 192.093399 49527.398438 193.101196 47694.269531 195.080597 58172.761719 195.117004 43315.039062 196.088303 47346.171875 197.096207 104705.96875 197.132401 46631.429688 199.111694 43462.058594 205.101303 43690.390625 207.116898 75597.171875 208.088303 71581.71875 209.096207 136237.421875 210.103806 89314.109375 211.111694 74199.1875 213.127502 300627.46875 221.096207 55406.539062 222.104004 61466.28125 223.111801 129252.0 224.1194 48620.839844 225.127594 137738.59375 235.111893 95457.109375 237.127396 68113.96875 248.119705 60580.601562 263.143311 45040.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013934932 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triamcinolone acetonide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO INCHI=InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=YNDXUCZADRHECN-JNQJZLCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934932 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934932 SCANS=1151 43.0177 71827.289062 55.0177 86689.109375 59.049 101930.390625 67.0541 50019.910156 69.033302 40608.210938 79.0541 80899.820312 81.069702 85845.5625 91.0541 180885.703125 93.069801 167022.953125 95.049004 103823.820312 95.085403 86563.648438 105.069801 268374.375 107.085403 44513.121094 109.064697 67352.507812 115.054199 47125.648438 117.069801 61633.121094 119.085503 104201.671875 121.064697 432137.875 128.061996 95129.6875 129.069794 69572.4375 131.085495 105682.398438 133.064697 51217.878906 135.080399 66822.78125 141.069901 73041.546875 143.085495 138757.265625 144.057007 40055.429688 145.064804 175689.375 145.101196 39436.011719 147.080399 392776.9375 155.085495 100164.867188 158.072693 113617.960938 159.080399 306170.3125 161.096207 71076.570312 165.070099 61110.308594 167.085495 39832.269531 169.064896 37208.671875 171.080505 342697.9375 173.0961 127841.507812 178.077805 40950.898438 179.085602 77915.15625 180.093307 43048.828125 181.101303 45078.75 183.080399 54023.230469 185.0961 78032.453125 191.085602 46523.398438 192.093399 89589.460938 193.101105 54504.660156 195.080505 95435.109375 196.088303 65283.46875 197.0961 79444.789062 198.103806 53450.578125 205.101303 51205.679688 207.116898 57965.019531 208.088394 90987.460938 209.0961 138658.8125 210.103806 89662.539062 211.111496 40683.199219 213.127594 111385.210938 221.096298 60671.929688 222.104004 62207.5 223.111694 75023.609375 225.127502 45469.878906 233.096207 51387.539062 235.111893 70872.828125 245.096497 50016.171875 248.119797 39455.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013934933 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triamcinolone acetonide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO INCHI=InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=YNDXUCZADRHECN-JNQJZLCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934933 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934933 SCANS=1152 43.0177 78961.828125 55.0177 97564.007812 59.049 90533.96875 67.0541 64161.460938 79.054001 120579.59375 81.069702 77716.273438 91.054001 325729.4375 93.069702 146573.109375 95.049004 165105.4375 95.085297 60476.578125 103.0541 45152.179688 105.069702 272862.78125 107.049004 41505.660156 109.064697 53057.558594 115.0541 106110.117188 117.069702 88188.492188 119.085403 133547.125 121.064697 403974.21875 128.061905 202439.125 129.069702 105874.507812 131.085403 102005.109375 132.0569 65721.382812 141.069794 119948.0625 142.077499 48553.53125 143.085403 125949.039062 144.0569 80158.78125 145.064697 190696.296875 147.080307 243410.71875 153.069794 48419.519531 155.085403 104450.140625 158.072495 147062.40625 159.080307 209703.90625 165.069901 122447.453125 166.077499 49563.308594 167.085495 55282.46875 169.064697 44494.03125 171.080307 246933.890625 173.095993 61966.070312 178.077606 80485.46875 179.085403 107989.320312 180.093094 50613.320312 181.064804 58778.398438 181.100998 43923.75 182.072495 47893.171875 183.080307 60563.601562 185.095993 44647.710938 190.077499 53092.898438 191.085495 83087.53125 192.093307 109335.796875 193.100906 50686.148438 195.080307 135180.875 196.087997 57450.5 197.095901 50153.808594 198.103699 40717.050781 203.085403 46942.851562 205.101105 50187.378906 208.088196 88487.429688 209.095901 117450.59375 210.103699 53959.441406 215.085602 47379.648438 219.080307 42298.140625 221.095993 58090.738281 222.103806 41930.148438 233.095993 52628.328125 235.111496 42640.550781 245.0961 48520.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013934934 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triamcinolone acetonide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO INCHI=InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 INCHIAUX=YNDXUCZADRHECN-JNQJZLCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934934 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934934 SCANS=1153 55.0177 53004.5 59.048901 65227.550781 77.038399 80478.632812 79.054001 93129.820312 81.069702 63968.960938 91.054001 314640.5 93.069702 129854.367188 95.049004 179754.046875 95.085297 69479.476562 103.0541 47257.019531 105.069702 217121.375 109.064697 62188.039062 115.0541 166603.703125 117.069801 69968.703125 119.085403 85266.390625 121.064697 353972.21875 128.061996 212570.984375 129.069702 95451.492188 131.085403 80456.007812 132.0569 52840.058594 133.064697 60176.601562 135.080307 64320.109375 141.069901 104451.171875 143.085403 104297.46875 144.0569 69298.609375 145.064697 170907.375 147.080399 359105.375 152.062103 47002.820312 153.069901 65374.128906 155.085495 88047.75 158.072601 96526.4375 159.080399 253669.984375 161.0961 84706.953125 165.069901 174815.84375 166.077393 50697.921875 167.085495 55833.761719 169.064804 58745.28125 171.080399 321933.375 173.0961 139264.1875 178.077805 107438.460938 179.085495 114190.820312 181.064804 67411.320312 183.080399 64897.929688 185.0961 85502.148438 187.075394 65544.992188 189.070099 75545.640625 190.077606 64748.488281 191.085602 107294.796875 192.093201 86578.328125 193.101196 52969.519531 195.080505 122166.773438 196.088104 52635.578125 197.096207 96676.679688 202.077896 70371.867188 203.085495 57385.980469 205.101303 57012.0 207.080597 44618.269531 207.116898 55909.480469 208.088303 90429.25 209.096207 153638.8125 210.103699 77662.671875 211.111694 71335.0625 213.127502 287492.75 215.085693 75210.070312 219.080505 49250.621094 221.096207 80235.898438 222.104004 61557.988281 223.111801 148236.984375 225.127594 160704.125 233.096298 61611.601562 235.112 111484.460938 237.127502 88298.359375 245.096405 63004.171875 248.119705 59409.410156 249.127502 51222.378906 251.143295 50234.0 260.119812 47052.359375 261.127411 50247.839844 263.143402 103747.789062 275.143402 62897.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013934935 PEPMASS=379.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoflupredone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=WAIJIHDWAKJCBX-BULBTXNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934935 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934935 SCANS=1154 43.017799 28511.060547 93.069801 48129.789062 95.085403 57713.378906 101.059601 38270.398438 107.085403 32953.601562 109.064697 33290.261719 111.080299 28877.019531 119.085403 23678.800781 121.064697 78006.226562 123.080399 71065.539062 131.085495 33430.011719 135.080399 170496.15625 137.095993 34154.058594 139.075195 73059.5625 147.080399 407751.53125 151.075302 25189.900391 153.091003 65173.570312 159.080399 77655.296875 161.0961 128273.09375 163.075302 100280.390625 171.080399 187129.90625 173.095993 144617.25 181.085907 82266.921875 185.0961 104884.828125 187.075302 68361.453125 187.111603 29339.669922 197.0961 63457.191406 199.111801 52569.53125 209.0961 33210.320312 211.111694 49592.769531 213.127304 68736.617188 215.106705 55950.160156 221.0961 100844.421875 223.111801 55945.921875 225.127502 58866.429688 235.111694 77931.703125 237.127396 435691.3125 239.106903 56859.921875 239.143005 84015.0625 247.111801 28794.519531 249.127396 29641.429688 251.142807 29702.720703 253.122406 64396.5 253.158493 39129.03125 255.138107 31554.439453 261.127502 134238.515625 263.143188 274823.46875 264.150208 53576.730469 265.158813 420507.71875 267.138 50884.601562 267.174194 34567.761719 275.143097 60363.398438 277.158691 205659.328125 281.153595 72141.726562 283.169189 41023.679688 287.143188 107175.289062 293.153595 75096.507812 295.169312 193012.484375 297.148712 42609.800781 305.153595 225974.5625 311.164307 45675.511719 313.179688 44433.980469 323.164307 226902.125 341.174805 450279.625 359.185211 58292.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013934936 PEPMASS=379.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoflupredone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=WAIJIHDWAKJCBX-BULBTXNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934936 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934936 SCANS=1155 43.017799 76226.710938 93.069801 113449.75 95.085503 111705.78125 105.069901 70011.101562 107.085503 89733.351562 109.064796 66177.21875 121.064796 222452.515625 123.080498 98578.15625 131.085495 92320.4375 135.080505 262482.5 139.075394 89181.257812 147.080505 691876.5625 159.080505 162991.46875 161.096207 142293.578125 163.075394 98859.140625 171.080505 353376.75 173.0961 219123.28125 185.0961 122235.039062 187.075394 83385.53125 197.0961 115242.210938 199.111801 85193.171875 209.096207 81926.039062 211.111801 108267.929688 221.096207 121929.382812 223.111801 113345.992188 225.127502 99670.96875 235.111801 125387.867188 237.127396 476766.6875 239.143097 149335.640625 249.127502 76560.257812 261.127502 97463.578125 263.143188 280830.53125 264.150696 99621.679688 265.158813 396179.25 275.143097 72327.789062 277.158691 172536.21875 287.143097 69123.179688 305.153687 74775.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013934937 PEPMASS=379.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoflupredone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=WAIJIHDWAKJCBX-BULBTXNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934937 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934937 SCANS=1156 43.017799 102343.523438 81.069801 91518.367188 91.054199 66648.59375 93.069801 183385.40625 95.085503 151626.328125 105.069901 143175.234375 107.085503 140824.40625 109.064796 71103.132812 117.069901 57997.960938 119.085503 95397.0 121.064796 359488.09375 123.080498 84642.75 131.085602 134210.9375 133.064896 71368.078125 135.080505 253922.96875 143.085602 108213.523438 145.064804 104142.242188 147.080505 837385.3125 159.080505 246791.453125 161.096207 134444.5 171.080505 402153.84375 173.096207 223019.375 185.096207 118564.296875 187.075394 63237.511719 197.096298 130450.757812 199.111893 66735.359375 209.096298 118201.53125 211.111893 116108.976562 219.117096 62347.75 221.096298 136786.09375 222.104095 139534.546875 223.111801 133219.65625 225.127701 79695.476562 235.111893 127276.3125 237.127594 274655.125 239.143295 84001.429688 248.119797 84419.90625 249.127594 107745.890625 262.135406 60186.789062 263.143402 125180.109375 264.151001 66831.976562 265.158905 194231.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013934938 PEPMASS=379.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoflupredone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=WAIJIHDWAKJCBX-BULBTXNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934938 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934938 SCANS=1157 43.0177 130696.289062 79.0541 105954.796875 81.069801 101113.96875 91.0541 186714.9375 93.069801 210894.8125 95.049103 79247.992188 95.085403 153009.578125 105.069801 226651.34375 107.085503 130896.609375 109.064796 68180.25 117.069801 91237.0 119.085503 166805.625 121.064796 422054.46875 128.062103 76247.789062 129.069901 72733.242188 131.085495 157267.953125 133.064896 55142.511719 135.080505 174191.484375 141.070007 53901.820312 143.085602 165466.109375 145.064896 154554.859375 147.080505 742020.875 155.085693 82245.757812 158.072693 79789.773438 159.080597 246721.296875 161.096207 101185.742188 171.080597 358908.09375 173.096298 151072.75 179.085693 85503.132812 185.096207 85439.421875 193.101501 72798.671875 195.080704 67441.523438 196.088394 73406.40625 197.096298 92450.84375 204.093704 67658.03125 208.088593 72862.960938 209.096298 128964.820312 210.103897 61538.859375 211.111893 73227.84375 221.096405 130370.539062 222.104294 184443.640625 223.111893 93664.4375 235.112106 95856.320312 237.127701 104070.460938 247.112305 58305.730469 248.119904 74427.796875 249.127808 103821.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013934939 PEPMASS=379.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoflupredone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 INCHIAUX=WAIJIHDWAKJCBX-BULBTXNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934939 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934939 SCANS=1158 43.0177 171020.375 67.0541 95859.070312 79.054001 199836.140625 81.069702 126511.046875 91.0541 489877.625 93.069702 251961.15625 95.049004 177065.375 95.085403 157678.9375 105.069801 352172.125 107.085403 118987.40625 115.054199 137749.640625 117.069801 166823.671875 119.085403 292658.46875 121.064697 544769.4375 128.061996 248012.984375 129.069794 142180.015625 131.085495 185983.734375 132.0569 107341.96875 135.080399 114776.25 141.069901 123337.992188 142.077606 83578.757812 143.085495 211735.9375 145.064804 225177.453125 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INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=XOFYZVNMUHMLCC-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934947 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934947 SCANS=1166 55.0541 90127.773438 65.038498 114172.6875 67.0541 157412.234375 77.038498 228321.9375 79.0541 304284.4375 81.069801 173701.71875 91.0541 882607.875 93.069801 258013.109375 95.049103 481512.78125 95.085403 194451.78125 103.054199 129836.0 105.069801 285763.65625 107.049103 112657.859375 107.085503 151008.203125 109.064796 152284.734375 115.054199 517855.4375 116.061996 107381.296875 117.069901 216822.375 119.085503 263760.75 121.064796 463047.4375 128.062103 436811.875 129.069901 210359.203125 131.049194 205410.8125 131.085495 140126.734375 132.057007 184830.40625 135.080505 161016.78125 141.069901 298703.125 143.085602 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SPECTRUMID=CCMSLIB00013934948 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934948 SCANS=1167 97.064499 169691.96875 109.064499 77520.703125 121.064499 893416.5 123.080101 83912.921875 135.0802 81408.101562 187.111496 110104.453125 241.1586 102674.296875 267.174408 301620.65625 269.190094 192806.1875 281.190002 93725.421875 291.1745 118989.679688 297.184998 161539.0625 309.184998 380818.4375 327.195496 479283.875 345.206085 193710.78125 363.216705 1391613.625 END IONS BEGIN IONS TITLE=CCMSLIB00013934949 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cortisol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934949 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934949 SCANS=1168 81.069801 42522.148438 83.049004 41836.980469 90.976402 47059.46875 93.069801 52520.5 95.085403 48344.429688 97.064697 281752.4375 99.0439 37120.429688 105.069801 54726.609375 107.085503 59120.710938 109.064796 157892.65625 119.085503 99102.007812 121.064697 1154965.375 123.080399 188802.9375 131.085495 72557.757812 133.101196 67826.8125 135.080399 132312.328125 143.085602 105147.140625 145.101196 151213.4375 147.080505 87296.8125 147.116806 148014.234375 149.0961 54674.25 155.085495 52073.921875 157.101196 123332.203125 159.080505 58326.410156 159.116806 110084.820312 161.0961 78854.039062 163.111694 119703.398438 169.101196 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[M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934950 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934950 SCANS=1169 43.0177 57281.941406 79.0541 48179.398438 81.069702 78337.210938 83.049004 67923.351562 90.976402 27894.369141 91.0541 64074.289062 93.069801 130445.742188 95.085403 81287.703125 97.064697 327370.71875 99.0439 36396.648438 105.069801 155964.75 107.085403 111902.078125 109.064697 210107.5625 117.069801 61732.839844 119.085503 173895.8125 121.064697 1107893.125 121.101097 48849.019531 123.080399 248180.921875 129.069901 68316.882812 131.085495 146826.546875 133.064804 33985.539062 133.101196 110793.6875 135.080399 131899.953125 135.116806 35784.871094 137.0961 31969.830078 141.069901 52013.078125 143.085602 180322.765625 145.064896 33812.488281 145.101196 250152.859375 147.080505 98052.570312 147.116806 218947.75 149.0961 51918.308594 155.085602 79187.382812 157.101303 172740.03125 159.080505 77911.351562 159.116898 162605.65625 161.096207 81469.9375 161.132507 38361.480469 163.111801 141786.875 167.085602 31890.900391 169.101196 134819.15625 171.080597 38293.03125 171.116898 101054.070312 173.096207 100717.078125 173.132507 55666.328125 175.111801 90771.5625 181.101303 52189.101562 183.116898 94094.09375 185.0961 48571.621094 185.132599 75211.507812 187.111801 78772.3125 189.127396 40506.519531 195.116898 55431.238281 197.132507 55836.449219 199.111801 32844.839844 199.148102 28485.419922 201.127502 31482.339844 207.116898 38559.28125 209.132599 74962.320312 211.148193 38618.921875 213.127502 44647.511719 221.132599 29286.189453 223.1483 43092.378906 225.127594 60204.808594 239.143295 46019.910156 241.158997 60528.761719 267.174591 45835.871094 268.182495 27692.0 269.190186 27274.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013934951 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cortisol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934951 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934951 SCANS=1170 43.0177 76361.679688 67.0541 60311.898438 79.054001 112527.296875 81.069702 116296.710938 83.049004 83890.9375 91.0541 178033.09375 93.069702 198368.1875 95.049004 53565.859375 95.085403 93687.109375 97.064697 336817.875 105.069801 302351.5625 107.085403 130481.351562 109.064697 224293.703125 117.069801 122553.1875 119.085403 237738.75 121.064697 942732.5625 121.101097 42433.609375 123.080399 241553.9375 128.061996 47882.878906 129.069794 122403.640625 131.085495 212514.0625 133.064804 38262.589844 133.101105 107440.578125 135.080399 88702.890625 141.069901 77005.421875 142.077698 59394.0 143.085495 209360.921875 145.064804 40663.878906 145.101105 255120.015625 147.080399 80401.898438 147.116806 188192.90625 155.085495 105286.492188 157.101196 156820.296875 159.080399 65336.878906 159.116806 127432.421875 161.0961 58945.171875 163.111801 111071.28125 167.085602 45093.878906 169.101196 121816.21875 171.116898 78645.21875 173.096207 62445.28125 175.111801 48518.53125 181.101196 57420.820312 183.116806 81315.632812 185.132599 55356.921875 195.116898 48118.25 197.132507 42513.03125 209.132599 42609.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013934952 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cortisol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934952 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934952 SCANS=1171 43.017601 91853.492188 55.017601 38310.859375 55.054001 56046.160156 67.054001 97510.710938 79.054001 190961.3125 81.069603 144412.65625 83.048897 87698.570312 91.054001 359895.1875 93.069603 221329.625 95.048897 117448.617188 95.085297 94366.546875 97.064598 301890.40625 105.069702 449497.78125 107.048897 45804.238281 107.085297 110331.289062 109.064598 199788.546875 115.0541 60684.089844 117.069702 179884.3125 119.085403 258917.203125 121.064697 759631.1875 123.080299 181971.640625 128.061905 122248.203125 129.069794 170509.375 130.077499 52838.539062 131.085403 228346.3125 133.101105 76121.609375 135.080399 51236.441406 141.069794 105953.4375 142.077698 110715.15625 143.085495 189199.5 144.093201 36660.03125 145.064804 45298.839844 145.101105 190423.15625 147.080399 55647.171875 147.116806 109019.570312 153.069901 35616.929688 154.077698 51764.828125 155.085495 115919.890625 157.101196 111275.476562 159.080399 48370.820312 159.116806 62478.160156 163.111694 62596.738281 165.069901 40967.261719 167.085602 56657.679688 168.093201 35365.140625 169.101196 90555.09375 171.116898 50154.429688 179.085602 38487.46875 181.101196 51470.328125 183.116806 51332.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934953 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cortisol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934953 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934953 SCANS=1172 43.0177 105468.3125 55.0177 47137.550781 55.0541 74349.640625 67.054001 126740.867188 77.038399 67442.140625 79.054001 257677.71875 81.069702 148446.765625 83.048897 83263.429688 91.054001 566113.875 93.069702 208462.09375 95.049004 217580.375 95.085297 79059.617188 97.064598 236755.3125 103.0541 65571.242188 105.069702 499932.15625 107.049004 50911.539062 107.085403 71249.492188 109.064697 147497.90625 115.054199 116445.359375 116.061897 39687.859375 117.069801 196903.03125 119.085403 218218.8125 121.064697 539345.125 123.080399 108718.273438 128.061996 211857.8125 129.069794 208502.984375 130.077606 74316.953125 131.085403 184770.625 133.101105 42713.019531 141.069901 141038.953125 142.077698 131102.890625 143.085495 136834.859375 145.064804 52504.441406 145.101105 103077.921875 147.116806 43466.71875 153.069901 68304.773438 154.077698 62310.660156 155.085495 103569.328125 157.101196 65929.25 165.070007 68457.9375 167.085602 63172.308594 169.101196 60201.429688 179.085602 48859.300781 181.101196 39051.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013934954 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cortisol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934954 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934954 SCANS=1173 55.0541 47932.808594 65.038399 43555.550781 67.054001 84529.5625 77.038399 122188.328125 79.054001 205174.046875 81.069702 103567.242188 83.048897 68190.859375 91.054001 479987.125 93.069702 159129.90625 95.049004 215877.4375 95.085297 69783.476562 97.064598 236603.59375 103.0541 66754.523438 105.069702 358692.3125 107.049004 44715.890625 107.085403 79002.273438 109.064697 153350.1875 115.0541 164347.78125 117.069801 144856.984375 119.085403 181126.453125 121.064697 631963.9375 123.080399 145205.625 128.061996 218869.421875 129.069794 181863.265625 130.077606 41972.789062 131.085403 157493.375 133.101105 63167.128906 135.080399 51188.871094 141.069901 153312.359375 142.077698 84009.070312 143.085495 150203.859375 145.064804 57432.808594 145.101105 154332.71875 147.080399 59734.238281 147.116806 107212.203125 153.069901 69126.820312 154.077698 42819.0 155.085495 97660.6875 157.101196 102559.921875 159.080505 46241.78125 159.116806 73013.867188 163.111801 65023.78125 165.070007 80652.210938 167.085602 58080.558594 169.101196 90793.578125 171.116898 52979.421875 179.085495 42145.519531 181.101303 48783.761719 183.116898 55680.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013934955 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Estrane-3,17-dione_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11?,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=CRDKSBHJIGNEOH-LJRKRDDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934955 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934955 SCANS=1174 52.9165 340.540009 52.917099 2283.050049 52.917599 9100.349609 52.918301 2828.290039 52.919102 10016.830078 52.9198 1783.73999 52.9202 181.240005 67.054199 893.309998 71.049004 212.889999 79.0541 271.619995 81.069801 2067.899902 82.443802 127.489998 83.049004 171.710007 85.064697 307.160004 91.054298 347.559998 93.069702 4260.290039 95.085403 4544.439941 97.064598 19070.179688 103.898499 115.260002 105.069801 1394.290039 107.085403 3643.98999 109.064598 371.070007 109.101196 1673.5 111.080399 428.279999 117.069801 897.390015 119.085403 5838.549805 121.100998 7375.899902 123.080399 3150.189941 125.095901 141.830002 129.069595 475.959991 131.085403 3087.72998 133.100998 4244.939941 135.080307 1071.130005 135.116592 5051.609863 137.095993 6107.240234 141.070007 205.389999 143.085403 5266.22998 145.101105 14758.389648 147.080307 465.820007 147.116699 15569.040039 149.095901 1915.839966 149.132202 185.190002 151.112396 198.520004 154.662506 123.440002 154.675598 166.759995 155.085403 233.25 157.101105 6270.359863 159.116806 4000.01001 161.095993 4708.040039 161.132294 19575.160156 163.111603 3154.070068 169.081802 143.820007 169.101105 1936.130005 171.116699 5618.589844 173.132507 2452.030029 175.111496 1591.040039 175.147995 1197.699951 177.126907 200.889999 181.084793 287.070007 182.090103 742.840027 183.094803 324.950012 183.116699 8437.040039 184.098999 1031.150024 185.132401 2538.070068 187.110306 131.960007 187.148102 2497.0 189.127197 1331.060059 191.142502 587.73999 197.132401 6520.319824 198.078796 219.119995 198.114807 1169.369995 199.147995 30551.509766 201.127396 1364.680054 201.162994 244.130005 207.065094 4836.339844 209.094696 116.330002 211.147995 2097.669922 213.163803 7385.970215 215.143295 471.5 215.179504 6130.990234 217.158798 1428.420044 219.121201 121.190002 219.159607 116.739998 229.158798 828.669983 229.195007 3621.290039 237.709793 116.919998 239.179398 101535.3125 240.183105 230.119995 257.190002 77380.960938 258.19281 159.839996 275.118103 991.869995 275.149994 93635.203125 275.200714 115217.851562 276.153503 630.640015 276.203491 430.380005 END IONS BEGIN IONS TITLE=CCMSLIB00013934956 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Estrane-3,17-dione_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11?,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=CRDKSBHJIGNEOH-LJRKRDDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934956 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934956 SCANS=1175 52.9175 9601.089844 52.919201 9215.900391 67.0541 4017.25 79.054001 3634.889893 81.069702 8287.040039 91.0541 4579.370117 93.069702 18800.710938 95.085297 17467.169922 97.064598 46281.398438 105.069702 9408.889648 107.085403 13713.969727 109.100998 4478.75 119.085403 22016.990234 121.100998 18405.400391 123.080299 6289.120117 131.085403 10682.94043 133.100998 15925.94043 135.116699 8744.280273 137.095993 6180.740234 143.085403 12844.610352 145.100998 40197.550781 147.116699 28914.900391 149.095993 3668.72998 157.101105 13581.080078 159.116699 13843.870117 161.095993 7393.220215 161.132401 12696.280273 163.111603 5348.240234 169.088104 4039.439941 169.101105 4026.590088 170.091705 7178.009766 171.116806 12819.040039 173.132294 5925.890137 175.147903 2944.77002 183.116699 17725.730469 184.098999 6177.52002 185.132401 5011.649902 187.148193 4249.160156 197.132401 15876.599609 198.114594 7030.330078 199.147995 43075.300781 211.147995 3375.360107 213.163803 9817.980469 215.179504 10990.719727 239.179398 59879.691406 257.190094 15070.950195 275.149902 72884.0 275.200714 4456.109863 END IONS BEGIN IONS TITLE=CCMSLIB00013934957 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Estrane-3,17-dione_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11?,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=CRDKSBHJIGNEOH-LJRKRDDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934957 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934957 SCANS=1176 43.0177 2134.090088 52.9175 10868.44043 52.918999 13031.290039 55.0541 2234.23999 67.054001 9949.620117 69.069702 2573.429932 79.054001 14013.910156 81.069702 16508.619141 83.049004 1865.959961 91.054001 20849.560547 93.069702 37212.820312 95.085297 28214.789062 97.064598 45361.929688 105.069702 28802.949219 106.065002 1838.25 107.085403 22425.480469 109.064598 2935.689941 109.100998 5431.5 117.069702 8182.950195 119.085403 38177.230469 121.100998 18350.310547 123.080299 5548.649902 129.069794 6040.970215 131.085403 19426.849609 133.101105 20262.099609 135.116699 6664.970215 137.095901 2795.699951 141.069901 3567.149902 143.085403 19931.279297 145.101105 46834.921875 147.116699 17775.429688 149.095993 2087.709961 155.085495 6910.319824 157.101196 20227.679688 159.116806 18182.509766 161.0961 3832.22998 161.132401 3736.840088 163.111694 2163.129883 168.077393 5553.589844 169.087906 16778.410156 169.101105 5093.779785 170.091904 26817.179688 171.116806 11301.969727 173.132401 6765.22998 175.148102 2102.689941 181.084396 5489.649902 182.094193 3117.780029 183.099304 5598.600098 183.116699 12910.860352 184.0979 8734.150391 185.132401 3375.100098 187.148102 2931.26001 197.1073 2141.560059 197.132401 12565.639648 198.113693 8973.169922 199.148102 21934.720703 213.163895 4373.009766 215.179596 3884.419922 239.179398 8554.889648 274.142487 2706.850098 275.149994 25208.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013934958 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Estrane-3,17-dione_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11?,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=CRDKSBHJIGNEOH-LJRKRDDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934958 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934958 SCANS=1177 43.017601 3521.899902 52.917599 2383.719971 55.054001 4855.180176 67.054001 19690.769531 69.069603 3152.290039 79.054001 32122.830078 81.069603 21868.060547 83.048897 2030.099976 91.054001 49948.96875 93.069603 42424.699219 95.048897 4975.819824 95.085297 28047.650391 97.064598 32066.019531 105.069702 46842.949219 106.065002 2795.219971 107.085297 18597.060547 109.064598 3228.570068 109.100899 3289.689941 117.069702 15906.959961 119.085297 35051.199219 121.100998 9680.230469 123.0802 3423.629883 128.061905 4335.569824 129.069702 12228.94043 130.077499 2504.179932 131.085403 23510.609375 133.101105 13004.450195 135.116592 2390.949951 141.069794 5767.330078 142.077606 4968.560059 143.085403 19108.75 145.101105 32361.039062 147.116699 6467.379883 147.662399 2797.139893 147.667999 13478.480469 147.676804 19483.050781 147.697601 19768.029297 147.707108 14810.150391 155.085403 9605.070312 157.101105 16180.209961 159.116699 10430.070312 167.072601 4186.459961 168.078201 12623.379883 169.086395 19229.179688 169.101105 4938.220215 170.091904 21209.550781 171.116806 5649.640137 173.132401 3471.330078 180.080597 3958.76001 181.084396 9387.480469 182.093094 2758.969971 183.0923 3930.48999 183.116806 5014.129883 184.096893 11147.099609 197.107193 3604.629883 197.132599 3862.540039 198.112198 7318.629883 199.148102 5002.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013934959 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Estrane-3,17-dione_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11?,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=CRDKSBHJIGNEOH-LJRKRDDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934959 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934959 SCANS=1178 43.0177 25565.070312 55.054001 38797.328125 67.054001 106043.796875 79.054001 170273.375 81.069603 91882.398438 91.054001 267251.15625 93.069603 141226.1875 95.048897 61565.429688 95.085297 82545.820312 97.064598 82713.8125 105.069702 202446.828125 107.085297 49382.570312 115.054001 23673.240234 117.069702 86748.71875 119.085297 97854.007812 121.100998 17701.359375 128.061905 54715.039062 129.069702 75957.710938 130.077499 24921.490234 131.085297 83690.96875 133.100998 30004.669922 141.069702 36931.988281 142.077606 45118.691406 143.085403 62582.929688 145.100998 68233.421875 155.085403 41732.449219 157.101105 37335.929688 159.116806 17664.25 168.0784 36103.648438 169.084702 43175.269531 169.101105 18866.589844 170.091995 18176.419922 181.084106 24447.599609 184.096207 17744.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013934960 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Estrane-3,17-dione_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11?,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=CRDKSBHJIGNEOH-LJRKRDDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934960 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934960 SCANS=1179 41.038399 26572.029297 43.017601 45769.269531 55.054001 68323.929688 65.0383 23338.619141 67.054001 156034.953125 77.0383 39963.519531 79.053902 246895.34375 81.069603 98537.78125 91.053902 445421.875 93.069603 134207.125 95.048897 145268.9375 95.085197 66428.421875 97.064499 59789.839844 103.054001 30070.539062 105.044403 28084.650391 105.069603 242054.453125 107.085297 30848.130859 115.054001 68440.859375 116.061798 22949.119141 117.069702 109353.25 119.085297 80243.71875 128.061905 109843.84375 129.069702 104118.34375 130.077499 37460.621094 131.085297 67967.976562 141.069794 65659.5 142.077606 58281.179688 143.085297 47612.78125 145.100998 35127.71875 153.069702 25523.119141 155.085403 37639.570312 157.101105 18290.980469 167.085403 21925.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013934961 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Estrane-3,17-dione_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11?,13-,14+,15+,16-,18-/m0/s1 INCHIAUX=CRDKSBHJIGNEOH-LJRKRDDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934961 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934961 SCANS=1180 51.022701 22397.419922 55.054001 39897.300781 65.0383 46035.621094 67.054001 93652.03125 77.0383 60981.28125 79.053902 154399.40625 81.069603 69336.09375 91.054001 299706.09375 93.069603 106949.632812 95.048897 136156.90625 95.085197 61726.320312 97.064598 73636.3125 103.054001 23098.550781 105.044502 24967.330078 105.069603 153172.59375 107.085297 42652.648438 115.054001 78018.460938 117.069702 68571.570312 119.085297 81716.023438 121.100998 23597.240234 128.061905 85005.757812 129.069702 66922.796875 131.085297 60721.109375 133.100998 28714.730469 141.069702 47256.410156 142.077499 30146.560547 143.085403 54208.570312 145.100998 68533.84375 155.085403 32019.689453 157.101196 38480.148438 159.116699 25555.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013934962 PEPMASS=403.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Delmadinone acetate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=CGBCCZZJVKUAMX-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934962 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934962 SCANS=1181 43.0177 38839.179688 107.085403 30810.320312 109.101097 17712.779297 133.101105 98123.773438 145.064896 20434.369141 149.095993 39792.390625 151.111694 41990.398438 157.101105 26818.869141 163.111694 104324.179688 171.080399 47387.910156 175.111694 123953.476562 179.025803 36424.488281 181.041504 348221.53125 181.078201 20395.560547 205.041504 451593.625 207.057007 40472.621094 263.143188 55470.0 265.158813 166811.125 289.158691 34908.710938 299.11969 36372.980469 301.135315 95175.28125 307.169403 87376.40625 325.135406 17714.740234 343.14621 50894.210938 403.166901 125218.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013934963 PEPMASS=403.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Delmadinone acetate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=CGBCCZZJVKUAMX-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934963 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934963 SCANS=1182 43.017799 102613.679688 107.085503 44518.660156 121.064796 32034.490234 121.101196 28937.929688 131.085495 35682.859375 133.101196 171169.546875 135.080505 27082.060547 145.064804 151732.625 149.0961 49158.261719 157.101196 49966.691406 163.111694 75504.648438 171.080399 93938.078125 175.111694 64999.601562 179.025803 45250.621094 181.041397 399257.25 205.041504 366236.21875 207.057007 48608.390625 223.111603 25733.589844 263.143188 51940.839844 265.158691 135302.109375 301.135193 28326.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013934964 PEPMASS=403.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Delmadinone acetate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=CGBCCZZJVKUAMX-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934964 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934964 SCANS=1183 43.0177 134044.109375 91.0541 26379.539062 93.069801 35480.300781 105.069801 50143.78125 107.085403 45958.160156 117.069801 47270.550781 121.064697 57675.148438 121.101097 30086.230469 131.085495 48556.058594 133.101105 165006.125 135.080399 26834.509766 145.064804 359235.34375 146.072495 42824.679688 147.080399 28631.029297 149.0961 36547.339844 157.101105 40784.171875 163.111694 46952.570312 171.080399 125786.742188 179.025803 41831.648438 181.041504 237110.15625 205.041504 264046.9375 209.0961 31827.089844 223.111694 31605.660156 249.127594 23815.619141 263.143188 30568.660156 265.158905 63892.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013934965 PEPMASS=403.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Delmadinone acetate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=CGBCCZZJVKUAMX-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934965 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934965 SCANS=1184 43.0177 154078.046875 79.054001 21847.509766 91.054001 55517.371094 93.069702 45627.25 105.069702 90047.578125 107.085403 33868.429688 117.069702 87793.820312 119.085403 26201.789062 121.064598 74766.6875 129.069702 23881.330078 131.085403 51102.410156 133.100998 111651.859375 142.077606 36538.609375 143.085297 30782.810547 145.064697 451063.625 146.072403 86500.78125 147.0802 27374.070312 149.095993 26832.910156 157.101105 26117.830078 159.080307 21829.320312 163.111496 24697.109375 171.080399 121215.359375 177.046494 28172.839844 179.025803 36313.21875 181.041397 79474.5625 205.041504 159775.796875 209.095901 31327.470703 223.111893 22476.660156 249.127594 24107.820312 265.158691 21795.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013934966 PEPMASS=403.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Delmadinone acetate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=CGBCCZZJVKUAMX-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934966 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934966 SCANS=1185 43.0177 168465.453125 79.054001 32377.830078 91.054001 102851.992188 93.069603 43632.859375 105.069702 120116.382812 115.0541 60168.558594 117.069702 111047.90625 119.085403 25701.660156 121.064697 73692.5625 128.061905 44900.589844 129.069702 35095.828125 131.049103 30364.509766 131.085403 40990.011719 133.101105 62794.21875 141.069794 27745.5 142.077606 63104.441406 143.085403 30929.080078 145.064697 421533.125 146.072495 99995.828125 158.072601 22580.369141 171.080399 87987.867188 177.0466 28926.929688 179.025894 26635.699219 205.041595 75139.320312 208.088394 24269.949219 209.096207 23660.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013934967 PEPMASS=403.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Delmadinone acetate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=CGBCCZZJVKUAMX-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934967 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934967 SCANS=1186 43.0177 180427.6875 79.054001 42231.46875 91.054001 157015.515625 93.069702 37207.398438 95.048897 33535.210938 105.069702 128565.992188 115.0541 126850.507812 116.061897 22477.839844 117.069702 113946.15625 121.064697 66407.140625 128.061996 81724.5625 129.069702 42824.378906 131.048996 63895.941406 131.085403 29872.779297 133.101105 26317.730469 141.069794 53068.648438 142.077698 70140.476562 143.085403 25755.019531 145.064697 338712.15625 146.072495 77174.398438 165.069901 25137.900391 171.080399 56219.921875 205.041595 27454.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013934968 PEPMASS=403.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Delmadinone acetate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)=O INCHI=InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=CGBCCZZJVKUAMX-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934968 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934968 SCANS=1187 79.053902 36361.988281 91.053902 152617.34375 93.069603 32733.849609 95.048798 40513.890625 103.054001 23704.759766 105.069603 97012.03125 115.054001 132585.921875 117.069702 93595.5625 121.064598 56735.671875 128.061798 82891.34375 129.069702 35000.300781 131.048904 60524.730469 131.085403 35123.949219 133.100998 74094.453125 141.069702 52492.671875 142.077606 46265.898438 143.085297 24772.660156 145.064697 347961.3125 146.072403 62485.488281 165.069702 31670.539062 171.080307 83303.34375 179.025696 28248.230469 181.041397 73580.9375 205.041504 140538.125 209.0961 25571.439453 265.159088 33074.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013934969 PEPMASS=407.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurogestone Acetate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(C)=O INCHI=InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1 INCHIAUX=JKQQZJHNUVDHKP-FQJIPJFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934969 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934969 SCANS=1188 135.0802 50121.390625 143.085403 56242.671875 145.101105 46192.289062 161.095795 80601.507812 171.0802 46276.609375 181.102005 68852.976562 185.095703 88694.820312 187.111603 65474.03125 207.116806 48664.890625 209.132401 74429.5625 225.127106 102501.0 225.163696 133641.234375 249.163803 213730.296875 251.1427 69334.640625 265.158905 48867.488281 266.166199 84658.648438 267.174286 880219.6875 281.190002 75125.398438 285.184906 415406.78125 287.180389 110219.03125 291.174103 128438.726562 305.191101 183235.625 309.184998 493035.1875 327.195404 280399.5 347.201691 186653.515625 407.222504 5042779.0 408.225708 52438.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013934970 PEPMASS=407.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurogestone Acetate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(C)=O INCHI=InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1 INCHIAUX=JKQQZJHNUVDHKP-FQJIPJFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934970 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934970 SCANS=1189 43.017799 129039.726562 81.069801 62148.699219 93.069801 55631.230469 95.085403 98184.390625 97.064697 84834.96875 99.080399 57160.859375 101.039597 47715.378906 107.085503 76989.859375 119.085503 97143.9375 121.064796 170097.15625 123.080399 164864.640625 131.085495 94539.507812 133.101196 55207.339844 135.080505 136177.953125 137.0961 89427.5625 143.085602 246188.953125 145.101196 190808.25 147.080505 71645.84375 149.096207 74076.851562 157.101303 65435.800781 159.080505 56572.648438 159.116898 90967.78125 161.096207 254300.484375 163.111801 138565.234375 169.101196 99891.96875 171.080505 86869.289062 171.116806 131229.34375 173.0961 123029.40625 175.111694 67295.148438 181.102203 251644.78125 183.116898 94672.15625 185.0961 187103.4375 185.132599 146362.046875 187.111801 180593.8125 191.106598 49261.351562 197.132599 57994.53125 201.127502 64771.730469 203.106796 70743.21875 207.117004 134065.265625 209.132599 187946.0 211.111893 56530.121094 213.127396 67779.71875 223.148193 77027.640625 225.127396 150307.59375 225.164001 343312.40625 227.143295 103336.8125 239.143295 66302.398438 239.179504 83020.960938 249.164001 300578.03125 251.143295 93136.15625 265.158905 63791.550781 266.166809 157805.90625 267.174591 1097111.5 281.190308 56397.070312 285.185211 394710.4375 287.180908 93254.039062 291.174591 99311.53125 305.191406 92195.40625 309.185211 224941.9375 327.195709 105936.289062 347.201996 71796.5625 407.222809 303580.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013934971 PEPMASS=407.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurogestone Acetate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(C)=O INCHI=InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1 INCHIAUX=JKQQZJHNUVDHKP-FQJIPJFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934971 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241.158905 55867.421875 249.164093 101410.921875 251.143295 110261.78125 252.151001 42575.441406 266.166901 74933.601562 267.174713 270407.9375 269.154205 45532.96875 284.177307 48024.769531 285.185211 78190.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013934976 PEPMASS=411.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethasone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=WXURHACBFYSXBI-GQKYHHCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934976 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934976 SCANS=1195 107.085403 54583.390625 121.064598 295297.59375 125.059601 79695.921875 135.080307 163719.5 147.080307 89192.429688 153.090897 66609.742188 159.080399 61181.71875 161.095993 49398.820312 171.080399 92871.71875 223.111801 62504.269531 235.111801 266364.9375 237.127502 219044.984375 253.122498 1059656.125 273.128601 128173.367188 275.143311 137374.625 277.158813 214418.109375 279.138214 64572.269531 289.158997 96235.148438 293.1539 80564.257812 295.169403 87653.023438 305.153809 48265.238281 307.169708 65608.492188 317.154114 76403.921875 335.1651 125342.867188 353.175415 53412.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013934977 PEPMASS=411.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethasone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=WXURHACBFYSXBI-GQKYHHCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934977 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934977 SCANS=1196 107.085403 105196.476562 119.085403 59222.710938 121.064697 588923.375 125.059601 73518.460938 133.064697 63900.300781 135.080307 272065.28125 137.095993 41555.308594 145.064697 59045.648438 147.080307 164105.09375 149.095993 45063.191406 159.080399 103255.632812 161.095993 90582.242188 171.080399 148800.15625 173.095993 52154.371094 185.095993 55516.789062 187.075195 52982.691406 197.095993 44292.140625 209.0961 59784.269531 211.111801 53381.441406 223.111801 70859.726562 225.127396 105640.609375 235.111694 268518.0625 237.127396 181031.328125 251.143097 52744.359375 253.122299 654611.0 261.127411 56067.109375 273.128204 56168.359375 275.143097 96087.539062 277.158691 185934.515625 289.158813 52565.488281 END IONS BEGIN IONS TITLE=CCMSLIB00013934978 PEPMASS=411.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethasone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=WXURHACBFYSXBI-GQKYHHCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934978 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934978 SCANS=1197 43.0177 48623.421875 91.0541 39982.269531 93.069702 72056.007812 95.085403 49872.800781 105.069801 68115.0 107.085403 152833.453125 109.064598 39571.5 109.101097 35859.320312 119.085403 92134.210938 121.064697 781922.9375 121.101097 32508.759766 123.080299 32102.570312 125.059601 49316.710938 131.085403 51892.761719 133.064697 68563.632812 133.101105 33782.769531 135.080399 265087.3125 137.095993 33291.980469 139.055298 60538.640625 139.091599 39469.46875 143.085495 37196.171875 145.064804 100453.789062 147.080399 173261.59375 159.080399 136552.234375 161.0961 103525.382812 165.070908 38619.101562 169.064804 51484.699219 171.080399 174050.15625 173.095993 55895.871094 179.086105 30972.900391 183.080399 35226.230469 185.095993 55595.871094 187.075302 37081.570312 195.080399 37445.878906 197.0961 47569.738281 207.116898 58717.570312 209.0961 73350.570312 210.103806 49779.570312 211.111694 47993.429688 221.0961 45152.449219 222.104004 79462.460938 223.111801 59888.828125 225.127502 139000.4375 235.111801 268897.4375 237.127396 105349.3125 238.098907 49850.121094 247.112 34083.480469 253.122406 286896.5625 260.119598 43206.628906 261.127411 52507.050781 262.135193 45335.441406 275.143097 38364.960938 277.158691 73051.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013934979 PEPMASS=411.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethasone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=WXURHACBFYSXBI-GQKYHHCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934979 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934979 SCANS=1198 43.0177 61808.558594 67.054001 33963.371094 79.054001 42068.589844 91.0541 113414.960938 93.069702 107380.523438 95.049004 50218.488281 95.085403 49868.191406 105.069702 133258.890625 107.085403 156843.9375 109.064598 42980.101562 115.054199 34441.101562 117.069702 64454.261719 119.085403 119370.757812 121.064697 866644.0 129.069794 47130.808594 131.085403 74164.390625 133.064697 53060.039062 133.101105 47487.890625 135.080307 191496.8125 139.055298 73318.53125 139.091599 34603.550781 143.085495 66888.140625 145.064697 128373.328125 145.101105 36739.808594 147.080307 133287.34375 158.072495 38832.351562 159.080399 130936.6875 161.095993 77867.492188 165.070496 46185.949219 169.064697 62187.441406 171.080399 164333.546875 173.095993 38396.671875 179.085693 49010.71875 183.080307 37926.269531 185.095993 40571.691406 191.085907 33274.890625 192.093201 56786.03125 193.101303 41617.300781 195.080307 63293.171875 196.088104 35925.550781 197.0961 34651.578125 207.116898 78975.710938 208.088196 46768.839844 209.0961 71149.21875 210.103806 87327.25 220.088303 63641.089844 221.096207 45143.609375 222.103897 97241.710938 223.111694 34887.648438 225.127396 66851.382812 235.111801 212872.34375 237.127396 39915.878906 238.098907 72498.359375 245.096298 41097.160156 247.111801 44401.96875 253.122299 70973.117188 259.111908 38871.300781 260.11969 33788.890625 261.127411 40625.769531 262.135315 39283.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934980 PEPMASS=411.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethasone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=WXURHACBFYSXBI-GQKYHHCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934980 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934980 SCANS=1199 43.0177 69088.40625 67.054001 48597.5 79.054001 69004.953125 91.054001 262765.875 93.069702 125250.507812 95.048897 101256.421875 105.069702 192043.5625 107.085297 123703.59375 109.064598 45533.730469 115.0541 86478.226562 117.069702 100170.46875 119.085403 120998.0625 121.064697 780904.8125 128.061905 81856.648438 129.069794 72935.382812 131.085403 79086.65625 133.101105 49531.851562 135.080307 96658.898438 139.055298 74546.382812 141.069794 58405.890625 143.085403 75772.609375 145.064697 135086.953125 147.080307 80292.351562 155.085403 39519.78125 158.072601 46607.058594 159.080399 96784.117188 165.070206 67584.0 169.064697 58892.300781 171.080399 117268.203125 179.085602 69022.367188 191.085693 44822.378906 192.093399 103403.03125 193.101196 42438.160156 195.080399 107247.367188 196.088196 40857.199219 207.116898 51058.019531 208.088303 57438.429688 209.0961 51232.328125 210.103897 75620.5625 219.080597 45031.878906 220.088394 70327.828125 221.096207 46217.039062 222.104095 70353.828125 235.111893 107617.640625 238.098999 48422.828125 245.096298 51035.269531 247.111893 47040.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013934981 PEPMASS=411.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethasone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=WXURHACBFYSXBI-GQKYHHCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934981 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934981 SCANS=1200 43.0177 73476.640625 67.054001 59817.789062 77.038399 60397.558594 79.054001 100367.851562 91.054001 461224.59375 93.069702 123938.3125 95.049004 205481.296875 103.0541 68267.492188 105.044601 38201.710938 105.069702 217002.8125 107.049004 37150.851562 107.085403 77382.617188 109.064598 41235.03125 115.0541 168903.6875 117.069801 110193.539062 119.085403 99643.570312 121.064697 615062.875 128.061905 156389.125 129.069794 91684.632812 131.085403 61494.25 135.080399 44343.878906 139.055298 63800.429688 141.069794 86913.828125 143.085495 62773.351562 144.0569 46307.300781 145.064697 125865.03125 147.080399 39144.988281 153.070007 40418.851562 155.085403 36626.449219 158.072495 45446.230469 159.080399 55403.609375 165.070007 100179.570312 167.085602 44168.460938 169.064804 56013.96875 171.080399 71443.398438 178.077698 68445.953125 179.085602 98192.671875 181.064804 48999.230469 189.070099 50015.121094 190.077698 37474.078125 191.085602 77483.34375 192.093399 112138.429688 193.101196 36133.738281 195.080399 134910.421875 202.077805 54400.839844 203.085602 57807.429688 205.064896 48959.089844 207.080597 40033.269531 208.088394 42497.890625 209.0961 36853.851562 210.104004 37890.320312 215.085602 39935.089844 219.080505 64127.550781 220.088394 43454.53125 221.096405 41286.96875 229.101395 42748.121094 235.112 41111.128906 245.096405 49626.761719 END IONS BEGIN IONS TITLE=CCMSLIB00013934982 PEPMASS=411.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flumethasone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=WXURHACBFYSXBI-GQKYHHCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934982 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934982 SCANS=1201 77.0383 99802.273438 79.054001 71938.210938 91.054001 382214.875 93.069603 93564.78125 95.048897 190625.234375 103.054001 61827.21875 105.069702 153143.875 107.085297 97629.59375 115.054001 191045.703125 117.069702 75987.039062 119.085403 91731.570312 121.064598 621208.5 128.061905 150168.625 129.069702 72256.039062 131.085403 58727.039062 135.080307 117524.171875 139.055099 57243.019531 141.069702 74491.570312 143.085403 49797.179688 145.064697 126886.390625 147.080307 88682.390625 152.061905 56455.058594 153.069901 44051.25 159.080307 85974.828125 161.095993 49405.671875 165.070007 138204.953125 169.064606 61037.019531 171.080307 118197.828125 178.077606 92211.101562 179.085495 83715.320312 181.064697 46265.121094 189.070007 85547.382812 190.077606 45861.011719 191.085602 95748.398438 192.093307 80307.1875 195.080307 107613.828125 202.077698 91830.046875 203.085602 64308.109375 205.064896 49105.960938 207.116806 53957.101562 208.088104 47857.230469 209.095993 67039.570312 210.103897 68172.34375 215.085495 65453.988281 219.080505 59856.78125 220.088303 59245.929688 221.096207 57524.75 222.104004 78324.078125 225.127502 68992.789062 229.101395 46079.46875 231.080505 46433.0 235.111801 207185.515625 237.127502 47831.089844 238.098801 62792.71875 245.096298 69424.867188 247.112 51528.570312 253.122498 141652.625 259.111786 50933.050781 261.127594 47152.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013934983 PEPMASS=409.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beclomethasone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 INCHIAUX=NBMKJKDGKREAPL-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934983 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934983 SCANS=1202 121.064301 20386.929688 135.080093 47844.480469 147.080093 138572.40625 151.074997 41148.398438 153.090607 32536.640625 161.095596 35100.878906 169.085495 51451.789062 171.080093 59036.78125 173.095703 53117.871094 177.090698 18206.599609 185.095703 37129.390625 187.111496 20861.400391 197.095703 23430.220703 211.111404 38152.628906 215.106201 24779.5 223.111206 18304.330078 237.127106 80738.40625 239.142807 79995.71875 263.143097 45841.140625 275.142914 21977.789062 277.1586 67462.78125 279.174194 153394.328125 289.1586 20650.130859 291.174408 74473.992188 295.169495 28119.619141 297.184692 25913.119141 301.1586 31074.730469 307.169586 37148.410156 309.185089 21506.990234 319.169312 70323.03125 337.17981 81901.953125 355.190308 53104.140625 391.166992 241566.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013934984 PEPMASS=409.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beclomethasone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 INCHIAUX=NBMKJKDGKREAPL-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934984 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934984 SCANS=1203 95.085403 27356.0 107.085503 36010.351562 109.101097 23363.789062 119.085503 30611.390625 121.064697 83507.078125 121.101097 24338.070312 123.080299 26647.669922 135.080399 106328.101562 147.080399 238028.984375 149.0961 20621.460938 151.075302 70489.960938 153.090897 23173.019531 159.080399 39580.371094 161.0961 80324.867188 171.080399 132445.984375 173.095993 88387.140625 185.0961 59667.238281 187.111694 33877.609375 197.096207 46517.570312 199.111694 26598.240234 209.095993 22162.259766 211.111694 67089.617188 215.106796 27345.289062 223.111893 49244.230469 225.127106 21576.919922 235.111694 22634.929688 237.127502 106698.8125 239.143097 156579.734375 249.127502 37391.878906 263.143188 69067.296875 277.158813 58353.988281 278.166687 35804.871094 279.1745 142497.59375 291.174408 51393.859375 307.169189 22002.189453 319.169708 22299.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013934985 PEPMASS=409.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beclomethasone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 INCHIAUX=NBMKJKDGKREAPL-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934985 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934985 SCANS=1204 93.069603 28123.740234 95.085297 46771.738281 105.069702 27855.269531 107.085297 60979.101562 109.100998 28428.580078 119.085403 57742.199219 121.064598 161048.203125 121.101097 31257.890625 123.0802 31705.679688 135.080307 118943.453125 145.064697 29588.130859 147.080307 306238.75 151.075195 60524.078125 159.080307 71702.171875 161.095993 96268.179688 171.080399 149672.734375 173.095901 88567.726562 185.095993 61904.488281 197.095993 66647.390625 209.096207 45962.539062 211.111694 65709.078125 221.0961 29785.759766 222.104004 28341.310547 223.111801 63955.058594 224.119598 40771.429688 235.111694 32614.890625 237.127396 80639.953125 239.143097 103149.578125 248.119797 25126.859375 249.127502 35173.730469 262.135315 27556.470703 263.143311 73247.992188 277.1586 28957.919922 278.166809 25966.220703 279.174591 59030.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013934986 PEPMASS=409.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beclomethasone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 INCHIAUX=NBMKJKDGKREAPL-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934986 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934986 SCANS=1205 43.017601 30794.75 91.054001 42631.269531 93.069603 41211.410156 95.085297 45474.929688 105.069702 64105.070312 107.085297 66533.898438 119.085403 87495.9375 121.064598 201267.8125 131.085403 33543.859375 135.080307 79419.617188 143.085403 43421.539062 145.064804 45245.398438 145.100998 28564.070312 147.080307 284092.375 151.075302 35281.140625 159.080399 80656.257812 161.0961 77300.328125 171.080399 131879.046875 173.0961 61952.550781 185.096207 46697.03125 196.088394 28713.369141 197.096207 53450.03125 209.0961 66574.226562 210.104004 30893.560547 211.111694 42710.46875 221.096298 32652.390625 222.104095 45848.851562 223.111893 47789.460938 224.119904 44976.691406 235.112106 31360.509766 237.127502 35266.148438 248.120102 30300.970703 263.143494 59122.25 END IONS BEGIN IONS TITLE=CCMSLIB00013934987 PEPMASS=409.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beclomethasone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 INCHIAUX=NBMKJKDGKREAPL-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934987 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934987 SCANS=1206 43.0177 39704.46875 55.054001 20497.0 67.054001 32535.210938 79.053902 43027.28125 81.069603 22830.279297 91.054001 116873.257812 93.069603 46197.710938 95.048897 31654.769531 95.085297 39851.601562 105.069702 99354.898438 107.085297 53926.578125 109.064499 21262.570312 115.054001 32907.300781 117.069702 42427.261719 119.085403 107991.179688 121.064598 223702.421875 128.061905 46227.429688 129.069595 30268.949219 131.085403 37908.171875 132.056793 21617.679688 133.101105 22313.0 135.080307 45139.121094 141.069702 29547.5 142.077499 21026.980469 143.085403 54636.53125 145.064697 60541.75 145.101105 21431.039062 146.072495 21380.419922 147.080307 191720.984375 155.085403 29719.779297 158.072495 42323.621094 159.080399 66430.726562 161.095993 46125.828125 165.069901 21358.740234 167.085495 17452.490234 171.080399 103189.101562 173.095993 30393.25 178.077606 27542.480469 179.085495 44486.949219 181.064804 22979.689453 182.072601 20621.720703 183.080399 19754.779297 185.095993 31077.019531 191.085297 19381.289062 193.101196 25538.650391 195.080399 46596.269531 196.088196 35220.011719 197.095993 33607.238281 208.088303 34665.199219 209.095993 82754.25 210.103699 24291.619141 221.096207 38708.539062 222.104004 42722.390625 223.111603 27587.089844 224.119598 22357.380859 233.096497 26440.849609 234.103897 17784.410156 235.111603 21781.060547 247.111893 22341.890625 248.119797 28686.720703 263.143402 30983.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013934988 PEPMASS=409.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beclomethasone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 INCHIAUX=NBMKJKDGKREAPL-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934988 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934988 SCANS=1207 43.0177 39184.230469 67.054001 36663.601562 79.054001 54576.679688 91.054001 199628.109375 93.069702 48790.601562 95.049004 64306.710938 95.085297 26766.240234 105.069801 116010.898438 107.085403 35196.921875 115.0541 64135.039062 117.069801 52972.441406 119.085403 97590.976562 121.064697 202218.640625 128.061996 91607.398438 129.069794 45429.898438 131.085495 26978.880859 132.0569 42586.308594 141.069901 48987.390625 142.077698 33751.550781 143.085495 44595.128906 145.064804 63471.96875 146.072693 25962.720703 147.080399 104254.953125 153.069901 27406.730469 155.085495 27724.390625 158.072601 43910.25 159.080505 38412.921875 165.070007 42645.71875 171.080505 61746.039062 178.077698 47044.949219 179.085602 55862.660156 181.064896 41244.988281 191.085495 31692.179688 195.080505 52067.980469 196.088394 26004.810547 207.080597 24791.849609 208.088303 28557.990234 209.096298 68333.25 221.096298 30298.75 233.096298 30927.810547 END IONS BEGIN IONS TITLE=CCMSLIB00013934989 PEPMASS=409.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Beclomethasone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 INCHIAUX=NBMKJKDGKREAPL-DVTGEIKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934989 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934989 SCANS=1208 67.054001 26907.439453 77.038399 37865.820312 79.054001 38656.609375 91.054001 172561.15625 93.069603 35555.339844 95.048897 68033.148438 95.085403 29179.439453 103.054001 25241.939453 105.069702 83164.320312 107.085297 40221.679688 115.0541 80306.679688 117.069702 40498.261719 119.085403 74132.8125 121.064697 163346.03125 128.061905 93123.359375 129.069702 41639.070312 131.085403 27444.949219 132.056793 27413.630859 135.080399 55586.46875 141.069794 48015.558594 143.085403 32436.339844 145.064804 55694.109375 147.080399 178243.703125 152.061996 29428.349609 153.069794 32493.779297 158.072601 32260.429688 159.080399 54804.941406 161.0961 48403.269531 165.069901 60890.578125 171.080399 98506.773438 173.0961 40819.191406 178.077606 59562.910156 179.085602 51170.160156 181.064697 38870.25 185.0961 35985.859375 189.069901 33268.261719 191.085602 31716.859375 195.080307 43481.578125 197.096207 43339.011719 202.077805 31943.910156 208.088394 31625.490234 209.0961 73001.8125 211.111801 36260.371094 215.085602 38094.828125 221.096298 43464.539062 222.104095 36907.0 223.111801 44450.53125 224.119797 30846.859375 233.096405 34047.871094 235.112106 36167.519531 237.127701 43422.390625 239.143402 43876.410156 247.111893 28621.210938 248.119904 34830.769531 249.127594 32294.820312 262.135406 27114.279297 263.143494 63075.011719 279.174591 31743.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013934990 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydro-nandrolone; 17beta-hydroxy-5beta-estran-3-one_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=RHVBIEJVJWNXBU-PNOKGRBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934990 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934990 SCANS=1209 52.917198 4688.169922 52.917999 3502.120117 52.918598 7300.810059 52.919102 4831.089844 52.919601 5263.470215 67.054298 2576.639893 79.054398 2214.370117 81.069901 12548.089844 85.064697 4138.169922 91.054497 4501.450195 93.069901 11719.230469 95.085503 24400.289062 97.064796 3808.290039 105.069901 12076.69043 107.085503 25549.429688 109.064796 3630.280029 109.101196 14942.879883 111.080498 2957.310059 117.069901 6570.649902 119.085602 18771.439453 121.101196 56645.339844 123.080498 2866.070068 123.116798 4007.679932 131.085602 31054.900391 133.101196 65082.378906 135.116806 16132.330078 137.0961 4646.459961 137.132294 1803.75 145.101196 244113.953125 147.116806 84577.859375 149.132507 8895.290039 157.101196 3272.860107 159.116898 55555.238281 161.132507 14113.719727 163.111694 10775.129883 171.116806 50751.101562 173.132507 12303.360352 175.148193 7848.100098 177.127502 2794.48999 183.116501 2528.860107 185.132401 66463.15625 187.148102 110790.507812 189.163803 8887.349609 199.148102 23120.720703 201.163696 11119.099609 213.163895 22696.849609 215.179504 12364.219727 221.117294 2912.570068 221.136795 1773.790039 235.169296 13078.910156 241.195007 869848.0 242.1987 3184.429932 259.205688 168570.640625 277.180115 30117.490234 277.216187 52410.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013934991 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydro-nandrolone; 17beta-hydroxy-5beta-estran-3-one_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=RHVBIEJVJWNXBU-PNOKGRBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934991 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934991 SCANS=1210 52.9174 4862.0 52.918598 9653.209961 52.9198 3268.649902 55.054199 2914.629883 57.069599 5234.120117 67.054199 15900.230469 69.069801 8383.929688 71.049103 2059.310059 79.054199 15801.549805 81.069801 39471.398438 83.049103 2074.969971 83.085503 4327.620117 85.064697 5273.240234 91.054199 28856.869141 93.069801 49579.410156 95.085503 74278.859375 97.064796 6288.819824 97.101196 1421.530029 105.069901 38571.441406 107.085503 60595.820312 109.064796 6558.939941 109.101196 31441.679688 111.080399 7584.180176 117.069901 21535.039062 119.085503 54290.828125 121.101196 105509.140625 123.080399 5983.580078 123.116798 5610.120117 129.070007 6067.890137 131.085495 70371.382812 133.101196 134980.203125 135.116806 27893.359375 137.0961 4452.759766 143.085602 10054.030273 145.101196 321661.28125 147.116898 146096.734375 149.096207 2258.01001 149.132507 11025.049805 151.111801 1888.670044 157.101303 11289.419922 159.0802 1902.969971 159.116898 111450.492188 161.132599 22671.5 163.111801 9862.349609 171.116898 66210.046875 172.124405 1639.069946 173.132599 28703.679688 175.148193 9178.370117 177.127502 2151.949951 179.106506 3840.73999 183.117004 1780.140015 185.132507 125556.140625 186.140106 4626.790039 187.148193 115229.742188 189.163895 7101.379883 199.148193 39242.78125 200.155899 1934.900024 201.163803 12973.080078 213.164001 20753.089844 215.179596 15257.450195 235.169403 29898.720703 239.179901 1653.699951 241.195206 312011.375 259.205902 16233.929688 277.17981 3250.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013934992 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydro-nandrolone; 17beta-hydroxy-5beta-estran-3-one_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=RHVBIEJVJWNXBU-PNOKGRBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934992 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934992 SCANS=1211 52.918598 10072.5 55.0541 11547.719727 57.069698 15586.339844 67.0541 49522.511719 69.069801 15021.620117 79.0541 58761.921875 81.069702 69052.539062 91.0541 99558.992188 93.069801 107804.53125 95.085403 112214.90625 97.064697 9691.860352 105.069801 97869.8125 107.085503 73678.679688 109.101097 29762.220703 111.080399 9809.709961 117.069801 52965.171875 119.085503 86911.117188 121.101097 92692.4375 129.069901 24713.289062 131.085495 101101.40625 133.101196 119644.898438 135.116806 21842.289062 143.085602 36650.789062 145.101196 283078.75 147.116806 110567.117188 157.101196 22370.699219 159.116898 96513.351562 161.132599 14368.839844 171.116898 53470.371094 173.132599 25389.609375 185.132507 103838.789062 186.140305 12016.05957 187.148193 51077.71875 199.1483 30891.419922 213.164001 9657.549805 241.195206 45618.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013934993 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydro-nandrolone; 17beta-hydroxy-5beta-estran-3-one_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=RHVBIEJVJWNXBU-PNOKGRBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934993 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934993 SCANS=1212 41.038502 6637.52002 55.0541 24450.529297 57.069698 18909.560547 67.0541 94405.679688 69.069702 15423.139648 79.0541 114374.367188 81.069702 84902.742188 91.0541 191109.875 93.069702 136593.546875 95.049004 15762.790039 95.085403 105115.429688 97.064697 10656.209961 105.069801 161978.90625 107.085403 54504.160156 109.064697 7933.589844 109.101097 17005.570312 111.080299 6789.259766 115.054199 6925.390137 117.069801 88510.171875 119.085503 89243.421875 121.101097 48251.050781 128.062103 10632.299805 129.069901 49024.710938 130.077698 20873.050781 131.085495 104721.53125 133.101105 64351.699219 135.116806 9356.950195 143.085602 60248.359375 144.093399 8832.669922 145.101196 172189.15625 147.116806 45171.75 147.668701 13916.219727 147.677795 10803.070312 147.697495 14018.169922 147.706696 10764.129883 157.101196 28369.669922 159.116898 43639.441406 171.116898 32430.029297 173.132599 11706.759766 185.132507 43264.511719 186.140305 9144.370117 187.148193 11312.929688 199.1483 11163.0 END IONS BEGIN IONS TITLE=CCMSLIB00013934994 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydro-nandrolone; 17beta-hydroxy-5beta-estran-3-one_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=RHVBIEJVJWNXBU-PNOKGRBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934994 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934994 SCANS=1213 55.054001 76956.046875 67.054001 241156.953125 79.054001 293011.96875 81.069603 163093.515625 91.054001 522664.96875 93.069702 249672.15625 95.049004 85491.640625 95.085297 144007.1875 105.069702 369850.71875 107.085403 63039.570312 115.0541 41143.160156 117.069801 192824.125 119.085403 130573.226562 121.101097 37453.820312 128.061996 62727.0 129.069794 137165.203125 130.077698 68256.929688 131.085495 153021.984375 133.101105 50232.910156 143.085495 111057.046875 145.101196 152437.625 157.101196 43862.929688 159.116898 28494.150391 171.116898 34606.140625 185.132599 28895.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013934995 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydro-nandrolone; 17beta-hydroxy-5beta-estran-3-one_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=RHVBIEJVJWNXBU-PNOKGRBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934995 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934995 SCANS=1214 41.038399 31360.150391 43.0177 19979.279297 55.054001 102895.6875 65.038399 34204.109375 67.054001 264978.4375 77.038399 60176.71875 79.054001 343002.15625 81.069702 135576.03125 91.054001 650515.375 93.069702 176680.796875 95.048897 174386.21875 95.085297 83259.359375 97.064598 18204.75 103.0541 38855.699219 105.044601 35258.449219 105.069702 342034.75 107.085403 27761.849609 115.0541 90040.960938 116.061897 34857.460938 117.069801 173674.234375 119.085403 77672.953125 128.061905 113079.742188 129.069794 156755.859375 130.077606 66632.90625 131.085495 92558.289062 141.069794 28197.660156 142.077698 36262.199219 143.085495 78787.460938 145.101105 53834.570312 155.085495 20178.349609 157.101105 25278.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013934996 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5beta-Dihydro-nandrolone; 17beta-hydroxy-5beta-estran-3-one_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12[H] INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=RHVBIEJVJWNXBU-PNOKGRBDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934996 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934996 SCANS=1215 51.0228 31338.939453 55.054001 62033.980469 65.038399 68176.5625 67.054001 176105.53125 77.038399 90316.796875 79.054001 233256.03125 81.069702 106853.398438 91.054001 481183.0625 93.069702 162301.484375 95.048897 167619.015625 95.085297 103646.34375 103.0541 31160.509766 105.044601 35065.890625 105.069702 243307.796875 107.085403 51978.308594 115.0541 102520.640625 116.061897 21386.199219 117.069801 130822.507812 119.085403 93476.421875 121.100998 44942.308594 128.061905 105573.078125 129.069794 110037.9375 130.077606 36977.121094 131.085495 105809.570312 133.101105 58610.839844 141.069794 25206.550781 143.085495 68437.328125 145.101105 162312.515625 147.116806 41673.371094 157.101105 28545.449219 159.116898 42769.039062 171.116806 35534.671875 185.132507 48102.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013934997 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Progesterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934997 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934997 SCANS=1216 43.0177 8014.839844 52.917301 5462.52002 52.918098 8502.200195 52.9189 6912.97998 52.919601 5468.180176 79.054199 3004.040039 81.069504 20185.169922 83.048798 63788.800781 85.064499 72748.960938 89.059502 2077.469971 93.069702 5425.439941 95.085297 29064.779297 97.064499 2088440.5 105.069702 6754.5 107.085297 17458.960938 109.064499 1325162.625 109.101196 21747.900391 113.095802 1571.589966 119.085403 19738.269531 121.064796 4360.009766 121.100899 42889.570312 123.0802 114974.007812 123.116798 1636.719971 131.085297 13592.969727 133.100906 22654.330078 135.116501 22000.279297 137.095993 21814.490234 137.132706 2362.280029 145.100998 30981.550781 147.116699 36376.371094 149.096298 2864.25 149.132507 7014.620117 151.111801 13269.589844 157.101105 12408.700195 159.116699 41070.421875 161.132202 26651.929688 163.111496 29815.560547 163.148193 2543.72998 165.126999 5568.029785 169.100601 2702.030029 171.116501 27622.400391 173.132294 39635.761719 175.111801 4243.259766 175.147995 17605.359375 177.127106 48757.671875 183.116592 10227.929688 185.132507 15710.879883 187.111603 17723.230469 187.148102 22518.179688 189.127197 35941.558594 189.163605 19738.179688 191.142899 24584.279297 197.132294 13115.599609 199.147995 16529.650391 201.128098 5318.330078 201.163498 50713.050781 203.127808 1628.48999 203.142899 9528.040039 205.158905 4859.049805 207.174393 3882.560059 209.132202 7431.689941 211.148193 11519.259766 213.127701 3272.76001 213.163696 33659.800781 215.142899 35532.988281 215.179306 65021.800781 217.158401 5240.180176 219.174393 22653.519531 223.148193 29938.080078 225.164093 2167.899902 227.143005 7693.450195 227.179199 27779.880859 228.957199 2032.310059 229.158905 29821.289062 231.174103 8716.860352 233.189804 44575.328125 237.164001 8681.450195 239.179398 63546.488281 241.158707 29736.929688 245.190094 35933.871094 251.178802 5514.609863 253.195206 37987.921875 255.177795 8622.669922 255.2108 91575.0625 257.190308 16576.990234 258.968201 25861.769531 259.967102 8818.240234 269.190887 8431.410156 269.225708 2587.649902 269.960388 43900.738281 270.959106 16258.360352 271.205688 12595.730469 273.221405 62912.429688 276.978485 4632.330078 279.210785 139558.015625 290.957886 5314.569824 297.221405 428184.53125 315.231903 3097867.5 315.27301 2305.610107 316.236206 13728.55957 316.610687 2003.900024 END IONS BEGIN IONS TITLE=CCMSLIB00013934998 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Progesterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934998 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934998 SCANS=1217 41.038601 4438.569824 42.010101 306.790009 42.6087 290.649994 43.0177 44443.089844 43.5149 264.859985 45.033298 1361.130005 52.917301 794.809998 52.918201 1315.689941 52.918999 1451.819946 52.919899 739.059998 53.0387 1311.719971 55.017899 3940.820068 55.054199 3966.959961 57.033501 275.75 57.069698 1879.280029 67.0541 8125.529785 69.033501 1728.810059 69.069702 9341.0 70.789803 334.980011 71.049004 8789.25 71.085297 724.849976 71.3293 289.730011 77.038696 1171.719971 78.274902 243.770004 79.0541 28896.699219 81.065002 1031.959961 81.069702 52929.441406 83.049004 83560.671875 83.085403 4220.779785 85.064598 74330.382812 85.100998 296.380005 87.0439 449.399994 89.059402 677.549988 91.054199 8823.820312 92.509499 307.149994 93.0644 359.839996 93.069702 27125.289062 95.048897 3704.429932 95.085403 64037.308594 96.828201 2766.580078 97.058403 636.929993 97.064598 2353878.75 97.302299 2514.030029 98.068001 3251.840088 99.080299 4078.0 100.455101 320.589996 105.0625 327.970001 105.069801 26596.039062 107.049103 4368.620117 107.085503 44945.351562 108.783096 2252.429932 109.057098 248.979996 109.064697 2040256.625 109.101097 35566.46875 109.347603 2269.300049 110.068199 3141.939941 111.080299 8188.339844 113.0961 4157.72998 113.494102 240.169998 117.069702 6768.52002 119.085503 46810.75 119.095497 342.459991 121.064697 14181.589844 121.101097 67255.226562 123.080399 177921.828125 123.116699 10871.429688 125.0961 4147.740234 129.069702 3793.649902 131.074707 282.299988 131.085495 32278.199219 133.090698 395.940002 133.101196 53097.03125 135.080307 5548.109863 135.116806 32792.339844 137.0961 37167.550781 137.132507 5317.069824 139.111694 2331.899902 141.070404 301.420013 143.085602 12633.450195 145.101196 59654.421875 147.080307 3028.909912 147.116898 64901.980469 149.0961 15697.200195 149.132507 19622.390625 151.111694 13371.490234 154.662994 864.690002 154.676895 775.580017 155.085602 4549.72998 155.843399 290.309998 157.101196 26764.400391 159.116898 64383.410156 161.0961 3886.590088 161.132507 36364.03125 163.111801 42738.96875 163.148102 10734.660156 165.127304 5956.279785 169.101395 7735.919922 171.116898 39710.609375 173.096298 4169.279785 173.115799 310.959991 173.132599 61900.851562 173.149002 576.419983 174.341293 239.110001 175.111893 11568.839844 175.148193 25597.820312 177.127502 53920.851562 177.164307 2108.320068 179.143295 3783.919922 181.101105 2030.040039 183.117004 16037.320312 185.132599 22780.929688 187.111694 10332.219727 187.1483 30576.570312 189.127594 27524.710938 189.163895 16310.799805 191.143204 18723.320312 191.289093 274.470001 193.1586 997.590027 195.117096 4886.310059 196.930496 3815.540039 197.132706 17471.509766 199.148407 20583.339844 201.128006 5742.700195 201.164001 35408.011719 203.143204 8168.97998 203.179596 639.25 205.159195 5403.310059 207.174698 1575.699951 209.132706 9615.589844 210.946594 2164.550049 211.1483 11315.75 213.127594 3117.820068 213.164093 30278.990234 213.187103 279.920013 213.936905 2121.300049 214.941193 11938.019531 215.143295 13799.299805 215.179794 33885.25 215.938507 2458.540039 217.159195 3749.98999 219.174393 5760.859863 223.1483 18996.960938 225.1642 4228.169922 226.941696 459.269989 227.143906 6526.490234 227.179703 20595.369141 228.920303 2271.419922 228.957108 9689.610352 229.158997 13617.910156 229.954407 1514.969971 231.174896 5667.709961 231.943893 2566.350098 233.190308 7415.140137 237.164001 9989.730469 239.179794 37675.359375 240.960098 1055.829956 241.159103 14850.299805 241.929092 5561.870117 241.964905 14516.25 242.933502 1027.050049 242.962708 3499.469971 245.190308 9615.480469 251.179794 4539.259766 253.195694 18020.990234 255.176498 5929.970215 255.211197 47100.421875 255.241394 346.459991 257.190308 7930.540039 258.969604 999.109985 259.975403 8531.879883 260.973389 1040.290039 269.190308 2824.189941 269.225586 1898.439941 269.960388 11651.269531 270.958008 2516.27002 271.205902 2838.209961 273.221985 16516.640625 279.211395 43811.941406 280.777313 347.209991 297.221985 73742.351562 297.259399 461.75 315.232605 102976.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013934999 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Progesterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013934999 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013934999 SCANS=1218 41.036999 317.660004 41.038601 7407.799805 41.696201 261.399994 42.010201 447.470001 42.662102 279.720001 43.0177 97003.828125 43.019798 578.570007 43.054001 332.679993 44.3204 253.029999 45.033298 1201.810059 45.5769 267.160004 47.934601 239.089996 51.023102 425.709991 52.403801 228.220001 52.9174 8294.429688 52.918499 9756.120117 52.919498 7644.200195 52.9202 1186.109985 53.038601 3467.399902 54.559502 300.459991 55.017799 11865.530273 55.0541 9289.44043 56.226398 259.26001 57.033401 783.450012 57.056 264.880005 57.069698 1981.829956 62.759899 302.970001 65.038498 2375.540039 67.0541 25191.099609 67.057999 368.959991 69.033401 3571.800049 69.066498 706.5 69.069702 23579.429688 71.049004 15168.849609 71.085297 487.570007 74.111198 235.070007 74.459801 218.720001 76.860001 229.139999 77.038597 7103.609863 79.049103 471.73999 79.0541 98622.539062 81.033501 979.179993 81.069801 125938.59375 81.075401 1011.059998 83.049004 78375.90625 83.085403 4902.399902 85.058998 273.470001 85.064697 43552.109375 85.070297 418.109985 91.054199 31619.039062 92.459099 223.699997 93.063499 679.75 93.069801 61307.78125 93.076401 493.609985 94.041199 1082.23999 95.049103 9859.349609 95.078697 708.820007 95.085503 96934.960938 96.823303 277.339996 96.828499 3536.709961 97.058296 500.589996 97.064697 2139822.75 97.301804 3375.879883 98.0681 3644.580078 99.080498 1488.439941 105.044998 435.950012 105.0625 704.099976 105.069901 62912.421875 107.049103 9136.519531 107.085503 67138.476562 108.783501 3724.449951 109.057198 343.480011 109.064796 2175915.75 109.101196 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158.108994 1315.630005 159.117096 67361.546875 160.833801 341.179993 161.096298 3831.810059 161.132706 32091.369141 161.147293 348.980011 163.111893 32980.441406 163.1483 8306.509766 164.156601 219.600006 165.127701 1321.319946 167.085693 319.850006 169.088104 250.990005 169.101395 9641.269531 169.115997 296.820007 170.998093 343.799988 171.117004 34088.109375 171.133194 260.079987 173.096207 2943.169922 173.132706 49461.070312 175.112 6518.629883 175.132202 316.380005 175.1483 16928.029297 177.127594 27080.179688 177.1642 777.030029 179.143799 870.840027 181.101303 4657.439941 183.117096 16292.139648 184.124405 232.389999 185.132706 19112.210938 186.801804 321.809998 187.112 3241.540039 187.148499 21681.849609 187.165298 516.429993 189.127701 10458.320312 189.164001 6877.149902 191.143295 7307.129883 195.117096 5524.339844 195.928696 340.76001 196.930603 9615.599609 197.132797 13232.910156 197.927704 1607.97998 198.140594 330.029999 198.917206 1450.890015 199.148407 16258.290039 199.917694 10963.709961 200.914902 1154.27002 201.128403 1606.569946 201.164093 13184.80957 203.1436 1425.859985 203.179504 356.910004 209.132996 6978.220215 210.910095 785.799988 211.148499 7914.879883 212.9319 878.599976 213.128098 386.51001 213.164307 15511.30957 213.934799 13509.75 214.940704 17252.199219 215.1436 3341.620117 215.179993 10397.530273 215.507706 335.940002 215.938507 5734.319824 216.927795 1659.859985 217.928207 12012.480469 218.925797 2185.959961 223.148605 9543.570312 224.155106 255.610001 225.164307 2160.27002 227.143494 1963.939941 227.179901 8352.490234 228.9207 6165.319824 229.159607 2413.939941 229.9189 318.089996 230.942703 631.429993 231.174698 766.400024 231.944107 11840.980469 232.941895 1777.530029 237.1642 3757.800049 239.179901 15827.110352 241.158997 3400.719971 241.928802 2713.149902 241.965103 2656.01001 245.189697 417.070007 251.180801 1086.430054 253.195694 5175.569824 255.178894 989.369995 255.211304 11348.55957 257.190887 630.419983 273.222504 1871.609985 279.211609 7353.060059 297.222595 5788.049805 315.234009 893.900024 320.073608 333.850006 END IONS BEGIN IONS TITLE=CCMSLIB00013935000 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Progesterone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935000 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935000 SCANS=1219 41.038502 16016.160156 43.0177 164632.5 43.0541 681.22998 45.033401 1558.560059 51.0229 1261.390015 51.9398 8221.679688 52.9174 8448.910156 52.918301 7446.399902 52.919201 7163.0 52.919899 4438.580078 52.939999 3315.909912 53.038502 9076.900391 55.015099 562.25 55.0177 27829.480469 55.0541 23832.789062 57.033401 2434.590088 57.069698 2679.389893 65.038498 6051.870117 67.0177 495.079987 67.050598 829.859985 67.054001 62495.898438 69.033302 6638.580078 69.065903 1091.310059 69.069702 54476.308594 71.049004 19353.470703 77.038399 17726.369141 79.0541 261001.734375 81.033302 5484.689941 81.069702 279401.15625 82.041298 852.01001 83.049004 79954.476562 83.085403 4064.189941 85.064697 21852.0 91.048203 982.210022 91.0541 86100.132812 93.063499 516.47998 93.069801 98068.0625 94.041199 5870.810059 95.049004 26502.619141 95.085403 123074.117188 96.828903 3746.300049 97.058502 509.559998 97.064697 1886288.75 97.301399 3675.780029 98.067902 3181.02002 103.054398 1707.75 105.044502 2834.409912 105.069801 106550.742188 105.078102 712.140015 107.049103 15816.75 107.077698 822.650024 107.085503 70352.367188 108.057198 1211.689941 108.783897 3834.679932 109.064697 1948702.5 109.101097 26222.230469 109.346802 3418.840088 110.068199 3379.969971 111.080299 7786.899902 115.054604 1324.199951 116.0625 424.470001 117.069801 26683.279297 119.085503 90036.523438 119.095497 566.679993 121.064697 23057.759766 121.101097 46437.648438 123.080399 193308.15625 123.116699 3836.709961 125.096001 659.059998 128.061996 2618.070068 129.069901 15024.629883 130.077499 4505.279785 131.0746 513.809998 131.085495 64456.671875 132.093796 730.030029 133.101196 59098.0 135.080505 5036.029785 135.116806 16844.199219 137.0961 13130.370117 137.132294 1951.619995 141.070297 3591.52002 142.077805 7087.47998 143.085602 27776.449219 144.093307 6333.169922 145.101196 67629.101562 147.080505 3440.25 147.116898 33665.789062 148.088501 919.039978 149.0961 14293.25 149.132507 9275.099609 151.112106 1163.0 154.663101 703.48999 154.676895 920.679993 155.085602 8960.719727 156.093704 5224.77002 157.101303 27453.089844 158.108994 4682.240234 159.117004 44902.230469 161.096207 2228.439941 161.132599 14809.849609 163.111801 17011.210938 163.147995 2724.919922 167.085403 1906.949951 168.093704 2559.870117 169.101303 10944.139648 170.109299 954.599976 171.116898 22243.429688 172.123993 644.5 173.132599 23289.710938 175.112 1231.949951 175.148193 5247.609863 177.127396 8690.259766 181.101395 3985.810059 182.109299 1936.98999 183.116898 11785.330078 184.1241 898.109985 185.132706 9560.910156 185.901794 5128.129883 187.110504 672.090027 187.148407 7632.870117 189.127502 2566.209961 189.163498 440.970001 194.108307 669.880005 195.117203 4798.569824 196.124603 875.409973 196.930603 6067.22998 197.132904 7832.899902 197.927795 462.480011 198.140701 795.679993 198.917206 4900.22998 199.1483 7363.209961 199.917694 19804.630859 200.914703 4613.129883 201.164307 3051.169922 202.912292 445.079987 203.912399 5742.459961 204.909897 431.0 208.126297 598.919983 209.132599 3790.679932 211.148193 3270.409912 213.164093 4847.970215 213.934601 8478.839844 214.940903 11860.799805 215.179993 1144.23999 215.9384 3070.790039 216.927902 5811.720215 217.928207 22107.589844 218.925507 7408.950195 223.148804 3242.860107 228.9207 1367.849976 231.944107 5588.220215 239.179901 3080.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013935001 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Progesterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935001 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935001 SCANS=1220 41.0369 695.950012 41.038502 29572.480469 43.0177 216275.1875 43.0541 935.359985 45.033401 1388.439941 51.0229 3064.169922 51.9398 18739.279297 52.917801 14814.700195 52.919399 12135.990234 52.939899 10968.129883 53.036098 621.690002 53.038399 21936.650391 55.015099 719.609985 55.0177 47968.058594 55.0541 36745.808594 57.033401 5315.379883 57.069698 1322.160034 65.038399 13256.169922 66.046303 3062.98999 67.0177 1621.959961 67.054001 101955.382812 69.033302 9867.410156 69.065903 1141.300049 69.069702 72703.5625 71.049004 16526.029297 77.034103 1591.26001 77.038399 39559.761719 79.0541 423709.0625 79.227699 528.669983 81.033302 10294.120117 81.069702 386614.53125 82.041199 2634.320068 83.049004 67695.921875 83.085403 1825.51001 85.064598 8755.379883 91.0541 154158.4375 93.0634 568.030029 93.069702 99847.039062 94.041199 11749.450195 95.042999 640.219971 95.049004 52105.691406 95.085403 109013.4375 96.828697 1770.939941 97.064598 1358814.5 97.3013 2784.080078 98.0681 1477.52002 103.054199 6012.450195 105.044601 6712.459961 105.069801 133357.6875 107.049103 19042.75 107.077599 544.890015 107.085503 49679.851562 108.056801 3683.209961 108.784203 2605.01001 109.064697 1303107.25 109.101097 12538.799805 109.347 2313.429932 110.068199 1804.390015 111.0438 540.219971 111.080399 4007.219971 115.054199 6347.109863 116.061996 2975.389893 117.061096 657.530029 117.069801 33409.339844 118.077499 758.409973 119.085503 74548.40625 121.064796 21227.339844 121.101097 20490.330078 123.080399 134297.5 128.062103 9620.820312 129.069901 21239.410156 130.077698 9892.94043 131.074493 608.969971 131.085495 55294.488281 133.064499 520.01001 133.101196 32670.849609 135.080307 3402.820068 135.116806 6395.040039 137.096207 4443.359863 141.070007 5443.160156 142.077698 13736.969727 143.085602 25828.279297 144.093201 8565.330078 145.064407 761.929993 145.101196 40946.390625 147.080597 1415.660034 147.116898 12372.900391 148.088303 3161.419922 149.096207 7090.049805 149.132507 2478.199951 153.069794 835.0 154.077805 1525.119995 154.663101 620.549988 154.676697 1240.089966 155.085602 9600.389648 156.093399 7852.060059 157.101196 17796.230469 158.108994 3670.129883 159.117004 18152.980469 161.096802 770.900024 161.132599 4060.73999 163.111801 5214.430176 165.069702 1866.709961 167.085297 3326.030029 168.093704 3220.929932 169.101395 7520.450195 170.108994 950.799988 171.116806 9939.480469 173.132706 6906.529785 177.127106 1205.150024 179.085693 888.23999 180.093597 777.76001 181.101196 3770.27002 182.109497 1852.800049 183.117096 6221.850098 183.922699 1044.670044 184.901703 3081.110107 185.132904 3793.370117 185.901993 11308.910156 186.906998 1066.390015 187.148697 1069.680054 193.101303 1558.349976 195.117004 2872.639893 196.124496 595.630005 196.930695 690.630005 197.132797 1846.290039 198.917206 4686.410156 199.148605 1510.819946 199.917694 18588.140625 200.914703 5457.5 202.912094 2943.610107 203.912399 12131.299805 204.9095 2345.320068 209.132797 517.02002 211.147705 850.460022 213.164001 556.909973 213.935699 654.960022 214.941193 3760.560059 216.927795 5579.120117 217.928299 21062.640625 218.925705 7204.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013935002 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Progesterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935002 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935002 SCANS=1221 40.034698 291.709991 41.038399 49819.75 43.0177 275428.3125 43.019798 4491.169922 43.020901 3171.540039 43.0541 1884.23999 43.087601 125.599998 45.033401 2846.72998 47.6679 281.899994 48.2519 128.059998 49.418499 287.660004 50.014999 873.73999 51.010502 103.669998 51.0228 6503.790039 51.0252 252.690002 51.9398 28607.449219 52.912899 257.540009 52.9174 9405.05957 52.918598 8989.639648 52.919601 9143.219727 52.920601 105.410004 52.921799 145.589996 52.939899 16832.160156 53.001999 717.659973 53.035999 395.440002 53.038399 44765.199219 53.938202 1239.390015 55.015099 469.869995 55.0177 71068.179688 55.020901 923.030029 55.051498 832.039978 55.054001 56366.550781 55.572102 225.179993 57.033298 9762.05957 57.0359 207.350006 57.069698 500.929993 59.049 117.370003 65.038399 29029.669922 66.046204 6737.790039 67.017601 3198.610107 67.054001 133659.203125 69.029297 100.769997 69.033302 14600.200195 69.065804 232.529999 69.069702 81979.601562 69.073898 345.480011 71.048897 13514.25 73.201897 256.040009 77.034103 277.609985 77.038399 76681.890625 77.043701 695.26001 77.376099 300.779999 78.046402 1122.48999 78.881104 1190.150024 79.0494 227.919998 79.054001 575848.0 79.227898 545.309998 79.944603 258.799988 80.057297 453.670013 80.061996 1888.180054 81.033302 15499.089844 81.064903 163.160004 81.069702 416657.46875 81.250603 181.729996 82.0411 5399.549805 82.0728 653.51001 83.044098 309.609985 83.048897 58436.75 83.085403 597.23999 83.319397 242.399994 85.029099 142.389999 85.064697 3513.22998 85.092499 209.130005 90.304298 291.269989 91.0541 223177.921875 91.224503 108.139999 92.062202 759.049988 92.482597 183.110001 93.033798 102.839996 93.063499 1263.040039 93.069702 90756.8125 94.034798 103.360001 94.0411 20445.189453 95.049004 97907.5 95.056198 1634.109985 95.078697 562.859985 95.085297 87481.46875 96.828796 1492.060059 97.058296 264.380005 97.064598 926877.625 97.301003 1462.099976 98.067802 664.950012 101.570297 282.540009 102.183296 194.529999 103.0541 12741.969727 104.061897 2444.139893 105.044601 13902.839844 105.069702 137516.59375 105.077904 93.5 107.042198 282.609985 107.049004 20191.080078 107.077797 253.949997 107.085403 29323.5 108.0569 7535.25 108.784103 1675.300049 109.064598 796634.9375 109.101196 3978.040039 109.346397 784.73999 110.068398 158.229996 111.043999 1175.069946 111.080299 1818.76001 115.0541 15057.400391 116.061996 7161.140137 116.965698 141.710007 117.069801 36934.199219 118.077499 1524.040039 119.060402 719.960022 119.076401 611.429993 119.085503 54384.25 119.095299 831.940002 121.064697 18407.869141 121.101097 7425.549805 123.080299 78316.570312 128.061905 19537.679688 129.059692 196.940002 129.069794 30498.789062 130.077606 13422.820312 130.981796 636.280029 131.049896 133.279999 131.074402 301.529999 131.085403 37211.058594 132.092896 607.77002 133.064697 1316.329956 133.101105 14916.049805 133.110596 114.519997 135.080093 838.390015 135.117203 1255.790039 137.096207 387.390015 141.069794 10848.25 142.077606 16414.679688 143.073303 251.039993 143.085602 20810.580078 144.093307 6642.549805 144.997498 252.619995 145.064697 1972.579956 145.101105 20280.919922 147.080307 1312.689941 147.116806 3806.699951 148.088394 4084.629883 149.095993 2992.649902 149.880707 217.899994 150.185699 315.190002 153.070007 4466.390137 154.077805 3296.620117 154.663101 739.710022 154.676895 716.340027 155.060501 300.589996 155.085495 8626.599609 156.093307 6112.950195 157.101105 9789.469727 157.813095 192.360001 158.109207 1906.400024 159.116898 6285.799805 161.095901 124.75 161.132904 122.239998 163.111404 908.780029 163.324799 191.039993 165.069702 2651.800049 165.912201 134.899994 166.077393 738.530029 166.913498 330.019989 167.085495 4565.129883 167.111893 113.029999 167.891296 445.160004 168.093506 2270.459961 168.8992 1720.790039 169.060806 202.160004 169.101395 5639.680176 170.109207 143.350006 171.116806 3426.560059 171.423004 213.449997 173.132401 687.400024 179.085403 2323.939941 180.093307 357.720001 181.101395 2676.409912 182.109299 1002.72998 183.116806 2711.97998 183.922806 459.450012 184.901703 4687.640137 185.132202 508.690002 185.827393 161.289993 185.902206 14177.129883 186.897903 317.440002 186.910507 4273.709961 187.906906 1084.160034 193.101593 1270.050049 195.117004 127.120003 196.1194 230.429993 197.133499 151.130005 198.917206 1841.75 199.765793 108.610001 199.917496 11964.200195 200.914902 2224.199951 202.912201 5007.720215 203.912506 15300.349609 204.909698 3661.939941 207.935898 189.580002 209.133408 98.040001 214.943298 242.779999 216.927902 2374.550049 217.928299 13522.480469 218.925293 3742.639893 254.084396 260.690002 257.437012 141.660004 273.208801 113.040001 294.473785 291.109985 296.617889 317.809998 312.410492 228.619995 END IONS BEGIN IONS TITLE=CCMSLIB00013935003 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Progesterone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935003 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935003 SCANS=1222 50.014999 1441.339966 51.0228 15171.049805 51.9398 24230.119141 52.939899 14568.660156 53.001999 607.070007 53.035999 1026.119995 53.038399 41814.191406 53.938202 638.090027 55.015099 702.450012 55.0177 49897.140625 55.051498 621.23999 55.054001 39443.320312 57.033298 10471.570312 57.069698 461.609985 63.942101 1309.709961 65.035004 554.039978 65.038399 38688.890625 66.046204 8385.620117 67.017601 619.179993 67.054001 84888.710938 69.033302 10566.110352 69.066002 362.899994 69.069702 48219.691406 71.048897 11465.780273 77.038399 102737.992188 78.046402 2543.580078 79.054001 363941.9375 80.061897 1875.550049 81.033302 10912.080078 81.069702 248702.8125 82.0411 6420.450195 83.049004 52725.539062 83.085403 2027.27002 85.064598 10703.290039 91.0541 167443.734375 91.060799 510.179993 93.063499 1202.089966 93.069702 68677.132812 94.041199 17509.949219 95.049004 104897.960938 95.056099 1044.630005 95.059303 355.799988 95.085403 76795.71875 96.828903 1923.790039 97.058296 341.190002 97.064598 1096432.375 97.301102 2811.620117 98.068001 1298.939941 103.0541 12403.320312 104.061798 1961.959961 105.044601 16182.230469 105.0625 579.969971 105.069801 95272.710938 107.049004 17917.220703 107.085503 37340.53125 108.056999 3930.219971 108.784103 2272.139893 109.064697 1075121.5 109.101097 12864.0 109.346497 2552.439941 110.0681 1235.839966 111.080399 4308.580078 115.0541 22185.320312 116.062103 5991.930176 117.069801 27320.929688 117.626602 365.950012 118.077499 460.369995 119.085503 55376.558594 121.064697 16810.75 121.101097 23243.449219 123.080399 103618.710938 123.116699 1018.51001 127.054199 636.169983 128.061996 21109.539062 129.069794 22904.679688 130.077606 6129.200195 131.085495 38023.800781 133.064804 577.0 133.101105 29357.949219 135.080307 2386.909912 135.116806 8430.839844 137.096207 6921.939941 141.069901 12328.589844 142.077698 9378.679688 143.085602 18850.5 144.093201 4674.890137 145.064896 2135.340088 145.101196 36211.261719 147.080399 2384.070068 147.116806 18318.169922 147.641205 744.75 147.664993 19907.119141 147.675507 36454.179688 147.698105 32859.230469 147.707794 22589.429688 147.715195 3635.040039 148.088303 1042.400024 149.095993 7565.450195 149.132507 5146.649902 152.062195 1789.709961 153.069794 4422.629883 154.077698 1547.180054 155.060898 380.290009 155.085602 7953.790039 156.093597 4145.850098 157.101303 15963.150391 158.108704 2164.409912 159.117004 23115.529297 161.096497 1436.199951 161.132507 8522.080078 163.111801 8705.700195 163.147995 1300.719971 165.069901 3309.110107 167.085693 2944.090088 168.093704 1492.050049 168.899002 1571.959961 169.101303 7489.410156 170.109207 870.320007 171.117004 12849.259766 173.132599 13619.589844 175.148193 3122.820068 177.127502 5881.859863 178.078705 582.469971 179.0858 464.600006 181.101395 2809.080078 182.109695 612.030029 183.117004 7248.899902 183.922501 372.0 184.901505 1485.349976 185.132507 6093.830078 185.9021 7949.060059 186.910095 4488.560059 187.1483 5325.350098 187.906799 437.519989 189.127304 1214.98999 189.163696 392.820007 191.143097 390.5 195.117401 2124.370117 196.930695 407.790009 197.132797 4827.149902 198.917297 1568.52002 199.1483 5171.589844 199.917694 11633.05957 200.914795 1265.050049 201.163696 1852.170044 202.912201 3834.669922 203.912506 13602.219727 204.909805 2216.659912 209.132294 1697.969971 211.148697 1237.959961 213.128403 396.299988 213.163895 3531.429932 213.934799 4318.879883 214.941193 7480.109863 215.179306 549.650024 215.938293 998.48999 216.927902 5591.669922 217.928299 21245.419922 218.925598 7118.310059 223.148407 1309.630005 224.156097 576.52002 227.179306 457.579987 228.920502 886.349976 231.944199 4663.47998 237.164505 336.75 239.179901 3103.469971 241.159607 446.519989 255.211594 1138.050049 279.212097 788.960022 END IONS BEGIN IONS TITLE=CCMSLIB00013935004 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20alpha-Dihydroprednisolone; 20beta-Hydroxy prednisolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-FJWDNACWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935004 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935004 SCANS=1223 57.069698 39575.691406 71.085297 45347.671875 85.100899 48978.570312 89.059402 188572.84375 107.085503 33661.390625 121.064796 39247.71875 131.106506 30581.609375 135.080399 40877.019531 147.080399 145418.59375 171.080399 275703.1875 173.0961 78017.007812 233.079102 31139.210938 251.089706 46111.140625 267.174408 450141.59375 291.174408 115109.1875 309.184998 79251.007812 327.195496 55052.769531 345.205994 42544.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935005 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20alpha-Dihydroprednisolone; 20beta-Hydroxy prednisolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-FJWDNACWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935005 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935005 SCANS=1224 45.033298 45995.679688 57.069599 52799.96875 71.085197 40705.398438 81.069702 27253.140625 85.100899 41246.179688 89.059402 116108.78125 93.069702 24547.789062 95.085297 41925.660156 107.085403 84238.453125 109.100998 32674.910156 121.064598 141774.609375 121.100998 38760.511719 133.100998 32154.029297 135.080307 76663.851562 147.080307 228394.484375 147.116699 28853.419922 159.080399 45137.289062 159.116806 28009.080078 161.095993 29011.599609 171.080399 454859.40625 173.095993 143448.859375 185.095901 23730.189453 197.0961 31488.630859 211.111694 29638.169922 223.111496 24519.900391 232.075897 23973.640625 233.079102 49749.679688 249.127396 24088.830078 267.174408 147964.9375 291.174408 39551.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013935006 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20alpha-Dihydroprednisolone; 20beta-Hydroxy prednisolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-FJWDNACWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935006 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935006 SCANS=1225 45.033298 55778.808594 57.069599 54459.941406 71.085197 33680.929688 81.069603 36972.308594 85.100899 24752.519531 89.059402 58633.128906 93.069603 41412.898438 95.085197 50221.789062 105.069603 29168.660156 107.085297 99910.117188 109.100899 34342.960938 121.064499 241816.109375 121.100998 36038.828125 131.085297 26715.539062 133.100906 32611.980469 135.0802 79521.007812 145.100998 36219.410156 147.080307 257935.453125 159.080399 62317.660156 159.116699 27598.480469 161.095901 29001.359375 171.080399 414132.96875 173.0961 143686.9375 185.0961 24570.509766 197.096207 28122.769531 211.111801 32740.470703 223.112 24120.769531 233.078995 29183.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013935007 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20alpha-Dihydroprednisolone; 20beta-Hydroxy prednisolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-FJWDNACWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935007 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935007 SCANS=1226 43.017601 19145.160156 45.033298 53859.898438 55.054001 22120.189453 57.069599 48192.28125 61.028099 22207.359375 67.053902 23861.039062 71.085297 18347.019531 79.053902 38641.601562 81.069603 40613.378906 89.059402 23109.490234 91.053902 55093.0 93.069603 51898.671875 95.085197 48668.539062 105.033302 20096.660156 105.069603 55477.339844 107.085297 80122.226562 109.100899 21746.650391 117.069702 30323.960938 119.085297 42956.019531 121.064499 275497.875 121.100899 19564.5 131.085297 32353.259766 133.100998 23640.210938 135.080307 51651.308594 143.085403 24245.480469 145.064606 22773.320312 145.100998 41551.21875 147.080307 212655.453125 155.085495 18355.789062 158.072495 30254.890625 159.080399 57147.589844 161.095901 20494.910156 171.080399 317169.53125 173.095993 89480.328125 197.096298 19124.810547 211.111893 17922.589844 223.111801 18133.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013935008 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20alpha-Dihydroprednisolone; 20beta-Hydroxy prednisolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-FJWDNACWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935008 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935008 SCANS=1227 41.038399 22981.859375 43.017601 26069.199219 43.054001 18782.769531 45.033298 49053.039062 52.917801 16655.859375 55.053902 28032.710938 57.069599 42100.039062 61.028099 19306.960938 67.054001 35654.390625 79.053902 58618.03125 81.069504 39217.410156 91.053902 116587.4375 93.069603 55666.738281 95.048798 36615.578125 95.085197 39694.910156 105.069603 81715.179688 107.085297 53815.058594 115.054001 26116.179688 117.069702 46286.070312 119.085297 64111.441406 121.064499 273450.75 128.061798 54839.929688 129.069702 25259.480469 131.085297 32387.980469 132.056793 22027.410156 135.080307 27200.419922 141.069702 20019.949219 143.085403 36934.191406 145.064697 34433.878906 145.101105 29980.240234 147.080307 147939.703125 155.085403 23111.369141 158.072495 57375.050781 159.080307 46563.179688 169.064697 18742.210938 171.080399 221763.328125 173.0961 44594.761719 178.075394 17196.230469 204.077698 18133.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013935009 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20alpha-Dihydroprednisolone; 20beta-Hydroxy prednisolone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-FJWDNACWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935009 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935009 SCANS=1228 41.038399 26849.339844 43.0177 25254.240234 45.033298 43973.171875 55.054001 30798.039062 57.069599 31426.929688 67.054001 42458.46875 77.0383 19771.160156 79.053902 64982.941406 81.069603 31149.050781 91.053902 188063.859375 93.069603 47628.640625 95.048798 72719.703125 95.085297 22649.390625 105.069603 86196.53125 107.085297 23948.939453 115.054001 49809.359375 117.069603 50740.660156 119.085297 60639.121094 121.064499 214222.109375 128.061905 105464.039062 129.069702 38905.28125 131.085403 23877.710938 132.056793 36869.621094 141.069702 35107.03125 143.085403 29666.970703 145.064697 43458.511719 147.080307 74387.90625 153.069794 19888.289062 158.072495 59845.351562 159.080307 25294.699219 169.064804 29033.259766 171.080399 120183.648438 178.076599 19724.730469 195.080399 19475.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013935010 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="20alpha-Dihydroprednisolone; 20beta-Hydroxy prednisolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-FJWDNACWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935010 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935010 SCANS=1229 57.069599 22140.890625 67.053902 25229.460938 77.0383 32909.570312 79.053902 46850.128906 81.069603 30207.619141 91.053902 150230.40625 93.069603 35612.53125 95.048798 78807.507812 95.085197 24740.259766 105.069603 57059.898438 107.085297 44137.429688 115.054001 67117.65625 117.069603 34605.558594 119.085297 34382.28125 121.064499 190660.984375 128.061905 90517.5 129.069595 30858.960938 131.085297 20557.609375 132.056793 21660.630859 135.080307 28380.910156 141.069702 32322.029297 143.085403 20770.880859 145.064697 34379.578125 145.101105 21467.730469 147.080307 123126.726562 158.072495 35445.21875 159.080399 34851.171875 165.069794 23803.900391 171.080399 204464.203125 173.0961 52400.078125 178.077103 22692.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013935011 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20beta-Dihydroprednisolone; 20alpha-Hydroxy prednisolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-LCGKLAOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935011 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935011 SCANS=1230 85.100899 23737.320312 89.059402 95758.046875 107.085403 37019.648438 121.064697 36168.761719 135.080307 37618.390625 147.080307 154064.65625 171.080399 300992.28125 173.095993 87862.546875 197.095993 27287.119141 265.158691 26057.789062 267.174408 509632.15625 291.174408 146097.015625 309.184998 98480.8125 327.195496 81784.84375 345.206085 79839.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013935012 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20beta-Dihydroprednisolone; 20alpha-Hydroxy prednisolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-LCGKLAOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935012 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935012 SCANS=1231 57.069599 26868.679688 81.069702 31720.380859 89.059402 60355.230469 95.085297 41034.679688 107.085403 98109.710938 109.100998 27625.269531 121.064598 142675.84375 121.100998 39745.578125 133.100998 36781.710938 135.080307 81579.828125 147.080307 262094.71875 147.116699 29316.880859 159.080399 45918.738281 159.116699 26824.689453 161.095901 32446.230469 171.080399 534576.5 173.095993 163998.109375 185.095993 26106.900391 197.095993 36532.140625 211.111694 33489.679688 223.111603 29117.240234 249.127304 37070.96875 267.174286 175243.234375 291.174408 50233.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013935013 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20beta-Dihydroprednisolone; 20alpha-Hydroxy prednisolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-LCGKLAOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935013 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935013 SCANS=1232 45.033298 27731.210938 57.069599 25858.509766 61.028099 23674.779297 79.053902 23644.619141 81.069603 41556.949219 89.059402 29071.720703 93.069603 43558.660156 95.085197 55111.421875 105.069603 38155.570312 107.085297 112452.75 109.100899 29397.419922 119.085297 21979.289062 121.064598 259508.765625 121.100899 37308.738281 131.085403 31022.009766 133.100998 40426.429688 135.080307 88832.890625 145.101105 40547.511719 147.080307 303925.90625 147.116699 25772.359375 159.080399 69570.882812 159.116699 28883.390625 161.095993 31633.439453 171.080399 502190.625 173.095993 167168.34375 185.095993 30078.210938 197.096207 34885.929688 199.111801 23786.759766 211.111801 35992.191406 223.111893 25905.300781 267.174713 27168.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013935014 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20beta-Dihydroprednisolone; 20alpha-Hydroxy prednisolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-LCGKLAOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935014 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935014 SCANS=1233 43.0177 17451.859375 45.033298 26986.939453 55.054001 17423.429688 57.069599 25529.380859 61.028198 23636.400391 67.054001 24506.910156 79.054001 43301.660156 81.069603 42817.730469 91.054001 60925.300781 93.069603 56465.101562 95.085297 50207.078125 105.069702 63746.539062 107.085297 87723.882812 109.100998 18296.080078 117.069702 32034.130859 119.085297 46272.308594 121.064598 302201.875 121.100998 17477.289062 128.061905 17476.650391 131.085403 34774.300781 133.100998 23694.339844 135.080307 62152.101562 143.085403 30111.869141 145.064697 23991.189453 145.101105 43140.328125 147.080307 254614.890625 155.085403 19324.919922 158.072601 35430.921875 159.080399 67020.09375 161.095993 22874.179688 171.080399 397479.40625 173.095993 111215.226562 185.095993 23955.330078 197.095993 24360.369141 209.095993 16822.470703 211.111801 23950.490234 223.111893 23497.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013935015 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20beta-Dihydroprednisolone; 20alpha-Hydroxy prednisolone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-LCGKLAOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935015 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935015 SCANS=1234 41.038399 16044.320312 43.017601 25921.410156 45.033298 22054.310547 52.917702 17339.230469 52.919498 12833.330078 55.054001 26672.660156 57.069599 14144.549805 61.028099 16602.269531 67.053902 39608.871094 77.0383 17628.539062 79.053902 71986.523438 81.069603 33983.160156 91.053902 204768.9375 93.069603 49283.660156 95.048798 72002.226562 95.085297 23255.050781 103.054001 19376.140625 105.069603 92395.1875 107.048897 18522.990234 107.085297 27778.150391 115.054001 56206.578125 117.069603 55097.160156 119.085297 71699.6875 121.064598 239883.625 128.061905 121620.679688 129.069702 41647.238281 130.077606 20014.199219 131.085297 26196.849609 132.056793 44305.738281 141.069702 40372.808594 142.077499 20218.830078 143.085403 37628.96875 144.0569 17345.160156 145.064697 44903.070312 145.100998 18543.130859 147.080307 87687.101562 153.069702 21671.839844 155.085403 21971.900391 157.064606 17119.060547 158.072601 66004.953125 159.080307 28502.419922 165.069794 17538.150391 169.064606 31734.640625 171.080399 142358.53125 173.0961 17325.220703 178.077103 19550.480469 179.085297 18445.070312 181.064697 18430.949219 195.080399 19905.150391 209.096298 14446.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013935016 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="20beta-Dihydroprednisolone; 20alpha-Hydroxy prednisolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-LCGKLAOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935016 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935016 SCANS=1235 67.053902 24887.330078 77.0383 34949.570312 79.053902 49725.121094 81.069603 28977.820312 91.053902 161952.8125 93.069603 37803.269531 95.048798 70465.992188 95.085197 29197.599609 105.069603 62899.78125 107.085297 47300.199219 115.054001 73580.25 117.069603 36945.328125 119.085297 41022.738281 121.064499 196833.5 128.061798 106996.679688 129.069702 36092.269531 131.085297 22841.410156 132.056702 23838.269531 135.0802 31300.009766 141.069702 38323.78125 143.085403 24033.810547 145.064606 33983.851562 145.100998 23359.509766 147.080307 147382.625 158.072495 34341.550781 159.080399 39571.410156 165.069794 25717.519531 171.080399 238138.40625 173.095993 63295.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013935017 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20beta-Dihydroprednisolone; 20alpha-Hydroxy prednisolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-LCGKLAOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935017 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935017 SCANS=1236 41.038502 19887.589844 41.848499 8332.709961 42.130199 7951.0 43.017601 94612.25 45.033199 10390.919922 51.0228 12436.5 52.9179 24548.609375 52.920399 8808.780273 53.0382 11999.910156 54.530899 8346.139648 55.017601 24652.519531 55.053902 86165.0 57.621399 7903.040039 61.028099 111808.570312 63.801102 11195.780273 65.038597 15527.820312 67.050499 11595.139648 67.053902 141696.734375 69.033203 35791.519531 69.069504 10344.030273 77.0383 45285.480469 79.049103 16261.219727 79.053902 282320.71875 81.065102 12999.339844 81.069504 207279.109375 81.078102 9763.75 83.048897 11433.339844 87.044197 10995.480469 91.053902 573299.1875 93.063499 16635.689453 93.069603 286804.25 95.042801 10991.950195 95.048798 150398.21875 95.085197 160709.9375 103.054001 42775.019531 105.044502 27747.419922 105.069603 396000.125 107.048897 58651.71875 107.085297 278085.71875 109.064598 67414.703125 109.101196 19749.919922 114.261497 10457.5 115.054001 141959.953125 116.061996 29436.570312 117.061203 12717.629883 117.069603 223463.53125 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211.111801 69448.773438 212.119202 26388.330078 215.085205 26585.339844 216.093994 23593.410156 217.101105 18482.939453 219.080795 35599.851562 219.116806 22460.230469 220.088593 21941.470703 221.0961 56446.679688 221.132996 13689.339844 222.103607 36118.671875 223.111694 94983.84375 224.119705 16455.609375 225.127701 19069.240234 229.100998 17965.949219 231.119202 9789.509766 232.087799 19981.130859 233.096802 38368.539062 233.132507 11118.25 234.104401 42446.03125 235.111603 37918.839844 236.121002 15684.519531 237.127502 32386.679688 246.102997 12941.400391 247.112198 32561.519531 248.119797 19129.0 249.164307 14469.669922 251.143799 39844.769531 261.127808 26780.589844 262.135803 10972.80957 263.1427 12978.759766 265.160889 14943.179688 277.496002 9606.389648 301.376007 10891.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935018 PEPMASS=359.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydro Prednisolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=WFFSJFFZKKRVOE-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935018 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935018 SCANS=1237 121.064697 114707.320312 135.080307 86785.257812 147.080307 1516306.875 171.080399 155841.109375 173.095993 820874.75 185.095901 52600.289062 187.111603 67803.570312 211.111603 47840.589844 223.111603 46145.089844 225.127197 154711.484375 226.134995 129284.0 227.142899 180478.5625 237.127396 81817.429688 239.143005 65037.851562 253.1586 227993.09375 263.143005 597570.1875 277.1586 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USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935019 SCANS=1238 81.069801 29794.599609 93.069801 45654.03125 105.069801 30706.359375 119.085503 41044.929688 121.064697 272455.46875 133.064697 38172.460938 135.080399 154774.734375 137.059692 50013.21875 145.064804 38398.929688 147.080399 1445197.5 159.080399 94609.390625 161.095993 53823.878906 163.075302 42529.371094 171.080399 223833.15625 173.095993 660779.0 185.0961 72179.359375 187.111694 66960.421875 197.0961 51255.96875 199.111801 36262.050781 203.106705 34771.808594 209.0961 30522.919922 211.111694 85677.1875 221.0961 42435.171875 223.111801 63416.671875 225.127396 163606.625 226.135101 148452.734375 227.142899 178274.203125 235.111801 41699.859375 237.127396 93294.492188 239.143005 69219.117188 248.119598 34259.058594 253.158707 127840.0625 263.143005 395541.125 277.158813 46911.898438 281.153595 166051.5625 291.138 71102.4375 323.164215 43754.800781 359.185303 31363.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013935020 PEPMASS=359.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydro Prednisolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=WFFSJFFZKKRVOE-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935020 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935020 SCANS=1239 43.017799 32758.509766 79.0541 29448.339844 81.069801 63303.121094 91.054199 45269.191406 93.069801 74342.179688 95.049103 43634.230469 95.085403 29299.039062 105.069801 64455.019531 107.049103 26931.429688 107.085503 43184.640625 109.064697 44561.488281 117.069901 38820.441406 119.085503 94363.789062 121.064796 412227.6875 131.085495 33089.75 133.064804 44645.191406 135.080399 167013.765625 137.059692 46547.339844 143.085602 29240.339844 145.064896 86121.140625 145.101196 68858.507812 147.080399 1521189.375 155.085602 47468.601562 158.072693 57040.328125 159.080505 148578.90625 161.0961 66225.773438 163.075394 33686.828125 171.080505 283514.28125 173.0961 586048.3125 185.0961 83413.578125 187.111694 45417.28125 197.096207 77603.710938 199.111801 39850.050781 207.117004 26286.630859 209.096207 46357.96875 210.104004 28247.929688 211.111801 131253.015625 221.0961 66373.507812 222.104004 25691.199219 223.111893 66261.617188 225.127502 131769.625 226.135193 123887.132812 227.143097 101739.648438 234.104004 32745.230469 235.112 53171.171875 237.127594 75681.007812 239.143097 43594.980469 248.119797 94985.007812 249.127396 25732.289062 253.158798 43911.949219 263.143188 175941.5 281.153809 34638.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013935021 PEPMASS=359.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydro Prednisolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=WFFSJFFZKKRVOE-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935021 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935021 SCANS=1240 43.017799 48401.351562 55.017799 28536.919922 67.0541 29279.589844 69.033401 23968.439453 79.0541 57106.929688 81.069801 86669.75 91.0541 136645.0625 93.069801 92331.21875 95.049103 67857.25 95.085403 30260.330078 103.0541 18837.560547 105.069801 111842.476562 107.049103 44036.679688 107.085503 51184.679688 109.064697 47091.429688 115.054199 31560.470703 117.069901 82849.671875 119.085503 208798.0 121.064697 453423.21875 128.062103 34160.039062 129.069901 57573.789062 131.085495 50991.398438 132.0569 60856.121094 133.064804 38054.0 135.080399 110560.867188 137.059692 23452.910156 141.069901 25534.830078 143.085602 55150.941406 145.064804 137788.078125 145.101196 106491.671875 146.072601 18869.880859 147.080399 1330171.0 155.085495 84158.742188 158.072693 156092.65625 159.080505 157335.109375 161.0961 58572.46875 163.0755 20186.669922 167.085495 20010.800781 170.072601 18907.0 171.080505 282204.96875 173.0961 367643.5625 179.085602 32267.580078 181.101303 19625.699219 183.080399 27240.570312 184.088303 19243.220703 185.0961 70775.070312 187.111694 19215.789062 192.093307 30293.359375 193.101196 45971.441406 195.080505 39649.359375 196.088196 39976.789062 197.0961 81509.8125 198.103897 20362.150391 199.111801 27652.949219 205.101303 20582.919922 207.116898 37134.121094 208.088303 42057.011719 209.0961 50165.730469 210.103897 47333.328125 211.111801 141415.34375 215.086594 17969.939453 221.096207 64582.261719 222.103806 37668.660156 223.111801 47181.171875 225.127594 62293.71875 226.135193 55145.558594 227.143005 30046.550781 230.108902 26267.570312 233.096207 57002.199219 234.103897 34131.351562 235.111893 39332.570312 237.127502 37605.300781 247.112503 24817.679688 248.119705 91547.90625 249.127197 18715.599609 263.143097 45234.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013935022 PEPMASS=359.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydro Prednisolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=WFFSJFFZKKRVOE-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935022 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935022 SCANS=1241 43.0177 89354.429688 55.0177 62403.550781 67.0541 71116.921875 69.033302 44350.921875 77.038399 43887.070312 79.054001 142279.421875 81.069702 134596.984375 91.0541 488446.90625 93.069702 149844.234375 95.049004 171495.6875 103.0541 60725.238281 105.069702 245768.65625 107.049004 115316.53125 107.085403 60927.75 109.064598 64335.96875 115.0541 127926.007812 117.069801 216868.765625 119.085403 509327.9375 121.064697 658451.0625 128.061905 160221.0 129.069794 162280.78125 130.077606 68174.921875 131.049103 39869.851562 131.085403 87275.617188 132.056793 242551.875 133.064606 44081.800781 135.080307 92606.046875 141.069794 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223.111694 44879.410156 233.0961 129662.867188 247.111801 48564.949219 248.119507 69068.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013935023 PEPMASS=359.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydro Prednisolone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=WFFSJFFZKKRVOE-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935023 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935023 SCANS=1242 43.0177 96598.117188 55.0177 74288.273438 67.0541 82500.4375 69.033302 41035.890625 77.038399 89979.070312 79.0541 182975.40625 81.069702 113725.679688 91.0541 798297.375 93.069702 134062.734375 95.049004 274323.6875 103.0541 106115.5625 105.044601 44458.339844 105.069801 274786.78125 107.049004 166909.265625 109.064697 46342.898438 115.0541 248398.09375 116.061996 45275.148438 117.069801 274999.53125 119.085403 503631.84375 121.064697 497208.4375 128.061996 308474.34375 129.069794 225017.953125 130.077606 105022.617188 131.049103 81106.71875 131.085403 66389.890625 132.0569 379824.59375 135.080399 40513.039062 141.069794 141916.046875 142.077606 66552.34375 143.085495 96491.273438 144.0569 83629.046875 145.064804 280119.15625 145.101105 70257.921875 146.072495 50014.660156 147.080399 712772.6875 152.061996 49291.289062 153.069794 94434.40625 154.077606 40957.449219 155.085495 122820.976562 157.064697 76355.820312 158.072601 368575.59375 159.080307 110213.46875 165.069794 123324.039062 166.077606 43954.070312 167.085403 58540.941406 169.064697 58130.828125 170.072495 40744.230469 171.080399 219924.484375 173.095993 79979.757812 178.077606 157706.0 179.085403 120929.476562 181.064697 102341.710938 182.072495 57858.871094 183.080307 56845.589844 190.077698 47862.390625 191.085403 90855.78125 192.093201 89102.210938 193.101105 78104.171875 195.080399 132092.953125 196.088104 96541.460938 197.095993 59733.441406 202.077698 43729.921875 203.085495 44475.878906 205.101105 55227.550781 207.080399 44228.261719 208.088196 59628.601562 209.0961 63908.320312 211.111694 80778.007812 215.085495 106325.007812 218.072601 44875.449219 219.080399 54095.0 221.0961 48709.929688 229.101196 44658.289062 233.0961 101022.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013935024 PEPMASS=359.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="6-Dehydro Prednisolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@H](O)[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=WFFSJFFZKKRVOE-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935024 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935024 SCANS=1243 65.038498 63579.980469 77.038498 150996.25 79.0541 140751.375 81.069801 89851.742188 91.0541 634737.875 93.069801 112136.296875 95.049103 287248.0 103.0541 117615.867188 105.069801 187506.15625 107.049103 128268.898438 115.054199 338243.46875 117.069901 183709.109375 119.085503 299983.5 121.064796 479601.03125 128.061996 326071.28125 129.069901 191653.875 130.077698 58275.878906 131.049103 162142.046875 131.085495 55915.21875 132.057007 227206.9375 135.080505 100084.289062 141.069901 129420.039062 143.085602 67844.289062 145.064896 236934.78125 145.101196 87277.28125 147.080399 1210247.125 152.062103 103568.179688 153.069901 98321.960938 155.085495 105920.421875 157.064804 88612.789062 158.072693 235794.921875 159.080505 150013.0625 165.069901 171249.21875 171.080505 301586.8125 173.0961 356025.03125 178.077698 172894.203125 179.085495 97403.148438 181.064804 113548.796875 185.096207 73088.796875 189.069901 93171.140625 190.077698 60542.628906 191.085495 86161.882812 192.093307 61633.148438 193.101196 67386.0 195.080505 106988.5 196.088196 69003.140625 197.096207 95097.6875 202.077805 72534.453125 208.088303 63956.0 209.096207 76667.828125 211.111801 167708.90625 215.085602 106884.9375 221.096207 92315.429688 223.111801 65550.523438 225.127396 89941.296875 226.135193 81337.3125 233.096207 105767.359375 237.127502 55819.421875 248.119705 127831.882812 263.143188 117259.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013935025 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Normethandrolone; Methylestrenolone; Normethandrone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1 INCHIAUX=ZXSWTMLNIIZPET-ZOFHRBRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935025 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935025 SCANS=1244 45.033298 24104.339844 52.917599 10416.669922 52.918701 10983.709961 52.9198 6019.240234 57.069599 77694.828125 59.048901 24536.859375 69.069702 10264.280273 71.049004 3229.360107 71.085297 64216.75 81.069702 20428.220703 83.049004 32035.560547 83.085403 1940.469971 85.064697 24925.150391 85.100899 49153.648438 87.0802 7666.660156 89.059502 1154.209961 90.976303 44766.558594 93.069801 12001.410156 95.085403 62561.019531 97.101097 3784.5 99.080299 12343.110352 99.1166 1603.839966 103.038696 3026.969971 103.075104 12463.129883 105.069901 12505.860352 107.049004 57787.910156 107.085403 46813.761719 109.064697 148161.421875 109.101097 65154.550781 111.080597 2739.070068 111.1166 1283.130005 117.07 5425.040039 119.085503 32958.609375 121.064903 2784.909912 121.101097 46600.199219 123.080399 16705.419922 123.116798 18243.369141 125.096001 4116.580078 129.070099 1260.420044 131.085495 17884.160156 133.065002 2925.929932 133.101105 19922.669922 135.080399 29454.320312 135.116806 45058.300781 137.096207 4680.299805 143.085495 13327.669922 145.101105 47232.449219 147.080597 15788.589844 147.116699 14928.679688 149.095993 51668.839844 149.132507 50131.238281 151.111893 7085.709961 151.148102 2869.120117 154.675797 1826.819946 155.085495 5196.790039 157.101105 46469.878906 159.116806 131008.609375 161.095993 39352.828125 161.132401 94521.851562 163.111694 107080.640625 163.148102 90536.570312 165.707703 1286.23999 169.101196 9592.75 171.116806 35950.25 173.132507 27810.259766 175.111603 30255.429688 175.148102 25257.080078 177.127502 19651.650391 183.116806 20312.529297 185.132507 29890.150391 187.112106 3166.929932 187.1483 4129.080078 189.127396 19840.800781 189.163696 28586.119141 191.144394 1552.550049 197.132507 143231.421875 199.148102 14667.94043 201.127701 21897.830078 201.163696 85577.4375 203.142899 7293.339844 211.147995 51415.421875 212.094406 1899.140015 213.163803 295922.625 213.187195 1575.459961 215.143097 105818.546875 217.158096 1397.25 219.174301 16296.389648 220.934494 10058.610352 225.163696 16238.5 227.179703 10590.929688 227.200607 5740.549805 229.1586 20229.050781 229.195297 8927.360352 231.174393 322137.875 231.201004 1439.27002 243.211304 3016.159912 253.165802 3594.870117 253.195206 438056.4375 258.115509 1678.150024 271.178101 1624.199951 271.205688 1089777.375 272.209808 3222.97998 288.003998 2043.530029 288.126007 1930.25 289.133209 13418.610352 289.167603 30779.720703 289.216309 3721805.0 290.219513 22162.480469 290.434204 3276.850098 END IONS BEGIN IONS TITLE=CCMSLIB00013935026 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Normethandrolone; Methylestrenolone; Normethandrone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1 INCHIAUX=ZXSWTMLNIIZPET-ZOFHRBRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935026 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935026 SCANS=1245 41.038502 13363.400391 43.017799 8858.639648 43.0541 16062.299805 45.033298 26640.410156 55.054199 9056.120117 57.069599 91145.757812 59.048901 22464.619141 67.0541 17623.560547 69.069801 21152.560547 71.049004 21304.259766 71.085297 55822.519531 79.054199 24107.310547 81.069801 70352.632812 83.049004 134136.125 83.085403 12094.080078 85.064697 23610.439453 85.100899 30086.990234 90.976303 35419.101562 91.054298 19228.439453 93.069801 63415.28125 95.085503 177316.25 97.064697 13740.780273 99.080399 15982.709961 105.069901 64701.308594 107.049103 126987.273438 107.085503 145250.328125 109.064796 499959.21875 109.101097 143060.375 111.080399 11207.129883 117.069901 22912.570312 119.085503 130957.179688 121.064796 17343.460938 121.101196 158021.359375 123.080399 48521.421875 123.116798 45736.648438 125.0961 14349.650391 129.070007 13334.110352 131.085602 55117.660156 133.064804 15739.299805 133.101196 73411.421875 135.080505 103912.242188 135.116806 95589.421875 137.096207 15218.139648 141.070007 8203.089844 143.085602 41798.53125 145.101196 123012.148438 147.080505 34474.398438 147.116898 44454.789062 149.096207 104737.28125 149.132507 104964.3125 151.111801 9043.530273 155.085602 22548.470703 157.101303 101645.09375 159.080704 8497.400391 159.116898 175549.171875 161.096207 95729.203125 161.132507 195096.140625 163.111801 175494.84375 163.148102 104572.3125 169.101196 24617.599609 171.116898 84801.148438 173.132599 73794.453125 175.111801 61267.789062 175.148193 42660.898438 177.127502 29175.820312 183.116898 37432.910156 185.132599 53878.300781 187.111694 14358.719727 187.148193 19777.720703 189.127502 22211.429688 189.163803 32734.599609 197.132599 155429.828125 199.1483 19001.380859 201.127701 34243.148438 201.163803 116135.320312 203.143097 11325.410156 211.148193 67100.109375 213.163895 332925.0625 215.143204 84054.90625 219.174606 9483.110352 225.164001 17208.390625 227.179596 12947.929688 229.158798 22178.900391 229.195206 11158.669922 231.1745 317374.46875 253.195297 222116.046875 271.205902 344959.71875 289.167114 20801.810547 289.216492 247558.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935027 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Normethandrolone; Methylestrenolone; Normethandrone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1 INCHIAUX=ZXSWTMLNIIZPET-ZOFHRBRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935027 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935027 SCANS=1246 41.038502 24093.199219 43.017799 26760.640625 43.0541 23960.839844 45.033298 23122.990234 52.917599 12015.469727 52.9189 8955.070312 52.9198 5126.379883 55.017799 6908.379883 55.054199 30049.150391 57.069599 87198.3125 59.048901 16475.419922 67.0541 64129.800781 69.069801 38233.351562 71.049004 30089.640625 71.085297 33961.519531 77.038696 5575.52002 79.0541 95747.609375 81.069801 166676.4375 83.049004 255680.140625 83.085403 15257.410156 85.064697 14879.839844 85.100899 8989.19043 90.976402 10063.169922 91.054199 80955.296875 93.069801 189618.203125 95.049103 13555.389648 95.085403 261344.265625 97.064697 22889.929688 97.101097 7049.009766 99.080399 8315.709961 105.069801 166440.125 107.049103 170301.515625 107.085503 258889.203125 109.064697 798909.25 109.101097 184589.9375 111.080399 14300.400391 117.069901 56652.320312 119.085503 241043.515625 121.064796 23732.0 121.101097 242258.546875 123.080399 73216.546875 123.116798 44969.53125 125.0961 24578.310547 129.069901 35187.898438 131.085495 99072.0 133.064804 24062.880859 133.101196 118277.34375 135.080399 168881.78125 135.116806 87105.898438 137.0961 14170.620117 141.069901 14721.879883 142.077698 5576.359863 143.085602 73417.1875 145.101196 158817.1875 147.080505 35681.21875 147.116806 50514.210938 149.0961 100726.148438 149.132507 67723.828125 155.085495 38040.429688 157.101196 118708.671875 159.080597 10902.330078 159.116898 134170.515625 161.0961 111389.953125 161.132507 177548.15625 163.111694 107399.992188 163.148102 39439.328125 169.101196 33580.28125 171.116806 99868.132812 173.132507 84678.710938 175.111694 58049.519531 175.148102 26893.029297 177.127396 14323.700195 183.116898 32700.470703 185.132507 44663.671875 187.111694 11174.820312 187.148193 21245.580078 188.119598 9207.110352 189.127396 13260.69043 189.163803 13025.629883 197.132507 80443.867188 199.148193 11950.070312 201.127594 25935.599609 201.163803 62166.71875 203.143097 5288.140137 211.148102 39998.179688 213.163895 158366.484375 215.143097 29864.429688 225.163803 8618.530273 227.179504 7191.200195 229.1586 8502.120117 231.1745 105197.203125 238.171707 5055.799805 253.195206 44013.621094 271.205811 46708.808594 289.216187 9133.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013935028 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Normethandrolone; Methylestrenolone; Normethandrone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1 INCHIAUX=ZXSWTMLNIIZPET-ZOFHRBRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935028 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935028 SCANS=1247 41.038399 35652.328125 43.0177 47766.308594 43.0541 28297.099609 45.033298 19873.740234 52.917801 12709.639648 52.9193 11936.360352 53.038502 6644.819824 55.0177 17101.919922 55.054001 67484.523438 57.069599 71006.023438 59.048901 10527.950195 65.038399 6736.680176 67.054001 141091.40625 69.033302 4453.689941 69.069702 46774.339844 71.048897 27622.410156 71.085297 13584.969727 77.038399 17372.310547 79.054001 237624.828125 81.033401 3821.51001 81.069702 280219.25 83.048897 311291.40625 83.085297 11501.490234 85.064598 6677.870117 91.0541 213351.734375 93.069702 308943.65625 95.049004 35887.558594 95.085403 256985.0 97.064598 22916.990234 103.0541 6852.310059 105.069801 268430.3125 107.049004 173019.609375 107.085403 260824.171875 109.064697 781001.5625 109.100998 140319.0625 111.080299 11595.889648 115.054199 11171.049805 117.069801 103522.507812 119.085503 265414.28125 121.064697 21204.130859 121.101097 182218.140625 123.080299 63060.949219 123.116699 21453.070312 125.096001 20803.880859 128.061996 17618.169922 129.069794 63171.0 130.077698 11298.660156 131.085495 121044.203125 133.064804 28214.890625 133.101105 106332.289062 135.080399 142523.953125 135.116806 42180.871094 137.0961 8038.509766 141.069901 22292.810547 142.077805 22350.099609 143.085495 84409.453125 144.093307 11958.580078 145.065002 4849.379883 145.101196 131130.3125 146.072693 3701.419922 147.080505 26338.289062 147.116806 31570.869141 148.088303 4859.419922 149.0961 59967.109375 149.132507 21453.849609 155.085602 40204.941406 156.093399 13402.259766 157.101196 84362.632812 158.1091 5513.660156 159.080505 10025.75 159.116898 74682.539062 161.096207 75888.007812 161.132507 78369.828125 162.103897 6081.580078 163.111801 35595.761719 163.147995 7227.700195 167.085495 4165.259766 168.093307 5594.959961 169.101196 29560.330078 170.1091 3782.800049 171.116898 64141.949219 173.132599 42890.488281 175.111801 30165.400391 175.148193 7209.290039 181.0793 5790.609863 182.1091 6940.069824 183.100296 4736.689941 183.117004 19609.300781 184.124603 4733.040039 185.132507 21025.189453 187.111694 5880.279785 187.148193 10293.419922 188.119705 10857.019531 189.127701 4721.959961 196.121796 4605.399902 197.132599 25105.160156 198.140503 4911.850098 199.1483 3935.73999 201.127594 13239.69043 201.163895 13395.669922 202.135101 4533.879883 211.1483 12422.480469 213.164001 32592.699219 215.143402 6322.720215 231.174805 12898.419922 245.1073 5131.52002 253.195602 3631.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013935029 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Normethandrolone; Methylestrenolone; Normethandrone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1 INCHIAUX=ZXSWTMLNIIZPET-ZOFHRBRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935029 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935029 SCANS=1248 41.038399 47457.160156 43.0177 66776.882812 43.054001 28010.619141 45.033298 16556.710938 51.0229 4020.370117 52.9179 16680.269531 52.919498 9659.049805 53.038399 17146.980469 55.017601 28551.880859 55.054001 114003.28125 57.069599 49430.988281 59.048901 6874.899902 65.038399 18860.460938 67.054001 209776.515625 69.033203 7265.97998 69.069603 41816.160156 71.048897 21477.699219 77.0383 48180.058594 79.054001 402469.5 81.033203 6758.819824 81.069603 355565.53125 83.048897 310505.5 83.085297 6297.149902 91.054001 399576.9375 93.069702 323667.625 94.0411 6251.629883 95.048897 84254.953125 95.085297 196478.234375 97.064598 16840.710938 103.054001 20383.460938 104.061699 4195.700195 105.044502 10223.19043 105.069702 328071.125 107.049004 159990.53125 107.085297 180037.34375 109.064598 572457.0625 109.100998 70794.859375 111.0802 8445.780273 115.0541 29720.349609 116.061897 10333.110352 117.069702 131149.75 119.085403 211175.875 121.064598 17015.910156 121.100998 80505.132812 123.080299 39970.910156 123.116699 6214.620117 125.095901 9341.25 128.061905 44055.738281 129.069702 81069.609375 130.077606 23304.669922 131.085403 110286.03125 133.064606 25626.050781 133.100998 62297.058594 135.080307 81139.109375 135.116699 12414.240234 141.069794 29166.960938 142.077606 39745.050781 143.085403 72065.96875 144.093201 16723.509766 145.064804 8961.339844 145.101105 74182.671875 146.072601 6220.589844 147.080307 17853.570312 147.116806 11373.320312 148.088196 4512.009766 149.095993 26293.179688 149.132507 4272.970215 153.069794 6400.839844 154.077698 7878.109863 155.085495 36081.769531 156.093307 17412.660156 157.101105 41939.800781 158.108902 5450.810059 159.080399 8149.540039 159.116806 31732.150391 161.095993 34698.589844 161.132401 20456.470703 163.111603 9162.459961 167.084 10286.879883 168.093399 6264.370117 169.101105 21341.529297 171.116806 24370.050781 173.132507 12285.200195 175.111603 9608.259766 181.080002 6520.319824 181.101196 4839.919922 182.105896 6705.220215 183.116898 10335.070312 185.132599 6865.149902 187.111694 4821.370117 188.119507 5674.339844 197.132599 6200.180176 201.127502 5240.100098 245.107407 5225.799805 END IONS BEGIN IONS TITLE=CCMSLIB00013935030 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Normethandrolone; Methylestrenolone; Normethandrone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1 INCHIAUX=ZXSWTMLNIIZPET-ZOFHRBRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935030 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935030 SCANS=1249 41.038399 59487.558594 43.0177 84651.078125 43.054001 23689.710938 45.033298 14314.709961 51.0228 8470.299805 52.9179 16242.280273 52.919498 10692.419922 53.038399 34028.769531 55.017601 36402.128906 55.054001 159422.28125 57.033298 3735.330078 57.069599 28915.259766 59.048901 3707.189941 65.038399 40643.550781 66.046204 4379.560059 67.054001 236026.171875 69.033302 9015.709961 69.069603 29502.619141 71.048897 14730.429688 77.0383 102556.773438 78.046204 3284.26001 79.054001 526651.25 80.061798 4311.850098 81.033302 9274.530273 81.069603 346096.3125 83.048897 267067.84375 83.085297 2942.139893 91.054001 558261.8125 92.061897 5140.180176 93.069702 242488.984375 94.0411 11106.19043 95.048897 165417.0625 95.085297 119602.492188 97.064598 9717.769531 103.054001 40583.828125 104.061699 9119.030273 105.044502 22392.140625 105.069702 312024.25 106.077599 3521.23999 107.049004 137507.234375 107.085403 92970.40625 109.064598 344547.71875 109.100998 26288.470703 111.080299 4232.910156 115.054001 61920.890625 116.061897 21461.800781 117.069702 129084.476562 118.077499 4158.180176 119.059998 3964.01001 119.085403 133183.625 121.064598 11656.740234 121.100998 27099.140625 123.080299 18984.759766 125.095802 3182.080078 128.061905 77540.1875 129.069794 90240.460938 130.077606 27634.779297 131.049103 2967.560059 131.085403 72386.65625 132.056793 5556.029785 133.064606 19299.160156 133.101105 27420.179688 134.072495 3127.610107 135.080307 36142.441406 135.116806 2626.699951 141.069702 42222.890625 142.077606 41897.980469 143.085495 44713.078125 144.093201 11682.629883 145.064804 14579.330078 145.101105 31745.050781 146.072693 5196.470215 147.080399 10993.25 147.116592 3271.659912 148.088196 3150.77002 149.095901 8379.099609 153.069794 11760.349609 154.077606 9900.389648 155.060806 3752.800049 155.085495 27019.960938 156.093307 14201.429688 157.101105 17371.099609 158.108902 3010.679932 159.080399 5545.75 159.116898 9294.790039 161.0961 13190.009766 161.132401 3580.350098 167.083405 12421.129883 168.070099 8308.009766 168.093307 4854.77002 169.101105 12043.259766 171.116699 7391.419922 181.080704 6122.390137 181.101303 4985.529785 183.116806 4753.330078 187.111694 3537.389893 END IONS BEGIN IONS TITLE=CCMSLIB00013935031 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Normethandrolone; Methylestrenolone; Normethandrone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C INCHI=InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1 INCHIAUX=ZXSWTMLNIIZPET-ZOFHRBRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935031 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935031 SCANS=1250 50.014999 3532.600098 51.0228 29109.169922 53.038399 35955.628906 55.017601 25213.900391 55.054001 97639.117188 57.033298 3387.01001 57.069599 31449.740234 59.048901 4802.089844 65.038399 74571.0625 66.046204 7176.339844 67.054001 146761.0625 69.033302 5294.77002 69.069603 23877.240234 71.048897 14512.870117 71.085297 5014.870117 77.0383 148351.46875 78.046204 9014.669922 79.054001 332441.0625 80.061897 3260.810059 81.033302 6724.049805 81.069603 215009.125 83.048897 207351.796875 83.085297 5650.0 91.054001 402689.96875 92.062103 3288.899902 93.069702 191070.625 94.0411 10662.599609 95.048897 179752.296875 95.085297 134542.171875 97.064598 10308.280273 103.054001 32929.070312 104.061897 7219.589844 105.044502 26739.150391 105.069702 214639.625 107.049004 118895.078125 107.085403 128325.0 109.064598 405451.3125 109.100998 64619.230469 111.080299 6378.660156 115.0541 74439.367188 116.061897 14585.129883 117.069702 85777.21875 119.085403 141079.046875 121.064697 11877.740234 121.100998 79848.726562 123.080299 30962.800781 123.116699 10280.719727 125.095901 8368.889648 127.054001 3584.320068 128.061905 68801.25 129.069794 63462.019531 130.077606 13968.450195 131.049103 3279.540039 131.085403 70324.46875 133.064697 18382.699219 133.101105 49511.109375 135.080307 67086.1875 135.116699 19368.369141 137.095993 3765.219971 141.069794 37108.261719 142.077606 23211.960938 143.085495 47991.601562 144.093201 8656.910156 145.064697 12561.620117 145.101105 60911.53125 147.080307 14568.959961 147.116806 14353.389648 147.668198 29207.189453 147.677902 22284.449219 147.700394 42411.320312 147.711594 12612.169922 149.095993 28910.330078 149.132401 11294.530273 152.061905 4233.029785 153.069702 9361.030273 154.077698 6065.189941 155.060699 4053.26001 155.085495 25598.349609 156.093399 9494.320312 157.101105 41534.789062 159.080505 6249.459961 159.116806 37978.628906 161.095993 36340.578125 161.132401 39016.578125 163.111694 18435.189453 163.147995 3728.560059 165.069702 4064.290039 167.085495 6442.149902 168.070602 3737.600098 168.093307 3413.100098 169.101196 16698.599609 171.116806 32473.810547 173.132507 22295.349609 175.111694 15164.910156 175.148193 4148.290039 181.080597 4221.040039 182.1091 3708.459961 183.116806 11386.44043 185.132507 11219.400391 187.111694 4303.959961 187.1483 5837.580078 188.119598 5372.529785 197.132599 15563.740234 201.127396 7875.180176 201.163803 8332.839844 211.148193 7508.209961 213.164001 24654.689453 215.143204 4887.450195 231.174606 11057.019531 253.195297 3977.590088 271.205811 3426.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013935032 PEPMASS=273.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Androst-16-en-3-one_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC=C2 INCHI=InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=HFVMLYAGWXSTQI-QYXZOKGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935032 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935032 SCANS=1251 43.0177 18201.25 52.917999 10287.209961 55.054001 49581.300781 57.069698 14635.679688 67.053902 24870.099609 69.069603 69153.007812 79.054001 48156.300781 81.069603 74073.429688 83.048897 16845.039062 91.054001 26629.960938 93.069603 129730.648438 95.085297 57764.179688 97.064499 18424.279297 97.100899 22829.439453 105.069702 43917.960938 106.064903 45508.960938 107.085297 45488.230469 109.100998 10115.009766 119.085297 34699.859375 121.100998 63617.820312 131.085403 24571.070312 133.100998 29461.089844 135.116699 9218.69043 139.111603 17159.529297 145.100998 22152.599609 147.116699 16743.560547 159.116898 23262.640625 161.132401 12834.0 167.0728 129821.929688 169.088501 19447.179688 173.132401 11264.709961 180.080704 192371.6875 274.146515 11821.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013935033 PEPMASS=273.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Androst-16-en-3-one_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC=C2 INCHI=InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=HFVMLYAGWXSTQI-QYXZOKGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935033 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935033 SCANS=1252 43.0177 20017.349609 55.054001 77678.726562 57.069698 14160.25 67.054001 33544.238281 69.069603 61750.128906 79.053902 71424.671875 81.069603 66292.320312 91.054001 58388.859375 93.069603 118545.882812 95.048897 24122.130859 95.085297 49020.390625 97.064499 13919.219727 105.069603 60436.601562 106.064903 34828.019531 107.085297 32397.240234 119.085403 38041.488281 121.100998 22512.380859 131.085297 21847.439453 133.100906 18719.25 167.0728 132007.34375 169.088501 16710.800781 180.080704 196479.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013935034 PEPMASS=273.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Androst-16-en-3-one_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC=C2 INCHI=InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=HFVMLYAGWXSTQI-QYXZOKGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935034 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935034 SCANS=1253 41.038399 20751.769531 43.0177 21804.730469 52.9174 10169.429688 55.054001 86428.132812 67.053902 40119.300781 69.069603 43673.011719 77.0383 10316.410156 79.053902 80370.671875 81.069603 49187.0 91.054001 90292.617188 93.069603 79681.03125 95.048897 51513.761719 95.085297 28744.519531 97.064499 8641.599609 105.069603 62615.300781 106.064903 18173.880859 107.085297 12566.589844 117.069702 11514.25 119.085297 23482.259766 129.069702 14305.429688 131.085297 16230.660156 154.065002 17312.939453 166.065002 22597.869141 167.0728 113331.21875 168.080307 19495.410156 180.080704 196368.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013935035 PEPMASS=273.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Androst-16-en-3-one_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC=C2 INCHI=InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=HFVMLYAGWXSTQI-QYXZOKGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935035 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935035 SCANS=1254 41.038399 27206.400391 43.017601 19435.589844 52.9179 6585.319824 52.9189 13302.820312 55.054001 82279.289062 65.038399 8882.709961 67.054001 39547.050781 69.069603 23160.869141 77.0383 19843.130859 79.054001 72493.828125 81.069603 32746.660156 91.054001 101708.242188 93.069603 45246.921875 95.048897 77254.4375 95.085297 12640.540039 105.044601 13308.719727 105.069702 49667.238281 106.064903 8677.740234 115.054199 11032.019531 117.069603 11699.160156 119.085197 10494.69043 128.061798 12438.780273 129.069702 17955.400391 131.085403 7686.339844 139.054199 8245.889648 154.065002 17784.570312 166.065094 39883.371094 167.072906 78416.5 168.080399 13680.830078 179.072998 7476.419922 180.080704 171426.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935036 PEPMASS=273.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5alpha-Androst-16-en-3-one_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC=C2 INCHI=InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=HFVMLYAGWXSTQI-QYXZOKGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935036 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935036 SCANS=1255 51.0228 11462.519531 55.054001 52100.878906 65.038399 12439.450195 67.054001 22433.429688 69.069603 26622.0 77.0383 21098.550781 79.054001 50664.011719 81.069603 29657.869141 83.048798 5793.470215 91.054001 67669.28125 93.069603 49763.828125 95.048897 58616.871094 95.085297 18633.080078 97.064697 5080.169922 105.044502 8297.370117 105.069702 34009.730469 106.065002 11881.620117 107.085297 10417.990234 115.054001 17371.429688 117.069702 6314.509766 119.085403 13157.730469 121.100998 6584.169922 128.061905 12741.370117 129.069794 6295.160156 131.085403 7685.419922 133.100906 6753.540039 139.054092 11971.259766 140.0495 9362.650391 143.085205 4407.919922 147.664093 9069.669922 147.670898 18969.470703 147.679504 14928.360352 147.695496 19179.470703 147.703796 24619.349609 147.712997 9433.5 152.061996 17753.089844 154.064896 11809.759766 166.065094 23173.320312 167.0728 75263.5625 168.080307 5439.759766 179.073105 8845.650391 180.080704 138250.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013935037 PEPMASS=273.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Androst-16-en-3-one_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC=C2 INCHI=InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=HFVMLYAGWXSTQI-QYXZOKGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935037 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935037 SCANS=1256 47.629299 8456.950195 52.501999 9880.990234 52.918301 23091.990234 59.332001 8484.700195 61.2085 8506.549805 67.7659 8316.25 74.990097 9473.509766 78.386902 10171.740234 81.069397 63939.019531 93.064499 8400.150391 93.069504 120071.882812 95.085098 37370.851562 99.080002 44250.210938 105.069603 30974.099609 107.085197 72465.710938 108.045403 9452.469727 109.1008 23582.720703 111.043701 20765.369141 119.084999 26784.550781 121.1008 44978.089844 123.116096 13989.580078 125.096199 10866.089844 129.054504 9643.290039 131.085098 25492.060547 133.100693 49913.800781 135.116501 43493.339844 143.070099 23633.320312 145.100693 55341.441406 147.116394 66498.398438 149.131699 27199.599609 159.116501 116210.820312 161.080307 24631.25 161.132095 126361.117188 164.005798 8495.480469 167.073502 17433.970703 171.116592 13616.429688 173.132202 68255.09375 175.147797 57157.191406 180.080307 47007.960938 181.088303 72724.070312 185.132095 24911.25 187.1474 25860.970703 189.162201 9933.429688 199.147903 61296.671875 203.180496 14356.519531 206.436203 8866.599609 213.164001 27772.980469 215.178894 85060.898438 227.179596 18247.589844 255.210693 338514.46875 258.113312 29350.410156 273.137085 111738.703125 273.168091 31682.779297 273.221191 295230.15625 273.254303 18931.910156 274.146515 34797.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013935038 PEPMASS=273.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5alpha-Androst-16-en-3-one_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC=C2 INCHI=InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 INCHIAUX=HFVMLYAGWXSTQI-QYXZOKGRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935038 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935038 SCANS=1257 40.635899 8074.819824 40.790401 7252.319824 42.804199 11741.049805 43.017799 11637.820312 46.227501 8580.549805 46.323601 8745.80957 47.5275 8536.410156 55.054001 20321.380859 56.4445 9693.900391 56.8951 8003.52002 67.053902 21047.699219 69.069603 18679.210938 71.049004 25354.269531 79.053902 29992.759766 79.558197 9987.629883 81.069603 151307.609375 81.959396 9666.929688 83.085602 11747.009766 83.634499 8913.450195 91.053802 23946.140625 93.069603 285524.90625 95.085197 98131.1875 99.0802 37973.78125 105.069702 107434.882812 106.064697 38977.230469 107.085403 133352.828125 109.1008 52018.730469 111.0438 35495.769531 115.0755 17888.849609 117.069199 11939.110352 119.085403 93650.15625 121.100998 92030.226562 123.117203 13232.299805 131.085205 59806.800781 133.100998 130652.546875 134.416595 10775.230469 135.116699 63800.390625 143.070602 10290.19043 143.085907 18564.009766 145.101196 95617.90625 147.116592 108897.046875 149.132202 37726.921875 157.101105 16233.629883 159.116898 152355.53125 161.132599 133924.25 166.8647 9818.070312 167.072906 93200.703125 171.116592 29139.5 173.132401 104654.09375 175.148193 77081.671875 180.080902 119936.421875 181.088898 31245.25 185.132095 34532.75 187.147995 26709.570312 199.148193 69395.796875 203.178604 11955.709961 213.163696 27764.990234 215.179306 78723.4375 227.180405 19350.5 255.210907 81828.953125 258.112701 29103.949219 273.137085 15851.620117 273.167297 13073.660156 273.220215 17174.349609 274.147797 31870.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013935039 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydroepitestosterone; 5beta-Androstan-17alpha-ol-3-one_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1 INCHIAUX=NVKAWKQGWWIWPM-BNFYIPGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935039 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935039 SCANS=1258 109.100899 60646.480469 121.100899 46377.191406 135.116592 62037.191406 145.100906 78156.492188 147.116592 102793.210938 159.116592 69045.367188 161.132202 55114.011719 185.132095 42122.050781 199.147903 48521.949219 201.163498 154248.875 249.184998 37817.378906 255.210495 830997.625 273.2211 215654.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013935040 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydroepitestosterone; 5beta-Androstan-17alpha-ol-3-one_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1 INCHIAUX=NVKAWKQGWWIWPM-BNFYIPGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935040 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935040 SCANS=1259 81.069702 66787.171875 93.069702 52522.621094 95.085297 71151.929688 105.069702 52250.609375 107.085403 100014.9375 109.100998 93058.15625 119.085403 55813.0 121.100998 90241.679688 123.116699 23982.060547 131.085403 35855.390625 133.101105 67183.953125 135.116699 93817.851562 145.101105 155516.359375 147.116699 202679.65625 149.132401 24269.050781 159.116699 134207.8125 161.132294 101405.921875 173.132401 76931.148438 175.147995 24255.429688 185.132202 67785.796875 199.147995 90770.757812 201.163605 186785.234375 213.163696 29173.669922 249.185196 67271.210938 255.210602 346050.03125 273.2211 31060.560547 END IONS BEGIN IONS TITLE=CCMSLIB00013935041 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydroepitestosterone; 5beta-Androstan-17alpha-ol-3-one_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1 INCHIAUX=NVKAWKQGWWIWPM-BNFYIPGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935041 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935041 SCANS=1260 55.0541 17669.199219 67.054001 53123.410156 69.069603 20776.050781 79.054001 51114.550781 81.069603 112872.03125 91.054001 54436.339844 93.069702 123029.453125 95.085297 113207.03125 105.069702 125907.773438 107.085297 148496.75 109.100998 90674.90625 117.069702 30702.759766 119.085403 111715.242188 121.100998 93614.0 123.080299 18501.220703 123.1166 14142.610352 129.069702 19285.740234 131.085403 68179.179688 133.100998 83829.773438 135.116699 75768.15625 143.085403 31662.720703 145.101105 185458.96875 147.116699 181331.0625 149.132294 15649.950195 157.101105 29298.980469 159.116806 140102.890625 161.132401 77855.648438 171.116699 27078.320312 173.132401 67332.023438 175.147903 14597.549805 183.067902 13826.339844 185.132401 58717.710938 187.148102 15696.870117 199.148193 80119.453125 201.163803 89314.007812 213.163803 24118.800781 249.185196 50209.621094 255.210907 56864.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013935042 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydroepitestosterone; 5beta-Androstan-17alpha-ol-3-one_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1 INCHIAUX=NVKAWKQGWWIWPM-BNFYIPGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935042 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935042 SCANS=1261 43.017601 8678.139648 52.917599 14713.200195 52.919399 10522.639648 55.054001 35885.199219 67.053902 93100.671875 69.069603 25492.800781 79.053902 104828.046875 81.069603 130896.28125 91.054001 131533.3125 93.069603 164643.6875 95.048897 16129.400391 95.085197 122141.429688 105.069603 201146.109375 107.085297 139915.234375 109.064598 10640.299805 109.100998 59414.441406 117.069702 57512.871094 119.085297 135904.03125 121.100998 53860.308594 123.080299 13122.959961 129.069702 35977.019531 130.077606 12818.269531 131.085403 91769.898438 133.100998 65440.589844 135.116699 33611.550781 143.085403 53665.058594 144.093094 11719.219727 145.101105 150096.640625 147.116699 97625.429688 157.100998 40957.570312 159.116806 82520.96875 161.132507 31660.519531 171.116898 26366.099609 173.132401 31014.339844 185.132401 24451.960938 199.148193 34703.78125 201.163803 19909.099609 233.1539 24796.720703 249.185104 14424.30957 END IONS BEGIN IONS TITLE=CCMSLIB00013935043 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydroepitestosterone; 5beta-Androstan-17alpha-ol-3-one_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1 INCHIAUX=NVKAWKQGWWIWPM-BNFYIPGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935043 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935043 SCANS=1262 55.054001 53891.578125 67.053902 127376.289062 69.069603 21988.980469 79.053902 153234.5 81.069603 140545.0625 91.054001 225246.515625 93.069603 160019.046875 95.048798 40649.988281 95.085197 88675.03125 105.069603 244279.59375 107.085297 92948.710938 109.064499 15560.009766 109.1008 25440.330078 117.069702 73890.351562 119.085297 125387.742188 121.100899 22224.330078 128.061905 22414.779297 129.069702 55597.710938 130.077499 27630.380859 131.085297 85379.351562 133.100906 37860.019531 142.077499 16144.030273 143.085403 49334.828125 144.093201 15527.709961 145.100998 81064.71875 147.116699 32746.699219 147.674896 23769.009766 147.695908 20819.580078 147.705505 20051.509766 157.100998 32839.628906 159.116592 36254.921875 171.116592 15619.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013935044 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5beta-Dihydroepitestosterone; 5beta-Androstan-17alpha-ol-3-one_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1 INCHIAUX=NVKAWKQGWWIWPM-BNFYIPGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935044 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935044 SCANS=1263 55.054001 118457.601562 67.053902 249927.34375 77.0382 49232.839844 79.053902 354542.09375 81.069603 207241.296875 91.053902 556264.1875 93.069603 224633.53125 95.048798 160360.734375 95.085197 101494.398438 105.069603 445588.5 107.085297 102762.710938 115.053902 56543.28125 117.069603 160664.0 119.085297 165511.0625 128.061798 86284.679688 129.069702 139821.875 130.077499 60927.980469 131.085297 113128.898438 133.100906 38375.0 142.077499 48875.660156 143.085403 84201.078125 145.100998 76130.992188 END IONS BEGIN IONS TITLE=CCMSLIB00013935045 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=17-epi-Dihydrotestosterone; 5alpha-Androstan-17alpha-ol-3-one_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-OPAYZWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935045 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935045 SCANS=1264 45.033298 1425.410034 52.9174 7869.140137 52.9184 11376.290039 52.919498 8142.569824 71.049103 1296.119995 71.085297 1219.589966 81.069801 32620.949219 83.085503 2739.129883 85.064697 1222.25 89.059402 3507.5 93.069801 7744.689941 95.085403 22286.75 97.064697 5264.870117 97.101097 2419.679932 99.080299 47303.921875 105.069901 10213.669922 107.085503 21722.720703 109.100998 33694.789062 119.085503 12229.69043 121.101097 27382.349609 123.080399 1431.959961 123.116798 7131.689941 125.096298 1867.040039 131.085495 6301.899902 133.101196 13016.870117 135.116806 15861.410156 137.0961 3672.580078 137.132202 1232.069946 145.101105 107923.203125 147.116806 50352.238281 149.132507 10035.959961 151.111496 1801.540039 151.147995 1192.47998 157.101395 1254.310059 159.116806 125432.03125 161.132507 32863.691406 163.111694 5247.779785 163.148193 3346.649902 165.127701 1674.619995 171.116806 44307.019531 173.132401 41545.601562 175.147995 22423.359375 177.127396 4338.399902 185.132401 28177.130859 187.148102 10289.379883 189.163895 6702.290039 191.143005 8239.879883 198.091507 2810.060059 199.148102 59320.628906 201.163696 87514.40625 203.179306 10419.540039 213.163803 27770.25 215.179504 94337.679688 217.158707 1750.699951 219.174698 1473.630005 227.179398 10967.209961 229.195404 1932.420044 249.184998 66836.5 255.2108 701434.5 256.213898 4288.640137 273.221405 155155.578125 291.148193 10739.150391 291.195496 47684.660156 291.231995 442496.03125 292.235687 2208.679932 END IONS BEGIN IONS TITLE=CCMSLIB00013935046 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=17-epi-Dihydrotestosterone; 5alpha-Androstan-17alpha-ol-3-one_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-OPAYZWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935046 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935046 SCANS=1265 43.0177 19080.150391 67.0541 6833.77002 71.049004 9238.219727 79.0541 7053.649902 81.069702 76343.976562 83.085403 8958.900391 91.054199 7408.939941 93.069702 37592.308594 95.085297 69284.09375 99.080299 74809.898438 105.069801 41245.691406 107.085403 68214.328125 109.100998 52913.859375 117.069801 6587.240234 119.085403 47915.988281 121.100998 65021.671875 123.116699 13328.44043 129.069794 10097.719727 131.085495 23857.359375 133.101105 48967.371094 135.116699 33494.570312 143.085495 8239.389648 145.101105 140593.984375 147.116699 100487.46875 149.132401 14188.410156 157.101196 10618.070312 159.116806 193426.90625 161.132401 63745.601562 171.116699 78623.28125 173.132401 78250.59375 175.148102 28913.160156 185.132401 47649.308594 187.148102 18923.580078 199.148102 92459.179688 201.163696 68331.976562 203.179398 12830.799805 213.163803 43306.898438 215.179398 139883.6875 227.179199 9020.070312 249.184998 113180.90625 255.2108 276308.375 273.221313 31716.349609 291.231995 14612.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013935047 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=17-epi-Dihydrotestosterone; 5alpha-Androstan-17alpha-ol-3-one_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-OPAYZWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935047 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935047 SCANS=1266 43.0177 49965.960938 52.918201 9896.169922 52.9193 11888.889648 55.0541 19746.730469 57.069698 7888.899902 67.0541 28370.140625 69.069702 12622.870117 71.049004 17012.589844 79.0541 35382.359375 81.069702 121792.65625 83.085403 10333.469727 91.0541 38177.921875 93.069702 87140.070312 95.085403 111605.210938 99.080299 40262.761719 105.069801 98675.601562 107.085403 106925.40625 109.101097 54729.398438 117.069801 22779.810547 119.085503 97247.9375 121.101097 75347.789062 123.116798 8100.129883 129.069794 41420.941406 131.085495 56090.828125 133.101105 74711.75 135.116806 33382.710938 143.085495 31089.970703 145.101196 144750.875 147.116806 105319.257812 149.132507 7743.009766 157.101196 35586.839844 159.116806 173723.28125 161.132507 49307.589844 171.116806 63193.949219 172.124603 6846.02002 173.132507 72197.960938 175.148193 13157.620117 185.132507 43343.390625 187.148193 15516.019531 199.148193 67726.382812 200.155899 7502.200195 201.163803 22810.939453 213.163895 30024.789062 215.179504 60407.410156 233.153702 20031.029297 249.185104 84188.429688 255.210907 42095.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013935048 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=17-epi-Dihydrotestosterone; 5alpha-Androstan-17alpha-ol-3-one_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-OPAYZWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935048 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935048 SCANS=1267 41.038502 5029.299805 43.0177 66388.84375 52.9174 8303.209961 52.918999 18487.550781 55.0541 38366.371094 57.069698 8760.769531 67.0541 57091.460938 69.069702 15450.0 71.049004 16146.780273 79.0541 80336.8125 81.069702 135697.09375 83.085403 5964.140137 91.0541 93560.179688 93.069702 120743.8125 95.049004 8923.870117 95.085403 108319.296875 97.064697 3922.419922 99.080299 9567.120117 105.069801 160320.453125 107.085403 95711.726562 109.064697 5180.509766 109.101097 33862.109375 117.069801 48658.960938 119.085503 118381.289062 121.101097 47480.589844 128.062103 6239.709961 129.069794 67178.148438 130.077698 8025.290039 131.085495 77945.828125 133.101105 61480.308594 135.116806 15001.19043 142.077698 6565.040039 143.085495 47879.550781 144.093307 14040.450195 145.101105 112195.640625 147.116806 57191.769531 157.101196 49639.488281 159.116898 97355.671875 161.132507 16478.589844 171.116806 40282.648438 172.124603 9298.839844 173.132507 35807.261719 185.132507 31443.75 187.148193 5888.490234 199.148193 22369.359375 200.156006 4758.950195 201.163895 3827.22998 203.106598 6398.290039 213.163895 8389.959961 215.179596 7920.52002 233.153702 40069.480469 249.185104 24386.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013935049 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=17-epi-Dihydrotestosterone; 5alpha-Androstan-17alpha-ol-3-one_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-OPAYZWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935049 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935049 SCANS=1268 41.038399 10528.679688 43.0177 73376.28125 52.917599 10039.44043 52.919102 15799.55957 55.054001 54503.558594 57.069599 7153.049805 67.054001 78514.320312 69.069702 12686.349609 71.049004 12294.30957 77.038399 7401.77002 79.054001 120441.421875 81.069702 126794.25 91.054001 169281.65625 93.069702 118825.75 95.049004 29991.410156 95.085297 79860.53125 103.0541 6189.609863 105.069702 198260.203125 107.085403 60811.070312 109.064697 6635.830078 109.101097 11285.30957 115.054199 10250.549805 117.069801 65430.839844 119.085403 105699.953125 121.101097 17966.839844 128.061996 23092.359375 129.069794 85883.546875 130.077606 18525.080078 131.085403 77259.34375 133.101105 33824.628906 135.116806 4505.930176 141.069901 4990.540039 142.077698 16499.970703 143.085495 48647.238281 144.093307 18205.990234 145.101105 67506.65625 147.116699 18797.800781 155.085495 5556.580078 156.093307 5678.870117 157.101196 39904.789062 159.116898 36606.078125 169.101196 5042.939941 171.116806 22443.279297 172.124695 5410.240234 173.132507 9901.400391 185.132507 23270.099609 191.106506 4397.009766 199.1483 5055.810059 203.106705 17024.789062 217.122406 4875.75 219.137894 4575.339844 233.153793 14987.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013935050 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=17-epi-Dihydrotestosterone; 5alpha-Androstan-17alpha-ol-3-one_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-OPAYZWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935050 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935050 SCANS=1269 41.038399 15898.839844 43.0177 81176.59375 52.917801 15860.219727 52.919498 11459.349609 53.038399 7592.02002 55.054001 64207.980469 65.038399 10842.19043 67.054001 85611.0625 69.069603 8063.97998 71.048897 8103.399902 77.0383 16817.140625 79.054001 148262.109375 81.069603 100468.109375 91.054001 240397.921875 93.069603 91564.546875 95.048897 65362.140625 95.085297 46967.648438 103.054001 15084.929688 105.044502 9350.139648 105.069702 196676.4375 107.085403 29070.609375 109.064598 6629.22998 115.0541 25991.859375 116.061897 8749.259766 117.069702 66939.859375 119.085403 72227.53125 121.100998 5123.609863 128.061905 51617.390625 129.069794 98339.507812 130.077606 21550.580078 131.085403 55269.078125 133.101105 12054.129883 141.069794 12887.339844 142.077698 25931.820312 143.085495 38924.21875 144.093307 12433.75 145.064697 5521.359863 145.101105 30890.019531 155.085495 8954.30957 156.093307 5834.759766 157.101196 23308.75 159.116898 9139.919922 169.101196 5460.430176 171.116806 9980.169922 175.075394 7916.709961 185.132599 13490.219727 203.106705 9238.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013935051 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="17-epi-Dihydrotestosterone; 5alpha-Androstan-17alpha-ol-3-one_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17+,18-,19-/m0/s1 INCHIAUX=NVKAWKQGWWIWPM-OPAYZWDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935051 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935051 SCANS=1270 51.0228 7939.509766 52.9174 5203.22998 52.918301 5448.939941 52.919201 6105.740234 53.038399 7123.089844 55.054001 37951.589844 65.038399 23757.660156 67.054001 53475.109375 69.069702 6624.330078 71.048897 7329.870117 77.0383 33515.140625 79.054001 97455.25 81.069603 80053.742188 91.054001 172892.34375 93.069702 71312.09375 95.048897 68954.523438 95.085297 52270.410156 99.0802 4549.5 103.054001 13985.730469 105.044601 10512.469727 105.069702 128692.15625 107.085297 44484.460938 109.100998 11028.740234 115.0541 38596.738281 116.061897 7034.950195 117.069702 44878.128906 119.085403 65425.78125 121.100998 17865.820312 128.061905 53305.640625 129.069702 67098.890625 130.077606 9643.80957 131.085403 46240.890625 133.101105 25620.150391 135.116699 6370.330078 141.069794 14674.540039 142.077606 11350.349609 143.085495 28950.960938 144.093201 7910.060059 145.064804 4928.529785 145.101105 53773.238281 147.116699 23812.570312 147.671005 5340.049805 147.677704 5455.089844 147.696899 8103.850098 147.706207 5879.680176 155.085495 4970.169922 157.101105 23976.0 159.116806 45460.761719 161.132507 7471.319824 171.116806 18379.279297 172.124603 4429.359863 173.132507 15923.040039 185.132507 17456.310547 199.1483 12513.849609 203.106598 4972.75 213.164001 4782.350098 215.179703 5869.259766 233.153702 16446.119141 249.185104 16031.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013935052 PEPMASS=294.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anastrazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N INCHI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 INCHIAUX=YBBLVLTVTVSKRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 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40.468899 8.52 40.4743 8.55 40.481602 8.76 40.4855 9.29 40.4884 8.49 40.495201 8.75 40.504799 7.48 40.5159 7.32 40.521702 8.35 40.5284 16.51 40.529701 7.86 40.531601 8.24 40.534401 9.54 40.537498 7.48 40.5425 8.02 40.544201 7.96 40.5466 8.65 40.551701 8.85 40.559898 8.2 40.563599 7.66 40.5732 9.36 40.579399 7.6 40.591 8.36 40.5933 16.709999 40.5993 8.64 40.6007 8.27 40.609501 10.07 40.611801 8.36 40.622398 8.19 40.6236 7.36 40.632999 9.29 40.650299 7.58 40.654202 10.62 40.6563 16.799999 40.658401 8.22 40.665501 8.3 40.6703 9.87 40.683102 9.75 40.691502 7.94 40.693699 9.14 40.7085 8.53 40.708801 7.52 40.7099 8.41 40.7192 8.79 40.722099 9.19 40.732498 8.81 40.7407 8.21 40.741199 10.65 40.7439 8.35 40.747002 7.84 40.757301 8.5 40.761501 7.77 40.7733 8.27 40.782501 8.99 40.7869 8.4 40.7897 8.26 40.7915 8.84 40.792301 7.36 40.800701 8.53 40.830101 116.779999 40.857399 9.83 40.860298 8.37 40.862598 8.88 40.867001 8.22 40.867901 7.53 40.881401 7.79 40.882401 8.29 40.890099 11.11 40.904999 8.29 40.928299 8.29 40.939499 9.65 40.944599 7.43 40.947201 7.9 40.948299 6.88 40.9562 8.27 40.976501 8.04 40.990398 8.42 40.994202 7.88 40.998798 9.46 40.9995 8.44 41.007702 7.94 41.016602 9.03 41.028 8.39 41.030998 9.97 41.033401 9.42 41.034 7.51 41.041901 16.23 41.066399 8.13 41.069302 7.28 41.078701 11.1 41.082699 10.76 41.090199 15.51 41.092701 9.66 41.094398 7.58 41.112 10.11 41.1273 7.84 41.135502 7.45 41.1497 16.33 41.153599 8.38 41.1548 490.959991 41.157799 9.88 41.160702 16.959999 41.164398 8.9 41.167301 8.04 41.169601 8.32 41.175098 459.980011 41.1996 8.84 41.205799 7.63 41.217499 8.66 41.222599 8.87 41.2244 7.36 41.237701 9.54 41.2402 10.11 41.249599 8.33 41.252998 8.11 41.2962 9.51 41.303699 9.47 41.317101 8.32 41.32 10.44 41.321701 8.19 41.322399 8.72 41.3242 8.8 41.326801 7.68 41.331902 8.73 41.346802 398.040009 41.3531 7.56 41.356701 8.91 41.371399 7.69 41.376801 7.93 41.3829 9.9 41.384102 8.76 41.391899 8.02 41.395 7.61 41.4034 7.2 41.408501 8.6 41.422501 9.02 41.424301 8.08 41.4314 8.44 41.434101 9.4 41.4352 8.88 41.452202 15.42 41.453602 9.33 41.462101 8.1 41.465801 7.46 41.466099 7.65 41.480499 9.18 41.486801 7.74 41.490002 7.8 41.491501 7.97 41.4935 9.86 41.494499 7.1 41.498299 7.64 41.5005 7.99 41.503201 7.85 41.507099 7.46 41.5117 8.47 41.5135 8.12 41.516499 19.35 41.527599 7.7 41.528198 8.49 41.529499 9.79 41.530701 9.0 41.544701 7.72 41.544998 18.76 41.546799 41.799999 41.560299 8.07 41.561001 9.2 41.5709 8.48 41.572201 9.2 41.573002 9.62 41.5844 9.06 41.588501 8.7 41.6003 8.03 41.603802 7.84 41.609901 8.23 41.617001 8.25 41.621201 9.06 41.622501 7.3 41.626099 8.86 41.637402 8.13 41.644299 8.11 41.649899 17.42 41.654301 8.62 41.6572 8.08 41.671299 7.55 41.6852 8.42 41.692799 8.97 41.6964 8.2 41.703899 10.11 41.705101 8.79 41.709599 8.87 41.7103 7.99 41.712101 8.24 41.713799 8.6 41.719002 7.53 41.7225 8.94 41.724602 8.03 41.725399 40.119999 41.727501 8.41 41.735298 8.04 41.747101 7.74 41.7486 7.58 41.752899 9.04 41.756001 8.55 41.757801 10.0 41.765598 8.66 41.770302 7.55 41.770599 9.51 41.778702 7.69 41.779598 9.64 41.780701 7.93 41.787701 7.53 41.795502 9.77 41.805901 8.08 41.820499 9.11 41.821701 9.93 41.827999 8.47 41.829498 7.85 41.8535 10.13 41.860699 7.83 41.862 8.7 41.8685 8.6 41.8769 8.25 41.884998 9.57 41.891201 8.15 41.891998 7.97 41.894699 8.94 41.915298 8.03 41.9305 8.25 41.935699 18.23 41.937 8.25 41.938 9.91 41.939701 9.21 41.956799 9.81 41.976501 8.36 41.993198 8.98 41.997002 8.08 41.998001 8.22 41.9986 9.21 42.003201 8.06 42.0079 10.09 42.0126 7.96 42.015202 9.0 42.025398 7.74 42.049702 8.43 42.064499 122.5 42.067299 7.79 42.076 7.24 42.0868 9.1 42.097 9.02 42.0998 7.81 42.113602 7.44 42.134499 8.15 42.144798 9.86 42.153599 8.46 42.156101 7.73 42.160301 8.89 42.1618 8.24 42.1703 7.87 42.191799 8.54 42.197601 8.38 42.208199 8.4 42.2108 9.33 42.2206 7.69 42.231499 7.8 42.245399 8.12 42.249298 10.96 42.255402 9.73 42.2617 8.29 42.266602 11.06 42.269901 8.15 42.277302 9.14 42.283699 9.05 42.2855 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43.280102 15.73 43.281101 8.25 43.287998 7.83 43.289398 8.33 43.2929 8.0 43.299198 10.39 43.302399 8.42 43.318401 8.68 43.3265 8.4 43.3283 9.07 43.328999 7.17 43.334801 7.74 43.346199 8.14 43.3508 7.86 43.352001 7.96 43.3536 11.8 43.362099 8.04 43.3633 8.82 43.363899 8.43 43.3647 9.12 43.382599 8.67 43.4067 9.59 43.4156 7.88 43.418999 9.0 43.427299 8.59 43.4328 8.32 43.4389 8.39 43.441399 7.59 43.446999 8.54 43.466801 9.04 43.467899 17.299999 43.469101 8.69 43.490002 7.69 43.504002 8.87 43.505199 8.63 43.513401 8.38 43.516499 8.47 43.517899 9.13 43.519299 8.59 43.522099 8.12 43.523499 7.98 43.533501 9.15 43.536098 17.58 43.5406 8.6 43.549099 7.79 43.568199 9.11 43.570702 17.16 43.581299 7.41 43.591801 7.51 43.600498 8.21 43.604698 8.7 43.605099 8.35 43.610001 7.65 43.6143 8.51 43.6343 9.68 43.646198 10.19 43.655499 8.64 43.667301 8.74 43.674599 9.59 43.678101 8.07 43.6861 9.46 43.702301 8.57 43.709999 9.24 43.713902 16.940001 43.7159 8.48 43.720001 9.24 43.727501 9.43 43.7299 9.18 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283.928314 9.52 284.294708 20.16 284.308197 9.09 284.601593 8.79 284.643311 9.91 284.679199 9.79 284.819611 8.92 284.978394 9.37 285.205292 11.26 285.223206 9.41 285.349091 11.14 285.512299 8.94 285.6297 11.75 285.889587 9.8 285.937592 9.17 286.109009 9.01 286.165497 9.99 286.187408 9.35 286.229004 9.13 286.249207 9.14 286.40509 8.58 286.506592 19.73 286.551392 18.77 286.801605 11.36 286.914795 10.66 287.003113 10.03 287.063293 9.62 287.175507 1419.030029 287.256989 10.09 287.362396 9.89 287.528809 9.16 288.340515 9.95 288.367615 9.7 288.457703 9.6 288.695709 8.98 288.883698 8.39 289.042114 9.08 289.067688 9.37 289.090698 10.37 289.170502 10.44 289.239685 10.46 289.434113 10.04 289.491302 8.84 289.596191 10.78 289.729187 9.67 289.840698 9.19 290.031708 8.68 290.153198 9.12 290.396912 17.84 290.557007 8.64 290.932892 10.29 291.424896 9.1 291.489899 9.16 291.51239 9.32 291.656891 9.88 291.732513 10.43 291.923706 9.85 291.959686 8.79 292.2323 9.93 292.264709 10.7 292.3526 9.47 292.421387 8.7 292.496094 11.4 292.751495 12.79 292.817596 9.88 292.888 10.57 292.92569 1210.910034 293.196198 8.35 293.3974 10.06 293.552185 8.99 293.580597 10.5 293.643188 20.76 293.707611 9.96 293.752502 9.5 293.862396 10.01 294.134186 44.82 294.171112 2392821.0 294.206085 770.130005 294.240814 67.900002 294.283386 308.730011 294.337189 8.29 294.430115 8.95 294.561401 9.38 294.734009 8.82 294.832611 9.24 295.174194 9399.389648 295.188812 15.59 295.26239 31.969999 295.386108 9.21 295.42099 1226.48999 295.545105 18.27 295.768494 12.95 295.830811 9.55 295.971802 9.77 296.295593 9.69 296.633209 10.52 296.656891 9.55 296.733887 19.82 297.198608 9.7 297.261688 10.35 297.375488 9.67 297.408295 8.66 297.485809 9.02 297.596985 9.44 297.660706 9.44 297.756897 9.92 297.967102 9.41 298.042389 19.51 298.132812 8.88 298.269989 8.74 298.438812 10.52 298.674896 9.14 298.767212 10.24 299.002594 12.14 299.269409 8.94 299.324799 10.29 299.7229 10.53 299.819305 10.42 299.937195 8.84 300.170898 8.7 300.354614 9.19 300.384888 10.15 300.495209 9.11 300.51239 11.46 300.556702 9.25 300.903198 18.629999 300.981201 9.44 301.116608 8.72 301.245789 9.4 301.298309 10.26 301.44809 10.31 301.587311 18.190001 301.808685 8.84 301.987213 18.049999 302.214813 8.45 302.230011 8.73 302.305115 8.81 302.491211 8.4 302.557709 9.31 302.62561 9.98 302.783386 9.69 302.919891 8.93 303.284485 9.75 303.316589 10.25 303.36911 9.72 303.465393 18.68 303.528412 11.5 304.003815 8.43 304.043488 9.06 304.07901 9.72 304.094788 8.81 304.170197 9.36 304.249512 10.17 304.413086 30.889999 304.611206 11.36 304.650513 10.04 304.681213 10.77 304.858185 10.16 304.900513 8.81 304.990601 9.55 END IONS BEGIN IONS TITLE=CCMSLIB00013935053 PEPMASS=294.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anastrazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" 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40.367001 9.22 40.372299 9.58 40.3745 7.44 40.3937 9.17 40.3988 9.19 40.403198 9.57 40.4086 8.51 40.408901 7.89 40.4104 8.52 40.417801 8.18 40.424198 8.41 40.4524 16.690001 40.4589 10.38 40.462399 8.5 40.4697 7.71 40.4785 9.05 40.481602 9.86 40.486301 8.36 40.487999 8.4 40.491501 9.13 40.493099 11.35 40.512798 7.46 40.524502 8.36 40.540298 8.7 40.5439 9.04 40.568298 9.07 40.5741 7.04 40.577099 7.83 40.579899 7.65 40.587399 8.1 40.6008 8.0 40.6035 8.37 40.6049 8.62 40.605999 9.79 40.612999 8.84 40.6133 7.93 40.618698 8.79 40.647202 7.95 40.6633 9.58 40.666199 8.35 40.678902 16.49 40.680599 8.35 40.683998 7.8 40.684799 7.71 40.687 7.55 40.693501 8.39 40.705299 8.85 40.708 7.63 40.7244 8.2 40.733101 8.19 40.736401 7.84 40.743999 7.87 40.744801 10.36 40.758801 7.3 40.7742 9.34 40.776402 7.57 40.777302 9.98 40.7794 8.42 40.781898 7.72 40.785801 9.69 40.7924 9.43 40.796398 17.440001 40.807499 8.83 40.811901 8.37 40.8139 7.93 40.816601 8.22 40.817799 8.77 40.818901 8.31 40.866001 8.7 40.900501 8.19 40.901299 8.56 40.925201 8.93 40.931198 8.58 40.9366 8.4 40.9389 10.84 40.9412 10.17 40.944401 9.18 40.9464 8.38 40.9641 8.67 40.9753 9.26 40.9762 9.88 40.982899 17.15 40.985001 8.77 40.9925 7.62 40.998001 9.16 40.9995 8.14 41.013401 7.53 41.033401 8.64 41.0373 36.84 41.0392 65.290001 41.056599 22.1 41.0746 8.1 41.088799 8.69 41.095001 8.54 41.112301 9.24 41.113201 9.27 41.1189 9.56 41.127602 8.61 41.137402 7.66 41.1399 9.91 41.1432 8.36 41.151901 8.78 41.159302 8.22 41.164398 7.68 41.1684 9.59 41.173401 8.97 41.183201 7.37 41.188 8.53 41.198101 8.84 41.204399 8.33 41.2187 7.09 41.223999 9.47 41.230801 9.79 41.239498 8.95 41.2444 8.4 41.249599 8.5 41.2547 8.62 41.260399 9.21 41.261002 17.84 41.262402 8.01 41.268398 7.91 41.272701 7.86 41.2817 9.23 41.2855 7.82 41.2868 8.53 41.298302 8.97 41.311001 9.38 41.313099 8.49 41.313999 8.35 41.3204 8.73 41.328899 8.01 41.330502 9.44 41.332901 8.93 41.334202 10.43 41.338402 8.04 41.349201 7.6 41.350201 8.53 41.3773 7.53 41.380798 7.84 41.382 7.79 41.385799 8.12 41.392502 6.91 41.395 9.41 41.395901 7.92 41.3965 8.2 41.402901 9.42 41.4039 9.31 41.405899 7.91 41.406799 17.559999 41.411201 25.83 41.4118 9.79 41.422699 7.93 41.432301 7.58 41.4352 8.7 41.438301 8.45 41.444199 10.36 41.459 7.67 41.464699 8.2 41.4697 9.97 41.4716 7.98 41.4739 9.14 41.474499 7.81 41.487 9.57 41.492001 9.48 41.505402 7.9 41.512901 8.67 41.519798 7.03 41.5238 8.0 41.528099 8.42 41.531898 8.95 41.5341 7.93 41.551102 8.15 41.553902 8.67 41.562199 9.68 41.571602 7.85 41.5751 8.36 41.576099 17.459999 41.5821 8.91 41.600399 8.77 41.609001 15.35 41.609901 8.28 41.623402 8.18 41.682301 7.97 41.682701 8.47 41.6945 8.77 41.702202 9.36 41.709202 8.53 41.716801 8.44 41.719799 8.84 41.728001 8.71 41.737301 9.16 41.751598 8.97 41.770699 9.22 41.773701 7.94 41.7761 8.4 41.796398 7.73 41.803101 17.530001 41.806801 8.07 41.811501 8.01 41.820999 8.55 41.830502 10.24 41.8563 8.42 41.8685 7.76 41.8801 8.19 41.898701 10.83 41.908199 8.27 41.909302 7.59 41.916801 8.55 41.919701 8.19 41.944698 9.33 41.9617 8.0 41.9636 9.8 41.967499 8.79 41.9795 8.66 41.980301 10.22 41.993 8.69 41.997601 8.32 42.002998 9.21 42.0117 8.48 42.0173 8.62 42.026199 8.52 42.029202 8.13 42.031799 7.74 42.038601 10.07 42.070202 7.64 42.098598 9.54 42.1087 9.13 42.114498 8.59 42.119701 7.7 42.124802 8.67 42.128899 8.0 42.1315 9.92 42.1432 10.32 42.146198 7.99 42.151501 9.66 42.1549 8.32 42.1642 9.0 42.1647 7.88 42.180302 8.75 42.187302 9.69 42.192501 9.01 42.194698 8.25 42.196098 7.98 42.223 8.1 42.230999 8.63 42.256401 8.78 42.262199 8.07 42.263699 8.37 42.264702 9.14 42.266602 7.36 42.272099 10.32 42.2766 8.3 42.278198 8.46 42.2887 10.59 42.318001 7.6 42.323898 7.5 42.331001 8.42 42.331699 7.78 42.342499 8.26 42.360802 9.41 42.361599 9.58 42.3652 9.32 42.381599 8.88 42.382599 9.28 42.389599 7.25 42.407799 7.99 42.4104 8.91 42.423401 7.94 42.4254 8.48 42.427299 8.35 42.441601 8.56 42.451401 8.48 42.455601 20.610001 42.462898 7.64 42.479 8.6 42.501499 8.92 42.527199 8.25 42.5355 8.17 42.5396 8.93 42.545601 8.24 42.588902 90.019997 42.5966 8.23 42.6003 7.8 42.607201 8.75 42.609699 10.17 42.6124 7.67 42.6478 7.87 42.651501 9.21 42.652 8.36 42.652901 9.48 42.6567 8.51 42.661598 7.96 42.6693 8.64 42.681499 7.38 42.6875 8.59 42.690201 9.29 42.698399 10.23 42.703999 8.7 42.715199 8.87 42.728699 7.53 42.731899 9.87 42.737801 9.33 42.750198 8.84 42.760101 8.52 42.7644 9.58 42.768501 8.15 42.781502 7.44 42.792301 7.91 42.798698 9.11 42.8013 7.83 42.801899 8.57 42.816002 8.31 42.819698 7.95 42.8223 7.81 42.8419 8.96 42.847599 8.55 42.872898 9.25 42.891399 7.96 42.8922 10.89 42.893501 8.34 42.905602 8.63 42.942299 8.43 42.946602 8.33 42.985802 10.05 42.9907 8.26 43.001701 8.72 43.002399 10.23 43.003799 7.96 43.005901 8.89 43.010502 8.4 43.012699 9.3 43.0177 57.400002 43.0201 7.68 43.0354 7.38 43.0457 9.84 43.049801 7.07 43.052601 7.67 43.059898 7.83 43.063999 9.97 43.069401 10.11 43.070499 8.73 43.102402 8.8 43.1068 8.05 43.108398 7.43 43.113098 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9.23 272.175903 10.3 272.293396 8.33 272.431396 9.99 272.7229 8.89 272.765686 8.45 272.786011 8.8 272.891998 9.98 272.945312 8.14 273.134705 9.45 273.483612 8.26 273.532715 9.45 273.819214 9.3 274.035095 19.09 274.357391 11.19 274.433685 9.17 274.541412 8.67 274.681885 9.54 274.775208 8.64 275.00119 8.13 275.087494 9.58 275.117096 8.67 275.319397 8.61 275.384186 9.08 275.445801 9.0 275.559387 19.879999 275.590515 11.21 275.619598 10.28 275.674805 11.31 275.712097 9.31 275.742004 9.36 275.833313 10.05 275.941711 9.11 276.130798 10.47 276.158386 19.629999 276.18219 10.43 276.450989 9.15 276.642395 22.9 276.775604 9.26 276.883911 9.87 276.9151 10.29 277.313202 10.02 277.357605 20.58 277.411499 19.17 277.451813 9.08 277.484497 8.78 277.563599 8.77 277.753204 7.92 277.872406 8.27 277.917786 9.48 277.929596 9.79 277.996887 8.83 278.056213 18.01 278.132996 9.6 278.281097 9.4 278.320007 11.53 278.372406 9.4 278.420013 10.0 278.505188 8.06 278.612396 10.76 278.67691 10.84 278.992615 11.23 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286.63739 10.51 286.785889 9.82 287.072906 8.61 287.12619 9.87 287.175201 204.350006 287.301086 26.530001 287.459686 8.54 287.496307 9.19 287.517303 9.14 287.5802 8.74 287.665802 9.83 287.93161 10.27 288.040497 19.93 288.072296 9.26 288.096191 9.88 288.177307 8.81 288.199707 9.08 288.251709 9.0 288.378204 10.29 288.409088 8.37 288.714508 8.66 288.778503 10.35 289.105896 9.66 289.203888 10.24 289.242493 9.01 289.25769 9.49 289.300598 9.68 289.380798 9.62 289.446991 9.85 289.479187 8.6 289.723114 10.12 289.872192 8.59 290.093903 8.87 290.322113 9.26 290.429596 8.57 290.5354 9.6 290.561493 8.63 290.761292 10.01 290.783112 11.04 291.410004 8.73 291.452789 8.96 291.467285 111.730003 291.563904 18.379999 291.6138 9.99 291.665802 8.64 291.788513 9.67 291.835388 9.62 291.891388 9.95 292.197113 9.75 292.320496 9.62 292.398987 9.85 292.455902 12.7 292.520599 10.59 292.673492 9.95 292.786987 10.29 292.939514 9.95 292.981689 19.940001 293.277802 8.82 293.40799 10.09 293.428589 8.59 293.449799 10.34 293.481689 8.63 293.521606 9.27 293.596313 10.22 293.725189 20.719999 293.865112 21.129999 293.938385 9.97 293.979309 9.8 294.171387 66159.640625 294.260315 9.77 294.298401 9.17 294.399506 11.59 294.597412 8.92 294.751892 18.57 294.885803 9.68 295.033386 9.22 295.055908 9.92 295.385803 10.03 295.474915 8.54 295.490692 9.12 295.606903 10.13 295.747192 10.46 295.833008 9.58 295.850189 9.5 296.000793 9.89 296.032013 10.55 296.053802 9.61 296.114288 10.92 296.196289 9.49 296.397186 9.14 296.41449 8.68 296.464203 8.91 296.480011 8.36 296.746887 9.28 296.762787 11.57 296.902588 8.6 296.946014 9.66 297.018188 8.84 297.150604 10.59 297.19281 9.71 297.210785 9.41 297.321411 10.27 297.836487 12.06 298.259308 8.14 298.274597 12.35 298.357697 9.89 298.447693 9.59 298.474915 8.31 298.535706 9.58 298.712189 9.05 298.807495 9.16 299.130402 9.52 299.623688 9.43 299.663696 9.46 299.690002 19.889999 299.725098 9.26 300.0401 9.58 300.070312 10.16 300.429993 9.63 300.4729 9.98 300.583099 10.15 300.751587 9.9 300.888 11.18 300.904907 9.23 300.935608 11.79 300.997314 9.89 301.060211 9.47 301.111511 9.58 301.331299 18.950001 301.34729 8.08 301.447388 9.82 301.537903 8.69 301.555298 8.65 301.589905 10.05 301.708405 12.0 301.90451 9.51 301.960114 8.35 302.214508 8.58 302.597992 19.26 302.616302 9.26 302.800903 9.06 303.057709 9.46 303.409485 9.5 303.446594 9.14 303.63559 8.75 303.6716 10.28 303.864288 10.28 303.997986 9.52 304.346191 9.86 304.846497 170.399994 304.865295 9.93 END IONS BEGIN IONS TITLE=CCMSLIB00013935054 PEPMASS=294.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anastrazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N INCHI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 INCHIAUX=YBBLVLTVTVSKRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935054 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935054 SCANS=1273 40.033798 8.7 40.0555 8.61 40.072701 8.83 40.077301 7.99 40.081001 8.19 40.092201 8.93 40.105801 8.59 40.111801 9.32 40.119202 9.21 40.1394 8.83 40.145199 9.22 40.149601 8.05 40.153099 8.37 40.162399 8.43 40.166199 8.28 40.191898 9.49 40.205898 8.11 40.224701 8.53 40.247799 16.309999 40.259899 16.610001 40.264198 8.42 40.271599 7.75 40.2887 9.16 40.2906 7.76 40.291199 7.86 40.310799 7.42 40.317799 8.96 40.319698 8.02 40.326199 8.17 40.330502 7.88 40.3326 8.67 40.340099 7.71 40.340302 8.93 40.341999 8.34 40.3433 8.57 40.345299 7.62 40.355202 8.15 40.3605 18.950001 40.368401 8.47 40.374802 8.24 40.376999 8.32 40.377701 7.49 40.381599 8.77 40.383202 8.49 40.411598 7.67 40.413502 9.46 40.423302 9.49 40.436001 9.5 40.443199 7.56 40.444 8.67 40.452099 9.35 40.4533 8.8 40.455799 8.44 40.464401 6.77 40.470901 9.43 40.4744 7.16 40.476799 9.36 40.483601 9.48 40.4879 7.62 40.4958 9.24 40.504601 9.82 40.5056 7.6 40.5373 8.16 40.5401 9.66 40.5555 8.12 40.574699 8.18 40.5811 8.77 40.5853 8.49 40.5858 7.51 40.597401 8.75 40.6143 9.05 40.6203 7.67 40.635799 7.24 40.6371 8.06 40.6525 9.49 40.654999 8.04 40.673901 24.610001 40.680401 9.97 40.6833 16.02 40.6842 9.07 40.685398 7.26 40.687302 6.81 40.693802 9.92 40.694801 7.42 40.7076 7.48 40.722801 8.28 40.729099 9.15 40.759201 8.4 40.769901 7.7 40.795399 7.77 40.803398 10.17 40.8125 9.38 40.8218 8.48 40.8223 9.02 40.823502 9.91 40.827702 8.08 40.835701 8.14 40.853001 9.55 40.854301 9.02 40.871498 8.17 40.880901 7.86 40.8815 7.47 40.9156 7.88 40.924702 7.89 40.932201 8.39 40.934502 9.09 40.9431 10.58 40.9468 8.01 40.948002 8.84 40.9632 8.78 40.964699 16.639999 40.972198 7.4 40.9725 8.95 40.990002 8.77 40.999001 7.55 41.005798 8.77 41.006199 8.67 41.009201 7.89 41.0247 9.44 41.025002 8.14 41.0284 9.52 41.033699 8.31 41.0387 8.76 41.0452 9.22 41.047501 8.01 41.047901 8.85 41.0504 7.98 41.057999 11.18 41.060001 8.54 41.066799 8.12 41.068401 8.65 41.075699 9.9 41.0966 9.47 41.108601 7.63 41.109699 7.67 41.122799 8.67 41.1301 9.16 41.133801 10.23 41.137501 7.55 41.1395 7.39 41.150799 8.43 41.153301 8.23 41.153801 9.21 41.158798 7.58 41.160999 8.17 41.166 9.5 41.174999 9.45 41.176102 7.93 41.1814 7.42 41.1842 8.14 41.184601 10.04 41.188999 10.43 41.192799 7.74 41.1973 8.0 41.2001 17.440001 41.201401 9.38 41.2085 7.46 41.213501 11.47 41.226601 8.99 41.230701 10.31 41.2495 9.11 41.257301 12.73 41.263 7.94 41.263901 8.5 41.268799 8.87 41.2752 8.19 41.275902 9.06 41.286598 8.27 41.287998 9.14 41.2966 8.17 41.309101 9.3 41.311199 9.38 41.311699 7.62 41.314899 8.57 41.317101 7.64 41.326199 7.21 41.3288 7.34 41.356201 8.36 41.367001 7.94 41.369701 7.34 41.387798 8.38 41.395401 8.47 41.3978 8.85 41.400398 8.87 41.407501 9.61 41.4123 7.82 41.413502 9.65 41.424702 9.0 41.425999 7.77 41.428001 8.35 41.437698 7.57 41.450298 9.68 41.454601 9.62 41.457199 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9.1 295.852692 10.35 296.075012 8.43 296.114899 9.66 296.213013 9.15 296.298492 9.28 296.355804 9.87 296.424713 8.69 296.4599 31.860001 296.595612 8.32 296.946686 8.58 296.962799 8.49 297.014893 9.28 297.18811 9.87 297.23291 9.76 297.33609 9.71 297.695312 8.37 297.841797 17.65 298.027008 19.25 298.081787 9.04 298.185913 8.98 298.480591 17.959999 298.605896 9.3 298.898193 18.48 298.97229 9.32 299.032898 10.18 299.269287 9.3 299.340912 9.11 299.38681 10.11 299.428711 9.27 299.610992 10.08 299.647003 8.74 299.999115 9.68 300.187805 8.72 300.236511 10.57 300.338898 8.92 300.433899 9.39 300.50119 10.35 300.853302 9.8 300.930389 19.07 300.997986 9.03 301.239502 9.19 301.258789 10.42 301.284088 9.42 301.324799 9.8 301.451599 10.04 301.753387 9.26 301.920502 8.35 302.231293 9.25 302.412506 9.34 302.43631 19.32 303.051788 10.37 303.317688 10.91 303.333496 8.89 303.523987 10.62 303.811798 8.84 303.890289 9.31 304.123688 12.25 304.199097 9.43 304.275391 10.34 304.506287 9.52 304.523285 8.47 304.792114 9.02 END IONS BEGIN IONS TITLE=CCMSLIB00013935055 PEPMASS=294.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anastrazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N INCHI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 INCHIAUX=YBBLVLTVTVSKRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935055 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935055 SCANS=1274 41.038601 2165.76001 41.593899 166.240005 51.023499 189.690002 52.9175 10322.070312 52.918499 7348.859863 52.919498 8710.160156 53.038799 554.929993 55.054199 755.27002 55.518299 185.119995 57.069698 667.789978 61.984299 170.399994 68.0494 5884.27002 77.038803 354.140015 79.0541 743.909973 84.044098 396.660004 90.0466 909.159973 91.054199 33833.449219 93.069901 219.309998 99.832603 184.809998 102.046204 257.829987 103.054298 7679.129883 104.062698 266.200012 105.069901 3626.139893 109.956398 170.699997 115.054298 59418.570312 116.049599 3097.320068 116.062103 14017.790039 117.057404 8448.419922 117.069901 9178.459961 118.0653 2796.090088 118.078003 671.309998 119.085602 1851.380005 127.054703 358.160004 128.062195 13701.5 129.059204 354.579987 129.069901 122467.398438 130.065796 18986.630859 130.077698 281099.96875 131.085495 108966.75 131.095093 439.809998 132.093201 589.5 133.065002 281.470001 137.597305 180.309998 140.049805 2852.909912 140.062103 637.390015 141.0578 2893.399902 141.070007 18634.820312 141.081299 346.769989 141.882797 168.850006 142.065201 313752.09375 142.077103 16678.089844 142.486099 374.059998 143.072906 25201.75 143.085602 43658.960938 144.080597 5761.089844 144.093506 4761.959961 145.065002 1335.810059 145.101395 3299.02002 153.0578 1457.050049 153.069901 1889.469971 154.065308 10482.160156 154.078201 445.140015 154.662994 740.780029 154.676498 620.52002 155.059296 421.070007 155.072998 16752.619141 155.086105 3083.169922 156.080795 61274.890625 156.093796 22399.539062 156.602097 215.270004 157.088699 273303.0625 157.101593 192.229996 158.096405 34968.539062 158.109497 3963.810059 160.075897 1195.890015 161.0961 1162.079956 165.070297 4350.25 166.078003 5031.790039 167.073196 4055.98999 168.080902 94201.632812 169.075897 6747.970215 169.089096 4506.129883 170.081406 224.070007 170.096497 42394.921875 171.104294 1768.719971 171.117004 30803.070312 172.112198 1350.900024 179.106598 210.100006 180.068695 185.320007 181.073898 260.779999 181.102097 2900.439941 182.082993 658.73999 182.096603 18732.769531 183.104294 65679.398438 184.112701 2276.22998 193.0905 443.019989 194.084106 2067.169922 195.091797 163834.8125 196.112198 1081.199951 197.107193 2468.620117 198.111694 321.690002 198.127808 110848.476562 198.148895 242.970001 208.174698 174.479996 208.882599 254.080002 209.107407 186709.890625 209.362503 749.039978 210.115295 629268.4375 210.872894 912.909973 211.1185 1844.099976 224.304703 3669.860107 225.138702 1662261.0 225.977707 3807.669922 226.141907 5932.72998 228.125793 9878.740234 246.135696 983.070007 261.158813 187.300003 END IONS BEGIN IONS TITLE=CCMSLIB00013935056 PEPMASS=294.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anastrazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N INCHI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 INCHIAUX=YBBLVLTVTVSKRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935056 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935056 SCANS=1275 41.038601 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SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anastrazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N INCHI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 INCHIAUX=YBBLVLTVTVSKRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935057 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935057 SCANS=1276 41.038601 6510.149902 52.917999 19894.529297 52.919701 7525.069824 53.038601 3853.169922 65.038597 2432.01001 68.0494 4357.839844 77.038597 3155.189941 78.046501 2199.370117 79.054199 3287.370117 89.038696 5338.040039 90.046402 5678.75 91.054199 103130.84375 95.049103 2795.929932 102.046402 10618.549805 103.054199 25698.919922 105.069901 7343.009766 114.046501 3522.469971 115.054199 679507.5625 116.0495 65485.441406 116.061996 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169.089401 2935.219971 170.060196 7625.609863 170.096603 20043.779297 171.117004 5556.310059 178.065201 6174.339844 179.060501 13011.30957 180.069107 12242.44043 181.074905 3287.780029 181.089401 3838.820068 182.096603 48047.460938 183.104401 26138.300781 184.112106 3421.379883 192.0811 3292.149902 193.076202 10953.900391 194.084 48641.730469 195.091797 195464.453125 198.127899 10160.099609 209.107498 213384.09375 210.115295 83860.40625 225.138901 26405.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013935058 PEPMASS=294.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Anastrazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N INCHI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 INCHIAUX=YBBLVLTVTVSKRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935058 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935058 SCANS=1277 50.015301 1614.23999 51.022999 3972.310059 53.038502 2020.069946 63.022999 11190.849609 65.038498 22283.449219 68.0495 2424.530029 75.022903 3558.199951 76.0308 2784.600098 77.038597 16496.380859 78.046402 8825.820312 79.054199 1730.400024 87.023102 1504.469971 88.0308 2504.199951 89.038498 90711.453125 90.033699 2361.399902 90.046402 5810.419922 91.054199 79977.632812 95.049103 13946.629883 101.038597 1612.709961 102.046402 28791.789062 103.054298 18176.900391 105.0448 1851.089966 105.069901 3935.100098 113.038597 17858.669922 114.033897 2322.669922 114.046501 18668.269531 114.748802 1525.030029 115.054298 639380.625 115.361298 1718.780029 116.0495 77627.59375 116.061996 26378.429688 117.057404 11456.139648 117.069901 10323.969727 118.0653 1821.869995 119.049202 2414.820068 125.038696 5490.040039 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261.580292 10.51 261.622711 12.64 261.66571 11.67 261.694092 23.190001 261.888702 11.16 261.962006 12.58 262.119293 35.709999 262.193909 10.48 262.255096 12.77 262.301208 13.29 262.485413 13.53 262.906891 25.469999 263.066589 11.33 263.127289 10.82 263.186493 9.71 263.22229 10.82 263.246185 10.81 263.324707 22.92 263.375092 11.95 263.598694 12.57 263.733398 11.61 263.875305 11.14 264.004395 11.17 264.151001 12687.0 264.2117 11.65 264.409607 23.07 264.507904 11.11 265.037201 21.719999 265.089905 13.68 265.185211 277.109985 265.298096 11.35 265.80011 12.53 266.557312 11.72 266.583496 11.81 266.673706 11.52 266.742004 12.25 267.112 23.18 267.193909 10.95 267.441315 10.83 267.478912 12.21 267.545593 12.99 267.60141 11.09 267.682587 12.53 267.879211 10.7 267.940186 10.88 268.186096 11.26 268.222992 12.83 268.445892 11.26 268.69751 13.8 268.820892 14.36 269.157501 1038.199951 269.189789 10424.669922 269.407104 10.93 269.479187 14.41 269.69751 22.24 269.7229 14.32 269.747986 11.7 269.869812 12.44 269.944092 11.13 270.044495 10.95 270.202515 10.55 270.57309 11.25 270.604095 13.21 270.832794 12.91 271.080688 11.36 271.210114 11.48 271.255188 33.330002 271.306 12.12 271.451294 14.66 271.486694 12.58 271.550415 11.15 271.575012 11.17 272.220612 10.92 272.408905 11.68 272.470306 12.2 272.889099 12.71 273.132385 12.01 273.328888 11.66 273.498413 12.47 273.765411 10.25 273.940704 12.6 273.994812 11.75 274.308807 12.44 274.428589 11.2 274.583191 11.23 274.673309 170.990005 274.808685 13.5 274.964111 12.0 275.087189 12.22 275.357605 11.38 275.909698 11.49 276.285004 22.360001 276.388214 12.48 276.654388 14.1 276.875214 10.07 276.960602 11.95 277.068298 11.71 277.161285 15.55 277.263 10.9 277.517792 14.39 277.769806 39.950001 277.935608 24.1 277.992889 11.48 278.136414 25.129999 278.894806 21.57 279.095703 11.77 279.147614 565.299988 279.174408 768115.4375 279.231689 6801.990234 279.265503 11.66 279.415894 10.83 279.739014 13.86 279.869202 11.26 280.138092 11.63 280.178497 1982.119995 280.214691 24.700001 280.255798 21.01 280.494385 12.26 280.636597 13.76 280.7547 12.13 280.784912 11.49 280.883087 13.03 281.059113 12.72 281.155304 12.52 281.677002 11.3 281.924988 11.04 282.083801 12.66 282.202087 23.129999 282.559906 13.34 282.598511 10.97 282.6492 10.92 282.947113 13.34 283.019012 23.629999 283.217194 24.450001 283.322998 11.4 283.457306 11.24 283.560211 11.61 283.613708 12.17 284.019409 14.52 284.189514 12.97 284.290314 12.66 284.355194 11.16 284.390808 11.57 284.577393 10.76 284.767487 10.64 284.934906 23.610001 285.010803 10.51 285.473114 12.43 285.538208 22.76 285.8284 10.64 285.997498 12.17 286.415588 10.34 286.916992 11.34 287.14679 11.24 287.249603 11.0 287.314911 23.83 287.674591 10.55 287.725586 25.74 288.108795 11.18 288.14209 12.15 288.252899 11.97 288.281586 14.35 288.63559 11.29 288.6828 22.540001 289.0224 12.59 289.303589 14.17 289.373688 11.93 289.516815 13.05 289.581604 11.46 289.697906 10.74 289.745789 12.04 289.917694 13.98 290.003113 12.51 290.045685 12.43 290.390808 12.56 290.508698 10.76 290.542786 12.32 290.627197 11.37 290.950409 36.400002 291.377686 12.76 291.649689 12.23 291.757812 11.3 292.484497 22.49 292.782104 11.77 293.00119 24.09 293.05719 10.78 293.223389 11.18 293.282104 11.37 293.752197 9.87 293.869202 23.27 294.041412 14.08 294.099213 11.44 294.472809 11.56 294.6521 10.81 295.321686 11.01 295.638214 11.29 295.832703 13.6 295.871399 24.959999 295.9245 187.059998 296.056305 22.860001 296.239594 23.43 296.291992 15.52 296.463715 10.64 296.719604 14.62 296.779205 24.16 296.908813 22.290001 297.046112 137.919998 297.137207 215.039993 297.184906 1173182.125 297.23999 39835.078125 297.281189 3643.73999 297.834503 11.62 297.976288 11.62 298.070496 10.99 298.188293 4927.919922 298.277191 12.2 298.310089 33.799999 298.345703 51.669998 298.457611 251.820007 298.584503 11.29 298.712006 12.35 298.845703 10.68 298.908295 12.24 299.013794 10.16 299.06189 5639.97998 299.291107 12.41 299.410889 10.87 299.519012 11.31 299.615204 11.97 299.65979 12.53 299.923096 13.71 300.063385 84.650002 300.233093 12.57 300.32251 11.72 300.372406 10.99 300.448914 11.53 300.529297 10.7 300.818512 12.92 301.097992 26.57 301.235809 11.85 301.334503 11.0 301.573608 13.11 302.005005 12.23 302.785706 11.42 302.844513 13.38 302.956512 12.38 303.409607 12.47 303.447906 10.46 303.628815 12.37 303.677887 24.129999 303.732697 12.14 304.664886 11.31 304.723907 12.71 304.821411 11.8 305.042206 11.51 305.261108 11.11 305.447998 11.84 305.744202 37.169998 306.208893 13.35 306.616913 10.75 306.697205 11.51 306.765594 23.129999 306.82959 11.05 306.918304 13.15 306.950104 11.9 306.998901 11.52 307.147003 11.89 307.339203 11.15 307.436401 13.12 307.565613 12.31 307.691803 11.03 307.755188 11.47 307.879913 25.25 307.933289 13.2 307.98349 12.14 END IONS BEGIN IONS TITLE=CCMSLIB00013935060 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Exemestane_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 INCHIAUX=BFYIZQONLCFLEV-DAELLWKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935060 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935060 SCANS=1279 43.017799 11610.339844 55.017799 16382.780273 55.054199 17790.380859 57.069698 4942.879883 67.054199 19402.189453 69.069702 11398.780273 77.038803 6407.560059 79.054199 148888.234375 81.069801 55588.671875 83.049103 15727.719727 83.085403 6170.25 91.054199 73653.679688 93.069901 453014.78125 95.049103 9805.419922 95.085503 58662.601562 97.064796 130380.789062 105.069901 278098.625 107.049103 9323.030273 107.085503 284650.6875 109.064796 28897.259766 109.101097 25435.580078 111.080498 7674.919922 115.054604 4799.339844 117.07 19709.910156 119.085602 86920.25 121.064903 492579.6875 121.101196 893180.875 123.080498 33065.769531 123.116798 14619.780273 125.0961 4677.779785 129.070007 40830.0 131.085602 157663.875 133.064896 39485.429688 133.101303 68812.367188 135.044098 10384.69043 135.080505 243644.296875 135.116898 38465.519531 137.059601 5192.02002 137.096207 21224.150391 143.085693 39132.871094 145.065002 56709.371094 145.101303 241639.265625 147.080597 205655.4375 147.116898 72479.242188 149.096207 599011.6875 151.111801 6249.589844 157.101303 13296.400391 158.0728 4880.810059 159.080597 95089.578125 159.117004 11622.429688 161.060104 6141.950195 161.096207 162764.25 161.132507 11287.139648 163.075607 5201.850098 163.111893 70313.921875 169.101303 7195.689941 171.080597 31746.75 171.117004 91388.078125 172.088303 5272.640137 173.096207 85161.140625 175.0755 20413.289062 175.111801 19114.330078 177.127594 11554.80957 185.096298 159955.328125 187.111893 67691.757812 189.127594 30970.519531 195.080597 7694.27002 195.116898 4840.529785 195.996002 41729.109375 197.096207 26820.320312 199.111893 29755.820312 201.091507 5553.22998 201.127502 22728.730469 209.096298 18717.830078 209.132797 4676.22998 211.111893 25687.039062 213.127594 12582.05957 215.106995 6547.580078 222.104202 5333.700195 223.112 35685.820312 224.119705 6109.660156 225.127502 11817.610352 227.143097 7709.140137 237.127594 38744.351562 238.1353 4473.939941 239.143295 35264.351562 250.135406 5639.439941 251.143295 17330.550781 253.158905 31462.259766 255.174606 6067.939941 264.151306 9871.219727 279.174713 85916.921875 297.185211 23359.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013935061 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Exemestane_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 INCHIAUX=BFYIZQONLCFLEV-DAELLWKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935061 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935061 SCANS=1280 41.038601 7877.620117 43.0177 24874.919922 43.0541 4827.359863 52.917702 13619.860352 52.9193 12943.389648 53.038601 2993.870117 55.0177 38141.589844 55.0541 53461.390625 57.033401 2262.330078 57.069698 5844.700195 65.038597 3093.709961 67.0541 48927.339844 69.033401 5968.22998 69.069702 17116.25 71.049103 2738.800049 77.038498 22547.880859 79.0541 316857.5625 81.069702 74520.632812 83.049004 15453.870117 83.085503 3746.199951 91.0541 194657.375 93.069801 719654.6875 95.049004 31030.199219 95.085403 69776.75 97.064697 114560.898438 103.054199 7660.680176 105.069801 407483.84375 107.049103 22719.740234 107.085403 374485.25 109.064697 41468.308594 109.101097 20138.890625 111.080299 5049.049805 115.054298 16858.050781 116.061996 7201.819824 117.069901 57474.109375 119.085503 138003.734375 121.064796 585155.3125 121.101097 506924.875 123.080399 27638.25 123.116798 4674.220215 128.062103 13234.879883 129.069901 65377.25 130.077698 16254.790039 131.085495 151396.890625 132.057007 14326.379883 133.064804 39205.078125 133.101196 58777.230469 135.044006 8089.029785 135.080399 209201.015625 135.116806 18361.669922 137.059799 2344.340088 137.0961 12681.230469 141.069901 7656.899902 142.077805 11836.839844 143.085602 55262.160156 144.0569 4038.830078 144.093307 2627.850098 145.064896 66197.039062 145.101196 170257.953125 146.072601 12999.580078 147.080399 186068.09375 147.116806 40394.308594 149.0961 241209.6875 151.111603 2203.850098 155.085602 8806.370117 156.093506 9714.790039 157.064804 4149.620117 157.101196 20225.839844 158.072693 21259.900391 159.080505 101989.4375 159.116898 11859.660156 160.087997 2651.100098 161.060394 3158.699951 161.0961 129786.0625 161.131897 3618.100098 163.111801 28060.070312 165.070206 3174.98999 166.078003 2035.02002 167.085602 5695.509766 169.101196 11845.950195 170.072693 6241.609863 171.080505 36870.691406 171.116806 37339.308594 172.088303 14373.540039 173.0961 64708.988281 175.0755 7428.47998 175.111694 10431.160156 177.127594 3996.459961 179.0858 6113.359863 180.093307 2528.370117 181.101303 5711.72998 182.0728 3109.899902 183.080399 5231.680176 183.117096 3759.679932 184.088394 3943.899902 185.096207 124847.921875 187.111801 28435.150391 189.127502 6787.470215 193.101196 5952.580078 195.080505 11697.769531 195.117004 5791.450195 195.996002 30998.960938 196.088303 6823.049805 197.096207 25228.509766 198.104095 3372.550049 199.111801 19308.339844 201.090805 2345.5 201.127304 3714.320068 204.093796 2199.72998 205.101501 3417.330078 206.108795 2007.930054 207.116699 2792.350098 208.088303 10412.360352 209.096207 20281.619141 209.132599 4444.120117 210.103806 6745.879883 211.111801 19684.460938 213.127396 7035.220215 219.117203 3182.360107 221.0961 2666.389893 221.132797 2428.580078 222.104202 11037.5 223.111893 21777.580078 224.119598 6660.370117 225.127304 7248.27002 235.111801 5564.649902 236.119598 4892.830078 237.127594 15775.94043 238.135696 4301.299805 239.143295 7313.899902 249.127594 6849.290039 250.1353 2723.280029 251.143295 7356.799805 253.158997 6487.319824 264.151306 5059.490234 279.1745 7482.549805 END IONS BEGIN IONS TITLE=CCMSLIB00013935062 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Exemestane_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 INCHIAUX=BFYIZQONLCFLEV-DAELLWKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935062 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935062 SCANS=1281 41.038502 12974.049805 43.0177 33662.261719 43.0541 5848.930176 51.022999 5053.459961 52.917599 9904.900391 52.919102 15506.740234 53.038601 5732.819824 55.017799 49496.140625 55.0541 100611.367188 57.033401 3101.560059 57.069698 4806.490234 65.038498 8492.80957 67.0541 83371.179688 69.033401 7517.089844 69.069702 16589.859375 71.049103 2592.76001 77.038498 66866.421875 79.0541 459803.90625 80.061996 4023.919922 81.069801 80661.992188 83.049103 13635.030273 91.054199 417844.90625 93.069801 732261.4375 95.049103 89043.992188 95.085403 59266.28125 97.064697 85491.882812 103.054199 26175.75 104.061996 2468.800049 105.044701 11765.69043 105.069901 500779.84375 106.077904 3260.080078 107.049103 38959.191406 107.085503 321663.40625 109.064796 51972.140625 109.101097 10245.900391 111.080498 2688.209961 115.054298 51729.578125 116.062103 19391.880859 117.069901 99265.21875 119.060303 5536.450195 119.085602 151928.34375 121.064796 538104.4375 121.101196 200842.859375 123.080498 18465.039062 128.062103 40280.730469 129.069901 78443.640625 130.077805 33519.878906 131.049301 7023.02002 131.085602 111332.242188 132.057007 38909.53125 133.064896 29475.060547 133.101196 41554.421875 135.044006 5197.470215 135.080505 123171.921875 135.116898 6213.02002 137.096207 5361.879883 141.070007 21535.519531 142.077805 30435.160156 143.085602 48855.601562 144.057098 12663.019531 144.093399 4094.689941 145.064896 70792.367188 145.101303 85278.1875 146.072693 29313.0 147.080505 98966.46875 147.116898 14735.259766 149.096207 73749.570312 152.062302 4974.819824 153.069901 5070.799805 154.077896 5885.540039 155.085602 14464.55957 156.093597 10398.129883 157.064896 8013.529785 157.101303 19144.869141 158.0728 39149.238281 159.080597 73476.21875 159.116898 5509.700195 160.088303 4244.060059 161.096207 64125.171875 163.111893 8785.570312 165.070099 11040.599609 166.077805 6737.089844 167.085693 8603.269531 168.001007 15033.990234 168.093597 2674.639893 169.065002 4083.850098 169.101303 9492.469727 170.0728 12551.389648 171.080597 32437.359375 171.116898 11097.969727 172.088303 19403.560547 173.096207 32248.189453 175.111801 3660.129883 178.077896 5745.25 179.085693 11160.540039 180.093399 4814.649902 181.064896 6269.939941 181.101395 6224.25 182.072693 6499.169922 183.080597 7693.069824 184.088501 6512.299805 185.096298 73974.242188 187.111893 7022.819824 190.078293 2571.169922 191.085907 3487.209961 192.093399 3103.889893 193.101395 6596.589844 194.0728 3429.699951 194.108994 2874.570068 195.080597 14436.650391 195.116806 3709.080078 195.996002 12359.240234 196.088394 9101.929688 197.096298 15016.669922 198.104095 3626.659912 199.111893 7308.799805 203.085495 2803.409912 204.093704 2483.669922 205.101501 4630.060059 206.109299 2425.070068 207.080994 2648.26001 207.117096 3085.870117 208.088501 12589.419922 209.096298 17467.630859 210.103897 5302.939941 211.111893 9339.629883 221.096405 5548.240234 222.104294 9349.320312 223.112 11175.700195 224.119797 3049.48999 225.127701 3011.409912 235.112 6212.72998 236.119705 3070.530029 237.127502 3664.669922 249.127899 5660.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935063 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Exemestane_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 INCHIAUX=BFYIZQONLCFLEV-DAELLWKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935063 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935063 SCANS=1282 41.038502 19322.029297 43.0177 39178.871094 43.0541 5028.069824 51.0229 10564.019531 52.917599 11974.75 52.919201 15032.849609 53.038502 10989.05957 55.0177 52220.050781 55.0541 131935.1875 57.033401 2742.409912 57.069698 2591.030029 65.038399 22452.609375 67.0541 106344.546875 69.033302 6977.97998 69.069702 12428.889648 77.038399 155994.203125 78.046402 4600.149902 79.0541 536117.5 80.061897 8851.610352 81.069702 74848.820312 83.049004 10889.30957 91.0541 691298.4375 92.061996 5121.689941 93.069702 568805.1875 94.041298 2786.179932 95.049004 208346.765625 95.085403 39902.539062 97.064697 54836.101562 103.0541 60055.761719 104.061996 8076.77002 105.044601 30218.089844 105.069801 503503.96875 106.077698 5160.470215 107.049004 50645.558594 107.085403 192242.21875 109.064697 50565.050781 109.100998 3709.949951 115.054199 112944.070312 116.061996 35858.859375 117.069801 110547.921875 119.060204 6481.879883 119.085503 114986.429688 121.064796 394859.9375 121.101097 60328.738281 123.080399 9287.459961 127.054199 3544.679932 128.062103 79145.8125 129.069901 85672.53125 130.077698 40242.671875 131.049194 21089.810547 131.085495 64488.789062 132.057007 57403.28125 133.064804 19640.550781 133.101196 22082.630859 135.044205 2334.439941 135.080505 53047.898438 140.990005 6502.390137 141.069901 40315.261719 142.077805 42650.839844 143.085602 31253.589844 144.057007 21472.410156 144.093307 4189.240234 145.064896 71579.890625 145.101196 31750.359375 146.072693 34451.871094 147.080505 37327.070312 147.116898 4024.399902 149.0961 20487.230469 152.062195 11164.990234 153.069901 11698.929688 154.077805 9713.950195 155.060806 4715.330078 155.085602 15415.150391 156.093506 8466.269531 157.064804 14394.339844 157.101303 11029.240234 158.072693 43643.570312 159.080505 39433.300781 160.088394 3120.300049 161.096207 21536.160156 165.070007 23522.339844 166.077698 9693.570312 167.085602 9823.910156 168.001007 15628.959961 168.093307 2650.090088 169.065002 9769.110352 169.101196 5754.870117 170.072693 13494.540039 171.080505 24236.150391 171.116806 2869.120117 172.088303 15894.040039 173.096207 12137.040039 178.077896 11121.669922 179.085693 15554.320312 180.093399 5023.029785 181.064896 12802.879883 181.101303 4941.129883 182.0728 7258.589844 183.080597 9369.280273 184.088501 4769.009766 185.096298 35983.011719 189.070206 3481.850098 190.078094 3772.52002 191.085693 5811.5 192.093704 4331.680176 193.101303 6295.580078 194.0728 5808.680176 195.080597 15637.860352 196.088303 7671.700195 197.096298 8416.330078 203.085602 5492.72998 204.093597 2381.600098 205.101303 3747.679932 207.080704 6516.589844 208.088501 10834.889648 209.096298 12136.799805 210.103699 2519.76001 211.112106 3162.290039 221.096405 6797.629883 222.104294 4802.830078 223.112 5105.549805 235.112106 3251.689941 END IONS BEGIN IONS TITLE=CCMSLIB00013935064 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Exemestane_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 INCHIAUX=BFYIZQONLCFLEV-DAELLWKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935064 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935064 SCANS=1283 41.038399 24585.609375 43.0177 40670.070312 43.0541 3711.219971 50.015099 3325.159912 51.0228 22731.449219 52.9174 9040.419922 52.918999 18185.480469 53.038399 18456.099609 55.0177 48270.960938 55.054001 138534.359375 57.033401 2608.27002 65.038399 53341.378906 67.054001 110657.09375 69.033302 5887.819824 69.069702 7374.540039 77.038399 276313.09375 78.046204 9725.790039 79.054001 522075.4375 80.061897 12707.330078 81.033302 2583.840088 81.069702 57551.25 83.049004 7397.830078 89.038597 2298.800049 90.839699 2207.669922 91.0541 873317.5625 91.269501 2256.909912 92.061897 9109.040039 93.069702 346747.5625 94.041199 4568.939941 95.049004 362743.1875 95.085403 22752.740234 97.064697 29517.910156 102.046303 4225.700195 103.0541 95042.421875 104.061897 16314.269531 105.044601 54774.570312 105.069801 396729.6875 106.077599 4773.259766 107.049004 49612.441406 107.085403 84513.15625 108.0569 2212.26001 109.064697 37136.441406 115.0541 173301.4375 116.061897 50970.25 117.069801 89630.148438 119.049202 2725.439941 119.060204 5076.22998 119.085503 63513.78125 120.056999 2679.350098 121.064697 236348.15625 121.101097 13782.730469 123.080399 3747.540039 127.054298 6604.680176 128.061996 112390.953125 129.069794 86385.851562 130.077698 32166.230469 131.049103 46780.679688 131.085495 30831.830078 132.0569 57280.160156 133.064697 12314.730469 133.101105 8182.419922 135.080399 16459.910156 140.990097 13278.570312 141.069794 56921.78125 142.077698 40069.570312 143.085495 16371.719727 144.057007 24234.070312 144.093399 2545.139893 145.064804 66769.453125 145.101196 9478.360352 146.072601 23647.140625 147.080399 11065.660156 149.0961 4307.419922 152.062103 18383.730469 153.069901 19867.509766 154.077805 8874.839844 155.060593 7053.620117 155.085602 12594.950195 156.093506 4573.700195 157.064804 22802.75 157.101105 4049.570068 158.072693 29734.740234 159.080505 17130.439453 161.096207 5110.319824 165.070007 37170.398438 166.077805 10406.339844 167.085693 8922.169922 168.001099 4207.140137 168.057205 2749.370117 168.093094 1830.76001 169.064804 14564.570312 169.100998 2851.689941 170.072601 9400.25 171.080505 14318.629883 172.088303 7117.02002 173.096298 3913.98999 178.077805 17207.789062 179.085693 16243.080078 180.093399 3190.120117 181.064896 18023.910156 181.101196 3140.560059 182.072601 6567.640137 183.080505 7871.359863 184.088303 2917.919922 185.096207 13189.700195 189.070007 5639.100098 190.077896 4450.799805 191.085693 7148.450195 192.093399 3772.709961 193.101105 4268.649902 194.072906 5915.310059 195.080597 12898.860352 196.088394 3211.540039 197.096298 3691.689941 202.077805 4278.609863 203.0858 5686.279785 205.101501 2752.040039 207.080704 6674.120117 208.088394 6413.899902 209.096207 5858.740234 219.080902 1948.27002 221.096298 4702.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013935065 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Exemestane_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 INCHIAUX=BFYIZQONLCFLEV-DAELLWKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935065 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935065 SCANS=1284 50.014999 8972.969727 51.0228 69283.40625 53.038399 18283.320312 55.0177 33612.769531 55.054001 78275.742188 63.0229 5441.580078 65.038399 97208.75 67.054001 75339.273438 69.033302 4578.990234 69.069702 6193.930176 77.038399 285546.5 78.046204 21268.039062 79.054001 375990.03125 80.061897 7227.919922 81.033302 2304.110107 81.069702 47506.128906 83.049004 7318.290039 89.038498 8976.889648 91.0541 603938.8125 92.061996 4873.680176 93.069702 379606.53125 94.041199 5008.149902 95.049004 313859.625 95.085403 26328.679688 97.064697 41864.660156 102.046303 10175.549805 103.0541 76630.75 104.061996 10553.849609 105.044601 49390.980469 105.069801 321750.71875 107.049004 35201.800781 107.085403 150038.25 109.064697 32947.601562 109.101097 4023.419922 115.0541 174957.890625 116.061996 30704.070312 117.069801 69805.132812 119.049301 2691.719971 119.060204 4376.700195 119.085503 76668.046875 121.064697 282366.21875 121.101097 95696.992188 123.080399 8663.160156 126.046303 2502.310059 127.054298 9407.669922 128.061996 103571.257812 129.069794 69348.859375 130.077698 21993.550781 131.049194 40789.378906 131.085495 54974.089844 132.057007 33341.328125 133.064804 16742.449219 133.101105 19068.109375 135.080505 56560.320312 135.116806 2736.310059 137.096405 2406.600098 139.054306 4258.5 140.990097 2522.620117 141.069901 47355.058594 142.077805 23773.339844 143.085602 23915.320312 144.057098 14789.269531 145.064896 62586.761719 145.101196 40568.011719 146.072693 17826.060547 147.080505 46446.371094 147.116898 7133.180176 147.664505 15678.650391 147.674896 33955.351562 147.696701 26380.279297 147.705399 22983.599609 147.713394 8646.169922 149.096207 39506.570312 152.062103 26357.0 153.069901 16124.80957 154.077805 5457.899902 155.060593 7677.709961 155.085602 9906.730469 156.093506 5492.220215 157.064896 14203.209961 157.101303 8759.0 158.072693 24797.230469 159.080505 36638.480469 159.116806 2486.439941 161.096207 32054.560547 163.111801 4484.129883 165.070007 38340.46875 166.077698 6732.569824 167.085693 7380.069824 168.001007 3359.600098 169.064896 10168.700195 169.101303 5218.259766 170.072693 8076.660156 171.080505 19202.769531 171.117004 6337.52002 172.088394 10486.580078 173.096207 16509.220703 176.062302 2614.389893 177.069901 2397.27002 178.077896 17015.400391 179.085693 11420.849609 180.093399 3242.830078 181.065002 11482.919922 181.101501 3531.5 182.072693 5686.5 183.080597 6013.399902 184.088501 3670.110107 185.096298 40091.609375 187.111893 4767.799805 189.070099 7462.620117 190.078094 4209.819824 191.0858 5906.330078 192.093506 2828.320068 193.101303 4713.279785 194.072906 4712.060059 195.080704 12294.05957 195.996002 3828.0 196.088501 5049.540039 197.096298 8829.759766 199.112198 3940.699951 202.077896 5768.919922 203.085495 4214.75 205.101593 2895.649902 207.080704 4577.439941 208.088501 8816.849609 209.096405 10764.799805 210.103699 2794.25 211.112 5651.390137 221.096298 4235.350098 222.104294 5953.810059 223.112106 7230.069824 235.111893 3570.77002 237.127808 2413.429932 249.127808 3849.820068 END IONS BEGIN IONS TITLE=CCMSLIB00013935066 PEPMASS=372.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tamoxifen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935066 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935066 SCANS=1285 40.005299 18.450001 40.048901 15.96 40.089901 16.82 40.098099 20.67 40.1045 19.15 40.1101 17.4 40.1194 16.65 40.136398 16.07 40.162399 14.9 40.177799 17.34 40.183498 34.82 40.2108 16.01 40.2813 15.21 40.284901 17.02 40.296101 14.37 40.300999 15.47 40.301899 18.02 40.302601 17.139999 40.322701 15.01 40.325802 16.610001 40.327999 15.03 40.342602 17.59 40.3601 15.39 40.369499 15.45 40.391201 32.439999 40.398701 17.73 40.399799 17.82 40.402599 15.83 40.4062 15.28 40.423599 16.34 40.4291 15.73 40.431801 19.9 40.456001 16.040001 40.497101 14.89 40.498199 16.0 40.5588 16.379999 40.569698 15.63 40.573601 15.93 40.580101 18.74 40.588001 16.790001 40.592098 18.860001 40.593601 14.57 40.599098 16.440001 40.613098 20.67 40.6394 16.110001 40.642799 17.959999 40.6619 17.530001 40.665001 16.5 40.705502 15.41 40.709702 17.530001 40.747101 20.440001 40.75 17.290001 40.783901 15.06 40.842899 19.52 40.848801 16.299999 40.850601 16.530001 40.881802 17.18 40.902199 15.9 40.909401 16.700001 40.917999 16.24 40.926201 19.66 40.947899 15.66 40.980099 138.899994 40.994202 17.4 41.005199 15.27 41.010101 31.459999 41.0387 42.02 41.043598 15.67 41.078999 16.73 41.113701 15.95 41.115398 16.049999 41.132099 32.82 41.155399 37.790001 41.184898 16.799999 41.209099 18.17 41.2099 16.969999 41.221802 17.059999 41.2229 16.389999 41.2234 16.49 41.230598 15.39 41.246601 16.75 41.257599 1155.47998 41.275902 16.35 41.2817 16.209999 41.297501 17.690001 41.306301 17.48 41.307098 20.139999 41.311001 19.549999 41.316799 17.58 41.318298 17.129999 41.325699 15.72 41.335499 1369.469971 41.3797 16.23 41.4217 16.84 41.425098 20.690001 41.434299 17.48 41.451801 20.059999 41.4604 15.48 41.465801 16.17 41.483898 13.89 41.5089 16.49 41.527199 17.0 41.539398 15.27 41.548801 17.370001 41.552399 1091.849976 41.5672 17.33 41.572102 15.7 41.573002 15.69 41.601299 14.36 41.611301 14.58 41.616199 16.49 41.623199 18.040001 41.635502 15.56 41.642101 16.1 41.715801 16.030001 41.735298 16.360001 41.753502 16.35 41.7565 15.91 41.766499 17.440001 41.801998 18.76 41.811199 15.27 41.814701 15.22 41.863499 319.51001 41.881199 17.059999 41.882401 16.1 41.948601 15.28 41.950001 15.68 41.9562 16.75 41.987598 19.65 41.993 17.280001 41.994999 18.15 41.9981 25.26 42.019501 17.879999 42.025398 14.75 42.033699 3938.550049 42.057598 15.67 42.071999 17.43 42.087101 18.219999 42.091599 18.219999 42.097698 17.48 42.108898 13.65 42.112202 36.560001 42.145901 15.9 42.153702 16.1 42.1679 15.99 42.229198 18.68 42.2631 15.32 42.295502 16.209999 42.301102 16.18 42.303001 17.07 42.318901 15.43 42.322498 18.57 42.331001 16.52 42.3508 17.32 42.363499 16.26 42.385601 19.440001 42.387001 18.42 42.388199 16.440001 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262.507507 19.83 262.673004 17.870001 262.794495 19.57 263.223694 38.049999 263.305511 16.83 263.73819 17.66 264.211914 17.309999 264.373901 18.09 264.414307 17.940001 264.868896 39.560001 265.493011 17.219999 265.531403 17.76 265.652893 19.0 265.838287 18.950001 265.935211 18.52 266.165405 17.889999 266.322815 17.969999 266.439911 17.66 266.889893 17.969999 267.268585 69.610001 267.497986 35.939999 267.747894 37.369999 267.832092 17.1 268.085388 19.389999 268.263794 1138.619995 268.341614 18.49 268.55719 18.6 268.599304 19.290001 268.719604 20.4 269.025787 52.16 269.26709 3233.110107 269.353088 25.48 269.547394 20.299999 269.572113 17.700001 269.673889 19.73 269.712189 18.969999 270.177887 17.85 270.964996 19.030001 271.263306 17.290001 271.388306 38.029999 271.666687 17.75 271.797607 17.83 271.915009 19.59 271.978302 19.25 272.223785 18.82 272.363708 37.139999 272.437195 17.17 272.727814 85.239998 272.9599 15.17 273.012207 21.139999 273.338013 16.700001 273.488892 17.66 273.522186 34.639999 273.624512 36.959999 274.340515 16.52 274.683289 19.77 274.890198 21.120001 275.156311 18.120001 275.612915 19.43 275.770203 17.049999 275.8349 18.799999 276.455811 18.6 276.637512 19.809999 276.721313 18.91 276.864502 21.23 276.895111 20.17 276.973602 17.59 277.03241 18.190001 277.059113 68.419998 278.036407 18.610001 278.10791 18.16 278.221893 35.169998 278.489197 21.02 278.524811 16.18 278.582001 18.51 278.680389 18.59 278.750702 17.690001 278.911591 22.950001 279.285614 17.860001 279.465912 17.780001 279.482086 19.870001 279.607605 18.620001 279.700806 21.02 279.922913 16.1 280.139008 18.129999 280.396088 18.65 280.600189 24.450001 280.653198 17.879999 280.758606 21.65 280.808289 19.6 281.208191 21.59 281.838593 17.52 282.098785 20.690001 282.256409 16.639999 282.318512 18.809999 282.362701 18.67 282.618195 1807.569946 283.009399 18.1 283.190308 33.82 283.264313 1338.609985 283.325714 20.799999 283.601593 19.6 283.861603 19.25 284.061005 20.59 284.322998 37.240002 284.550415 16.709999 285.011292 86.209999 285.708405 18.6 285.930603 21.139999 286.010193 346.720001 286.463196 19.25 286.790894 19.040001 287.00769 67.080002 287.174713 20.610001 287.549103 21.74 287.585388 19.209999 287.884796 19.92 288.124603 18.200001 288.356598 28.84 288.418793 18.82 288.719391 18.68 288.986206 23.92 289.063507 17.57 289.443909 16.129999 289.523804 20.139999 290.147095 37.900002 290.562897 19.34 290.57901 23.5 290.983887 17.57 291.102386 20.379999 291.213104 17.6 291.735687 18.209999 291.870087 17.51 292.412292 18.809999 293.416107 18.219999 293.503601 18.940001 293.587189 19.07 293.851013 37.369999 294.467987 16.780001 294.576385 17.57 294.707397 87.599998 294.90329 18.139999 295.305603 17.58 295.387695 18.26 295.773285 18.370001 295.972687 20.299999 296.716705 18.74 296.753906 19.299999 296.881409 18.559999 296.90921 920.119995 297.259308 17.4 297.31189 20.07 297.382812 18.92 297.453094 17.93 297.543213 22.0 297.7229 17.34 297.848694 17.35 298.135498 255.520004 298.286285 18.48 298.467804 19.219999 298.557007 18.139999 298.874603 19.459999 298.901215 16.969999 299.037415 20.1 299.142914 1097.02002 299.937408 20.530001 300.05191 56.66 300.093414 18.16 300.148102 2980.22998 300.312805 20.49 300.4953 17.559999 300.742401 20.139999 300.854401 479.470001 301.167603 16.99 301.288788 152.059998 302.157196 19.58 302.548798 18.52 302.834808 17.209999 302.943695 17.9 302.978699 20.620001 303.311005 17.74 303.841187 19.209999 303.951691 18.120001 304.977112 18.969999 305.191895 20.690001 305.40979 21.040001 305.450897 19.610001 305.476013 34.459999 305.591797 19.549999 305.908997 17.85 306.051514 19.030001 306.123413 21.540001 306.287415 16.639999 306.445007 22.73 306.519287 18.459999 306.583405 16.01 307.314392 18.59 307.444611 18.82 307.845001 18.610001 307.946686 20.969999 309.314789 20.530001 309.408295 20.24 309.760315 17.4 309.972504 40.049999 310.048615 21.34 310.186798 18.75 310.2229 21.93 310.394989 19.58 310.576813 24.15 310.598114 16.870001 310.966003 20.74 311.104401 18.0 311.229187 18.26 311.282013 17.889999 311.323608 19.4 312.423004 17.280001 313.13559 17.049999 313.390808 17.26 313.737213 19.17 313.84079 22.940001 313.922394 19.16 314.729706 18.23 314.827789 18.360001 314.856903 18.02 315.436005 22.65 315.492706 21.6 315.993286 18.450001 316.146912 19.18 316.22879 19.190001 316.345093 18.33 316.597809 15.69 317.014709 21.57 317.336792 1578.300049 317.372101 18.559999 317.449707 37.669998 317.549896 17.620001 317.901489 17.809999 317.96991 19.76 318.452301 857.0 318.540894 18.02 318.67691 18.51 319.264587 17.98 319.299805 499.709991 319.477295 18.58 319.957092 16.43 319.988403 19.290001 320.7323 17.040001 321.173401 18.66 321.307098 18.719999 321.444885 19.790001 321.648712 16.98 322.366302 19.08 322.682892 21.370001 322.772003 16.15 322.791412 17.42 322.852386 16.280001 323.496307 17.41 324.05249 16.959999 324.291412 16.120001 325.262695 19.34 325.453491 17.98 325.515411 19.209999 325.858093 21.530001 326.363586 17.549999 326.597992 19.76 326.882996 18.879999 326.971405 19.25 327.174286 43790.289062 327.46759 18.07 327.924988 19.74 328.188202 18.219999 328.289886 19.75 328.359711 17.889999 328.770386 18.51 330.413788 18.82 330.913391 18.219999 331.085907 17.18 331.144501 19.200001 332.176788 17.309999 332.277496 18.889999 332.665985 21.08 333.179108 19.34 333.377197 18.51 333.415588 17.309999 334.003113 19.84 334.174805 20.93 334.280396 19.75 335.168213 17.84 335.458405 17.18 336.243988 16.93 336.325806 190.710007 336.386108 40.43 336.837891 37.919998 337.042297 36.200001 337.157104 21.09 337.180298 20.190001 337.605286 17.9 338.170288 19.82 338.24469 18.290001 338.284912 17.41 339.075287 20.17 339.711212 20.33 339.7453 18.16 340.543213 19.5 340.682404 18.65 340.947205 17.469999 341.053314 19.16 341.084015 18.24 341.982391 19.040001 342.11969 20.01 342.205994 18.959999 343.563812 17.67 343.964813 20.27 345.383087 17.77 345.564087 1207.290039 346.05011 21.23 346.67691 34.970001 346.855286 23.360001 346.940887 16.52 347.016998 36.57 347.24939 19.82 347.75589 19.82 348.584015 17.459999 348.639008 17.629999 348.884491 16.58 348.919312 18.67 349.024506 17.75 349.180298 21.719999 349.403503 18.690001 350.233185 19.09 350.410187 39.830002 350.541992 16.43 351.238892 20.59 351.631805 21.889999 351.787109 17.83 351.88681 18.59 352.145294 19.93 352.207886 36.32 352.312012 18.57 353.087097 18.25 353.157806 41.209999 353.521515 17.83 354.008514 20.440001 354.333191 153.570007 354.825989 22.17 355.321014 141.339996 355.432709 20.1 356.071198 611.070007 356.205994 18.719999 356.76239 21.969999 356.886414 324.48999 357.069885 51.099998 357.80899 21.42 358.272705 17.18 358.350311 17.950001 358.394501 20.17 359.57019 21.309999 359.877197 20.34 359.954407 17.99 360.361694 19.690001 360.62149 18.129999 360.835297 18.219999 361.149414 20.98 361.404999 40.130001 361.886597 18.67 362.118713 16.209999 362.223389 18.33 362.408997 18.389999 362.922913 21.74 363.149689 18.440001 363.542694 19.379999 364.002991 22.870001 364.190002 17.75 364.536407 17.99 364.859497 19.09 365.09079 18.639999 365.452087 20.719999 365.743805 20.75 366.12619 17.84 366.373596 41.25 366.584595 18.370001 366.669006 611.830017 366.8573 18.77 366.988586 18.1 367.014313 61.110001 367.404999 18.35 367.854095 19.969999 368.398102 18.120001 368.498199 17.24 368.743286 19.940001 368.891205 22.049999 369.775513 40.580002 369.992493 20.15 370.465302 3332.26001 370.979187 18.99 371.286804 16.49 371.317902 46.02 371.411713 20.809999 371.588715 21.549999 372.17569 280.720001 372.232208 5172525.0 372.289886 1157.410034 372.345795 1423.22998 372.471008 19.57 372.688904 17.549999 373.1091 20.4 373.235291 37277.71875 374.014587 3062.550049 374.119812 727.090027 374.324005 17.07 376.464203 19.209999 376.927185 17.530001 378.447998 17.469999 378.724915 18.68 379.001587 17.620001 379.380493 19.610001 379.701508 19.889999 380.805786 22.17 381.060486 22.17 381.345093 39.59 381.639587 17.73 382.122589 20.559999 382.520813 18.26 382.938904 17.83 END IONS BEGIN IONS TITLE=CCMSLIB00013935067 PEPMASS=372.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tamoxifen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935067 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935067 SCANS=1286 39.9995 15.59 40.026299 21.75 40.038799 15.79 40.051498 18.5 40.067501 14.96 40.0746 15.11 40.126598 16.309999 40.151199 15.35 40.173401 17.27 40.174999 17.17 40.195202 17.450001 40.2234 16.610001 40.235699 16.379999 40.243198 18.540001 40.286499 15.62 40.297699 331.929993 40.306499 18.629999 40.316898 14.04 40.334301 16.209999 40.335499 17.0 40.364601 16.549999 40.413898 15.29 40.465599 12.76 40.4743 20.23 40.480598 17.290001 40.487999 15.69 40.489101 17.51 40.491901 17.559999 40.5107 15.92 40.536098 14.5 40.551102 18.66 40.554501 15.2 40.566799 19.74 40.579899 17.030001 40.582199 15.74 40.5905 15.4 40.6007 17.34 40.6119 17.0 40.6231 17.27 40.6241 14.88 40.634399 17.5 40.6422 18.4 40.6581 15.51 40.710201 15.59 40.738201 16.27 40.747601 15.6 40.753201 17.629999 40.762402 16.23 40.771599 17.58 40.7724 16.76 40.772999 17.82 40.785999 18.01 40.867401 15.53 40.881401 15.2 40.8969 18.309999 40.9179 16.08 40.926899 18.370001 40.933998 17.059999 40.943501 17.809999 41.004398 16.290001 41.0075 16.870001 41.013699 16.43 41.032299 16.09 41.036999 15.27 41.038502 1193.77002 41.047798 15.78 41.049 16.049999 41.062302 15.6 41.073299 17.120001 41.079498 14.65 41.080502 19.23 41.084 14.47 41.087299 17.719999 41.1366 15.53 41.139702 15.79 41.154701 17.290001 41.155102 15.55 41.159801 18.4 41.203602 14.57 41.207802 16.450001 41.213902 16.48 41.2229 18.110001 41.227402 17.709999 41.2332 15.97 41.234001 16.33 41.237301 18.68 41.238899 18.030001 41.245098 18.66 41.255901 16.35 41.2981 15.54 41.307701 15.83 41.312302 14.88 41.314301 18.82 41.333199 19.26 41.34 15.31 41.343399 15.4 41.347301 18.190001 41.360802 14.32 41.413502 17.110001 41.413898 19.67 41.4245 16.4 41.448002 16.200001 41.464001 19.700001 41.469002 17.370001 41.4799 15.74 41.533798 15.62 41.547699 16.85 41.548801 17.209999 41.6096 15.82 41.616001 14.5 41.630402 16.92 41.632301 16.6 41.653999 14.18 41.658901 14.2 41.662102 17.469999 41.671902 17.16 41.7108 18.309999 41.737598 16.209999 41.739498 16.01 41.744301 16.959999 41.7542 18.17 41.796501 15.89 41.8255 32.07 41.8349 20.5 41.853699 18.209999 41.9179 15.68 41.980301 18.99 41.996101 15.42 42.0229 16.780001 42.030102 16.5 42.032101 622.150024 42.033699 34759.730469 42.035702 519.450012 42.042 33.049999 42.062599 75.440002 42.067101 17.969999 42.0863 16.719999 42.108299 17.18 42.125702 17.49 42.126801 15.14 42.138802 17.139999 42.1618 15.46 42.1647 16.43 42.165501 17.43 42.168301 22.190001 42.1758 18.620001 42.203999 20.49 42.227402 14.7 42.2738 17.23 42.296501 16.26 42.321301 14.43 42.369202 15.5 42.392101 15.81 42.429699 15.96 42.443298 16.49 42.444698 17.59 42.445301 18.67 42.458302 17.889999 42.478699 14.79 42.506001 46.919998 42.508701 18.530001 42.512199 20.08 42.516499 18.440001 42.561401 17.67 42.577599 17.950001 42.580002 16.07 42.599201 17.17 42.6105 32.509998 42.612801 16.66 42.615501 15.14 42.621201 17.530001 42.649899 15.12 42.655201 19.530001 42.656601 17.950001 42.675598 16.43 42.6777 14.27 42.691101 14.81 42.694698 17.629999 42.706402 15.56 42.709999 16.190001 42.715801 17.33 42.734501 22.360001 42.753201 18.440001 42.785 16.120001 42.793499 16.85 42.797199 18.6 42.801399 18.15 42.8069 17.209999 42.811901 16.950001 42.812401 19.09 42.814301 15.53 42.895901 15.17 42.908298 15.84 42.932301 17.43 42.950298 16.59 42.957199 16.48 42.959301 15.68 42.960899 16.219999 42.972 19.58 42.979198 16.26 42.987999 15.35 42.989899 15.82 43.009602 159.869995 43.015202 17.040001 43.017799 179.440002 43.0317 14.17 43.052399 21.85 43.0541 2503.52002 43.067902 16.84 43.1012 15.42 43.1021 16.16 43.147202 20.620001 43.151699 19.610001 43.1544 16.790001 43.161499 15.89 43.163898 16.08 43.1656 17.33 43.173302 15.19 43.177601 20.01 43.181198 16.58 43.240799 19.540001 43.258301 15.68 43.271198 15.57 43.279999 16.16 43.299301 16.370001 43.305199 19.559999 43.317299 18.459999 43.363201 16.709999 43.3657 16.549999 43.373501 15.87 43.380001 15.9 43.401501 15.3 43.422298 16.16 43.424999 15.73 43.437099 18.15 43.444401 16.389999 43.454601 17.1 43.470798 30.65 43.472099 14.19 43.485298 327.160004 43.516701 17.76 43.535702 17.67 43.5504 15.71 43.557301 16.84 43.575001 18.280001 43.579102 17.65 43.582199 16.049999 43.5923 17.32 43.613998 16.84 43.620701 19.219999 43.622101 15.75 43.627102 17.709999 43.637199 15.44 43.6451 15.81 43.648899 21.540001 43.649899 17.52 43.658798 18.0 43.665401 15.81 43.7033 17.0 43.7038 16.959999 43.7061 14.8 43.739601 14.9 43.742401 19.07 43.757 18.09 43.7649 35.130001 43.785 15.49 43.803699 16.01 43.832401 15.58 43.837299 18.870001 43.855701 16.67 43.883701 18.379999 43.889 16.940001 43.899399 15.04 43.921501 15.8 43.922401 17.709999 43.939701 15.37 43.983002 17.35 43.986401 17.51 44.004002 17.860001 44.049301 120963.179688 44.051498 1828.280029 44.052799 19.73 44.057499 198.070007 44.0672 18.51 44.1063 16.629999 44.113201 15.63 44.114498 16.48 44.152901 15.66 44.1549 17.32 44.1731 16.389999 44.179401 17.92 44.191898 16.309999 44.209999 21.92 44.2113 15.55 44.2323 17.790001 44.262699 17.190001 44.284302 17.27 44.322498 17.82 44.344101 15.12 44.3461 18.58 44.357899 15.07 44.366901 14.81 44.376202 17.48 44.4254 16.83 44.425999 17.42 44.450802 16.700001 44.4534 15.21 44.466702 17.35 44.473 17.309999 44.486198 19.08 44.489498 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20.68 323.383789 35.889999 323.594391 17.469999 323.802704 17.07 323.896393 19.450001 324.026703 17.01 324.050507 37.619999 324.103912 19.33 324.856903 177.699997 325.120392 18.67 325.806488 16.59 326.446106 19.219999 326.95929 18.049999 327.110107 19.469999 327.174896 21114.519531 327.443207 16.719999 327.664612 20.629999 327.953613 18.74 328.138 18.719999 328.386292 18.66 328.665314 40.110001 328.729797 23.309999 328.820892 18.25 329.384399 18.34 329.565704 17.450001 329.799286 34.860001 329.963287 17.639999 330.446198 17.77 330.645508 19.809999 330.764008 18.870001 331.032013 22.620001 331.123688 20.07 331.759094 18.67 331.868805 19.52 332.319397 17.73 332.385315 350.299988 332.73819 20.379999 332.800903 17.15 333.500397 17.59 333.620514 21.15 333.930511 20.41 334.123108 19.389999 334.476715 21.950001 334.82959 19.26 335.01709 18.15 335.330414 19.01 335.59491 17.219999 335.761597 17.1 335.974091 18.58 336.72699 299.100006 337.045685 18.33 337.19989 48.279999 337.338196 17.59 337.678711 16.49 337.723114 19.5 337.814087 19.610001 338.459015 16.889999 338.578705 18.01 339.522308 19.43 340.011108 18.16 340.279114 17.209999 340.591888 21.379999 340.623505 19.809999 340.821014 21.43 341.003601 41.98 341.277008 18.129999 341.69281 19.370001 342.005188 20.059999 342.261108 40.959999 342.706085 17.76 342.835785 18.309999 343.099091 18.809999 343.20929 17.66 343.256592 18.450001 343.620087 36.330002 343.935211 17.51 344.105804 17.889999 344.531708 18.92 345.169708 17.51 345.292908 17.57 345.557007 17.040001 345.865906 20.879999 345.92749 21.719999 346.075806 17.66 346.777802 22.629999 346.814514 18.67 347.089203 21.610001 347.619904 17.940001 348.117096 20.52 348.150085 18.950001 348.702393 19.1 348.947113 16.389999 349.083313 38.43 349.3479 17.780001 350.11261 18.620001 350.269501 18.32 350.459595 35.18 351.204895 17.879999 351.475311 17.860001 352.671387 19.34 352.921387 15.7 353.365387 19.27 353.617706 36.84 353.988586 22.809999 354.258087 16.51 354.343414 17.209999 355.087585 16.940001 355.427887 18.309999 356.173615 20.34 356.528992 19.76 356.824402 17.66 357.677307 20.68 357.83429 19.969999 358.674713 19.219999 358.788208 19.51 359.493286 17.940001 360.130402 18.440001 360.253601 17.139999 360.564514 20.43 360.829193 18.040001 360.9534 19.379999 361.375214 20.690001 361.585114 20.52 362.175201 22.219999 362.631989 21.9 362.862488 17.559999 363.606598 18.76 364.519104 18.51 364.645599 20.6 364.707703 16.85 364.766113 17.49 365.831604 319.730011 366.062897 18.82 366.138092 19.110001 366.802795 75.440002 367.050903 17.040001 367.1138 34.790001 367.277802 19.24 367.37619 20.48 368.056885 36.849998 368.226105 18.82 368.529388 19.51 368.739899 18.43 368.880615 19.700001 369.372192 18.93 369.634094 17.030001 370.219208 17.889999 370.404694 16.33 370.611786 318.579987 371.189209 19.879999 371.684204 38.57 371.872803 17.57 371.938507 20.75 371.985596 17.93 372.232697 251052.171875 372.270111 21.1 372.2995 301.660004 372.34259 19.84 372.48999 19.4 372.617401 18.58 372.663696 19.32 373.234009 357.880005 373.587189 37.029999 373.889496 18.530001 373.983002 19.860001 374.418091 17.32 374.481506 18.809999 375.240112 20.719999 376.9935 20.98 377.182007 18.07 377.398102 17.860001 377.779694 19.030001 378.30069 20.540001 378.764893 21.059999 379.066315 16.35 379.362396 21.23 379.443115 20.299999 379.608398 19.950001 380.154785 17.559999 380.220001 19.43 380.665802 18.5 381.278809 19.0 381.558411 16.75 381.772705 41.439999 382.207001 18.43 382.394714 18.200001 382.650085 17.209999 END IONS BEGIN IONS TITLE=CCMSLIB00013935068 PEPMASS=372.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tamoxifen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935068 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935068 SCANS=1287 40.001301 15.56 40.007401 17.469999 40.016998 18.6 40.021999 14.76 40.026199 35.439999 40.033401 17.780001 40.040199 17.799999 40.052502 15.51 40.077099 18.09 40.102402 17.77 40.106098 14.84 40.131001 17.1 40.1698 18.780001 40.174198 16.309999 40.242001 19.219999 40.25 16.4 40.2537 17.209999 40.257198 14.68 40.271099 14.23 40.297001 17.219999 40.304901 15.69 40.317101 15.52 40.337502 18.809999 40.3508 17.77 40.3564 18.809999 40.364399 18.82 40.3661 16.780001 40.3717 16.549999 40.377602 16.940001 40.3965 16.700001 40.4058 15.88 40.413101 14.81 40.4366 14.55 40.4412 14.98 40.483799 14.96 40.4869 18.75 40.489399 17.049999 40.490501 16.23 40.506001 14.06 40.507 16.02 40.517601 270.190002 40.5308 15.24 40.5345 15.13 40.548199 23.52 40.551899 16.48 40.5541 17.530001 40.556 18.190001 40.559101 16.280001 40.614498 19.889999 40.615601 17.93 40.633999 18.129999 40.650002 18.120001 40.658901 13.9 40.665401 16.059999 40.6717 14.99 40.6842 15.75 40.733898 17.92 40.735001 17.309999 40.740101 17.01 40.741501 15.64 40.765301 15.87 40.774899 16.620001 40.776901 32.099998 40.778702 17.42 40.801601 16.01 40.811501 18.120001 40.8148 17.51 40.8297 18.08 40.840698 15.64 40.846901 18.299999 40.8769 14.69 40.916 19.290001 40.930801 18.549999 40.936298 17.67 40.961102 21.440001 40.966599 14.76 40.981602 16.690001 40.999298 15.47 41.0144 18.370001 41.019901 15.63 41.025902 72.239998 41.0369 17.75 41.038399 3582.969971 41.0401 22.08 41.043598 15.13 41.0938 34.209999 41.1035 17.040001 41.1166 18.389999 41.117802 19.610001 41.129902 20.67 41.1497 14.46 41.150501 16.75 41.162998 15.34 41.176601 14.38 41.1777 16.92 41.187401 15.42 41.217499 14.25 41.229801 21.65 41.255001 17.24 41.2556 15.46 41.2719 16.23 41.273701 18.639999 41.283298 14.6 41.288399 14.81 41.2962 36.970001 41.3885 18.59 41.402802 14.65 41.434399 18.370001 41.4501 15.93 41.459801 18.530001 41.470699 16.85 41.4716 16.73 41.492199 16.58 41.494202 15.91 41.4949 53.849998 41.498299 14.98 41.504002 19.0 41.506699 15.83 41.514702 15.98 41.526001 17.68 41.546398 18.35 41.548 15.57 41.587002 17.23 41.6082 15.16 41.6096 14.84 41.6217 14.8 41.622398 18.040001 41.623402 16.67 41.624802 17.030001 41.648998 15.02 41.6521 18.940001 41.688 19.639999 41.715401 17.5 41.7159 459.700012 41.719101 18.610001 41.7201 17.700001 41.721199 19.540001 41.722198 15.35 41.7659 37.220001 41.769402 18.299999 41.7724 16.780001 41.778801 15.51 41.7845 17.91 41.7892 20.15 41.7901 17.08 41.7953 15.89 41.799702 19.200001 41.804501 18.25 41.806198 16.059999 41.813301 16.9 41.819901 16.969999 41.8223 17.389999 41.828701 17.610001 41.842602 16.77 41.847301 16.450001 41.855499 19.190001 41.8685 18.299999 41.880501 35.240002 41.9049 15.88 41.960201 18.99 41.988899 19.59 41.994701 15.53 42.002602 16.629999 42.013699 15.18 42.019199 15.1 42.030399 17.58 42.032001 1430.0 42.033699 76468.453125 42.035801 670.01001 42.041801 170.800003 42.073101 14.39 42.0742 18.190001 42.084801 18.02 42.105099 20.059999 42.105598 16.299999 42.113098 16.629999 42.119202 17.35 42.124401 17.059999 42.127201 17.27 42.128799 14.99 42.145302 16.76 42.166401 18.15 42.1936 16.459999 42.199402 33.040001 42.253399 15.97 42.260399 15.41 42.267399 18.639999 42.277901 16.709999 42.283199 17.290001 42.298401 17.040001 42.300999 16.1 42.329201 16.67 42.3339 16.709999 42.3354 15.67 42.361198 16.190001 42.365898 209.300003 42.368599 14.92 42.3913 17.120001 42.412701 18.77 42.432999 16.709999 42.4347 16.030001 42.460499 15.21 42.478802 16.360001 42.489399 16.860001 42.529202 16.6 42.5466 17.049999 42.577801 17.52 42.587101 15.02 42.588699 20.59 42.596401 16.16 42.6199 18.309999 42.6292 17.040001 42.635101 16.83 42.6563 17.0 42.668098 18.450001 42.675999 17.35 42.7075 17.129999 42.7113 15.85 42.718399 15.79 42.7286 50.580002 42.737701 15.61 42.753201 14.97 42.765202 18.91 42.784199 16.48 42.7869 14.82 42.812698 16.879999 42.814899 14.73 42.835899 15.9 42.839001 17.1 42.843498 16.84 42.847301 15.52 42.864601 18.43 42.872898 15.36 42.904598 16.51 42.933601 18.07 42.9403 16.360001 42.954201 16.799999 42.9557 17.110001 43.006901 20.469999 43.017101 13.85 43.0177 834.570007 43.0205 17.190001 43.022598 19.889999 43.026299 38.990002 43.0341 16.34 43.0411 15.42 43.041599 99.43 43.051498 17.200001 43.052399 18.82 43.0541 5010.319824 43.081501 16.860001 43.095299 16.889999 43.1106 15.01 43.117901 15.91 43.1469 17.639999 43.160198 16.59 43.1651 15.92 43.197201 17.690001 43.208099 16.09 43.2108 15.49 43.218399 17.290001 43.2369 16.9 43.239201 14.96 43.244598 15.89 43.2896 16.74 43.311199 17.379999 43.3251 15.44 43.348598 17.280001 43.354698 17.83 43.407001 17.76 43.433998 15.84 43.479801 33.450001 43.4874 17.440001 43.5005 19.83 43.519199 17.889999 43.531601 15.38 43.560001 16.889999 43.5788 20.620001 43.579399 16.969999 43.581699 18.73 43.583401 14.05 43.608501 16.030001 43.619099 18.65 43.6231 15.51 43.623901 17.85 43.633202 16.190001 43.6605 17.889999 43.685299 19.42 43.6875 17.82 43.691601 15.97 43.718498 16.42 43.7272 15.86 43.736198 15.9 43.738098 16.040001 43.760502 16.48 43.764801 15.02 43.797401 16.530001 43.8218 16.950001 43.832001 16.639999 43.841202 19.860001 43.873699 15.76 43.883202 17.360001 43.917801 15.37 43.926399 17.59 43.927299 18.83 43.9282 15.55 44.023998 18.5 44.041199 17.98 44.0476 22.379999 44.049301 301186.125 44.051498 1849.050049 44.0527 739.820007 44.0574 363.690002 44.114601 19.15 44.118698 19.299999 44.1292 18.450001 44.149899 18.120001 44.186001 16.700001 44.2313 19.299999 44.234798 16.35 44.294601 17.73 44.314899 15.46 44.316799 15.63 44.318802 15.34 44.329201 18.85 44.337601 20.450001 44.365601 16.629999 44.367802 15.42 44.419102 17.299999 44.429199 15.89 44.447399 17.67 44.483501 18.23 44.5327 16.15 44.541599 17.15 44.544498 16.35 44.545502 15.96 44.568699 20.42 44.5774 18.34 44.586102 16.49 44.5909 17.190001 44.596699 16.48 44.621201 18.51 44.625999 17.690001 44.640301 17.41 44.666302 16.49 44.673698 18.51 44.702 16.969999 44.703899 15.35 44.767899 16.08 44.794498 17.860001 44.797501 14.75 44.8064 21.290001 44.810799 19.65 44.8181 21.389999 44.835499 15.44 44.8428 16.870001 44.8629 15.2 44.865002 18.93 44.920502 16.76 44.943298 20.08 44.944099 16.0 44.948898 15.67 44.950802 15.74 44.952801 16.42 44.988998 18.57 44.992802 18.030001 45.000801 17.620001 45.008202 16.610001 45.011002 17.110001 45.014301 15.06 45.020802 15.78 45.033401 377.51001 45.0406 16.700001 45.055302 1187.630005 45.057098 44858.160156 45.058998 20.610001 45.066002 16.16 45.068298 18.440001 45.098499 14.71 45.125999 16.27 45.147999 15.64 45.162701 16.309999 45.184502 15.7 45.207199 16.42 45.218399 18.48 45.220001 15.33 45.227798 15.44 45.234699 15.0 45.295601 17.66 45.323101 19.450001 45.378399 19.780001 45.411701 15.38 45.460602 17.030001 45.480099 17.51 45.480598 16.4 45.5019 20.139999 45.528198 15.99 45.5401 19.26 45.559299 18.07 45.5853 17.24 45.667599 18.85 45.681702 17.879999 45.689499 15.77 45.6992 35.48 45.714802 17.25 45.737598 19.299999 45.739201 18.25 45.740002 16.99 45.741199 18.52 45.778301 14.49 45.784199 16.98 45.796501 14.13 45.810299 17.790001 45.821499 15.02 45.8255 15.6 45.836201 15.36 45.845501 15.63 45.9072 18.700001 45.9146 14.81 45.924301 17.74 45.937 15.56 45.9426 17.799999 45.952301 15.02 45.971802 16.049999 45.974098 14.91 45.984402 19.67 45.9953 16.77 46.001701 136.610001 46.0285 17.93 46.032398 15.28 46.064999 12364.75 46.083099 18.07 46.106201 16.889999 46.109699 18.389999 46.1231 16.809999 46.1777 20.129999 46.181099 18.66 46.2272 16.75 46.233002 16.07 46.234402 16.77 46.246799 17.879999 46.2477 34.459999 46.278198 17.6 46.297199 15.11 46.340199 15.98 46.3423 16.780001 46.343201 16.25 46.360802 16.959999 46.369701 16.940001 46.382301 16.639999 46.417702 18.059999 46.4259 14.76 46.433102 19.559999 46.4352 18.59 46.4599 15.89 46.5144 16.34 46.532501 16.66 46.539398 15.37 46.551998 17.52 46.5854 23.389999 46.590199 17.82 46.624401 17.18 46.624901 17.17 46.6329 15.8 46.634899 16.08 46.657501 16.74 46.686298 16.5 46.688202 17.040001 46.6912 17.59 46.712002 16.309999 46.715099 16.370001 46.7173 16.76 46.7397 18.25 46.7425 15.47 46.763401 14.74 46.775501 15.32 46.802898 17.02 46.804901 17.07 46.811501 15.28 46.821201 15.85 46.832401 16.639999 46.835999 20.24 46.837601 17.120001 46.872101 18.65 46.879101 17.23 46.880199 18.639999 46.891701 16.34 46.9548 19.780001 46.981998 17.450001 47.001301 16.950001 47.010201 16.67 47.028198 357.079987 47.044601 20.379999 47.048401 17.01 47.0774 16.32 47.1078 17.4 47.110901 16.860001 47.112099 17.360001 47.121601 14.1 47.1381 18.84 47.152901 16.5 47.1647 19.18 47.182301 19.85 47.190701 16.68 47.2061 16.24 47.2318 20.309999 47.236698 15.57 47.239498 16.33 47.2654 14.35 47.283401 18.190001 47.287601 17.290001 47.307999 16.690001 47.3204 17.639999 47.326801 36.09 47.389099 16.26 47.4286 16.530001 47.4473 16.639999 47.4753 17.17 47.487 16.639999 47.513 36.549999 47.519001 147.460007 47.522099 17.9 47.526199 16.950001 47.527901 20.02 47.5438 18.52 47.559299 22.65 47.591202 16.9 47.5947 17.26 47.6185 17.969999 47.620098 15.27 47.635601 17.940001 47.640301 19.059999 47.6423 15.66 47.696098 19.02 47.707001 16.82 47.773998 16.1 47.790001 17.01 47.809299 19.77 47.821499 15.87 47.853298 16.379999 47.8755 16.620001 47.9193 17.959999 47.947201 15.47 47.963699 18.620001 47.965 15.26 48.025002 15.9 48.0312 17.82 48.047401 17.77 48.060299 17.07 48.0839 15.93 48.0951 15.53 48.108601 17.4 48.116901 18.309999 48.134602 18.469999 48.1427 18.129999 48.144001 20.379999 48.1595 15.95 48.167198 15.55 48.173599 16.67 48.202801 16.73 48.2075 16.809999 48.218498 15.78 48.221401 15.08 48.241901 18.16 48.242599 15.37 48.2607 17.040001 48.262001 17.02 48.264599 16.5 48.271599 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END IONS BEGIN IONS TITLE=CCMSLIB00013935069 PEPMASS=372.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tamoxifen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935069 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935069 SCANS=1288 41.038399 7700.459961 42.033699 130949.757812 42.035801 809.719971 42.041801 458.570007 43.0177 2140.850098 43.0415 607.5 43.0541 7769.569824 44.049301 460312.0625 44.051601 6421.299805 44.0574 621.859985 45.033401 466.48999 45.057098 53040.871094 46.064999 9065.290039 48.332298 406.910004 52.917198 9087.120117 52.9184 10262.360352 52.919601 10409.179688 55.054001 71164.828125 56.0467 1195.089966 56.049301 63782.710938 56.0574 13146.700195 57.054199 515.789978 57.057098 94442.03125 57.069698 35603.488281 58.062302 778.950012 58.064899 67452.789062 58.073002 5247.399902 58.427101 481.089996 59.048901 10476.540039 60.052299 862.840027 65.242401 465.73999 67.054001 847.919983 69.069702 1267.099976 70.064903 346981.5625 71.072899 5233.200195 71.085297 17468.929688 71.929604 9373.360352 72.076698 1485.900024 72.080498 3961374.0 72.0886 3105.550049 72.232101 8713.629883 72.235802 467.880005 73.0466 3028.139893 73.084 4143.049805 79.054001 2460.199951 81.069603 1228.140015 83.048897 28152.75 83.085297 730.849976 83.771896 428.200012 84.052299 6294.740234 91.048103 2327.52002 91.054001 137665.015625 91.057198 2403.939941 91.060501 422.309998 95.0494 634.789978 95.085297 1272.619995 98.457001 433.829987 101.052803 480.429993 101.059502 104239.28125 102.062897 26076.119141 103.0541 7641.459961 105.069702 35932.671875 107.049004 16013.169922 109.100899 405.76001 111.0439 40657.28125 112.047302 12827.280273 113.618896 452.200012 114.850197 501.339996 115.0541 10709.209961 117.069801 5758.009766 121.064796 2409.830078 126.832001 448.23999 128.061996 37647.75 129.054504 9050.209961 129.069794 200822.0625 129.080795 738.359985 130.057999 2070.419922 131.048996 3863.889893 133.065201 1663.930054 141.069794 3453.51001 143.085495 1450.75 145.064896 7783.459961 147.065002 434.540009 147.080399 1053.630005 152.061905 2272.070068 153.069901 1319.400024 154.662704 2448.459961 154.676804 1513.719971 155.060806 727.700012 155.085098 1352.800049 165.070007 11455.969727 166.077896 4838.040039 167.085693 14107.389648 171.080902 919.340027 177.070496 454.23999 178.059494 461.290009 178.077698 55223.660156 179.085495 17668.310547 181.064606 1602.199951 181.102005 1040.150024 181.424301 539.690002 183.080399 8684.759766 187.309494 496.920013 190.078003 1864.959961 191.085602 23941.550781 192.093399 12576.679688 193.101303 19777.880859 194.0728 9688.969727 194.244797 412.929993 195.0802 2927.560059 202.077606 1775.97998 203.085693 8176.339844 204.093506 3663.97998 205.101593 9847.0 206.1091 9513.349609 207.080597 25610.529297 208.088303 3250.139893 209.096405 6719.939941 215.0858 7097.689941 216.094193 2359.320068 219.081207 1928.459961 220.087906 1877.319946 221.096405 10149.910156 222.104095 2215.120117 228.093796 7361.77002 229.101196 3210.340088 234.104706 2164.699951 239.086304 3685.580078 240.093796 2490.98999 241.101105 4878.600098 242.109207 4090.290039 243.116394 3326.969971 252.093597 2388.040039 253.101501 15036.480469 254.109207 11305.139648 255.116394 5391.839844 257.095886 728.299988 265.101593 4058.110107 267.117096 406.459991 270.104309 2629.580078 279.117188 1353.369995 283.112305 6868.910156 285.128693 2665.330078 368.8974 557.590027 373.309113 471.679993 END IONS BEGIN IONS TITLE=CCMSLIB00013935070 PEPMASS=372.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tamoxifen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935070 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935070 SCANS=1289 40.026199 312.869995 41.038399 11832.80957 41.7645 358.929993 42.033699 196568.921875 42.035801 3013.97998 42.041801 666.190002 43.0177 3610.52002 43.041599 766.719971 43.0541 9432.230469 43.736301 463.630005 44.049301 578429.0625 44.051601 4602.859863 44.0527 2967.030029 44.0574 809.109985 45.033298 1002.419983 45.055302 708.929993 45.057098 51961.691406 46.064999 8214.05957 46.7584 446.339996 52.9175 12241.509766 52.918999 13924.509766 52.919998 2708.73999 52.925598 305.609985 53.038399 496.029999 54.3689 476.920013 54.9715 314.950012 55.0177 837.280029 55.0224 359.859985 55.051601 303.880005 55.054001 91551.007812 55.983898 350.48999 56.049301 97796.898438 56.0574 16826.619141 57.057098 132651.125 57.069698 30770.429688 57.0933 432.170013 58.062199 1024.27002 58.064899 60209.148438 58.073101 4342.629883 58.446899 435.98999 59.048901 15830.480469 60.052299 1253.300049 61.4491 322.579987 63.550701 412.970001 65.038498 1933.069946 67.054001 1091.949951 69.002701 373.079987 69.069603 974.880005 70.064903 431964.28125 71.0728 8070.279785 71.085297 8520.849609 71.336601 312.299988 71.927299 436.049988 71.929604 6609.620117 72.076698 920.97998 72.080597 3021132.5 72.0886 1183.369995 72.232201 5786.919922 72.234901 1196.189941 73.0466 2408.719971 73.084 2723.780029 73.7118 360.190002 74.750504 334.779999 77.038498 2657.320068 79.054001 5811.129883 81.069603 948.799988 83.048897 26295.419922 83.085297 341.709991 84.052299 5893.879883 91.047997 1045.349976 91.054001 140460.25 91.057098 1769.359985 93.070297 516.710022 95.049202 3316.790039 95.085297 915.359985 100.847397 305.459991 101.059502 48281.148438 102.062897 11890.139648 103.0541 10808.200195 105.062897 756.960022 105.069702 34567.179688 107.049004 14948.889648 108.509399 452.369995 111.0439 13119.049805 112.047302 3223.909912 115.0541 16001.759766 117.069901 4654.790039 121.064598 541.190002 122.248199 387.420013 127.054199 2147.439941 128.051407 716.700012 128.061996 84538.9375 128.494003 310.51001 129.055496 1890.26001 129.069794 129714.476562 129.080795 1550.949951 129.564499 517.01001 130.057999 354.880005 131.0495 2250.02002 132.876099 307.880005 133.065002 448.100006 135.244003 378.970001 141.069702 6036.189941 145.064804 17813.679688 152.062103 8018.319824 153.069702 4749.330078 154.662796 1819.73999 154.677002 1352.150024 155.060501 6512.319824 155.085693 2121.439941 165.069901 22212.900391 166.077896 6098.600098 167.085495 10244.0 167.608795 531.590027 168.098404 509.660004 177.069702 1613.47998 178.060104 342.619995 178.077698 83150.507812 178.094299 471.459991 179.085602 16769.300781 181.064697 2140.469971 183.080399 7015.879883 189.070007 1961.900024 190.077606 5495.850098 191.0672 535.599976 191.085602 40001.058594 192.093307 9865.620117 193.101501 9707.070312 194.0728 10837.889648 195.079407 632.52002 198.4673 416.390015 202.077805 8191.77002 203.085693 9522.870117 204.093597 4678.02002 205.101105 7792.149902 206.109207 2201.409912 207.080704 30072.130859 208.088501 994.090027 215.0858 10775.339844 216.093201 1455.180054 217.101898 665.98999 219.080597 2015.130005 220.087494 418.049988 221.096298 4426.75 224.586197 330.690002 228.093597 11453.129883 228.522797 376.959991 229.101303 1874.75 239.085999 10382.230469 240.093903 3445.48999 241.101395 10122.290039 242.109207 2632.810059 243.117203 332.959991 252.093506 10669.0 253.101501 22086.599609 253.923401 413.670013 254.109406 8657.459961 255.116898 3247.669922 265.101501 4606.959961 267.117401 722.369995 267.255188 375.019989 269.095886 856.380005 270.105011 760.700012 279.116486 588.849976 282.219604 309.519989 283.113007 3089.110107 300.729889 369.0 306.762085 417.380005 347.08551 386.410004 END IONS BEGIN IONS TITLE=CCMSLIB00013935071 PEPMASS=372.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tamoxifen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935071 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935071 SCANS=1290 40.016201 17.24 40.025002 16.16 40.0261 428.609985 40.084599 15.91 40.0919 18.35 40.1306 17.790001 40.147301 18.6 40.1567 15.62 40.178299 16.49 40.193501 15.3 40.205898 16.41 40.229698 15.0 40.242401 15.27 40.258701 16.34 40.268101 17.190001 40.2757 33.27 40.277199 17.790001 40.283401 16.879999 40.2873 16.16 40.290298 15.44 40.2967 15.2 40.297501 17.67 40.3228 16.049999 40.327099 16.52 40.3298 19.530001 40.349701 17.450001 40.355499 33.650002 40.357601 15.55 40.3773 34.509998 40.386101 16.549999 40.390999 17.01 40.402302 16.780001 40.412201 15.41 40.431 14.34 40.432098 17.709999 40.445801 17.700001 40.461102 16.16 40.462898 36.369999 40.500999 19.76 40.505798 18.35 40.519501 15.58 40.522499 17.85 40.522999 16.879999 40.536098 14.19 40.5397 14.83 40.552799 16.549999 40.555801 14.95 40.5662 16.440001 40.576698 20.09 40.5853 16.459999 40.587898 22.110001 40.5984 15.06 40.6022 17.700001 40.610699 16.059999 40.6418 19.16 40.6567 14.97 40.675499 17.950001 40.676998 15.95 40.728199 17.120001 40.744701 17.540001 40.756802 29.43 40.759602 14.93 40.7617 28.98 40.7649 14.74 40.795101 16.219999 40.7967 19.58 40.830601 17.209999 40.853901 15.78 40.8652 17.889999 40.8745 16.84 40.884499 14.03 40.889801 18.66 40.9095 17.15 40.9132 18.309999 40.915199 17.969999 40.916801 15.88 40.9212 16.790001 40.924099 14.3 40.927502 14.79 40.961201 22.309999 40.977299 15.57 41.007198 18.950001 41.018101 16.959999 41.0196 15.46 41.025902 936.940002 41.038399 14369.459961 41.054901 14.45 41.057499 16.610001 41.0597 16.280001 41.070702 14.65 41.078098 16.0 41.0802 17.709999 41.0942 13.96 41.105701 14.84 41.1129 21.48 41.115601 16.219999 41.141701 17.530001 41.1479 253.039993 41.156799 16.01 41.167301 14.65 41.177299 313.459991 41.180599 16.459999 41.181801 16.32 41.1982 15.07 41.2048 19.25 41.212002 19.15 41.246399 17.16 41.251099 19.25 41.253399 16.370001 41.256901 19.459999 41.2658 16.15 41.2701 17.049999 41.277599 14.59 41.288399 16.92 41.2966 16.790001 41.326302 14.75 41.331699 15.45 41.429798 19.440001 41.461498 16.440001 41.4636 15.99 41.4827 22.190001 41.5 16.16 41.502499 15.48 41.510899 17.639999 41.534698 17.07 41.575802 19.73 41.5858 16.450001 41.6022 34.540001 41.603802 15.72 41.609299 32.900002 41.622601 16.09 41.630199 17.5 41.633099 16.99 41.654598 14.77 41.662201 17.290001 41.679699 17.309999 41.682598 14.38 41.697399 20.040001 41.711399 18.120001 41.7127 16.629999 41.729198 17.639999 41.750099 19.58 41.773998 15.15 41.787701 18.940001 41.8097 16.75 41.851898 18.040001 41.855 16.700001 41.917099 16.860001 41.918301 15.68 41.93 16.4 41.942101 16.5 41.948601 16.34 41.951 19.59 41.9533 16.639999 41.959599 18.83 41.9688 18.299999 41.987598 18.540001 41.9907 15.7 41.992199 18.51 42.0061 16.23 42.0121 17.85 42.026299 17.32 42.033699 263273.625 42.035801 5390.450195 42.0368 1313.800049 42.041801 895.200012 42.063801 19.09 42.067299 17.74 42.0741 16.860001 42.076099 17.889999 42.0793 16.24 42.097599 20.33 42.101501 128.410004 42.111 17.5 42.195702 34.900002 42.200001 320.470001 42.205601 14.94 42.217098 14.19 42.230701 15.6 42.280499 16.48 42.288101 18.219999 42.303101 19.309999 42.307999 16.25 42.330101 18.51 42.344398 15.78 42.376202 18.43 42.381699 15.98 42.383099 17.0 42.3867 16.92 42.3885 32.43 42.4673 16.77 42.4743 16.09 42.492401 15.11 42.500999 18.68 42.503101 15.0 42.5103 15.26 42.520699 15.48 42.526901 17.0 42.5326 17.389999 42.565102 19.26 42.567501 32.98 42.583801 14.74 42.6129 33.849998 42.613602 36.029999 42.625099 16.129999 42.653198 17.700001 42.6605 18.98 42.671398 16.120001 42.675598 16.799999 42.677799 132.669998 42.687199 20.16 42.6987 15.24 42.7383 407.890015 42.755699 15.25 42.7677 18.43 42.786999 15.15 42.818199 16.969999 42.8241 15.71 42.862301 18.200001 42.875 17.469999 42.880001 16.9 42.8829 16.059999 42.907101 18.469999 42.919498 17.26 42.9272 16.049999 42.928799 14.77 42.931301 18.440001 42.933498 16.23 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314.946411 19.879999 314.982086 17.5 315.420197 19.82 315.498413 18.33 315.578705 15.76 315.681488 38.959999 316.077698 16.92 316.140991 18.959999 316.612305 20.290001 316.881592 18.209999 317.354401 21.15 317.489594 17.51 317.609802 231.110001 317.924988 19.030001 317.964111 20.23 318.103088 19.24 318.26709 18.440001 318.499115 18.33 318.621613 18.99 318.966614 20.809999 319.270386 17.09 319.515686 19.139999 319.754089 17.450001 320.140808 17.709999 320.1716 39.450001 320.319214 20.23 320.631012 21.57 321.312805 19.4 321.654205 18.950001 321.783813 19.43 322.136292 19.65 322.273804 17.809999 322.482788 39.900002 322.789795 17.059999 322.869293 19.459999 323.037109 34.220001 323.161407 36.279999 323.354889 20.23 323.753204 16.93 323.913513 19.120001 324.012512 24.6 324.051697 17.940001 324.597198 17.07 324.861511 19.110001 325.580994 35.34 325.636993 16.889999 325.758911 18.549999 326.110504 17.139999 326.193207 17.82 326.484589 19.93 327.281006 20.82 327.393097 18.73 327.842712 19.27 327.960388 19.33 328.246887 18.809999 328.443298 18.200001 328.590698 17.950001 328.626801 19.389999 328.751587 17.889999 328.902405 20.540001 329.1633 36.59 329.412506 54.689999 329.831207 20.93 330.3414 19.559999 330.640411 17.860001 331.266907 17.74 331.391602 19.9 331.702698 19.290001 331.907288 18.889999 332.2146 18.379999 332.631195 21.120001 333.000397 20.42 333.117493 36.380001 333.326813 22.219999 333.474487 40.700001 333.993591 35.59 334.242889 21.77 334.699799 19.52 334.908203 18.809999 335.089691 19.24 335.7388 21.120001 335.782501 20.85 335.8591 16.379999 336.796997 21.450001 336.9133 16.91 337.155212 18.860001 337.772003 18.23 337.830688 251.25 338.271606 21.01 338.339905 17.370001 338.732391 16.299999 338.787415 20.92 339.28891 20.41 339.351715 18.18 339.646301 16.02 339.995087 17.379999 340.108002 19.549999 340.387909 107.339996 340.575897 20.280001 340.629395 19.959999 340.969696 21.540001 342.377411 16.68 342.615601 17.58 343.024109 22.110001 343.879486 17.790001 343.928802 19.48 344.095703 19.969999 345.099701 330.920013 345.267303 17.030001 346.116913 20.76 346.26651 20.440001 346.324585 41.220001 347.043213 35.139999 347.414398 18.440001 347.788696 21.83 348.001892 20.49 348.106812 17.01 348.884399 139.630005 349.113495 37.799999 349.33139 16.85 349.503113 36.209999 350.30661 19.879999 350.493896 19.559999 350.660889 20.049999 351.096588 19.540001 351.217499 18.690001 351.298096 18.66 351.667114 19.209999 352.955811 18.809999 353.327911 37.380001 353.925507 18.99 354.063385 18.059999 354.678101 19.360001 354.935394 54.919998 355.275208 18.01 355.389496 19.16 355.583588 19.280001 356.505005 36.049999 356.914093 17.34 357.073914 18.030001 357.201904 20.02 357.323792 21.6 357.561096 18.790001 357.881195 19.959999 358.347412 19.02 358.555298 16.940001 358.862 18.18 359.380402 17.620001 359.502014 36.860001 359.835999 16.780001 360.428314 18.379999 361.098114 20.77 361.164703 18.25 361.226593 19.09 361.497314 17.110001 361.578705 17.860001 361.934113 15.98 362.297607 17.99 362.373993 19.15 362.614197 20.59 363.052002 21.43 363.306885 26.309999 363.425415 20.85 363.920685 21.48 364.367004 19.65 364.522095 37.16 364.603485 17.559999 364.720398 19.629999 364.835388 18.43 364.931091 391.149994 365.169891 17.17 365.536591 19.27 365.758392 20.719999 366.164612 19.559999 366.386414 36.290001 366.474213 42.330002 366.734009 19.08 367.162811 22.65 367.216797 18.969999 367.372711 39.939999 367.783691 20.719999 367.885986 22.219999 368.067413 34.459999 368.984009 34.52 369.171692 35.09 369.275696 19.969999 370.206787 21.83 370.402588 19.41 370.481689 19.77 370.971008 20.33 371.057709 17.450001 371.323486 25.07 372.028992 60.73 372.1362 36.389999 372.258392 19.379999 373.125885 21.15 373.507812 19.129999 373.787292 17.290001 374.036713 19.780001 374.760406 18.51 375.126801 16.549999 375.192413 21.52 376.280701 34.200001 377.66629 18.040001 377.951904 17.129999 378.06839 22.450001 378.383209 23.790001 378.996613 19.08 379.382996 17.4 379.6604 17.379999 380.084412 20.52 380.861115 19.549999 380.936005 20.450001 381.698914 20.540001 382.087189 17.34 382.184296 23.52 382.514404 17.610001 382.942413 21.68 END IONS BEGIN IONS TITLE=CCMSLIB00013935072 PEPMASS=372.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tamoxifen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- INCHIAUX=NKANXQFJJICGDU-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935072 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935072 SCANS=1291 52.0574 484.98999 52.600201 307.420013 52.888401 298.149994 52.918201 670.330017 53.038399 569.789978 55.017601 523.919983 55.041599 413.799988 55.054001 51588.128906 56.049301 124879.359375 56.0574 9018.719727 56.676899 380.119995 57.057098 105070.789062 57.069698 15598.389648 57.834099 485.630005 58.016602 378.75 58.062199 567.590027 58.064899 52604.210938 58.073002 2129.310059 59.048901 9292.070312 60.052299 812.219971 64.805901 504.079987 65.038399 13400.0 65.218002 282.679993 67.054001 742.530029 67.462502 458.730011 69.069702 630.409973 69.664001 328.869995 69.919899 432.359985 70.064903 343386.125 71.0728 9450.040039 71.085297 6711.640137 71.179703 415.799988 71.1847 375.359985 71.926102 451.910004 71.9291 6658.009766 72.076698 560.02002 72.080597 2697533.75 72.0886 1220.280029 72.232597 6654.240234 73.0466 1140.589966 73.084099 1914.300049 73.202698 305.619995 77.038399 10760.69043 77.043297 297.369995 79.054001 7315.259766 80.5784 366.100006 81.069702 667.309998 83.048897 15868.839844 84.052299 3094.129883 89.380699 608.809998 91.047997 836.719971 91.0541 141088.9375 91.057098 1563.300049 95.049103 8902.620117 95.085297 738.72998 97.178101 296.630005 101.059502 53167.828125 102.046303 356.040009 102.062897 13361.019531 103.003098 429.369995 103.0541 12568.240234 105.033501 730.700012 105.069801 29697.990234 106.580597 398.980011 107.049004 15378.480469 108.602097 347.299988 111.0439 21750.910156 111.214897 288.649994 112.047302 6346.930176 113.375 421.790009 115.0541 25327.279297 116.062103 294.859985 117.069801 4418.629883 121.065002 819.349976 121.873497 320.630005 125.703697 405.899994 126.046799 1726.430054 127.054199 7763.72998 127.263802 404.720001 128.0513 1051.650024 128.061996 102585.773438 129.054504 8815.129883 129.069794 136656.96875 129.080597 481.619995 130.057907 2338.969971 131.049103 1330.130005 133.064407 411.23999 141.069794 5155.109863 143.085602 578.659973 143.410202 296.98999 145.064804 20026.039062 147.065201 1111.97998 147.081207 343.5 147.637405 756.960022 147.664993 24146.580078 147.675598 37776.441406 147.698303 39560.960938 147.708496 24367.759766 147.716293 4043.040039 147.7332 897.390015 151.054199 442.309998 152.062103 23348.179688 153.069901 5301.049805 154.076904 603.710022 155.060394 8217.450195 155.085907 1494.76001 164.062393 1189.52002 165.055099 588.76001 165.070007 47797.75 166.077805 3585.780029 167.071304 335.079987 167.085693 10608.480469 169.065094 1481.839966 171.080505 450.5 171.572006 436.48999 176.062302 6177.330078 177.069901 8145.890137 178.077805 109625.382812 178.094498 467.220001 179.085602 17218.689453 181.064407 3311.090088 181.1017 490.119995 183.080704 5989.310059 184.206696 506.679993 189.070007 22128.449219 190.077896 11016.099609 191.0858 37201.480469 192.093506 8857.349609 193.101395 14941.370117 194.072906 10941.419922 194.277802 295.880005 195.080704 2287.47998 201.070694 313.929993 202.077805 20402.5 203.0858 11703.169922 204.093597 5019.97998 205.065994 726.909973 205.101303 8261.620117 206.109207 8241.299805 207.080704 26916.759766 207.115799 547.400024 208.087708 2705.23999 209.096603 7718.72998 213.070206 432.480011 215.085907 18130.25 216.093597 2354.310059 217.101395 797.409973 219.080597 1957.930054 220.087997 2438.129883 221.096603 8504.639648 222.104202 3078.899902 226.077896 10264.700195 227.085495 2945.77002 228.093704 13802.740234 229.101395 3144.149902 234.104996 1766.890015 237.071503 1005.710022 239.085907 31425.369141 240.093704 7378.370117 241.101593 12981.839844 242.1091 3650.870117 243.117096 4241.629883 250.078003 4979.040039 251.0858 2345.419922 252.093796 51422.460938 252.121704 527.640015 253.101593 25824.050781 254.109406 13520.339844 255.116898 6566.319824 256.127991 486.179993 257.097107 331.940002 261.182587 386.350006 263.085388 3085.669922 265.101501 12609.450195 266.109497 524.609985 267.117615 2046.640015 268.088593 1601.640015 269.09671 2457.620117 269.267395 413.869995 270.104004 3140.199951 271.111206 1719.310059 276.094513 535.650024 279.117004 3309.120117 280.124695 327.279999 281.13089 456.529999 283.112488 9302.839844 283.264313 516.22998 285.128113 7578.379883 297.127899 274.0 298.135712 2693.100098 299.141815 537.919983 306.861298 346.399994 370.909393 406.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013935073 PEPMASS=406.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Toremifene_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935073 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935073 SCANS=1292 40.012001 8.52 40.014599 17.76 40.0261 43.98 40.045101 8.08 40.046799 582.469971 40.058102 186.059998 40.070999 9.36 40.078899 7.17 40.081799 7.86 40.104401 8.84 40.113499 91.419998 40.122002 8.64 40.122601 10.22 40.1348 8.61 40.137699 8.15 40.1381 8.45 40.140999 8.14 40.150002 8.44 40.1716 8.96 40.1978 617.940002 40.205299 38.240002 40.207001 8.19 40.2239 201.270004 40.224602 9.84 40.224998 7.16 40.230499 8.95 40.230701 10.4 40.232201 8.35 40.236599 7.38 40.241199 8.89 40.243099 8.76 40.243401 8.21 40.243698 8.52 40.252998 7.71 40.266201 8.58 40.267601 7.71 40.269699 8.71 40.273998 15.82 40.283699 9.61 40.288399 8.26 40.289398 8.88 40.290001 76.900002 40.297501 11.09 40.305401 8.34 40.310799 7.79 40.322399 8.42 40.340698 8.69 40.341702 9.72 40.3423 7.62 40.358501 8.85 40.360699 9.69 40.363998 8.05 40.377201 9.16 40.379799 8.44 40.382198 8.18 40.3853 7.88 40.401299 8.26 40.4063 8.7 40.411499 8.62 40.411999 7.76 40.413898 8.67 40.429298 8.67 40.431301 7.7 40.434601 8.57 40.4384 8.47 40.450901 9.1 40.451099 9.94 40.482201 7.18 40.4827 8.01 40.493198 9.98 40.5084 8.93 40.5154 8.06 40.516102 10.97 40.519199 7.84 40.531799 9.09 40.534401 1459.380005 40.543301 8.2 40.544399 8.93 40.548302 8.21 40.5509 8.54 40.5541 8.89 40.559799 9.37 40.560299 8.33 40.567501 8.6 40.572102 8.83 40.5825 8.97 40.6077 9.12 40.613602 736.210022 40.6175 8.34 40.619701 7.51 40.620899 9.13 40.649399 9.38 40.6553 8.35 40.666199 10.86 40.672501 8.56 40.678902 8.63 40.689499 7.24 40.6996 9.31 40.700802 17.809999 40.7015 8.8 40.703899 9.5 40.704899 8.38 40.707401 9.01 40.716301 7.96 40.7197 7.4 40.734901 8.18 40.755901 8.45 40.764599 10.45 40.772202 7.99 40.7799 8.76 40.841099 8.71 40.844398 1542.089966 40.851002 9.52 40.8755 9.47 40.881599 8.5 40.899399 10.83 40.903 8.06 40.905102 9.22 40.909801 8.59 40.911499 8.32 40.914299 8.23 40.9263 71.029999 40.926601 9.1 40.929901 8.88 40.930401 9.48 40.961102 9.89 40.9688 8.78 40.9729 9.27 40.9744 8.98 40.976101 8.8 40.9869 50.09 40.9911 9.88 40.992199 9.12 40.9963 9.2 41.009399 7.92 41.023602 7.95 41.027199 8.97 41.030602 8.29 41.038399 620.119995 41.0425 8.65 41.044899 8.99 41.0495 7.41 41.0769 7.52 41.079399 8.01 41.083099 9.45 41.083698 8.64 41.090401 8.4 41.091202 26.18 41.105301 8.68 41.114799 8.25 41.116001 7.72 41.118099 10.42 41.118801 41.549999 41.1203 8.92 41.1227 9.82 41.124699 8.44 41.130699 8.25 41.147701 8.75 41.1516 7.62 41.167801 8.38 41.172401 8.49 41.180099 8.56 41.1814 29.059999 41.1856 9.25 41.1903 8.5 41.1931 8.32 41.1973 9.25 41.23 8.01 41.235401 35.439999 41.2402 9.54 41.241299 8.67 41.243698 8.07 41.246498 8.55 41.2617 16.67 41.2686 17.860001 41.280602 8.49 41.284302 18.450001 41.297199 8.58 41.3009 9.24 41.301498 7.42 41.301899 9.48 41.311501 8.79 41.312698 8.81 41.314301 9.75 41.3344 9.64 41.3377 7.93 41.339199 9.32 41.352901 7.41 41.353298 8.96 41.3545 8.28 41.356701 8.93 41.3619 8.99 41.362701 9.93 41.381699 9.28 41.3848 18.0 41.388 8.44 41.3922 94.019997 41.400799 10.21 41.405201 11.3 41.410599 8.28 41.412899 12.69 41.4296 8.56 41.4575 8.63 41.461899 9.37 41.4627 8.48 41.463799 8.9 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355.072205 11.87 355.2547 8.76 355.345886 12.33 355.4505 9.78 355.923706 10.65 356.471008 9.42 357.462189 10.44 357.733185 11.68 357.922302 10.95 357.981689 12.8 358.002106 9.57 358.37149 20.040001 358.418488 9.87 358.568512 19.379999 358.593903 16.68 358.724915 10.34 358.862 10.36 358.906586 9.58 359.522705 11.1 359.563995 9.78 359.618103 11.1 359.657715 10.12 359.776215 10.48 360.239899 19.34 360.274994 19.360001 360.324097 144125.53125 360.369812 261.76001 360.411407 9.49 360.437012 9.31 360.684113 11.33 361.134308 19421.070312 361.188385 10.24 361.203613 10.55 361.327606 98.279999 361.36261 9.35 361.52301 11.35 361.633209 19.620001 361.814606 10.68 361.93219 9.96 362.106995 22.110001 362.19809 55.080002 362.406403 10.11 362.657593 10.24 363.002411 10.89 363.044708 9.51 363.230713 1719.97998 363.721588 10.95 363.978302 10.39 364.102692 9.04 364.235687 9.34 364.4104 10.12 364.446014 9.79 365.028687 10.01 365.156799 10.03 365.268188 186.630005 365.485413 9.64 365.539307 9.37 365.876099 9.93 366.101105 10.28 366.2453 10.32 366.495087 10.41 366.689087 9.62 367.063812 19.889999 367.104401 8.87 367.151398 9.85 367.325195 9.95 367.761597 11.08 367.971191 11.83 368.385895 9.8 368.473206 10.17 368.801086 11.45 368.869995 11.05 368.88681 9.43 368.971313 9.25 369.229706 11.19 369.654694 9.57 369.694092 8.93 369.725006 9.47 369.841492 10.64 370.081085 10.57 370.216095 3263.0 371.0177 10.07 371.149689 10.3 371.393585 9.35 371.607513 10.0 371.980804 10.36 372.018311 9.89 372.226196 8.49 372.276886 11.22 372.372589 9.12 372.625305 11.39 372.859406 8.86 372.949799 10.72 373.290314 9.19 373.51001 10.39 373.736511 31.09 373.901306 11.55 374.385712 22.790001 374.474304 10.42 374.55069 9.31 374.767914 9.57 374.887909 10.92 374.977997 9.31 375.201691 21.709999 375.390991 9.86 375.414703 11.24 375.449188 21.370001 375.487701 10.17 375.612 9.65 375.959106 10.42 376.159302 9.89 376.235291 9.99 376.314209 10.25 376.420288 10.49 376.559204 11.38 377.243286 11.03 377.671204 11.47 378.136902 11.46 378.656189 1886.810059 378.810089 13.25 378.98999 13.69 379.381989 10.18 379.543091 9.5 379.657715 11.28 379.758911 17.4 379.813995 10.41 380.125702 18.700001 380.927795 9.66 381.012085 21.76 381.173615 10.31 381.543701 10.35 381.591095 9.15 382.026398 10.22 382.135895 8.85 382.399689 9.91 382.504608 9.08 382.544586 10.99 382.770111 10.76 383.213501 19.040001 383.260498 9.79 383.454895 10.62 383.471008 9.48 383.858093 10.86 383.930786 11.59 383.956604 9.94 384.746002 10.96 385.0177 10.04 385.161011 9.12 385.681213 9.75 386.037811 11.84 386.102295 20.26 386.242096 10.93 386.377686 10.57 386.527588 10.14 386.660095 9.53 386.791687 10.9 386.8797 9.31 386.925812 10.78 387.125397 9.58 387.273407 9.94 387.356201 12.22 387.783508 10.73 387.875214 43.560001 388.059906 9.77 388.496399 9.81 388.567993 1521.290039 388.70639 9.39 388.817413 10.43 388.957703 9.9 389.096497 9.7 389.155701 10.25 389.326508 269.220001 389.363312 40.360001 389.745087 10.64 390.286499 9.05 390.725403 94.599998 391.225006 201.259995 391.32019 10.59 391.671387 20.83 391.789886 10.26 391.854797 1000.98999 392.063385 8.68 392.224792 11.53 392.389191 9.23 392.4823 10.28 393.048492 9.66 393.123199 10.56 393.340912 682.22998 393.717194 9.45 394.054504 18.629999 394.137787 9.41 394.314911 9.68 394.398285 10.28 394.569611 10.27 394.727295 10.99 394.768799 10.79 395.304688 26.040001 395.633514 11.8 395.868805 9.98 395.897888 9.97 395.976288 11.21 396.391113 9.27 396.490692 20.950001 396.612091 10.55 397.091492 11.33 397.173615 9.84 397.396088 9.64 397.454987 9.53 397.675903 10.01 397.813507 10.78 398.203094 9.13 398.315613 16.389999 398.338196 10.0 398.514191 11.07 398.608307 19.280001 398.699585 9.28 399.781097 9.18 399.839386 10.56 400.287415 10.93 400.569794 18.83 400.678009 10.38 400.820587 10.06 400.950714 9.68 401.225708 9.41 401.612915 8.84 401.727112 10.24 401.746002 20.110001 401.784912 9.95 401.953613 10.64 402.471008 9.7 403.030701 26.860001 403.305511 10.29 403.347198 9.45 403.479706 47.619999 403.531799 9.79 403.549805 10.4 404.060486 38.18 404.1297 9.77 404.210114 8.97 404.232513 69.800003 405.156006 10.05 405.355804 143.630005 405.532593 20.129999 405.582611 9.88 406.006897 10.56 406.130005 18.639999 406.19281 5479700.5 406.253906 78521.25 406.329407 228231.34375 406.389496 127.120003 406.697693 11.09 406.872498 11.12 406.939087 10.48 407.196106 21570.509766 407.332794 124.550003 407.363312 11.48 407.864288 11.53 407.889404 9.6 408.091187 11.79 408.217194 41.02 408.353088 10.02 408.731293 10.75 408.874512 8.82 409.168915 10.66 409.291809 10.56 409.390686 11.04 409.710297 9.87 409.917511 9.75 410.155212 10.32 410.835114 9.98 411.236786 9.13 411.596008 9.86 411.667908 9.2 411.693298 10.91 412.269806 9.56 412.501099 11.26 412.738892 9.81 412.9552 13.24 413.007599 20.290001 413.23349 10.5 413.678192 11.43 413.729309 9.11 413.749207 10.11 413.775513 9.7 414.154297 8.86 414.397797 10.48 414.462799 18.15 414.497498 10.76 414.538208 10.42 414.725494 9.18 415.0737 12.15 415.092499 10.66 415.682892 10.3 415.806396 9.58 415.997192 9.66 416.318207 11.01 416.462006 10.22 416.490814 11.35 END IONS BEGIN IONS TITLE=CCMSLIB00013935074 PEPMASS=406.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Toremifene_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935074 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935074 SCANS=1293 40.002399 8.74 40.0168 17.809999 40.0215 11.96 40.0261 65.209999 40.033298 18.709999 40.045799 9.82 40.049301 9.38 40.062099 9.28 40.064499 8.94 40.0686 10.43 40.077999 9.26 40.078899 8.71 40.081402 9.66 40.086201 10.93 40.096802 9.46 40.099499 17.110001 40.1152 7.82 40.121101 9.0 40.126099 8.42 40.127201 9.59 40.129299 9.61 40.133701 10.59 40.154202 8.37 40.158298 7.84 40.161598 9.72 40.175701 9.66 40.183102 8.68 40.187199 7.59 40.188301 9.95 40.207699 9.82 40.217499 10.88 40.242901 8.66 40.256401 9.46 40.266499 9.15 40.275002 16.870001 40.287701 9.07 40.301899 8.96 40.305401 7.96 40.306 8.33 40.3186 7.83 40.320202 8.17 40.328602 8.35 40.329899 7.76 40.335701 9.97 40.338699 8.98 40.340599 23.57 40.363998 8.27 40.3727 8.1 40.388699 16.719999 40.394402 7.81 40.402302 9.49 40.408901 8.55 40.445499 8.96 40.449699 19.67 40.457001 8.52 40.4963 9.43 40.503201 9.59 40.504601 8.26 40.506599 8.79 40.5383 8.31 40.544201 8.74 40.5527 10.11 40.556198 18.049999 40.557999 8.39 40.558701 9.58 40.560501 7.85 40.564999 8.42 40.574299 8.79 40.587502 7.79 40.6035 8.27 40.6077 9.3 40.618599 8.94 40.619999 8.61 40.621601 8.65 40.633999 7.61 40.635899 8.94 40.637699 9.18 40.641602 8.82 40.644199 10.02 40.651001 8.82 40.670399 19.4 40.673599 8.69 40.684502 9.05 40.687901 8.71 40.690601 8.62 40.695202 8.86 40.696899 9.13 40.703499 10.21 40.705601 18.1 40.717499 8.91 40.748402 10.55 40.803799 8.36 40.8195 7.56 40.820801 9.34 40.8349 9.1 40.836201 8.32 40.859299 9.98 40.865398 9.33 40.876999 7.79 40.8843 8.56 40.886799 7.74 40.897999 9.36 40.922798 9.66 40.933102 8.99 40.937599 8.26 40.938499 10.86 40.942402 8.54 40.948799 9.01 40.9505 7.34 40.951302 9.34 40.957802 8.16 40.967701 8.64 40.970901 8.45 40.972 9.27 40.974701 9.52 40.976299 16.74 41.0098 10.49 41.024601 9.48 41.028198 8.93 41.030899 8.72 41.0317 9.29 41.038399 9224.889648 41.040199 8.91 41.048302 9.88 41.0495 17.68 41.055099 9.16 41.063702 8.93 41.083698 8.46 41.0896 8.78 41.090801 8.27 41.0919 7.08 41.093102 9.15 41.117401 17.809999 41.124199 7.53 41.134602 9.11 41.136299 7.61 41.139702 8.53 41.1437 8.94 41.144798 8.03 41.173599 8.72 41.191601 8.94 41.201698 9.47 41.202599 18.780001 41.204399 8.46 41.207199 9.95 41.2146 8.84 41.216999 9.08 41.2192 9.82 41.2202 9.26 41.222301 17.530001 41.239899 8.09 41.258202 9.51 41.2631 8.9 41.2658 8.71 41.282902 8.48 41.285099 9.3 41.285599 9.19 41.286598 15.2 41.289501 8.96 41.291302 8.78 41.298302 8.39 41.311199 10.36 41.311798 9.02 41.319801 9.08 41.324799 7.71 41.326698 11.22 41.3377 8.62 41.3396 9.61 41.344799 7.91 41.355 10.39 41.355999 9.4 41.369701 8.8 41.371399 7.96 41.3843 8.12 41.393501 9.9 41.396801 8.12 41.3979 8.29 41.4137 8.3 41.439301 15.8 41.445499 8.4 41.4487 7.71 41.449699 8.73 41.450802 9.88 41.451698 8.67 41.458302 18.290001 41.468498 7.92 41.471298 9.09 41.477501 9.18 41.4828 8.95 41.489399 17.719999 41.497101 7.88 41.505699 9.15 41.511299 9.71 41.5172 7.63 41.521999 8.7 41.5411 9.75 41.547401 9.05 41.551498 9.54 41.554699 15.98 41.555599 8.13 41.559299 7.58 41.563301 9.98 41.571201 8.37 41.574402 8.97 41.586498 8.22 41.590801 7.67 41.595798 18.190001 41.598499 8.43 41.6082 10.86 41.614201 8.72 41.624199 21.209999 41.6408 9.71 41.6502 8.58 41.660801 9.05 41.665199 17.290001 41.667198 8.96 41.671299 8.46 41.673901 7.94 41.6968 8.54 41.701302 7.39 41.730202 9.6 41.737099 9.78 41.747501 11.31 41.749199 8.38 41.751499 9.49 41.7598 8.32 41.762199 12.66 41.763 8.84 41.771999 8.0 41.777802 10.94 41.788502 9.15 41.7911 9.2 41.797001 9.81 41.798302 9.89 41.817001 7.94 41.825199 8.01 41.8368 7.82 41.8484 9.21 41.873001 9.18 41.879501 7.66 41.8867 7.86 41.887901 8.76 41.8894 9.29 41.8965 9.53 41.907101 8.99 41.9077 8.96 41.921299 8.21 41.922001 8.41 41.925999 19.870001 41.933601 8.3 41.972 9.17 41.987099 8.59 41.990601 9.36 42.004002 10.36 42.004902 8.46 42.008099 7.83 42.012798 9.55 42.021999 9.16 42.025398 8.85 42.0284 9.18 42.0312 7.31 42.032299 453.279999 42.033699 46472.410156 42.037998 8.33 42.0401 9.14 42.040699 9.89 42.041801 356.410004 42.0439 8.95 42.049198 8.84 42.058201 8.83 42.059101 8.37 42.090099 8.68 42.091099 9.83 42.095501 9.62 42.097801 8.83 42.108799 10.03 42.114498 9.31 42.126301 18.219999 42.132702 8.78 42.1502 8.61 42.151299 9.79 42.159401 8.14 42.162399 9.48 42.1689 10.87 42.1698 10.72 42.1744 7.85 42.181702 9.47 42.183201 8.57 42.185001 8.82 42.186798 9.27 42.188599 8.91 42.191101 9.47 42.1959 8.04 42.202099 9.18 42.212101 8.72 42.216801 9.01 42.220901 9.65 42.233799 17.93 42.241199 8.98 42.244499 8.97 42.250999 8.28 42.254799 9.12 42.260799 9.97 42.2616 7.89 42.263401 9.46 42.264198 8.9 42.2663 8.13 42.273998 9.03 42.2775 7.91 42.296398 10.18 42.2994 7.95 42.300201 10.62 42.317101 8.37 42.3456 8.72 42.352501 10.14 42.368599 9.26 42.369999 8.31 42.375099 8.21 42.381001 21.58 42.383701 8.69 42.386101 21.18 42.387798 9.18 42.391102 8.04 42.403999 8.67 42.404999 8.5 42.414799 9.12 42.4165 9.56 42.423401 10.47 42.43 9.54 42.4338 8.78 42.442902 10.68 42.4641 8.8 42.485802 8.47 42.488499 8.07 42.497799 8.24 42.504002 8.55 42.508499 8.96 42.510799 10.7 42.544998 8.37 42.551701 8.3 42.558498 8.18 42.560299 9.38 42.572102 9.75 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367.133911 10.51 367.466309 10.03 367.702087 9.55 367.747101 8.85 367.789795 21.309999 367.861908 9.92 368.155212 10.38 368.299103 10.79 368.601593 11.46 368.680695 9.61 368.777405 10.98 368.818512 9.63 369.328094 9.2 369.815887 19.77 369.948486 10.34 370.217102 7276.589844 370.558594 10.14 370.648987 364.299988 370.810211 9.65 370.988312 9.13 371.387787 20.370001 371.448395 9.64 371.5784 10.32 371.624298 19.969999 371.73999 19.129999 372.124512 10.07 372.54599 31.16 372.703186 20.18 373.183289 19.75 373.22821 10.62 373.827698 9.64 373.973785 9.8 374.02359 20.67 374.090607 30.58 374.590302 9.58 375.643005 9.96 375.740112 11.35 375.962097 9.43 376.330688 21.700001 376.460693 10.29 376.74469 11.01 376.819305 10.1 376.936188 10.96 377.02179 9.17 377.336487 8.89 377.7052 10.63 377.7948 9.74 378.244995 10.11 378.573914 12.09 378.628387 11.73 378.833893 10.4 379.195007 9.66 379.510986 75.18 379.90451 20.309999 379.993713 9.73 380.302704 12.1 380.523193 22.24 380.601196 9.61 381.012909 19.809999 381.140106 9.7 381.25061 20.33 381.442291 10.7 381.484497 13.12 381.615906 8.7 381.789703 10.28 382.347504 11.12 382.688995 20.709999 382.952698 10.32 383.272095 10.13 383.479187 9.75 383.69989 10.65 384.257812 19.190001 384.894714 22.43 385.027802 31.09 385.136688 9.51 385.349487 11.11 385.419312 11.27 386.000092 9.86 386.388489 11.18 386.44931 9.55 386.529205 9.28 386.86499 18.1 386.919891 9.83 387.040985 11.52 387.104492 20.559999 387.308411 9.89 387.428009 20.379999 387.536285 10.03 387.694214 19.67 387.945801 9.81 388.424805 23.059999 388.627594 23.48 388.694702 9.54 388.955505 9.6 389.188904 10.84 389.269897 10.18 389.400696 9.58 389.44931 10.02 389.580597 35.470001 389.712494 21.99 389.817505 10.84 389.880798 9.53 390.110992 10.5 390.218903 34.419998 390.676605 9.69 391.126495 19.860001 391.225006 812.599976 391.279205 10.28 391.348785 9.75 391.639496 11.13 391.828888 9.64 392.229187 9.88 392.515808 9.68 392.671295 10.78 392.80249 19.99 392.971802 20.559999 393.147888 10.43 393.225098 24.98 393.357788 20.879999 393.838715 9.85 394.288086 10.14 394.374908 9.62 394.448303 20.780001 394.827301 10.04 395.40741 21.6 395.609802 30.25 395.7323 10.12 395.920685 190.220001 396.037903 9.88 396.139893 10.89 396.548004 10.61 396.887787 20.58 397.194794 19.469999 397.455811 10.53 397.640015 10.44 397.777313 8.59 397.946198 8.66 398.084686 8.79 398.229797 10.02 398.31781 20.83 398.5242 10.3 398.919312 20.51 399.246307 9.12 399.315613 9.27 399.373199 10.42 399.427795 10.12 399.492096 9.85 399.858185 9.98 399.928589 24.85 400.043915 8.85 400.105804 9.44 400.166412 11.75 400.276001 298.839996 400.533997 19.790001 400.600494 9.79 400.651489 11.81 400.898987 9.98 401.122101 9.71 401.223907 9.71 401.316711 11.65 401.387299 10.06 401.607788 10.18 401.864288 12.2 401.962189 29.99 402.095398 10.3 402.59079 9.77 402.756714 10.58 402.829987 30.620001 402.89389 12.13 403.339813 10.38 403.459106 19.75 403.650085 10.48 404.11969 10.73 404.2453 31.690001 404.601715 11.01 404.90741 10.67 405.022705 10.61 405.153809 8.66 405.600494 11.78 405.676697 10.85 406.098907 13.99 406.193909 302041.75 406.253113 58379.171875 406.325897 4698.850098 406.556702 10.38 406.795593 9.41 407.04541 9.63 407.139008 11.18 407.199707 497.26001 407.252808 34.18 407.316498 10.09 407.578003 10.71 407.641205 30.030001 407.845612 9.19 407.903992 20.549999 408.440308 9.76 408.560486 10.11 408.885895 10.1 409.049805 10.4 409.171906 24.1 409.274994 10.99 409.337311 9.15 409.552887 10.75 409.851013 10.21 410.326813 9.96 410.480194 10.94 410.5755 19.459999 410.655609 9.04 411.025085 9.57 411.096008 23.559999 411.200989 10.0 411.266205 9.46 411.3508 11.2 411.543213 10.72 411.776703 10.06 411.847687 12.03 412.117188 10.1 412.209686 13.01 412.303101 9.98 412.376892 20.879999 412.531708 10.02 412.779694 21.049999 413.252106 9.63 413.303711 11.03 413.547485 10.41 413.620789 8.47 413.908813 10.46 414.109985 9.93 414.191498 9.84 414.471313 10.29 414.770996 9.35 414.872192 32.119999 414.940399 11.18 415.046295 9.28 415.399689 9.79 415.587402 9.22 415.715393 10.62 415.816101 11.01 416.032288 9.04 416.197906 10.29 416.560089 20.950001 416.706512 10.27 416.840088 31.629999 416.91391 11.41 END IONS BEGIN IONS TITLE=CCMSLIB00013935075 PEPMASS=406.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Toremifene_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935075 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935075 SCANS=1294 40.003601 8.74 40.026199 163.320007 40.028801 7.93 40.039501 10.68 40.062599 65.339996 40.0741 9.56 40.082699 18.51 40.105099 8.86 40.1432 7.95 40.151901 16.889999 40.157001 10.36 40.159901 104.349998 40.162899 8.19 40.167 9.89 40.185902 8.51 40.187 10.41 40.196201 9.06 40.232399 8.62 40.238701 8.64 40.2463 17.98 40.248199 10.26 40.2672 144.119995 40.272701 8.51 40.274502 8.81 40.276501 9.87 40.282299 8.97 40.300999 8.46 40.308701 10.02 40.310101 10.01 40.337101 8.05 40.3494 9.27 40.352901 15.35 40.356602 8.03 40.405899 8.49 40.409302 8.21 40.4104 9.04 40.414398 9.88 40.418499 9.93 40.4263 8.58 40.428902 17.59 40.433201 8.69 40.4342 10.88 40.455002 10.7 40.4645 7.58 40.467999 9.22 40.476101 19.57 40.487499 9.09 40.4949 8.26 40.499298 7.6 40.500702 7.09 40.501301 9.56 40.5023 8.24 40.5116 16.629999 40.5121 8.7 40.512798 11.08 40.516499 8.05 40.519901 8.62 40.520802 9.51 40.5275 10.19 40.535999 8.86 40.5676 9.0 40.577599 17.09 40.5919 9.0 40.594101 8.87 40.603001 9.25 40.610199 9.86 40.6119 9.78 40.620201 9.3 40.630299 11.05 40.631401 9.1 40.643501 8.9 40.651001 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208.602798 20.290001 208.674805 8.91 208.746994 10.31 208.840805 9.71 208.872696 9.08 208.998901 10.81 209.095901 6026.299805 209.157898 8.62 209.423904 10.97 209.535294 8.82 209.557907 9.06 209.683701 10.78 209.800995 19.42 209.858704 11.79 209.927307 9.4 209.947601 9.56 209.988998 10.69 210.074402 9.96 210.127701 403.220001 210.174194 10.63 210.2005 20.540001 210.237503 9.89 210.302597 9.9 210.370895 10.14 210.584198 40.880001 210.624405 340.029999 210.825394 10.28 211.118301 10.03 211.135406 272.450012 211.273193 151.130005 211.401398 9.97 211.464096 9.95 211.588898 9.79 211.662292 9.69 211.710205 10.56 211.787399 8.58 211.930695 20.620001 212.019897 10.96 212.095703 9.04 212.112198 8.71 212.281998 9.18 212.311707 10.63 212.357407 9.86 212.384995 9.16 212.539993 9.29 212.603607 9.87 212.620193 19.98 212.783997 9.5 212.827194 9.97 212.869003 11.21 212.900803 9.48 212.934006 9.65 212.978195 9.21 213.013397 18.48 213.033295 10.78 213.182007 9.78 213.212296 12.06 213.337708 10.6 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9.96 218.395905 20.99 218.429993 8.58 218.572296 9.29 218.603302 9.3 218.770096 10.49 219.080795 4434.439941 219.116501 2433.189941 219.148804 9.9 219.2435 9.22 219.267899 9.33 219.300095 9.64 219.368195 13.11 219.395706 12.11 219.502396 10.05 219.544006 10.39 219.570999 10.38 219.806793 38.32 219.833801 9.28 219.861801 9.39 219.903397 10.87 220.028107 19.889999 220.087906 853.409973 220.115402 10.5 220.310501 9.34 220.405701 8.92 220.451004 21.34 220.465393 8.57 220.516098 9.45 220.591095 9.41 220.617294 10.43 220.712204 9.17 220.750504 9.29 220.849304 9.35 220.884995 11.39 220.975403 9.76 221.037399 10.6 221.096405 7587.649902 221.169998 9.62 221.261002 13.44 221.298096 413.190002 221.353607 21.059999 221.767197 9.38 221.807297 11.57 222.003296 11.57 222.036102 21.280001 222.074097 9.88 222.130005 9.41 222.231003 10.41 222.358902 9.04 222.390701 9.62 222.574905 20.530001 222.664902 8.85 222.771301 23.309999 222.828705 9.6 223.122498 9.34 223.337097 29.42 223.441895 19.610001 223.513397 9.58 223.630798 8.92 223.839096 9.9 223.996902 30.280001 224.3004 8.56 224.366104 9.9 224.477203 9.61 224.562698 35.099998 224.622696 9.83 224.638702 9.96 224.951294 8.8 224.983398 10.93 225.028 10.63 225.153595 8.93 225.219299 11.3 225.363403 19.67 225.397293 10.73 225.453293 9.47 225.6521 19.74 225.815796 54.82 225.902496 11.2 225.922195 24.690001 225.966003 9.9 226.121597 10.99 226.1707 9.08 226.188797 9.94 226.454498 9.66 226.548492 10.85 226.6651 10.13 226.729507 9.71 226.776901 18.860001 226.946701 9.56 227.031906 10.28 227.061203 759.02002 227.092407 11.05 227.200607 1578.72998 227.321899 10.06 227.541397 10.06 227.5625 18.43 227.827103 11.03 227.853699 11.36 227.914703 19.18 227.947998 10.82 228.014404 9.15 228.094193 1390.819946 228.137497 9.77 228.204102 756.549988 228.255493 9.39 228.557205 10.34 228.584396 18.82 228.740997 12.26 228.808395 10.53 229.101303 8563.419922 229.204697 11.83 229.220901 9.66 229.352997 10.12 229.475296 9.84 229.544006 11.29 229.616501 9.66 229.732803 38.41 229.7883 10.23 229.878799 8.51 230.029495 11.88 230.052597 10.75 230.249802 9.06 230.3134 9.69 230.336105 9.18 230.3806 12.0 230.478195 11.1 230.524506 10.53 230.574005 10.23 230.684006 20.0 230.715897 10.61 230.731903 11.95 230.843796 9.05 230.921707 19.6 230.961807 9.78 231.0802 277.179993 231.116898 17.030001 231.145996 9.91 231.345703 9.39 231.439301 20.950001 231.499496 9.61 231.578796 9.93 231.600494 11.76 231.719696 9.52 231.807999 11.13 231.942398 9.75 232.088104 7165.259766 232.109604 10.1 232.250595 9.31 232.4104 10.83 232.457993 11.2 232.634995 9.81 232.704102 8.72 232.730499 9.34 232.849106 9.37 232.910095 9.58 233.094894 237.149994 233.120193 9.46 233.334793 9.98 233.395996 9.76 233.448196 10.03 233.472504 10.37 233.526398 9.57 233.645004 10.23 233.874496 30.049999 233.982605 9.09 234.083206 9.84 234.104095 8623.179688 234.132202 8.86 234.1577 11.11 234.282806 8.77 234.386307 17.620001 234.412201 10.64 234.494995 10.3 234.779404 9.44 234.880707 12.13 234.942093 9.42 234.996597 9.73 235.066299 9.86 235.1828 8.66 235.220703 9.32 235.460495 9.36 235.512299 10.72 235.924301 9.37 236.130295 8.92 236.231094 11.43 236.250397 10.15 236.375198 8.53 236.647903 21.49 236.734604 11.28 236.758698 9.07 236.792694 9.45 236.856094 8.87 236.962601 8.27 237.028595 11.54 237.153 9.82 237.275208 9.92 237.308502 11.07 237.338806 10.75 237.610992 11.12 237.695496 337.329987 237.814896 9.54 238.059204 9.21 238.092102 19.25 238.154907 9.85 238.185806 9.5 238.2827 10.19 238.571594 30.16 238.600906 10.32 238.7258 9.96 238.8134 9.86 238.849304 9.01 239.007095 10.82 239.050598 9.78 239.069 10.05 239.085602 213.619995 239.256897 11.11 239.274597 9.06 239.298401 10.82 239.381104 10.02 239.421005 9.4 239.700394 8.66 239.744202 8.84 239.763504 9.37 239.9599 9.34 240.064697 11.23 240.0914 25.93 240.160095 11.03 240.364807 10.65 240.422699 9.32 240.508194 20.67 240.531006 9.17 240.591705 10.05 240.627197 10.26 240.643707 9.83 240.772095 9.4 240.807098 10.86 241.065903 10.13 241.101303 4777.200195 241.157593 8.74 241.216599 63.669998 241.542603 10.26 241.579697 9.74 241.639297 11.51 241.689102 8.93 241.978806 10.26 242.0737 9.81 242.108795 7646.040039 242.155701 11.13 242.508896 11.21 242.729401 8.6 242.818604 8.6 242.865601 30.040001 242.916794 9.15 243.045807 20.24 243.095398 9.81 243.116196 622.039978 243.200699 9.55 243.368393 9.49 243.405106 19.16 243.462204 8.99 243.767593 9.55 244.166595 9.75 244.214096 9.2 244.278 18.26 244.502304 10.69 244.552597 11.15 244.571396 8.92 244.645599 10.43 244.736099 9.19 244.794601 10.15 244.8582 9.23 244.876999 9.64 244.995804 9.56 245.020294 9.54 245.168594 9.8 245.229507 9.46 245.503098 10.0 245.708099 9.37 245.741302 9.17 245.911301 11.05 246.143799 11.11 246.305099 9.14 246.347702 10.4 246.444107 10.77 246.492706 10.2 246.512604 9.54 246.965195 10.9 247.070999 384.320007 247.112106 13728.110352 247.151794 10.39 247.212799 9.51 247.283295 9.0 247.433701 10.18 247.654007 18.870001 247.781296 9.0 247.870407 10.0 248.028702 8.93 248.245804 10.29 248.275803 9.19 248.322495 10.39 248.481094 10.21 248.503204 10.51 248.538605 10.82 248.729507 10.77 248.782303 30.799999 248.990906 9.23 249.050293 18.43 249.290207 11.84 249.428802 11.14 249.516602 9.74 249.593002 9.64 249.616699 20.73 249.711105 10.01 249.813293 9.12 249.970398 32.950001 250.092697 17.790001 250.139801 9.35 250.204895 11.74 250.616302 9.58 250.830505 10.01 250.906601 30.690001 250.924698 19.190001 251.0215 9.12 251.058594 9.86 251.081299 10.94 251.221207 9.96 251.261505 21.43 251.461899 9.76 251.693405 10.08 251.764694 9.78 251.847794 8.83 251.868393 9.98 251.916595 10.55 252.031693 9.19 252.070099 11.55 252.095306 43.450001 252.202301 10.6 252.237503 20.049999 252.364899 27.58 252.561096 9.43 252.670303 20.4 252.823807 19.700001 252.911102 161.110001 252.942398 9.59 253.101395 7440.870117 253.140198 18.91 253.184692 9.7 253.234894 9.42 253.429794 9.86 253.460495 9.43 253.641998 9.73 253.780899 10.85 253.973099 9.8 254.0634 9.59 254.109207 19468.960938 254.285599 11.05 254.311295 10.65 254.447998 10.65 254.525894 10.81 254.595901 8.92 254.6465 20.209999 254.715897 20.09 254.790298 10.09 255.117798 3997.570068 255.231995 137.389999 255.514603 9.4 255.583405 19.43 255.745605 9.6 256.032104 9.52 256.072388 10.06 256.164215 9.59 256.234985 53.669998 256.551514 10.86 256.602386 10.78 256.941315 10.32 257.076813 9.67 257.155792 11.02 257.26709 9.76 257.340088 10.38 257.454895 18.690001 257.537811 10.19 257.565002 9.63 257.587494 10.02 257.6138 8.96 257.700195 10.5 257.917786 10.61 258.200897 10.11 258.326202 10.05 258.4216 13.87 258.528595 10.98 258.941711 9.35 259.011414 10.88 259.281586 10.12 259.407104 9.33 259.474609 9.31 259.560211 9.15 259.6492 22.73 259.840302 10.4 260.154114 9.85 260.181213 9.9 260.250488 10.35 260.380493 9.24 260.474213 9.69 260.659912 18.82 260.827911 9.39 260.920013 18.110001 260.9953 9.51 261.085297 8.45 261.111694 9.33 261.193909 10.74 261.271912 10.32 261.451996 9.15 261.488098 25.129999 261.793488 9.61 261.868011 11.69 261.897614 10.35 261.990112 10.51 262.169891 29.33 262.435699 9.14 262.526886 9.72 262.578613 9.55 262.629608 10.52 262.674103 9.03 262.875488 9.83 263.077393 9.47 263.181091 10.02 263.228394 9.74 263.275085 10.69 263.40979 19.82 263.462494 9.71 263.494202 10.68 263.5578 22.43 263.585785 8.93 263.820709 10.94 264.143311 9.21 264.171814 11.51 264.4888 10.21 264.691315 10.67 264.845001 9.4 264.868408 8.83 264.943512 9.77 264.969208 9.88 265.064087 30.559999 265.101196 2918.389893 265.414795 11.96 265.837494 19.42 265.875488 10.22 265.950195 8.91 266.109406 292.070007 266.161804 12.74 266.211212 10.73 266.276703 10.23 266.303497 9.53 266.373413 9.34 266.440186 11.7 266.479004 29.82 266.541687 8.96 266.602112 19.709999 266.869812 8.83 266.92099 9.62 267.118713 713.75 267.174286 10.26 267.374908 19.110001 267.513397 9.15 267.564087 9.35 267.588409 9.86 267.760193 28.969999 267.8703 10.98 268.043488 9.23 268.125214 277.179993 268.165405 9.83 268.190094 19.48 268.278809 9.91 268.445587 8.81 268.501892 9.16 268.712891 10.06 268.761505 10.86 268.804291 9.49 268.844208 11.95 268.91861 10.18 268.96991 9.41 269.041687 10.5 269.063995 10.63 269.098206 1474.099976 269.132385 5290.410156 269.217102 9.25 269.315704 9.18 270.028503 9.5 270.104309 12741.469727 270.140594 27.280001 270.253906 18.74 270.297791 10.18 270.329193 10.24 270.44519 9.39 270.645111 9.49 270.847504 22.16 270.925415 11.61 271.111389 266.890015 271.461487 10.17 271.499603 13.29 271.522888 9.52 271.623688 10.45 271.685486 12.56 271.77179 9.74 271.859589 21.1 272.062195 10.06 272.14151 23.25 272.187897 10.48 272.388306 19.26 272.418213 9.37 272.487091 9.9 272.850098 18.370001 272.950806 10.14 272.988098 10.31 273.010315 10.35 273.036987 9.65 273.07019 9.47 273.220215 10.69 273.40979 9.31 273.434509 9.34 273.844391 12.03 273.880493 10.55 273.9617 11.72 274.116089 8.75 274.174011 8.95 274.598907 10.31 274.656708 10.12 274.77359 19.5 274.927887 9.32 275.027588 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308.50531 8.53 308.790009 30.459999 308.820099 10.28 308.9039 19.59 309.013611 9.96 309.220306 9.96 309.339905 10.0 309.538208 9.26 309.625 9.4 309.783691 22.559999 309.999115 10.37 310.207794 21.16 310.563812 20.219999 310.648804 10.58 310.997406 11.87 311.204712 9.46 311.439514 9.59 311.468414 10.73 311.537292 9.93 311.67041 18.870001 311.848114 9.66 311.890198 10.05 311.957306 32.48 312.063995 10.96 312.255615 21.799999 312.367493 9.99 312.618713 19.200001 312.793488 18.91 312.876587 11.49 313.022308 9.38 313.070709 10.63 313.344513 9.9 313.439606 9.32 313.660309 246.699997 313.82019 10.26 313.979401 11.78 314.305115 9.24 314.556885 9.52 314.794586 11.46 315.276093 10.22 315.453003 11.67 315.578308 23.870001 315.625 9.2 315.699097 22.459999 315.823792 9.19 315.872986 8.51 316.048096 10.02 316.267914 20.629999 316.324585 10.27 316.599213 9.51 316.646912 11.51 317.110413 405.890015 317.330505 9.04 317.373901 10.21 317.456787 21.84 317.554596 9.46 317.736298 466.779999 318.101715 8.92 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11.16 326.649994 10.26 326.789307 9.71 326.8703 8.99 327.044708 10.37 327.34491 10.91 327.41861 10.58 327.618988 10.57 327.972198 9.55 328.003113 9.71 328.059814 8.91 328.130096 22.370001 328.202087 10.91 328.539886 10.0 328.60849 10.21 328.872498 19.540001 328.934296 10.32 329.048309 159.460007 329.174011 9.48 329.309692 9.72 329.580292 10.23 329.728485 20.17 330.016388 10.41 330.175903 9.89 330.27829 10.25 330.427704 8.97 330.724915 9.54 330.78241 10.11 330.861603 9.88 330.976593 8.98 331.017609 20.540001 331.396301 12.06 331.429901 9.13 331.693695 8.8 331.7724 9.85 331.882202 10.32 332.454315 9.86 332.58139 11.62 332.808594 20.98 332.971985 10.03 333.218811 134.550003 333.537811 9.21 333.740997 9.76 333.832886 9.93 334.183807 10.73 334.294891 10.68 334.473389 20.049999 334.527496 9.13 335.054291 12.67 335.173187 19.65 335.311798 9.53 335.390991 9.27 335.641815 10.22 335.701904 18.950001 335.758392 22.83 336.073914 23.23 336.503815 10.79 336.561096 8.66 336.753815 19.889999 336.959808 8.72 337.117615 11.24 337.303894 469.290009 337.557587 9.44 337.630615 8.98 337.739197 24.24 337.997589 11.28 338.052612 18.709999 338.097504 31.379999 338.334503 10.4 338.451385 9.62 338.706085 9.74 338.814911 10.89 338.948486 9.24 339.566895 29.23 339.701385 9.39 339.935211 19.610001 340.326385 10.19 340.388214 12.29 340.426514 9.71 340.489288 10.8 340.622986 9.41 341.284698 291.600006 341.445892 9.8 341.516815 10.18 341.62381 9.98 342.351013 11.15 342.799591 10.03 342.923615 11.05 343.134003 19.75 343.222198 9.37 343.609589 274.980011 344.104309 10.89 344.237915 11.11 344.311798 8.75 344.529388 9.83 344.674805 9.92 344.840515 9.18 345.102295 8.72 345.442596 554.119995 345.516296 9.39 345.831787 10.82 345.931885 19.82 346.002899 18.5 346.360901 10.31 346.416107 11.6 347.371185 10.79 347.418488 10.57 347.497498 10.17 347.657288 17.77 347.760712 9.1 347.984406 10.08 348.130707 8.95 348.280304 11.04 348.4729 19.27 348.968292 9.61 349.160095 10.1 349.231598 21.040001 349.44751 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360.325287 82.82 361.064789 10.36 361.111694 10.58 361.229401 10.61 361.386688 9.49 361.692596 10.5 361.865387 10.21 361.951904 20.43 362.007812 9.0 362.169189 18.780001 362.312897 10.82 362.354095 30.9 362.467987 9.73 363.102203 10.63 363.484009 18.43 363.525513 10.32 363.616486 11.2 363.729706 20.219999 364.343109 20.98 364.866699 10.8 364.993988 11.02 365.150513 10.85 365.229309 10.88 365.275391 9.77 365.410004 9.51 365.567505 10.47 365.771606 10.1 366.104004 287.279999 366.544098 42.41 366.638885 10.48 366.771515 22.33 367.079407 11.85 367.195007 18.190001 367.278503 8.83 367.728302 19.059999 367.997986 9.54 368.15979 19.49 368.371002 10.22 368.565491 21.07 368.649811 9.4 368.694885 9.73 368.756409 129.339996 368.908691 8.98 368.992889 307.899994 369.061188 9.35 369.166412 13.58 369.320496 9.14 369.370087 18.43 369.432007 12.26 369.472412 10.36 369.559113 10.69 369.695007 10.45 369.790894 50.380001 369.910797 20.24 369.955902 171.050003 370.260193 9.56 370.359894 10.97 371.043091 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385.432587 10.71 385.660187 11.04 385.712189 9.42 386.074188 23.41 386.195801 9.45 386.534698 11.21 387.049805 10.53 387.754791 18.85 387.891998 10.89 387.976593 9.66 388.766296 10.88 388.857513 8.69 388.935486 8.91 389.127686 10.25 389.325409 9.77 389.378204 27.950001 389.638397 24.76 389.77829 10.94 390.112305 10.01 390.219788 9.49 390.287598 9.28 390.865295 9.93 391.225494 960.22998 391.620697 9.97 391.847412 9.06 392.023193 20.870001 392.205292 10.11 392.75 8.79 393.161713 20.299999 393.520111 9.33 393.727295 9.42 393.8685 9.73 394.654785 29.620001 394.718292 11.72 394.784912 10.48 395.015594 9.42 395.194489 9.79 395.445587 9.65 395.500885 9.95 395.655304 10.3 395.757904 8.92 395.828186 21.639999 395.934814 18.870001 396.403809 19.540001 396.524414 10.5 397.104797 8.62 397.274597 8.95 397.682007 9.13 397.781708 20.57 397.93811 9.34 398.105011 20.0 398.374603 10.66 398.599213 10.56 398.735901 19.6 398.964386 9.86 399.066498 7.88 399.515106 407.130005 399.615997 9.83 399.686493 20.110001 399.861603 20.93 399.975494 19.91 400.161591 9.71 400.510498 9.37 400.634186 24.690001 400.723602 9.78 400.899597 28.84 400.982086 11.17 401.171295 10.8 401.525696 10.19 401.65451 10.49 402.782013 11.02 402.871613 20.610001 403.068909 19.66 403.147888 20.99 403.677307 22.299999 403.757385 12.85 403.834991 10.53 403.896088 20.07 404.19339 11.73 404.263885 9.89 404.461487 9.23 404.629791 11.17 404.689514 8.68 404.836914 10.11 404.967896 10.68 405.211304 21.559999 405.535309 11.96 405.867889 18.889999 406.004913 10.14 406.194397 341.700012 406.253204 38636.390625 406.315796 71.239998 406.454987 10.41 406.589905 21.360001 406.794403 9.21 406.875488 8.8 406.934998 20.02 407.270599 22.43 407.454498 30.99 407.556 10.56 407.664612 9.94 407.758392 8.5 407.862396 9.56 408.285889 20.25 408.545502 20.629999 408.655487 10.22 408.725189 10.78 408.802094 9.3 409.070312 8.77 409.232513 9.65 409.399994 20.23 409.647614 9.1 410.110504 23.540001 410.344604 22.59 410.536194 19.01 410.617493 20.190001 410.859985 9.91 411.158997 20.93 411.297211 9.81 411.354095 8.85 411.40799 9.07 411.515106 19.01 411.823212 10.54 412.045898 9.74 412.098907 10.86 412.167114 10.78 412.493988 9.39 413.168304 10.45 413.901215 20.33 414.002686 285.119995 414.154388 32.470001 414.340302 19.790001 414.525085 9.36 414.589905 10.72 414.7435 9.21 414.812988 9.91 414.944611 11.69 415.128906 10.74 415.493103 12.19 415.664612 21.040001 415.78949 11.66 415.889313 9.43 416.370392 9.09 416.638702 29.860001 416.724213 10.74 END IONS BEGIN IONS TITLE=CCMSLIB00013935076 PEPMASS=406.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Toremifene_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935076 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935076 SCANS=1295 40.005901 9.32 40.012501 8.27 40.0252 8.37 40.0261 315.440002 40.063599 8.45 40.0672 8.69 40.0867 8.19 40.125999 9.84 40.1343 8.86 40.135201 10.34 40.138599 8.18 40.143299 8.84 40.152699 10.27 40.16 9.09 40.161999 18.389999 40.1744 8.33 40.1772 9.05 40.194901 9.23 40.215698 16.33 40.239601 9.39 40.242001 7.98 40.268398 9.11 40.274899 9.72 40.2897 8.67 40.292801 9.25 40.298 8.54 40.300201 8.55 40.307598 7.8 40.3088 8.13 40.333401 9.16 40.334099 8.91 40.3354 7.5 40.344799 8.68 40.3508 8.53 40.357601 11.83 40.360199 9.39 40.372002 7.28 40.391602 8.6 40.393501 8.55 40.397301 8.7 40.4081 8.8 40.41 19.879999 40.418301 8.8 40.430302 8.19 40.431499 10.43 40.438301 9.74 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402.927002 10.64 403.439789 11.11 403.59201 10.05 403.791809 9.18 403.967285 10.27 404.552704 29.790001 404.657715 10.89 404.709991 9.84 405.039215 8.89 405.145294 10.65 405.204315 11.85 405.28479 20.780001 405.367493 11.0 405.439392 10.86 405.650787 12.53 405.816406 18.74 405.925293 8.92 405.982605 21.549999 406.182709 43.130001 406.253296 4272.330078 406.310303 19.34 406.416504 10.23 406.982605 9.88 407.243103 9.78 407.373596 10.39 407.522614 12.53 407.910095 9.7 408.151794 22.09 408.318207 11.18 408.991699 10.74 409.126099 29.58 409.292114 9.04 409.398407 11.44 409.450714 9.41 409.502899 22.780001 409.881012 11.75 410.004913 10.02 410.351715 375.839996 410.537811 10.14 411.900299 10.32 412.045197 9.84 412.540588 10.67 412.721588 10.52 412.802887 10.58 412.960205 32.209999 413.052185 9.29 413.122711 12.52 413.231201 9.71 413.389191 10.01 413.466492 9.87 413.63739 10.51 414.304199 20.25 414.54071 11.52 414.634308 10.9 414.988403 18.58 415.563293 10.41 415.638794 20.74 415.892914 11.08 415.993011 11.82 416.323303 9.76 416.727692 9.05 416.891815 12.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935077 PEPMASS=406.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Toremifene_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935077 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935077 SCANS=1296 40.024399 10.17 40.0261 499.720001 40.071499 7.91 40.080299 8.42 40.107201 16.98 40.1129 8.03 40.114101 10.0 40.1329 8.51 40.148998 8.37 40.154999 7.88 40.156101 9.09 40.193699 9.98 40.2075 8.3 40.222198 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412.903107 10.24 413.49469 11.77 413.629913 10.85 413.764893 21.6 413.855804 9.39 414.083008 9.25 414.149994 12.03 414.299713 9.22 414.93631 10.3 415.189606 9.48 415.307404 11.32 415.414093 21.200001 415.76181 8.79 416.169586 9.64 416.216888 11.67 416.276398 18.74 416.561188 11.23 416.653198 10.09 416.752289 20.42 416.993103 9.35 END IONS BEGIN IONS TITLE=CCMSLIB00013935078 PEPMASS=406.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Toremifene_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935078 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935078 SCANS=1297 40.0261 666.070007 40.702301 419.160004 41.025799 588.369995 41.038399 43319.929688 42.0336 339029.25 42.035801 3463.77002 42.041698 1619.969971 43.0177 1386.449951 43.0229 347.980011 43.0415 941.530029 43.054001 35886.128906 43.650002 291.23999 44.049301 843858.875 44.051498 10060.320312 44.052502 1702.76001 44.0574 1581.72998 44.737 316.470001 45.033298 32334.109375 45.055302 1635.869995 45.057098 73963.0 46.036598 533.859985 46.064999 11104.240234 46.356701 416.679993 49.549099 500.279999 52.917 8361.950195 52.917999 8805.379883 52.918999 9648.860352 52.919899 6218.290039 52.922798 474.899994 53.440399 349.51001 54.4431 459.910004 55.054001 7972.950195 56.046398 456.570007 56.049198 160094.796875 56.4725 423.23999 57.033298 933.150024 57.054199 933.659973 57.057098 203243.1875 57.069599 93891.9375 58.062302 859.72998 58.064899 63750.921875 58.073002 6217.560059 59.048901 26301.679688 60.0522 871.179993 62.3111 372.929993 63.531101 298.359985 65.038498 2199.780029 67.054001 526.619995 67.185898 388.420013 69.069702 2493.649902 70.064796 581100.5 71.072701 13476.219727 71.085297 14468.860352 71.929497 5123.27002 72.076698 400.880005 72.080498 2819177.0 72.0886 999.049988 72.232101 4873.589844 73.084 354.320007 73.306396 319.410004 77.0383 3888.959961 79.054001 2161.090088 80.512497 356.190002 81.069702 504.369995 82.253998 407.589996 85.100899 837.190002 88.945801 454.070007 90.821602 282.089996 91.048698 917.570007 91.054001 119301.921875 94.064903 4927.629883 94.246399 294.420013 95.049103 5378.870117 96.2155 499.220001 100.111 337.799988 103.054001 42663.648438 104.7117 285.119995 105.069603 2138.100098 106.065002 389.799988 107.049004 11437.669922 115.054001 14575.459961 117.057198 331.700012 117.070198 1708.939941 118.064903 32863.128906 119.085297 2045.670044 125.015099 4838.310059 127.0541 7637.970215 128.061798 44357.261719 134.096207 1441.670044 141.069702 3971.689941 145.064697 23784.730469 145.427307 472.73999 152.061996 6112.660156 152.101105 441.779999 153.070007 929.51001 154.662506 4408.089844 154.677307 2515.449951 155.060196 11275.679688 158.908005 333.0 165.069702 31176.320312 166.077301 706.469971 167.085205 893.330017 168.093094 296.769989 170.503403 335.0 173.721298 395.48999 177.069702 333.630005 178.077499 41132.511719 179.085495 15105.780273 180.080597 4136.189941 181.065002 336.570007 181.088501 14151.120117 189.069794 29742.820312 190.077606 33299.910156 191.085495 42704.730469 192.092896 4140.799805 194.0728 4300.359863 194.096497 2055.830078 194.3125 379.910004 195.104294 550.030029 196.112 71223.953125 202.077606 33885.609375 203.085495 52242.871094 204.093307 31488.970703 205.101395 5167.240234 207.080505 28468.599609 215.0858 14954.459961 217.100403 711.179993 219.080093 4437.490234 220.087997 292.279999 226.078003 1801.459961 227.085999 3427.139893 228.093307 18393.279297 231.080399 1453.660034 239.085693 25362.439453 240.093307 8988.240234 241.101196 32666.140625 242.108902 4153.609863 252.093506 42771.410156 253.101303 51253.160156 254.109207 12728.120117 255.116806 1045.540039 263.086792 705.52002 265.101105 21141.119141 266.109589 499.540009 267.115906 1664.839966 268.087097 324.220001 269.096802 3511.179932 277.101715 1720.530029 278.108795 327.459991 278.291809 304.230011 281.096191 7869.120117 283.112488 1874.209961 285.423706 413.679993 327.932404 496.660004 336.289093 467.73999 373.298309 464.51001 404.897705 405.98999 407.437714 370.220001 END IONS BEGIN IONS TITLE=CCMSLIB00013935079 PEPMASS=406.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Toremifene_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- INCHIAUX=XFCLJVABOIYOMF-QPLCGJKRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935079 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935079 SCANS=1298 55.054001 3091.909912 56.049198 144717.65625 57.033298 681.340027 57.057098 125110.21875 57.069599 72479.34375 58.062199 543.919983 58.064899 65021.488281 58.073002 4503.5 58.376099 425.100006 59.048901 24933.869141 60.0522 923.950012 60.092999 538.580017 61.280602 373.100006 63.252499 440.059998 65.038399 3319.899902 69.069603 3994.679932 70.064903 443136.6875 71.0728 10867.80957 71.085297 33226.121094 71.929497 9116.620117 71.980698 423.600006 72.076698 434.779999 72.080498 3599135.0 72.0886 2396.149902 72.232101 9726.719727 72.235802 695.380005 72.317101 417.809998 73.084 1322.619995 77.038399 8832.629883 79.053902 1762.839966 81.604301 387.200012 83.085297 559.940002 85.100899 11994.950195 86.104301 1200.160034 87.0438 548.51001 89.059402 1491.599976 91.048302 761.450012 91.054001 117864.039062 94.064796 1816.380005 95.048897 8026.180176 95.085297 404.709991 97.100998 413.910004 103.038696 507.970001 103.054001 34836.679688 104.939598 419.25 105.069702 3760.909912 106.064903 383.589996 107.048897 16613.109375 115.054001 15480.160156 117.056999 885.419983 117.07 3395.310059 118.064903 17270.130859 119.085297 15334.719727 125.015297 4902.029785 125.462898 399.459991 126.0467 585.630005 126.2164 401.149994 127.054199 6386.209961 128.061905 46373.199219 129.070099 475.480011 133.064606 421.23999 134.096207 784.049988 137.941193 363.640015 141.069397 3953.340088 144.023102 549.849976 144.378998 369.350006 145.064697 22573.720703 147.656799 5056.569824 147.664993 23246.339844 147.675507 48642.371094 147.698196 42735.160156 147.707397 26362.609375 147.715195 9341.910156 147.724899 606.460022 147.732605 1161.969971 147.741592 751.219971 152.061707 10627.709961 153.069199 986.23999 155.060394 11004.55957 157.836304 504.649994 159.249207 363.339996 163.030701 20118.800781 164.062195 1052.069946 164.750305 374.369995 165.069702 40455.628906 166.077499 1101.550049 167.085297 9044.360352 169.064194 529.419983 176.062195 1705.170044 177.070007 1579.859985 178.077606 49623.75 179.085602 10892.549805 180.080505 6384.52002 181.064407 1878.48999 181.088303 4917.549805 184.873596 454.130005 189.069794 45350.910156 190.077698 37104.03125 191.085495 40008.28125 191.104004 434.079987 192.093201 6753.049805 194.072205 3286.47998 194.096298 1238.709961 195.103806 703.809998 196.111893 83215.492188 201.070206 585.859985 202.077606 51366.03125 203.085495 59187.28125 204.093307 40945.128906 205.101196 70378.359375 207.080597 27313.140625 207.177399 421.269989 208.088806 1421.599976 215.085403 20193.849609 216.091797 710.469971 217.101593 1839.27002 218.072296 461.350006 219.080505 7625.560059 219.117203 843.679993 220.087204 995.210022 221.096405 3508.159912 226.077698 18020.599609 227.085999 5599.160156 227.200699 454.26001 228.093506 20530.310547 229.101303 7339.259766 231.0811 2504.199951 232.087997 3983.159912 233.096405 1006.559998 234.103394 3523.320068 237.0186 420.51001 238.076004 535.049988 239.085693 57246.828125 240.093506 15338.400391 241.101395 32280.810547 242.109207 13816.549805 247.111801 5307.240234 250.077896 9765.5 251.0858 2119.699951 252.093506 113633.953125 253.101395 57469.640625 254.109207 34134.070312 255.116898 6709.870117 263.08609 10359.269531 264.094696 896.349976 265.101288 36748.558594 266.108887 2349.070068 267.117188 5314.060059 268.089111 3484.550049 268.125793 723.0 269.096588 9310.799805 269.131592 4684.220215 270.104004 13895.290039 270.13501 387.799988 271.11319 521.119995 276.093292 5888.149902 277.101807 2773.929932 278.109314 693.580017 279.117188 6039.859863 281.096588 15193.469727 282.103912 2636.540039 283.112305 16938.140625 285.127594 12329.980469 297.127411 2786.080078 298.135712 7552.890137 391.225311 1504.209961 398.769592 472.440002 406.19339 1254.030029 406.253204 50144.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013935080 PEPMASS=607.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fulvestrant_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 INCHIAUX=VWUXBMIQPBEWFH-WCCTWKNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935080 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935080 SCANS=1299 47.952099 1332.459961 52.917301 12630.360352 52.918301 14221.639648 52.919899 11471.849609 109.100899 2196.530029 154.661499 3763.149902 154.677994 2504.27002 159.080597 2606.870117 467.204498 7371.560059 493.220398 4858.310059 589.314209 39008.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013935081 PEPMASS=607.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fulvestrant_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 INCHIAUX=VWUXBMIQPBEWFH-WCCTWKNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935081 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935081 SCANS=1300 67.054001 5591.140137 69.069603 14243.259766 81.069603 12805.459961 83.085297 7358.629883 95.085197 17618.970703 97.100899 3962.590088 107.049004 6592.549805 109.100998 29866.839844 111.1166 5243.75 123.116699 11566.650391 133.064697 31453.0 135.116806 11029.389648 145.064804 15312.099609 147.080307 19879.419922 157.064804 19811.990234 159.080399 74777.03125 161.095795 6139.060059 171.080399 29847.960938 173.0961 11022.820312 185.095993 7619.680176 187.112 6316.240234 199.111298 3493.879883 241.159698 6474.419922 257.190613 9262.400391 267.17511 8450.549805 269.189514 5967.279785 283.206299 11068.040039 335.147491 8787.860352 379.30069 9015.370117 467.2052 15345.910156 481.220795 5329.169922 493.220612 7164.029785 END IONS BEGIN IONS TITLE=CCMSLIB00013935082 PEPMASS=607.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fulvestrant_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 INCHIAUX=VWUXBMIQPBEWFH-WCCTWKNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935082 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935082 SCANS=1301 52.9188 19504.240234 55.054001 10740.490234 67.054001 23611.449219 69.069603 42630.25 81.069603 44335.871094 83.085197 21918.779297 95.085297 51855.839844 107.048897 27146.990234 109.100998 45377.828125 123.1166 15841.099609 133.064606 113513.453125 135.116699 15420.610352 145.064804 67105.226562 145.100998 19368.349609 147.080399 71356.398438 157.064697 82606.34375 159.080399 178950.53125 161.0961 19210.429688 171.080399 88781.007812 173.095993 40347.558594 185.096207 26046.060547 187.111801 16103.44043 283.20639 12967.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013935083 PEPMASS=607.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fulvestrant_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 INCHIAUX=VWUXBMIQPBEWFH-WCCTWKNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935083 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935083 SCANS=1302 52.917198 10177.820312 52.9184 12360.719727 52.9198 11659.639648 55.054001 22170.060547 67.053902 39490.949219 69.069603 34123.960938 79.053902 10071.400391 81.069603 56628.308594 83.085197 13482.0 93.069603 17446.289062 95.085297 54735.019531 105.069603 8199.519531 107.048897 46097.789062 107.085297 10937.919922 109.100899 32364.130859 121.064598 9137.150391 131.085403 22224.0 133.064606 121102.640625 135.116592 11264.240234 145.064697 103247.8125 145.100998 21339.439453 146.072205 8681.530273 147.080307 68237.960938 157.064697 102636.476562 159.080399 180324.453125 161.095993 16825.759766 171.080399 96445.273438 173.0961 37728.851562 185.095993 25147.019531 187.111694 11706.089844 199.111801 9963.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013935084 PEPMASS=607.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fulvestrant_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 INCHIAUX=VWUXBMIQPBEWFH-WCCTWKNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935084 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935084 SCANS=1303 52.9175 17033.019531 52.919498 13174.889648 55.053902 22444.339844 67.053902 46465.808594 69.069504 20482.0 79.053902 20439.490234 81.069504 56015.199219 91.053902 13538.25 93.069504 23789.119141 95.085197 43272.0 105.069504 21621.359375 107.048798 50952.289062 107.085297 10223.269531 109.100899 19148.320312 117.069603 9942.139648 131.049103 9357.05957 131.085297 38252.558594 133.064499 96981.570312 141.069595 12896.429688 144.0569 18690.279297 145.064606 108925.070312 145.100998 14439.099609 146.072403 10913.839844 147.080307 47482.898438 157.064697 114522.023438 159.080307 123040.171875 161.095993 10475.160156 171.080399 84802.523438 173.095993 21696.300781 185.0961 19267.929688 197.095901 8053.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013935085 PEPMASS=607.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fulvestrant_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 INCHIAUX=VWUXBMIQPBEWFH-WCCTWKNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935085 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935085 SCANS=1304 52.9174 20389.300781 52.919498 15568.089844 55.054001 25810.980469 67.053902 53141.691406 69.069603 11250.860352 79.053902 29894.699219 81.069603 52212.660156 91.054001 32356.589844 93.069603 25145.240234 95.049004 10151.200195 95.085297 35079.261719 105.069702 37185.808594 107.048897 55442.898438 107.085297 8434.769531 109.100998 7918.169922 115.0541 13207.830078 117.069603 20513.679688 119.085297 7719.549805 121.064598 7350.689941 128.061996 16448.130859 129.069702 12825.509766 131.049103 12909.469727 131.085403 38298.53125 133.064606 69747.898438 141.069794 23801.509766 144.057007 37232.449219 145.064697 98487.578125 145.100998 9758.490234 146.072601 9304.580078 147.080307 30034.839844 155.060303 6842.609863 157.064804 115076.5625 158.072296 9244.349609 159.080399 76940.710938 171.080505 62355.441406 173.096298 7534.660156 185.096207 9553.610352 END IONS BEGIN IONS TITLE=CCMSLIB00013935086 PEPMASS=607.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fulvestrant_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H])C=C(O)C=C3 INCHI=InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 INCHIAUX=VWUXBMIQPBEWFH-WCCTWKNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935086 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935086 SCANS=1305 67.054001 39697.628906 69.069702 27697.210938 79.054001 20254.519531 81.069603 56856.101562 91.0541 21837.650391 93.069603 20732.849609 95.085297 58657.839844 105.069702 25534.660156 107.048897 57443.058594 109.100998 36915.359375 131.085403 29245.189453 133.064606 128076.28125 144.056793 29069.050781 145.064606 125373.101562 145.100998 20437.869141 147.080307 73993.9375 157.064606 151421.1875 159.080307 210817.203125 171.080307 124174.976562 173.095993 42460.640625 185.095901 30578.599609 283.205994 19636.439453 379.299408 19218.150391 467.203491 74112.890625 481.219788 36630.179688 493.219299 41020.089844 589.312378 28880.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013935087 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl boldenone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=XWALNWXLMVGSFR-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935087 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935087 SCANS=1306 81.069801 106065.296875 93.069801 72695.53125 95.085503 248324.046875 107.085503 130883.890625 109.101097 126740.75 119.085602 40820.738281 121.064796 2947476.0 121.101097 160851.75 123.116798 113281.257812 133.064804 66886.960938 135.080505 234493.21875 135.116806 189735.484375 147.080505 447934.6875 149.132507 4034532.75 159.080505 102907.757812 161.096207 165699.328125 161.132507 254987.546875 163.148102 486921.8125 173.0961 619644.125 175.111603 51977.210938 175.148193 205840.359375 187.111801 214622.859375 201.127396 156124.203125 213.127502 82326.34375 227.143204 146996.625 283.205811 1113014.25 301.216309 905676.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935088 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl boldenone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=XWALNWXLMVGSFR-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935088 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935088 SCANS=1307 41.0387 4602.72998 43.017799 7106.759766 53.038799 2654.590088 55.054199 11536.349609 57.069801 3621.870117 67.0541 39824.128906 69.069801 32283.310547 71.049004 22568.419922 77.038803 10245.94043 79.0541 37505.140625 81.069801 187008.6875 83.085403 15680.709961 85.064697 9854.75 91.054298 33770.871094 93.069801 240367.015625 95.049004 11436.099609 95.085403 240184.734375 97.101097 11421.299805 99.080498 5344.740234 105.069801 59556.53125 107.085503 290817.375 109.064796 8739.469727 109.101097 168290.0625 111.080299 6850.200195 117.069801 3505.939941 119.085602 78361.132812 120.733101 4028.72998 121.064796 3703777.5 121.100998 238106.984375 121.394203 2268.439941 121.398201 3635.030029 122.068001 10409.769531 123.080597 6777.450195 123.116699 81619.882812 125.096001 7820.620117 131.085297 4913.120117 133.064896 51701.421875 133.101196 42723.570312 135.080505 230604.515625 135.116806 126906.382812 135.125702 2233.209961 137.059692 16128.169922 137.132507 8694.849609 143.085999 2225.649902 145.064804 32500.890625 145.101196 13541.639648 147.080505 353182.0 147.117004 32642.070312 149.132507 1824288.375 150.136002 7008.680176 158.072906 6469.450195 159.080505 83704.023438 159.116699 3972.699951 161.096298 120987.40625 161.132507 192688.3125 163.0755 4779.439941 163.148193 207989.4375 167.143005 4715.629883 171.080505 28599.300781 173.096207 359006.5625 175.111801 38822.550781 175.148193 82478.710938 185.096298 10704.389648 187.111893 98569.148438 189.127594 10697.389648 191.107407 5108.169922 199.112 24490.560547 201.127502 48892.921875 213.127594 37619.109375 215.1436 5906.72998 227.143295 53552.558594 241.159195 5906.75 243.174301 7317.939941 283.206085 48817.878906 301.216705 16855.310547 END IONS BEGIN IONS TITLE=CCMSLIB00013935089 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl boldenone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=XWALNWXLMVGSFR-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935089 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935089 SCANS=1308 41.038502 9869.099609 43.0177 18553.699219 43.0541 3215.330078 51.022999 4496.509766 52.9175 6385.180176 52.918701 13221.759766 52.9198 4466.330078 53.0387 3309.97998 55.017799 4587.600098 55.0541 34933.789062 57.069698 6288.25 65.038597 4845.410156 67.054001 98955.617188 69.069702 67665.242188 71.048897 32148.160156 77.038498 36960.859375 79.054001 103976.671875 81.069702 289206.5 83.085403 19859.199219 85.064697 8993.370117 91.0541 137867.9375 93.069702 539036.875 95.049004 55682.46875 95.085297 261390.6875 97.100998 8557.089844 99.080399 3436.600098 103.0541 9995.900391 105.044601 9467.259766 105.069801 125182.71875 107.048897 5979.22998 107.085403 460678.5625 109.064697 20315.929688 109.100998 202601.484375 111.0802 7445.430176 115.054298 6885.120117 117.069801 20454.310547 119.085503 139287.09375 120.734802 6858.200195 121.064697 4316286.0 121.100899 272630.46875 121.3946 3887.600098 121.397903 3024.169922 122.068001 12380.009766 123.080498 5529.160156 123.116699 36975.671875 125.095901 7046.390137 129.069794 5690.379883 130.077606 2926.149902 131.085403 14634.700195 132.0569 7964.779785 133.064804 43117.128906 133.101196 62081.011719 135.080399 215196.15625 135.116806 74622.609375 137.059494 7296.779785 143.085693 7129.149902 145.064804 51567.460938 145.101196 41295.890625 146.0728 6736.47998 147.080505 313536.25 147.116898 32500.320312 149.132507 696897.1875 155.085602 11006.0 157.064896 3035.52002 158.072693 28837.869141 159.080505 83698.507812 159.116806 6919.919922 160.088303 3469.439941 161.096207 102279.75 161.132507 110540.390625 163.148102 69567.882812 171.080505 40600.171875 172.088501 6056.549805 173.096207 209197.328125 175.111801 27370.099609 175.130203 2741.389893 175.1483 22303.599609 185.0961 12748.459961 187.111893 43163.128906 199.112 15576.509766 201.127594 12433.570312 213.127701 14077.070312 227.143494 11869.469727 END IONS BEGIN IONS TITLE=CCMSLIB00013935090 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl boldenone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=XWALNWXLMVGSFR-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935090 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935090 SCANS=1309 41.038502 18517.929688 43.0177 31449.839844 43.0541 6854.27002 51.0229 9599.790039 52.917099 5685.540039 52.917999 8665.30957 52.9188 7480.209961 52.919601 4740.810059 53.038601 7164.850098 55.0177 10344.429688 55.0541 67686.320312 57.069698 8118.839844 65.038498 11062.370117 67.054001 162957.328125 69.069702 80636.210938 71.048897 31251.839844 77.038399 108698.359375 78.046402 4423.700195 79.054001 177915.984375 81.069702 308649.5625 83.085403 14081.610352 85.064598 6291.379883 91.0541 426268.625 93.069702 744806.1875 95.049004 207754.6875 95.085297 228203.53125 103.0541 40321.949219 105.044601 35072.738281 105.069801 202880.40625 107.049004 14216.820312 107.085403 422922.75 109.064697 33956.101562 109.100998 147690.84375 111.0802 6227.149902 115.054199 27709.980469 117.069801 50679.300781 119.060097 4005.129883 119.085503 167374.9375 120.734802 7069.060059 121.064697 3811454.25 121.100899 159738.328125 121.396004 7474.649902 122.068001 10140.139648 123.080498 5296.97998 123.116699 11989.94043 125.095802 4783.540039 128.061996 7652.25 129.069702 12948.160156 130.077606 10125.669922 131.049301 5309.790039 131.085403 22391.900391 132.0569 22634.849609 133.064804 31278.300781 133.101105 54400.839844 135.080399 123022.25 135.116806 27033.789062 141.070099 7480.419922 143.085602 12115.799805 144.0569 8012.600098 145.064804 55821.070312 145.101196 42674.171875 146.072693 18716.380859 147.080399 197082.84375 147.116806 18458.949219 149.132401 159618.25 155.085602 14717.459961 157.064697 4710.209961 158.072601 51645.25 159.080399 56414.191406 159.116592 5312.470215 160.087997 6068.220215 161.096207 56659.820312 161.132507 33537.660156 163.147995 13283.769531 171.080505 33055.371094 172.088196 8151.709961 173.0961 75176.890625 175.111694 10905.349609 185.095901 8558.580078 187.111603 11245.129883 199.112198 4903.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013935091 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl boldenone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=XWALNWXLMVGSFR-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935091 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935091 SCANS=1310 41.038502 27357.179688 43.0177 44575.570312 51.0228 24887.789062 55.0177 19466.900391 55.0541 102783.546875 65.038399 27943.589844 67.054001 221981.5625 69.069702 67983.710938 71.048897 24750.759766 77.038399 284929.03125 79.054001 237561.703125 81.069702 271451.03125 91.0541 914959.875 93.069702 776958.0 95.049004 567771.4375 95.085297 174491.59375 103.0541 103949.578125 105.044601 98546.289062 105.069801 254820.9375 107.049004 26493.970703 107.085403 276336.34375 109.064697 46473.351562 109.100998 84173.179688 115.054199 66362.023438 117.069801 73985.429688 119.085503 162859.265625 121.064697 2929141.75 121.100998 70094.25 128.061996 21424.550781 129.069794 24931.470703 131.085403 22834.320312 132.0569 46408.800781 133.064804 20252.519531 133.101105 34198.851562 135.080399 54559.121094 145.064804 55624.078125 145.101105 23711.320312 146.072601 25705.189453 147.080399 97245.007812 149.132401 28389.210938 158.072601 57002.980469 159.080399 30989.640625 161.096207 21536.179688 171.080399 21409.730469 173.095993 20302.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013935092 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl boldenone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=XWALNWXLMVGSFR-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935092 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935092 SCANS=1311 41.038399 33464.199219 43.0177 53190.46875 51.0228 56109.378906 53.038399 29918.839844 55.0177 27233.109375 55.0541 119604.382812 65.038399 64857.769531 67.054001 234753.078125 69.069702 45009.710938 77.038399 519962.0 78.046204 28688.960938 79.054001 268171.46875 81.069702 210773.921875 91.054001 1318068.75 93.069702 610916.9375 95.049004 1039392.0625 95.085297 109132.09375 103.0541 166993.453125 105.044601 183638.984375 105.069702 240318.984375 107.049004 32372.810547 107.085403 133330.375 109.064697 41027.128906 109.100998 38135.480469 115.0541 106472.78125 117.069801 72530.359375 119.085403 108702.710938 121.064697 1819957.875 121.100998 22940.5 128.061996 38096.96875 129.069794 34534.421875 131.049103 28442.609375 132.0569 53577.460938 145.064804 53429.078125 147.080399 35128.171875 158.072693 40899.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013935093 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methyl boldenone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 INCHIAUX=XWALNWXLMVGSFR-HLXURNFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935093 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935093 SCANS=1312 50.014999 19460.050781 51.0228 157319.921875 53.038399 37114.871094 55.0541 72262.15625 65.038399 129192.867188 67.054001 156861.6875 69.069702 41635.570312 77.038399 510621.84375 78.046204 52413.359375 79.054001 190153.109375 81.069702 187325.9375 91.054001 875633.5625 93.069702 479232.96875 95.049004 745795.25 95.085297 126772.632812 103.0541 102348.273438 105.044601 139815.796875 105.069801 163396.484375 107.049004 20899.980469 107.085403 213407.046875 109.064697 29786.830078 109.101097 73040.539062 115.0541 100516.148438 117.069801 50588.261719 119.085503 100422.9375 121.064697 2183652.5 121.100998 82123.601562 128.061996 37477.261719 129.069794 24968.480469 131.049103 32225.089844 132.057007 30805.349609 133.101105 28569.980469 135.080399 62906.359375 145.064804 49371.660156 145.101105 20594.330078 147.080505 98547.640625 149.132507 98587.898438 158.072693 33982.378906 159.080505 30129.900391 161.096207 29268.460938 161.132507 20091.0 171.080505 19294.269531 173.0961 44071.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013935094 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=(+)-Epiandrosterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935094 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935094 SCANS=1313 52.917599 14351.049805 52.919399 9769.5 135.116501 32869.679688 147.116592 8179.129883 161.132202 8361.19043 175.147705 15763.009766 179.070099 7869.359863 199.147705 13466.709961 203.106293 11131.599609 215.179199 14097.900391 235.132599 14280.820312 255.210602 183049.265625 273.2211 150453.796875 291.1474 24041.980469 291.195099 13543.429688 291.231293 15693.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013935095 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=(+)-Epiandrosterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935095 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935095 SCANS=1314 52.9174 9476.860352 52.918701 4990.459961 52.9198 7254.290039 57.0695 10385.860352 67.054001 1905.349976 79.053902 3334.22998 81.069397 18227.130859 83.085197 5433.790039 89.059303 3287.550049 93.069504 10323.339844 95.085098 12102.719727 105.069504 9131.650391 107.084999 30316.390625 109.1008 11386.980469 119.084999 12654.370117 121.1007 20182.740234 123.065903 3114.669922 123.116402 4137.390137 131.085205 9357.360352 133.100693 26930.169922 135.116302 60064.601562 145.1008 21994.929688 147.043594 13427.589844 147.116394 42193.929688 149.131805 8616.879883 159.116394 31338.130859 161.132095 25288.609375 171.116196 3170.850098 173.132095 38203.921875 175.147797 9643.820312 179.069595 5996.100098 185.132095 14412.769531 187.147598 11029.330078 199.147705 42408.179688 203.1064 12471.099609 213.163406 11398.19043 215.179199 32247.019531 249.184799 11258.730469 255.210602 106046.789062 259.168793 3350.419922 273.22171 7664.069824 291.145203 5002.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935096 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=(+)-Epiandrosterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935096 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935096 SCANS=1315 43.017601 4947.939941 45.033298 3245.689941 52.916801 1572.160034 52.9175 11630.490234 52.919498 15692.620117 55.054001 5924.459961 57.0695 13524.740234 67.053902 13470.490234 69.069504 3497.580078 79.053802 22127.539062 81.069397 37136.050781 83.085098 5554.319824 91.053703 18119.130859 93.069397 37999.570312 95.085098 26923.849609 105.069504 33665.179688 107.085098 42910.539062 109.1007 13999.330078 117.069397 6065.069824 119.085098 34535.699219 121.1007 28845.050781 123.0662 3345.840088 123.116699 2773.27002 131.085205 19378.759766 133.100693 40017.128906 135.116394 48731.800781 143.085297 5861.02002 145.1008 28419.839844 147.043701 14332.790039 147.116394 39963.660156 149.132095 4687.129883 157.1008 11748.179688 159.116394 37878.628906 161.132095 22038.75 171.116302 8133.72998 173.132004 30932.609375 175.147903 4233.910156 185.132202 14728.650391 187.147507 6798.339844 199.147797 30152.830078 213.163696 7613.72998 215.179306 9101.700195 249.184204 7773.709961 255.210693 11257.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013935097 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=(+)-Epiandrosterone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935097 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935097 SCANS=1316 41.0383 2748.449951 43.017601 8720.889648 45.033298 3208.76001 52.9179 14043.290039 52.919399 7782.689941 55.053902 17215.060547 57.0695 13462.450195 67.053802 26705.349609 69.069603 6634.790039 71.048798 3127.439941 79.053802 53279.519531 81.069397 44901.078125 83.085197 5408.350098 91.053802 54454.578125 93.069397 56231.03125 95.048698 4677.370117 95.084999 30279.130859 105.069397 57926.289062 107.085098 35657.789062 109.100899 8241.120117 117.069397 15334.280273 119.048897 3654.629883 119.084999 40739.359375 121.1007 12634.69043 129.069397 5816.27002 131.085098 25921.339844 133.100693 25249.75 135.116394 18566.759766 143.085007 11944.389648 145.100693 27552.960938 147.043396 6696.839844 147.116394 16856.550781 147.685806 3910.689941 147.697205 2125.01001 157.100693 13829.849609 159.116196 20004.580078 161.131897 5335.080078 171.115997 6079.669922 173.131805 8557.860352 185.132095 5666.589844 199.148193 6446.459961 233.154099 4132.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013935098 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=(+)-Epiandrosterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935098 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935098 SCANS=1317 41.038399 6850.709961 43.017601 12307.629883 55.053902 30055.980469 57.0695 9033.400391 67.053802 41251.648438 79.053802 74387.242188 81.069397 41861.929688 91.053703 101125.617188 93.069397 54903.910156 95.048599 17960.800781 95.084999 19304.939453 105.069397 72027.382812 107.085098 23959.900391 117.069504 19063.720703 119.048798 5832.649902 119.084999 32666.650391 129.069397 11509.259766 131.085007 21886.609375 133.1008 10328.389648 142.077301 6270.779785 143.085205 12782.339844 145.100906 10900.969727 147.668198 17581.359375 147.678497 20351.980469 147.688995 38774.890625 147.699707 20400.230469 147.709503 13134.040039 157.100601 8038.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013935099 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=(+)-Epiandrosterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935099 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935099 SCANS=1318 41.038399 13566.75 52.918701 16465.230469 52.9198 7160.720215 57.069599 25214.599609 67.053703 8952.610352 79.053703 18544.390625 81.069199 5690.959961 91.053703 44821.46875 93.069504 6881.189941 95.048897 9362.259766 105.069603 6950.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013935100 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="(+)-Epiandrosterone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935100 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935100 SCANS=1319 55.053902 9149.290039 57.0695 30212.220703 67.053802 9930.330078 77.0383 4858.560059 79.0541 7411.040039 91.053703 26695.890625 93.069603 4469.129883 119.049202 3903.47998 147.043594 22759.589844 147.666306 20770.619141 147.676697 26378.789062 147.684601 17520.949219 147.688599 37494.621094 147.698105 25073.699219 147.708405 22389.210938 249.184799 17950.050781 267.705109 4563.149902 END IONS BEGIN IONS TITLE=CCMSLIB00013935101 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Nor-epi-androsterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@H]34)[C@@H]1CCC2=O INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,18+/m1/s1 INCHIAUX=UOUIARGWRPHDBX-DHMVHTBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935101 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935101 SCANS=1320 121.1007 30898.609375 145.100906 17870.580078 147.116501 14334.269531 185.132202 55355.101562 199.148102 18569.109375 201.163498 32822.019531 241.195007 378277.15625 245.151001 10255.269531 259.205811 120161.578125 277.138489 13071.30957 277.178986 42739.820312 277.215515 23995.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013935102 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Nor-epi-androsterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@H]34)[C@@H]1CCC2=O INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,18+/m1/s1 INCHIAUX=UOUIARGWRPHDBX-DHMVHTBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935102 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935102 SCANS=1321 81.069504 10893.900391 93.069397 13049.650391 95.085197 8542.480469 105.069397 9235.629883 107.084999 14806.070312 109.051804 8465.990234 119.085098 16904.939453 121.1008 86788.992188 131.085098 18861.910156 133.1008 24497.060547 135.116394 8480.799805 145.1008 64511.519531 147.116501 54638.628906 149.022797 6807.350098 159.116501 23422.820312 161.132507 6492.859863 171.116394 21870.669922 173.132202 21396.019531 185.132202 114847.953125 199.147903 42417.511719 201.163605 77449.296875 235.169006 18628.429688 241.194901 169534.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013935103 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Nor-epi-androsterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@H]34)[C@@H]1CCC2=O INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,18+/m1/s1 INCHIAUX=UOUIARGWRPHDBX-DHMVHTBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935103 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935103 SCANS=1322 43.017601 5681.609863 52.917702 10715.75 52.918701 10302.759766 52.919998 5257.779785 55.054001 6534.089844 57.0695 14009.450195 67.053902 22988.730469 69.069504 7542.459961 71.048897 1816.069946 79.053802 32468.519531 81.069397 22358.310547 83.085197 1581.26001 91.053802 33155.800781 93.069397 46568.640625 95.085098 20781.029297 105.069504 34418.171875 107.085098 25374.960938 109.051903 10847.19043 109.1008 6364.080078 117.069504 13355.780273 119.085098 44885.429688 121.1008 81779.132812 129.069504 10987.370117 131.085098 36502.789062 133.1008 37260.589844 135.116501 6844.259766 143.085205 23354.810547 145.1008 77457.898438 147.116501 50398.46875 149.023193 4543.870117 157.1008 12658.209961 159.116394 37462.609375 161.132202 4297.509766 171.116501 23567.480469 173.132095 20960.689453 179.106201 5470.330078 185.132095 83703.453125 199.147797 30594.550781 201.163406 27904.179688 235.168793 5839.509766 241.194794 19671.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013935104 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Nor-epi-androsterone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@H]34)[C@@H]1CCC2=O INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,18+/m1/s1 INCHIAUX=UOUIARGWRPHDBX-DHMVHTBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935104 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935104 SCANS=1323 41.038399 3320.899902 43.017601 12558.870117 52.917599 6557.870117 52.918701 14238.709961 52.919998 4837.850098 55.053902 13918.349609 57.069599 14721.629883 67.053802 44417.960938 69.069603 5700.660156 71.048798 3681.709961 79.053802 62190.898438 81.069504 29745.910156 91.053802 85356.867188 93.069397 60919.640625 95.048897 4780.600098 95.085098 22280.580078 105.069397 65541.773438 107.084999 18586.779297 109.051903 7512.879883 117.069397 27829.720703 119.085098 43526.148438 121.1007 39320.839844 128.0616 3849.060059 129.069504 21919.599609 131.085098 42782.460938 133.100906 25833.939453 142.077103 2899.02002 143.085098 45872.871094 145.1008 52269.601562 147.116501 18262.869141 157.100693 14202.570312 159.116592 15435.849609 171.116699 9857.580078 173.131897 5484.629883 185.132202 27783.439453 199.147507 7172.600098 END IONS BEGIN IONS TITLE=CCMSLIB00013935105 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Nor-epi-androsterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@H]34)[C@@H]1CCC2=O INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,18+/m1/s1 INCHIAUX=UOUIARGWRPHDBX-DHMVHTBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935105 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935105 SCANS=1324 41.0383 6657.879883 43.017601 16506.839844 52.917301 7827.819824 52.9184 8739.919922 52.919498 9173.969727 55.053902 18958.769531 57.0695 7508.109863 67.053802 55659.011719 69.069504 5660.390137 77.0383 4482.72998 79.053802 84084.226562 81.069397 30628.650391 91.053802 129042.59375 93.069397 53021.929688 95.048798 22247.0 95.085197 12508.230469 103.053902 3634.97998 105.044502 4347.799805 105.069397 77206.429688 107.085197 8877.290039 109.051903 3891.330078 115.053802 9157.80957 117.069397 32984.25 119.085098 24208.740234 121.100899 12106.80957 128.061707 24565.689453 129.069397 29010.929688 130.077393 8183.950195 131.085098 31834.619141 133.100906 8507.980469 142.077393 7711.439941 143.085098 38360.898438 145.1008 23712.0 157.100998 9279.44043 159.116302 3915.939941 185.132095 4100.939941 END IONS BEGIN IONS TITLE=CCMSLIB00013935106 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=19-Nor-epi-androsterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@H]34)[C@@H]1CCC2=O INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,18+/m1/s1 INCHIAUX=UOUIARGWRPHDBX-DHMVHTBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935106 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935106 SCANS=1325 41.038399 9529.240234 43.017601 17572.960938 52.917198 6949.549805 52.918301 9428.320312 52.919498 8883.040039 55.053902 16889.890625 65.0382 13368.169922 67.053802 61706.378906 77.0382 13558.910156 79.053802 84352.078125 81.069397 19242.210938 91.053802 147208.4375 93.069504 28685.890625 95.048698 40774.351562 103.053802 6634.759766 105.044502 10383.830078 105.069397 57214.28125 115.053802 16371.719727 116.061501 4900.779785 117.069397 28782.789062 119.085098 10264.849609 128.0616 42169.988281 129.069504 30911.830078 130.077301 6848.430176 131.085098 13644.910156 141.069595 7948.47998 142.077103 7239.689941 143.085205 14323.0 145.100693 7486.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013935107 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="19-Nor-epi-androsterone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@H]34)[C@@H]1CCC2=O INCHI=InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,18+/m1/s1 INCHIAUX=UOUIARGWRPHDBX-DHMVHTBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935107 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935107 SCANS=1326 51.022701 4897.52002 55.053902 10979.230469 57.0695 5958.470215 65.0382 14423.799805 67.053802 33485.898438 77.0382 17137.960938 79.053802 53074.230469 81.069397 17210.880859 91.053802 95619.390625 93.069504 30167.029297 95.048698 28954.980469 95.084999 8940.320312 103.053802 3391.870117 105.044296 7538.799805 105.069397 41720.808594 107.085297 6636.799805 115.053802 16803.189453 117.069504 19538.789062 119.085098 22574.339844 121.1008 21361.630859 128.061707 25492.439453 129.069397 16994.199219 131.085098 23120.330078 133.1008 11984.30957 143.085098 17894.380859 145.1008 26401.240234 147.116394 9609.0 147.660904 7018.27002 147.671906 27328.390625 147.681702 25617.710938 147.692001 48475.351562 147.704102 22451.919922 147.712402 7360.970215 157.1008 5453.450195 159.116501 8636.320312 171.116394 4968.459961 185.131897 20067.560547 199.1474 5140.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013935108 PEPMASS=388.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxy-tamoxifen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935108 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935108 SCANS=1327 40.014999 17.040001 40.042198 16.66 40.047001 16.719999 40.049702 18.68 40.064701 18.18 40.075298 17.85 40.119598 18.620001 40.121899 18.799999 40.173698 19.15 40.2006 22.030001 40.245399 16.77 40.255001 17.559999 40.256302 20.02 40.280201 16.9 40.291698 17.940001 40.293598 19.74 40.304401 17.629999 40.321999 18.700001 40.335602 18.790001 40.3363 17.809999 40.348202 19.41 40.354198 22.83 40.382301 17.370001 40.399899 20.690001 40.402401 16.940001 40.403702 19.459999 40.416199 14.62 40.429699 17.99 40.4389 36.790001 40.442699 16.34 40.449501 19.290001 40.4585 19.700001 40.4883 355.679993 40.522598 16.49 40.536098 17.43 40.537498 185.570007 40.542198 18.16 40.547798 16.26 40.548599 114.25 40.551399 417.480011 40.557499 18.030001 40.564201 16.530001 40.573601 17.299999 40.610802 18.16 40.626598 20.1 40.627899 18.83 40.642601 15.78 40.6516 16.690001 40.673698 17.1 40.674801 14.8 40.676601 17.91 40.677898 18.719999 40.715801 18.83 40.718201 18.73 40.721901 19.620001 40.735901 19.33 40.745701 17.74 40.7565 18.6 40.769699 15.8 40.8582 15.85 40.8624 15.02 40.874699 19.440001 40.9179 16.77 40.938 18.879999 40.942699 16.959999 40.943802 16.73 40.9445 35.669998 40.949799 17.450001 40.973301 20.65 41.0098 16.690001 41.017799 18.219999 41.019299 15.29 41.0224 19.280001 41.0312 17.25 41.039398 19.059999 41.0667 17.530001 41.067402 18.190001 41.116798 17.33 41.134201 17.610001 41.177799 16.799999 41.184799 123.269997 41.2034 17.41 41.211498 20.620001 41.216099 19.48 41.222401 798.900024 41.223099 20.4 41.247898 16.889999 41.268902 18.49 41.270401 16.389999 41.274799 16.799999 41.293201 16.700001 41.326 17.34 41.329102 360.160004 41.330101 19.15 41.3391 16.51 41.342602 15.87 41.359402 15.44 41.3969 16.92 41.400299 665.27002 41.4048 17.51 41.410301 16.42 41.444901 18.209999 41.458199 49.57 41.460098 16.75 41.492001 18.059999 41.5266 18.290001 41.555401 18.059999 41.564899 18.6 41.581001 118.57 41.591702 19.93 41.612499 16.67 41.621101 16.889999 41.627998 16.99 41.6535 16.77 41.665901 16.870001 41.673401 33.93 41.679699 14.96 41.6852 20.870001 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22.450001 312.57019 19.219999 312.933014 18.190001 313.248108 19.68 313.707703 18.65 314.383911 20.110001 315.025208 19.299999 315.245789 588.429993 315.331604 23.5 315.574188 38.52 315.795013 19.73 315.9086 21.73 316.023102 19.290001 316.14679 1944.589966 316.423309 20.440001 316.584198 19.700001 316.693787 486.970001 316.782715 53.599998 316.917603 19.76 317.099915 18.870001 318.063293 20.34 318.243286 18.98 318.664001 19.950001 318.780304 17.969999 318.836395 22.0 319.397705 20.790001 320.653107 18.77 320.949188 18.709999 321.374786 17.98 321.648712 17.01 321.78241 20.530001 322.12561 19.059999 322.546509 20.35 322.661407 19.719999 323.192291 20.02 323.395691 18.139999 323.506104 21.129999 324.321899 18.84 324.481415 450.380005 325.139496 21.450001 325.183289 21.959999 325.759308 22.08 326.015106 18.32 326.389709 21.35 327.074402 19.91 327.378693 19.440001 327.421387 20.139999 327.577393 19.799999 327.633087 20.17 327.843292 19.48 328.285187 23.02 328.3526 23.59 328.563904 19.73 328.731689 18.24 329.05069 20.219999 329.489105 22.74 330.111786 19.389999 331.326599 18.84 331.38501 19.059999 331.808685 21.49 332.083405 25.559999 332.545502 39.099998 332.7099 23.950001 332.761902 19.540001 333.100708 18.26 333.41449 18.66 334.009491 20.85 334.187408 17.58 335.013794 24.879999 335.264496 23.719999 335.383911 18.17 336.192993 20.389999 336.483398 19.549999 336.714905 16.92 337.49231 18.51 337.541504 22.23 337.665588 18.93 337.878693 38.34 337.966187 21.9 338.242096 706.679993 338.464813 21.16 339.252411 22.469999 339.503296 20.870001 340.833191 689.059998 341.356415 22.52 341.554901 45.290001 341.698303 19.049999 341.778809 22.51 341.923706 17.209999 341.977814 19.209999 342.039612 17.59 342.279388 21.15 342.837891 37.41 343.032501 20.9 343.169708 2356.780029 343.33139 19.190001 343.535095 145.839996 343.864807 18.92 344.427185 17.49 344.622589 20.26 344.744507 19.459999 345.147705 20.940001 345.550201 18.540001 345.90451 40.57 346.018494 18.719999 346.06131 18.23 346.315887 24.65 346.364288 19.93 346.615204 19.780001 346.971191 39.279999 347.173615 21.860001 347.476196 18.93 347.734802 21.639999 347.890198 41.759998 348.295288 21.299999 348.434998 60.549999 348.612091 40.07 348.6828 21.620001 349.06601 19.77 349.34021 18.049999 349.612915 20.82 350.297913 22.51 350.387909 19.959999 350.597412 18.209999 351.037415 18.540001 351.248505 19.120001 351.383514 19.18 351.51709 19.370001 351.763214 23.35 352.296112 19.969999 352.501007 448.670013 352.564514 18.620001 352.680115 18.67 353.093903 20.84 353.313812 18.049999 353.44931 19.07 353.531311 22.889999 353.585785 19.879999 354.614685 19.77 354.702301 20.07 355.177094 19.35 355.456512 19.459999 356.048615 23.33 356.385498 17.48 356.857697 487.130005 357.065796 20.139999 357.450012 19.610001 357.968292 20.42 358.178986 344.730011 358.42981 19.879999 358.669403 43.68 358.866302 26.059999 359.171509 23.18 359.365997 19.9 359.396301 21.309999 360.249695 20.34 360.303711 26.719999 360.643494 17.370001 360.918488 41.810001 361.015808 45.34 362.000397 23.049999 362.539612 21.780001 363.615906 36.93 363.669708 19.52 364.036194 18.790001 364.1987 20.360001 364.60379 22.940001 364.690399 23.690001 364.842285 19.82 365.439209 18.76 366.086304 20.91 366.720795 18.1 366.774506 21.49 366.98349 20.549999 367.246002 21.6 367.704193 21.280001 367.753387 20.49 368.419403 20.370001 368.81781 25.379999 369.104095 22.940001 369.63269 20.959999 369.754913 23.389999 371.143311 20.190001 371.228607 109.019997 371.358704 20.09 371.524414 21.610001 372.090698 38.349998 372.184906 23.01 372.352997 21.440001 372.832306 37.630001 373.597992 41.290001 373.854309 41.84 374.025787 24.32 374.151398 20.540001 374.324585 20.82 374.884399 20.41 375.322815 21.01 375.770203 39.130001 376.817993 44.990002 376.8862 22.110001 377.397308 22.459999 377.611115 22.77 378.170105 22.809999 378.480286 18.73 379.687012 22.379999 380.319702 22.389999 380.495697 19.93 380.698303 20.34 381.438904 42.48 381.678986 22.5 381.808105 17.790001 381.893799 20.34 381.984985 19.469999 382.683289 394.980011 382.767487 24.209999 383.157715 22.15 383.350494 17.85 383.667114 18.280001 383.803406 20.0 384.039398 42.25 385.123199 22.610001 385.586212 20.889999 386.023712 18.389999 386.34549 1149.619995 386.445496 19.299999 386.717804 18.809999 386.869202 38.599998 388.068512 20.719999 388.17511 51.68 388.226898 4046161.0 388.281891 129.080002 388.301605 22.860001 388.359009 538.26001 388.539215 20.93 389.230286 237654.1875 389.282196 676.659973 389.493591 20.18 389.682892 19.709999 389.9021 43.439999 389.96701 42.52 390.136108 1594.150024 390.395111 22.83 390.714111 22.17 391.24939 18.67 391.437012 20.98 392.482086 20.49 392.865906 18.32 393.113586 21.059999 393.611298 21.25 394.225494 42.610001 394.486603 22.360001 395.64859 19.49 395.802399 22.68 395.877197 86.360001 395.937012 20.950001 396.30069 23.0 396.690002 20.209999 397.265411 22.459999 397.58139 40.459999 398.299103 18.75 398.895599 19.77 END IONS BEGIN IONS TITLE=CCMSLIB00013935109 PEPMASS=388.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxy-tamoxifen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935109 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935109 SCANS=1328 39.9995 15.85 40.009602 16.65 40.0196 18.42 40.024601 18.99 40.0345 15.55 40.0625 15.6 40.0891 18.26 40.1138 17.76 40.1157 20.610001 40.1278 18.26 40.1614 18.719999 40.235298 19.059999 40.244598 17.629999 40.2453 16.450001 40.261101 18.690001 40.270802 19.58 40.313999 16.969999 40.323002 17.950001 40.381199 18.379999 40.397202 18.780001 40.423 17.049999 40.471001 19.33 40.472801 16.07 40.4841 18.5 40.495701 15.87 40.508999 16.75 40.524101 20.719999 40.542999 15.84 40.5499 22.0 40.567902 16.190001 40.575298 96.660004 40.602001 15.03 40.633099 209.759995 40.644402 17.030001 40.661201 18.33 40.668201 14.83 40.672298 15.59 40.6819 18.85 40.685398 18.73 40.693699 17.719999 40.6968 15.5 40.716301 16.02 40.721298 19.280001 40.728401 16.93 40.729801 14.62 40.740601 16.35 40.753502 16.280001 40.757401 17.440001 40.7817 92.629997 40.782299 19.16 40.793999 15.57 40.797199 17.4 40.808201 19.0 40.833199 15.43 40.853199 17.969999 40.854698 21.18 40.862202 18.83 40.904202 17.32 40.911301 36.529999 40.912601 14.8 40.925098 16.4 40.927898 16.889999 40.933998 16.52 40.961102 70.25 40.970001 16.27 41.0107 15.76 41.034901 18.43 41.047199 19.67 41.049801 17.040001 41.066399 16.450001 41.077 17.059999 41.119999 16.620001 41.1395 173.490005 41.165298 16.91 41.223 18.290001 41.2253 18.48 41.231701 16.0 41.244499 16.440001 41.2486 23.780001 41.259102 17.85 41.277302 20.16 41.3297 17.1 41.353901 34.810001 41.369598 16.639999 41.3843 17.219999 41.411701 15.98 41.421799 20.049999 41.453499 16.99 41.4622 18.32 41.462799 16.530001 41.4911 88.290001 41.5 19.790001 41.509499 18.049999 41.5126 17.290001 41.516602 16.049999 41.519001 16.59 41.552601 16.48 41.595001 16.25 41.597301 18.33 41.631699 19.73 41.664501 19.799999 41.6684 20.16 41.697701 18.33 41.698399 17.98 41.7131 19.360001 41.733799 17.25 41.753502 16.940001 41.7635 22.389999 41.792599 17.75 41.793999 19.110001 41.7999 17.25 41.806599 17.440001 41.8508 17.83 41.866798 18.99 41.874599 16.77 41.901402 16.98 41.915699 18.48 41.9492 17.73 42.0009 16.040001 42.021301 17.290001 42.0336 24135.220703 42.035801 76.959999 42.043598 15.47 42.0494 17.01 42.084499 19.969999 42.1376 22.370001 42.175598 19.299999 42.188301 18.360001 42.1992 16.870001 42.208 16.85 42.228001 17.1 42.242199 20.059999 42.269901 16.809999 42.270401 18.860001 42.297901 17.16 42.320202 16.58 42.328999 18.309999 42.346802 18.42 42.347401 16.040001 42.3601 18.360001 42.373402 17.73 42.407398 20.620001 42.421101 17.07 42.461201 15.89 42.495399 16.91 42.500999 18.690001 42.5144 69.040001 42.528702 19.370001 42.540001 18.0 42.565399 15.77 42.566299 16.559999 42.594299 16.6 42.605301 18.059999 42.652302 18.040001 42.681702 18.49 42.705002 17.57 42.7104 15.78 42.7132 18.360001 42.719101 16.75 42.751301 37.34 42.758301 19.059999 42.761101 19.299999 42.786999 22.139999 42.7887 132.800003 42.7924 20.860001 42.807899 19.1 42.814899 38.990002 42.82 16.75 42.918201 16.99 42.923401 18.84 42.925301 18.66 42.941898 16.450001 42.9431 16.799999 42.9599 21.1 43.008301 16.6 43.036598 18.01 43.041401 60.040001 43.053799 19.32 43.060398 18.959999 43.061901 20.559999 43.079601 16.809999 43.1012 17.59 43.117199 17.709999 43.173 17.74 43.1763 15.2 43.2099 17.18 43.213902 22.299999 43.216801 19.459999 43.2374 20.379999 43.2416 17.4 43.263302 16.290001 43.2682 16.42 43.306 18.98 43.306499 17.940001 43.330601 17.190001 43.331902 16.75 43.3414 16.93 43.370998 18.27 43.378502 17.030001 43.3969 18.51 43.404202 17.4 43.4142 34.689999 43.4161 21.9 43.437099 16.08 43.446999 114.68 43.447601 18.139999 43.449902 17.780001 43.470299 18.57 43.471199 17.120001 43.474899 18.41 43.4758 18.879999 43.4827 20.83 43.4884 16.52 43.491798 17.459999 43.5005 16.969999 43.517799 17.27 43.525101 17.34 43.5452 32.939999 43.5504 18.969999 43.578899 17.959999 43.587101 19.379999 43.601101 17.450001 43.608601 18.889999 43.610001 22.75 43.665001 17.66 43.691898 18.870001 43.697701 17.709999 43.7006 17.15 43.7244 20.209999 43.752602 17.75 43.768902 17.32 43.771702 18.700001 43.7742 16.440001 43.7924 17.959999 43.7939 20.41 43.800701 22.219999 43.809299 17.440001 43.818901 18.879999 43.827 18.0 43.891499 20.41 43.929001 33.389999 43.932899 17.98 43.942799 15.87 43.971199 19.25 43.973202 17.530001 43.983799 17.82 43.988098 19.32 44.023102 16.83 44.025299 19.469999 44.049099 76541.390625 44.051498 2191.26001 44.052601 59.560001 44.056702 19.24 44.076099 16.74 44.077099 16.719999 44.079899 17.9 44.103802 16.629999 44.1418 17.870001 44.163601 17.42 44.178299 19.82 44.223499 20.85 44.235802 18.84 44.243401 20.790001 44.257702 16.91 44.276501 19.9 44.282001 17.74 44.294701 15.42 44.297901 17.620001 44.317699 18.02 44.340099 18.290001 44.344002 17.620001 44.3503 20.620001 44.353699 18.059999 44.431702 19.27 44.435398 20.809999 44.4492 75.559998 44.459202 17.799999 44.459702 16.1 44.463402 19.65 44.5261 15.32 44.529499 21.82 44.5494 15.76 44.561699 18.139999 44.575298 16.950001 44.585899 17.84 44.586399 18.08 44.614601 15.6 44.635899 20.059999 44.653301 15.66 44.655602 38.139999 44.658798 17.1 44.671902 19.299999 44.68 18.76 44.684101 18.4 44.6852 19.02 44.734501 16.68 44.793598 16.940001 44.794399 19.280001 44.832001 17.870001 44.842201 19.299999 44.854801 17.93 44.864498 17.370001 44.8913 16.879999 44.8946 21.16 44.9156 20.33 44.924301 17.1 44.934898 18.07 44.938801 16.33 44.9697 17.9 44.984798 16.82 44.992901 17.4 45.019501 16.370001 45.033298 801.289978 45.045399 60.650002 45.0569 12259.299805 45.059399 76.510002 45.074402 16.48 45.090099 17.83 45.105 19.780001 45.123501 17.48 45.124199 15.93 45.127201 18.440001 45.148201 19.120001 45.174301 17.67 45.1861 20.139999 45.213001 19.51 45.2272 16.98 45.229599 18.200001 45.233101 17.440001 45.2579 18.08 45.265099 15.73 45.3018 16.02 45.319698 18.02 45.327499 36.0 45.345501 18.42 45.356201 16.09 45.357399 18.200001 45.3894 21.15 45.410301 18.42 45.422798 17.0 45.440899 16.700001 45.455101 17.48 45.4837 17.540001 45.506001 37.0 45.523899 16.57 45.5504 18.790001 45.551601 16.93 45.5578 19.23 45.5602 17.120001 45.572498 17.690001 45.600201 17.959999 45.6856 20.950001 45.690601 18.68 45.703602 33.040001 45.7057 16.91 45.723 19.690001 45.731998 19.700001 45.7407 18.34 45.7593 19.0 45.788898 17.299999 45.7943 14.55 45.804199 18.610001 45.812302 106.739998 45.8172 20.059999 45.8349 19.85 45.843498 18.049999 45.852299 18.290001 45.8559 19.57 45.9039 17.32 45.9519 34.669998 45.9785 17.709999 45.981998 20.82 46.002602 16.5 46.020302 19.27 46.044601 21.26 46.045502 17.51 46.0648 14422.629883 46.0667 17.950001 46.067299 46.73 46.0821 40.290001 46.112701 17.809999 46.132099 20.35 46.186001 19.549999 46.1996 17.57 46.215698 17.059999 46.241001 19.35 46.2621 17.6 46.3423 19.879999 46.374599 17.959999 46.382301 17.780001 46.4002 17.870001 46.434799 18.190001 46.520599 18.969999 46.526402 20.450001 46.5336 17.9 46.557701 17.959999 46.559799 18.389999 46.567699 16.379999 46.5812 18.690001 46.586498 17.629999 46.587399 16.530001 46.5956 17.77 46.602901 17.110001 46.626999 17.91 46.634701 41.060001 46.657101 18.0 46.7332 17.57 46.744301 18.59 46.749699 18.02 46.805 19.870001 46.805599 67.139999 46.8466 16.49 46.858002 16.0 46.8815 18.209999 46.888 18.459999 46.8904 21.190001 46.902901 20.299999 46.932999 18.48 46.937801 19.32 46.9408 16.18 46.943901 18.299999 46.9515 16.530001 47.046398 17.82 47.048698 18.629999 47.050098 16.450001 47.078098 18.73 47.085499 19.16 47.112301 18.9 47.118599 37.380001 47.132702 21.15 47.145199 16.33 47.165798 18.950001 47.172798 21.389999 47.192799 20.110001 47.194302 17.190001 47.2295 18.25 47.240398 33.919998 47.271099 19.24 47.284901 17.219999 47.299702 18.57 47.310799 16.940001 47.328899 16.74 47.334499 18.35 47.348701 22.68 47.364601 17.799999 47.374699 19.9 47.377201 16.969999 47.3839 17.08 47.423 22.190001 47.4244 19.879999 47.425598 18.5 47.430901 18.809999 47.436401 18.610001 47.438099 19.780001 47.470901 15.57 47.475399 19.309999 47.493999 17.98 47.552799 16.26 47.566299 22.23 47.584301 18.9 47.591599 18.67 47.602798 18.110001 47.632999 17.43 47.690498 16.76 47.708801 18.309999 47.7159 19.360001 47.737598 18.32 47.7603 18.1 47.7897 18.34 47.820801 18.26 47.826599 17.82 47.831501 15.56 47.8493 17.1 47.873501 17.059999 47.894901 18.549999 47.898701 16.27 47.934399 21.280001 47.942902 19.32 47.966801 15.72 47.9879 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391.674988 25.6 392.015015 144.429993 392.062805 19.07 392.206512 21.190001 392.414398 18.780001 393.085297 83.690002 393.821411 21.040001 393.921295 38.240002 395.228912 23.049999 395.299591 20.540001 395.967804 18.629999 396.172302 18.5 396.400604 22.799999 397.053986 18.879999 397.395111 18.41 397.686401 22.91 397.897491 22.42 398.399292 20.200001 398.564697 19.68 398.923492 19.059999 END IONS BEGIN IONS TITLE=CCMSLIB00013935110 PEPMASS=388.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxy-tamoxifen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935110 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935110 SCANS=1329 40.004398 18.23 40.006001 16.469999 40.0653 27.75 40.101398 20.620001 40.108898 15.24 40.203098 20.110001 40.2118 21.139999 40.223099 15.18 40.236599 16.959999 40.249901 17.139999 40.2509 16.959999 40.261299 17.09 40.2868 19.280001 40.290699 17.280001 40.3022 18.84 40.307701 18.23 40.312 16.83 40.321499 17.24 40.337101 20.219999 40.396301 16.84 40.400501 18.66 40.432201 15.71 40.445099 18.33 40.459499 16.57 40.480499 16.879999 40.480999 36.040001 40.482399 17.360001 40.487202 17.870001 40.494301 16.129999 40.495998 19.0 40.507599 23.799999 40.516201 18.049999 40.539799 16.389999 40.563702 20.639999 40.565601 26.52 40.566399 17.9 40.568298 15.58 40.572201 16.469999 40.5755 17.139999 40.5797 15.92 40.5947 20.129999 40.5998 19.52 40.601299 17.23 40.602699 17.799999 40.6096 17.4 40.638802 17.82 40.6544 19.77 40.666801 17.370001 40.704899 17.83 40.708801 19.709999 40.728901 15.92 40.771801 19.440001 40.782299 19.280001 40.7845 16.91 40.797699 15.89 40.8008 117.209999 40.804901 16.33 40.805901 18.08 40.834801 20.68 40.837399 16.309999 40.8475 13.73 40.859798 16.77 40.879299 36.560001 40.8811 15.33 40.8885 17.23 40.893799 80.209999 40.904202 16.209999 40.915699 16.18 40.9175 17.190001 40.927799 19.4 40.9529 16.809999 40.960999 130.330002 40.968399 19.66 40.9813 17.190001 41.0163 18.110001 41.025902 25.51 41.034801 17.35 41.0354 16.389999 41.038399 310.859985 41.079102 23.68 41.110001 15.79 41.131802 19.190001 41.134701 16.5 41.143398 16.41 41.147499 16.129999 41.1576 16.41 41.163898 16.92 41.205002 17.43 41.222301 18.639999 41.234402 18.950001 41.271801 23.25 41.277401 17.799999 41.3176 19.389999 41.334499 19.639999 41.336498 16.959999 41.343399 17.17 41.344601 15.58 41.3461 17.190001 41.3465 17.870001 41.352901 39.59 41.380001 19.33 41.404598 15.17 41.4072 18.24 41.418301 37.759998 41.4361 18.360001 41.449001 19.280001 41.465 19.09 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44.1413 18.610001 44.146198 17.969999 44.149399 18.440001 44.1605 20.129999 44.200901 19.209999 44.235199 16.559999 44.297798 16.940001 44.342999 18.530001 44.3508 17.42 44.354599 147.440002 44.387199 19.870001 44.3909 19.93 44.4146 16.23 44.421101 19.049999 44.424999 17.370001 44.426998 16.16 44.432201 18.76 44.437401 17.110001 44.438301 36.599998 44.448101 18.280001 44.4604 17.48 44.4697 17.77 44.500401 19.76 44.508701 18.219999 44.542301 18.23 44.543499 17.76 44.603699 18.709999 44.6306 18.889999 44.653301 17.790001 44.6754 35.709999 44.681 17.76 44.682899 234.580002 44.701099 16.49 44.702099 19.370001 44.737999 18.860001 44.760201 16.129999 44.812698 18.73 44.819 20.4 44.82 17.98 44.835499 41.650002 44.8368 18.0 44.838402 20.200001 44.854301 16.25 44.878799 20.719999 44.934399 17.459999 44.9519 18.129999 44.9622 17.98 44.976101 17.969999 45.009998 20.99 45.014099 19.0 45.014702 16.6 45.018299 17.99 45.0205 15.97 45.033298 4165.040039 45.052502 114.290001 45.056999 40004.308594 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351.184601 21.59 351.41861 19.41 351.557098 21.639999 351.702087 21.68 352.295013 20.530001 352.543793 22.49 352.607513 18.91 352.759186 20.780001 353.185089 17.83 353.347687 20.9 353.7612 20.049999 353.865601 40.16 354.441895 23.51 354.565796 19.23 354.903198 17.959999 355.024994 39.060001 355.275208 18.43 355.736603 19.84 356.043793 41.919998 356.140015 20.73 356.386688 43.349998 357.205688 19.33 357.425507 21.940001 357.895599 22.48 358.281006 22.299999 358.440796 19.74 359.007904 19.07 359.205597 19.780001 359.528412 187.820007 359.995911 19.01 360.341705 18.389999 360.957611 21.49 361.323914 22.360001 361.417511 156.779999 361.513 16.809999 361.867706 20.530001 362.452698 19.610001 362.508606 21.43 362.720886 22.809999 362.881805 17.190001 363.130798 21.82 363.184906 20.85 363.945892 19.93 364.140991 19.85 364.558685 21.09 365.0289 17.98 365.088806 18.549999 365.710205 19.52 365.758514 21.02 366.847504 20.120001 367.306091 68.080002 367.450989 20.549999 367.628998 19.74 367.960999 19.02 368.145599 20.549999 368.194702 19.290001 368.435913 21.52 368.893188 19.85 369.037292 22.639999 369.204407 21.43 369.677185 19.25 369.853088 19.15 369.963593 17.48 370.107391 19.139999 370.276215 19.110001 370.506592 21.290001 370.689911 19.530001 370.742798 16.66 370.964905 20.5 371.368896 39.669998 371.995514 17.57 372.259003 18.67 372.962097 21.450001 373.006409 38.279999 373.081909 23.280001 373.322906 20.82 373.736908 20.780001 374.17981 186.649994 374.221588 20.639999 374.509491 21.25 374.561188 21.030001 375.409088 18.120001 375.549713 20.76 375.753693 18.559999 376.137512 26.219999 376.216309 23.209999 376.373108 24.75 376.440308 22.93 376.772186 18.370001 376.904205 22.709999 377.164886 20.190001 377.43161 18.49 377.562195 20.5 378.061188 52.34 378.150696 24.84 378.545288 22.23 378.910889 21.040001 379.477386 20.129999 379.521515 20.43 379.595398 24.389999 379.644989 20.780001 380.569489 26.370001 380.81131 61.189999 381.807312 18.98 381.992188 19.09 382.101715 20.700001 382.232391 19.66 382.918304 21.67 383.132385 25.43 383.754395 19.639999 384.280487 19.209999 384.726593 21.59 385.503815 19.299999 385.692596 18.549999 387.104309 21.219999 387.66391 20.559999 387.870605 19.459999 388.226593 1988.829956 388.297089 22.76 388.482788 19.33 388.758301 24.93 388.974396 18.610001 389.067505 36.919998 389.112793 22.639999 389.271088 24.799999 389.73999 19.540001 389.897705 19.950001 390.165985 22.65 390.580902 57.790001 390.628815 22.01 390.985107 23.870001 391.218903 39.880001 391.281189 89.080002 391.363892 37.490002 391.513214 21.93 392.25531 19.32 392.555298 17.360001 392.8125 21.99 393.132111 20.370001 393.383514 17.66 394.460999 19.23 394.70401 39.299999 394.940094 19.110001 395.242096 18.969999 395.346497 22.15 396.40741 19.120001 397.301605 20.209999 397.393402 20.16 397.813202 73.050003 398.026001 23.52 398.459198 19.5 398.785187 105.370003 END IONS BEGIN IONS TITLE=CCMSLIB00013935111 PEPMASS=388.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxy-tamoxifen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935111 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935111 SCANS=1330 40.0411 17.049999 40.074501 18.49 40.082699 18.91 40.106701 19.07 40.124802 17.950001 40.146599 17.16 40.153702 17.459999 40.159401 17.940001 40.173401 17.290001 40.177898 19.15 40.1838 16.82 40.1861 19.219999 40.203098 17.85 40.238899 17.639999 40.244202 15.47 40.259399 16.42 40.2654 16.18 40.266499 18.01 40.283501 16.08 40.291401 16.889999 40.317902 18.469999 40.325401 37.150002 40.3349 17.73 40.342201 19.84 40.362202 17.469999 40.366402 18.870001 40.401001 16.450001 40.411098 17.17 40.4212 17.360001 40.4534 20.129999 40.477001 17.469999 40.489399 20.32 40.492001 18.690001 40.5079 15.52 40.5424 17.91 40.544102 19.549999 40.554901 208.789993 40.571602 19.950001 40.579102 15.7 40.590599 17.65 40.597599 17.09 40.601398 16.120001 40.611301 19.82 40.612 17.15 40.622799 17.18 40.624199 18.08 40.639 19.01 40.643002 18.77 40.6478 18.41 40.674198 23.620001 40.676201 14.84 40.681 17.17 40.694801 15.88 40.715 17.4 40.715698 16.799999 40.7188 18.219999 40.7337 16.67 40.7356 16.469999 40.736801 32.580002 40.740299 205.679993 40.7514 17.9 40.7537 17.23 40.762501 15.92 40.7677 15.44 40.782001 18.780001 40.803299 17.860001 40.8083 17.379999 40.821602 20.42 40.829601 16.190001 40.854801 15.85 40.892101 18.15 40.8964 17.219999 40.920799 16.01 40.937698 16.75 40.960999 85.830002 40.970901 21.040001 40.982201 18.65 40.984798 34.93 41.0173 20.120001 41.0182 16.18 41.022999 15.29 41.0257 302.359985 41.0275 17.93 41.032398 34.689999 41.035702 21.99 41.0383 933.830017 41.046101 16.459999 41.0765 16.18 41.081001 17.43 41.093601 19.809999 41.096901 162.869995 41.0984 16.43 41.104198 18.620001 41.115101 15.24 41.137798 15.58 41.1497 17.92 41.177502 17.48 41.181499 17.73 41.200802 17.34 41.207401 16.799999 41.219799 17.92 41.230202 18.299999 41.235401 17.52 41.255199 15.79 41.260799 15.59 41.272099 35.029999 41.278301 17.91 41.298302 17.139999 41.318401 19.57 41.325901 17.68 41.327702 17.02 41.333199 14.82 41.334301 16.280001 41.3419 19.620001 41.342499 16.870001 41.348701 20.27 41.352299 15.73 41.367699 16.27 41.372101 16.49 41.375 17.09 41.388199 16.09 41.398399 17.68 41.416599 91.269997 41.4189 15.14 41.439098 17.24 41.474899 34.18 41.4762 17.4 41.476898 23.049999 41.481899 14.13 41.494598 21.68 41.4967 19.16 41.5172 16.209999 41.529301 15.9 41.5863 17.040001 41.627399 17.49 41.6474 15.7 41.676701 18.92 41.684898 18.68 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322.373108 19.32 322.859192 18.549999 322.925903 19.52 323.240112 19.389999 323.40979 17.709999 323.608093 49.57 324.7229 19.27 324.932709 18.02 324.968414 18.02 325.095886 19.290001 325.171112 19.02 325.403687 21.209999 325.530701 40.560001 326.373108 21.85 326.561493 19.51 327.003906 20.940001 327.272491 20.52 327.625885 19.969999 328.035095 17.92 328.378906 22.15 328.665985 22.74 329.158386 18.610001 329.444885 21.23 329.888611 22.82 330.171906 23.950001 330.454315 18.16 330.505798 21.25 330.659302 21.790001 330.712311 20.26 330.943604 19.0 331.992004 21.040001 332.194305 24.0 332.676697 20.700001 333.402313 21.799999 334.52829 24.299999 335.741608 18.959999 335.773285 19.290001 336.091705 17.4 336.158508 18.290001 336.211304 21.040001 336.250793 18.200001 336.647614 19.280001 336.746094 18.09 336.920685 19.459999 337.286713 23.559999 337.414307 20.08 337.536713 20.76 337.618591 18.129999 337.748108 23.110001 338.077209 22.530001 338.661804 19.18 338.802795 21.690001 338.880615 22.290001 339.412415 17.65 339.458801 18.530001 339.519806 19.6 340.002411 22.08 340.049286 18.41 341.507904 19.889999 341.645203 22.16 343.964294 41.459999 344.441101 41.290001 344.595886 23.139999 345.005493 26.1 345.291504 22.99 345.446686 110.32 345.964203 18.49 346.492493 40.68 346.8414 21.59 347.428986 20.98 347.796997 21.559999 348.361298 169.440002 348.549896 19.879999 348.779694 18.07 349.060608 20.15 349.612213 19.879999 350.120209 21.08 350.167114 20.459999 351.162292 22.530001 351.205109 19.17 351.297485 18.33 351.373993 19.030001 352.173309 21.629999 352.492493 20.360001 353.05069 17.23 353.879089 18.719999 353.991791 19.73 354.170807 17.620001 354.255493 18.82 354.368591 38.77 354.63681 17.23 354.976715 19.25 355.40741 19.940001 355.446503 20.190001 355.989685 40.939999 356.305603 20.030001 356.654205 19.5 356.733002 17.57 356.882996 262.029999 357.864502 37.130001 358.372009 19.25 358.425903 31.52 358.679901 21.309999 358.737915 19.52 358.7742 20.6 359.094208 22.219999 359.435486 24.719999 359.783203 40.970001 360.490692 20.16 360.734406 20.190001 361.092712 19.940001 362.578888 19.379999 363.663086 20.66 363.93811 17.889999 364.018005 23.959999 364.206696 18.24 365.05249 18.719999 365.17749 19.719999 365.508087 18.59 366.306488 23.68 367.646698 22.84 368.293488 20.559999 368.680786 18.18 368.943298 62.709999 369.339111 22.290001 369.413513 20.34 369.472198 22.07 369.556702 20.209999 369.992889 41.950001 370.87619 26.120001 371.2724 20.059999 371.333191 18.940001 371.445404 22.940001 372.062805 18.870001 372.652405 19.110001 372.757812 63.049999 373.118805 20.870001 373.396698 21.889999 373.748596 17.559999 374.131012 20.93 374.963593 19.32 375.481506 20.389999 375.688385 19.59 375.853394 19.34 377.624695 21.780001 377.692902 20.860001 379.028015 20.129999 379.224609 19.200001 379.907104 20.309999 380.597412 22.299999 381.707001 24.969999 383.749115 24.51 383.866394 17.790001 384.514191 19.9 385.064209 19.52 385.998993 167.820007 386.834991 21.24 387.346802 18.41 387.617004 19.190001 387.926086 22.52 388.354004 22.469999 388.52829 17.73 389.216003 22.299999 389.270508 18.870001 389.598297 22.16 390.577911 40.110001 390.674988 40.150002 390.884705 19.75 390.967712 21.030001 391.278687 22.15 391.348999 20.33 392.150513 20.08 392.264587 19.219999 393.415009 23.68 393.822113 20.969999 394.071686 19.139999 394.114197 18.67 394.399597 37.830002 394.632996 19.99 394.970215 21.889999 396.148712 18.879999 396.332886 20.01 396.519989 21.190001 396.823303 21.450001 397.209015 18.219999 397.457886 43.73 398.0495 17.879999 398.2258 39.25 398.529602 18.059999 398.64151 18.67 398.707489 18.42 398.778992 40.560001 398.855896 19.309999 END IONS BEGIN IONS TITLE=CCMSLIB00013935112 PEPMASS=388.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxy-tamoxifen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935112 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935112 SCANS=1331 41.025799 313.559998 41.038399 2577.959961 42.0336 181559.265625 42.035702 9317.019531 42.036701 2110.320068 42.187401 198.0 43.0415 956.679993 43.0541 234.910004 43.976898 193.960007 44.049198 457202.09375 44.051498 24986.630859 44.052502 11505.780273 44.121799 347.820007 45.033298 5131.990234 45.052502 1066.030029 45.056999 40670.039062 46.064899 6182.52002 48.964901 219.720001 50.882401 214.880005 52.9174 8469.709961 52.9184 8514.55957 52.919601 10866.290039 55.017502 2200.219971 55.053902 1146.400024 56.049099 86432.320312 56.052399 1662.109985 57.056999 108128.898438 57.060299 2748.129883 57.061901 269.119995 57.069599 459.429993 58.0648 37024.761719 59.7062 228.880005 65.038399 2047.170044 70.064796 326793.78125 70.069298 10277.450195 70.071297 1445.77002 71.068398 1723.0 71.072601 6695.47998 71.929001 4430.810059 72.080399 1937506.875 72.085197 31924.929688 72.087303 5647.77002 72.232498 4082.469971 73.077301 637.0 73.083702 18390.759766 77.0382 7244.810059 79.053802 9135.879883 91.053802 72542.609375 92.057098 229.820007 93.069603 4330.77002 94.253304 194.899994 95.048698 8767.019531 100.842903 196.080002 101.059402 221.970001 103.053802 11037.959961 105.044701 941.97998 105.062599 208.830002 105.069504 18643.369141 107.041 482.26001 107.048698 76815.867188 108.0522 425.220001 115.053902 21955.910156 117.069504 19777.880859 119.048897 4657.25 121.0644 12194.099609 127.053902 8526.75 128.051697 411.450012 128.061707 53604.21875 129.059692 1005.190002 129.069504 62431.429688 130.041595 296.01001 131.048706 8479.889648 133.064407 683.469971 141.069794 4767.299805 144.056793 3922.580078 145.052704 1140.75 145.064407 49458.769531 147.002304 234.649994 147.665604 1445.5 147.676102 2269.22998 147.6866 3684.969971 147.697205 2285.199951 147.706299 1479.97998 147.713394 437.820007 152.061798 5648.060059 153.069504 5105.549805 154.078094 250.559998 154.662796 1775.97998 154.676895 1475.02002 155.048203 223.660004 155.060104 17345.009766 155.084595 1464.72998 156.089203 260.549988 157.064499 1646.51001 165.055496 235.339996 165.069504 22950.490234 166.077194 8592.219727 167.085098 7511.910156 168.056305 477.040009 169.065002 890.830017 177.069595 4532.97998 178.077393 20564.470703 179.085007 11508.5 180.092896 1225.359985 181.064301 7847.259766 181.100998 443.029999 182.071899 1972.180054 183.0802 4543.189941 189.069305 3204.209961 190.077301 4021.040039 191.085205 8068.160156 192.092606 1127.300049 193.064407 211.100006 193.100906 1783.550049 194.054199 208.600006 194.072296 32217.820312 195.079407 4712.100098 197.059494 912.169983 199.075104 8473.030273 202.077499 6881.350098 203.085098 6213.470215 204.093201 810.609985 205.063705 261.040009 205.100998 1436.97998 206.072403 639.140015 207.060104 334.059998 207.080093 61391.171875 208.087402 10681.879883 209.095505 1576.869995 210.0672 9838.25 215.085403 4188.459961 216.093002 658.299988 218.071594 257.720001 219.0802 4085.659912 220.088104 1741.079956 221.095993 5789.0 222.1035 851.289978 223.075195 17623.410156 224.082596 665.369995 226.078094 1134.160034 227.085205 295.559998 228.093094 667.820007 229.101105 572.919983 231.080307 2660.840088 233.095306 551.549988 237.091705 524.320007 239.085693 1928.75 240.093399 1093.02002 241.1008 3408.120117 244.088394 2875.449951 251.042694 219.970001 251.085205 266.420013 252.093201 3419.120117 253.101196 2915.320068 255.080795 1061.51001 257.096191 4514.279785 258.103394 1321.27002 264.263092 221.889999 265.10199 297.950012 268.087708 1416.939941 269.096008 6586.02002 270.10321 2649.48999 271.110504 345.899994 281.096405 1168.969971 283.111389 863.869995 286.100006 788.75 357.756409 301.299988 END IONS BEGIN IONS TITLE=CCMSLIB00013935113 PEPMASS=388.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxy-tamoxifen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935113 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935113 SCANS=1332 40.062199 19.9 40.067799 17.85 40.072899 20.200001 40.0741 20.120001 40.076199 31.83 40.078899 18.34 40.090099 18.780001 40.093201 23.700001 40.0993 18.0 40.116501 137.309998 40.124199 17.66 40.151501 21.6 40.160801 20.530001 40.170601 20.120001 40.181599 18.74 40.183998 18.91 40.187599 20.709999 40.215599 19.450001 40.255199 18.790001 40.283798 17.85 40.299 20.48 40.299702 19.969999 40.320599 19.51 40.3311 18.530001 40.3466 22.860001 40.355301 18.610001 40.356201 24.25 40.357601 20.940001 40.371498 18.299999 40.375599 20.92 40.391602 17.049999 40.409901 20.99 40.440102 17.530001 40.468102 18.76 40.4711 19.379999 40.511101 21.9 40.521198 21.639999 40.563099 18.42 40.5686 121.059998 40.595001 19.15 40.617802 18.559999 40.652 17.73 40.654701 16.6 40.6661 17.41 40.6675 21.1 40.672199 22.959999 40.726601 18.209999 40.729698 20.34 40.748501 18.450001 40.7715 19.889999 40.779499 20.34 40.789001 17.34 40.797298 20.92 40.805099 19.440001 40.8102 18.49 40.8214 18.549999 40.8535 21.559999 40.8573 18.280001 40.8741 17.049999 40.884499 34.279999 40.889801 20.17 40.890499 21.639999 40.893398 20.85 40.901901 21.57 40.914299 19.76 40.927799 17.42 40.956799 17.790001 40.958199 18.719999 40.961102 62.82 40.965599 24.129999 40.9757 151.770004 40.977299 19.73 40.978199 24.469999 40.996399 21.540001 41.002701 36.23 41.010899 18.66 41.0201 18.27 41.025799 911.130005 41.0383 3547.909912 41.045502 18.469999 41.077999 22.6 41.106499 38.619999 41.155602 19.23 41.181301 40.630001 41.196499 21.879999 41.198002 19.629999 41.205898 18.73 41.2215 19.559999 41.2374 18.57 41.241299 20.49 41.293701 25.82 41.3004 19.24 41.3013 23.01 41.316299 16.48 41.327499 18.02 41.367901 18.82 41.406502 17.219999 41.408901 18.43 41.425201 16.719999 41.429798 20.690001 41.458698 17.66 41.4664 20.299999 41.493198 18.370001 41.503101 19.459999 41.504398 18.610001 41.530102 18.940001 41.532501 16.5 41.554798 21.58 41.576401 20.959999 41.6082 101.760002 41.6399 23.139999 41.675098 17.540001 41.698299 18.559999 41.700199 19.16 41.752499 21.75 41.760601 20.139999 41.792999 19.309999 41.804298 18.290001 41.827099 19.950001 41.840099 42.860001 41.875599 21.440001 41.878201 23.09 41.8965 22.57 41.898499 20.09 41.9035 17.49 41.908699 19.65 41.917198 20.110001 41.942001 24.620001 41.960899 19.709999 41.966202 107.230003 41.975101 107.339996 41.989498 16.92 42.0336 264537.1875 42.035702 13976.759766 42.036701 4258.899902 42.057999 17.049999 42.067902 76.239998 42.070599 21.16 42.104301 16.93 42.129799 18.309999 42.148899 22.65 42.1558 19.309999 42.158001 16.75 42.162399 17.809999 42.179798 18.860001 42.1842 19.120001 42.197102 233.070007 42.205101 18.16 42.231602 20.110001 42.2472 17.040001 42.271599 19.870001 42.2752 18.620001 42.277699 40.509998 42.2794 19.25 42.288799 17.049999 42.323601 17.77 42.336399 26.26 42.382 20.82 42.399502 19.99 42.4081 18.0 42.416901 18.1 42.4459 19.530001 42.455299 20.41 42.459999 19.030001 42.476398 20.0 42.4869 35.029999 42.5061 21.26 42.526798 19.049999 42.530201 38.860001 42.572899 19.66 42.684601 17.91 42.796299 17.74 42.7999 17.860001 42.815899 20.76 42.822701 19.67 42.8372 20.99 42.875401 18.93 42.901402 20.15 42.903 20.440001 42.920399 21.950001 42.928299 18.530001 42.949699 18.42 42.980598 21.5 43.017601 261.920013 43.036999 366.410004 43.039398 22.43 43.041401 1421.540039 43.054001 55.709999 43.084499 19.67 43.091599 20.68 43.111599 19.59 43.1408 18.75 43.160801 18.67 43.184601 18.51 43.194401 18.049999 43.198101 18.549999 43.220501 19.139999 43.2243 21.299999 43.228802 74.779999 43.241901 19.709999 43.2612 18.17 43.262402 18.1 43.274899 19.25 43.284698 19.200001 43.292301 19.68 43.2948 17.68 43.312801 20.93 43.3195 18.139999 43.339199 20.469999 43.375 21.190001 43.4077 18.940001 43.432301 22.27 43.445702 18.41 43.450401 22.620001 43.460499 21.4 43.466599 96.089996 43.4781 20.629999 43.484402 18.49 43.520199 18.24 43.549702 19.610001 43.591 20.110001 43.614101 18.52 43.6185 20.709999 43.619999 17.0 43.6427 24.870001 43.658699 18.809999 43.698799 23.809999 43.700802 18.84 43.712002 17.5 43.7318 18.969999 43.742901 19.030001 43.777 22.84 43.785599 17.76 43.9193 20.959999 43.9231 20.639999 43.940601 19.440001 43.976799 989.320007 43.987 110.720001 43.989799 20.85 44.020699 21.15 44.0354 19.379999 44.049198 553260.4375 44.051498 30020.800781 44.052502 14334.009766 44.063099 21.33 44.116798 20.65 44.121799 526.549988 44.193901 20.450001 44.1964 19.27 44.197601 19.360001 44.241798 21.290001 44.294601 20.200001 44.2966 19.07 44.325001 20.540001 44.347198 22.290001 44.3853 18.629999 44.390999 19.719999 44.4095 19.870001 44.417198 20.209999 44.499001 18.99 44.520901 19.860001 44.5378 19.43 44.540798 19.280001 44.543201 22.6 44.559299 21.35 44.599899 22.09 44.610802 38.759998 44.633099 18.700001 44.6922 20.370001 44.755901 21.459999 44.759102 22.08 44.8344 21.17 44.881699 22.309999 44.9058 21.52 44.939602 20.6 44.941799 19.389999 44.994099 43.41 44.997898 19.709999 45.015499 21.790001 45.033298 3384.97998 45.037399 16.870001 45.052601 1682.609985 45.056999 39797.699219 45.0732 18.370001 45.0784 19.540001 45.092899 17.700001 45.104599 19.33 45.119598 19.379999 45.123798 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43.639999 227.796707 20.35 228.093201 2334.899902 228.174805 22.16 228.905106 19.49 228.963501 24.34 229.102097 713.0 229.150406 19.459999 229.195908 46.119999 229.374298 19.77 229.656403 22.49 229.718704 22.85 229.856293 149.429993 229.899994 57.040001 229.9534 21.780001 230.001297 24.68 230.175598 20.84 230.528107 20.24 230.619598 41.91 230.865906 40.630001 231.080307 3673.870117 231.341293 45.009998 231.473007 20.18 231.712906 21.67 231.752701 24.82 231.949997 23.17 232.386902 23.42 232.653305 23.860001 233.046799 24.200001 233.111496 22.67 233.162994 21.48 233.207596 19.92 233.310303 23.66 233.531296 25.940001 234.071396 22.17 234.410095 21.790001 234.487595 19.83 234.528702 19.52 234.732498 24.450001 234.872192 19.200001 234.972595 21.15 235.075195 41.509998 235.120804 22.120001 235.348801 17.610001 235.551697 22.629999 235.671402 23.15 235.853104 21.030001 236.193893 21.049999 236.894608 23.190001 236.974899 21.82 237.831207 20.73 238.003906 18.83 238.064194 26.33 238.268997 21.120001 238.5047 21.68 238.687607 18.959999 238.918106 20.27 239.033005 24.34 239.060196 21.040001 239.085495 7633.120117 239.405106 24.610001 239.629105 23.129999 239.736496 20.290001 240.093094 3383.830078 240.151505 23.719999 240.278503 21.91 240.306793 22.75 240.912094 20.49 241.1008 4829.310059 241.301697 20.9 241.496002 19.67 242.044907 19.530001 242.296997 22.700001 242.6483 18.700001 243.130997 22.200001 243.240402 20.93 243.372894 22.129999 243.601196 20.91 243.801498 20.120001 243.867599 22.15 244.087997 2929.449951 244.252899 26.27 244.357697 20.73 244.542999 21.040001 244.735901 18.84 244.916199 21.360001 245.053604 22.16 245.104401 47.68 245.189102 19.040001 245.283401 18.9 245.879105 20.59 246.085403 20.190001 246.293106 22.49 246.503906 21.629999 246.696793 20.709999 246.725906 19.82 246.755905 25.07 247.129303 22.780001 247.584198 22.52 247.623001 20.610001 247.852402 18.879999 247.957504 41.57 247.996506 62.73 248.043198 39.82 248.359695 22.120001 249.053299 40.130001 249.498703 22.469999 249.994202 23.299999 250.077698 1760.23999 250.143005 123.309998 250.328903 30.07 250.383896 43.709999 250.632996 20.290001 250.773407 22.450001 251.085403 1103.310059 251.405304 26.91 251.471298 22.83 251.775299 43.82 252.067093 21.360001 252.093094 8839.980469 252.1987 24.68 252.397705 20.360001 252.466904 41.849998 253.100296 2222.699951 253.144699 20.049999 253.236404 20.200001 253.327606 23.549999 253.491699 20.450001 253.520706 17.889999 253.834396 22.02 254.108704 33.299999 254.503006 22.639999 254.635605 49.48 254.754593 24.51 254.941498 26.15 255.019302 22.030001 255.080093 1269.709961 255.137405 21.58 255.486893 24.219999 255.569199 23.360001 255.699493 23.540001 255.747299 24.790001 255.8647 21.23 255.972397 23.059999 256.021698 24.18 256.087006 77.480003 257.095886 4630.080078 257.431488 20.17 257.85849 19.629999 258.102203 34.439999 258.138489 20.65 258.210693 22.73 258.411987 41.91 258.46051 43.349998 258.511688 47.599998 258.674286 22.469999 259.179291 21.75 259.742615 22.75 260.078613 21.91 260.244293 21.09 260.509308 28.639999 261.089294 21.1 261.491211 22.799999 261.626007 22.74 261.707703 20.059999 262.037201 22.790001 262.225586 89.860001 262.336914 21.549999 262.627197 237.0 262.670197 19.1 263.275909 22.23 263.388214 71.470001 263.613495 20.67 263.764313 20.68 263.828888 23.18 263.960388 25.540001 263.991211 19.01 264.890808 18.610001 265.100494 769.440002 265.168915 19.34 265.221802 48.59 265.512085 25.379999 265.940491 19.700001 266.484985 43.599998 267.069702 45.869999 267.2742 21.459999 267.461212 21.65 267.511902 20.059999 267.771515 21.219999 268.088196 4918.490234 268.506897 19.08 269.09549 3883.810059 269.273804 19.629999 269.5112 42.080002 269.549988 20.85 269.615997 21.27 269.674103 23.42 269.724915 21.02 269.804596 20.860001 270.102509 216.820007 270.227203 23.209999 270.448395 24.48 270.788391 20.889999 270.986603 21.77 271.484314 20.0 271.853088 22.85 271.993286 22.219999 272.022186 26.190001 272.278809 19.25 272.7164 22.65 273.163605 19.34 273.248291 25.440001 273.605103 19.09 274.174805 20.379999 274.888214 131.580002 275.103607 23.48 275.171997 19.26 275.368011 23.34 275.397614 18.940001 276.032104 18.860001 276.396912 19.49 276.658508 18.99 276.786285 21.379999 276.948914 21.76 277.028992 21.08 277.100189 26.1 277.405701 19.57 277.445404 18.809999 277.833588 21.799999 278.016693 20.389999 278.061188 21.0 278.197296 21.309999 278.325897 20.459999 278.442413 24.299999 278.709198 21.76 279.016998 47.220001 279.466309 18.42 280.180511 20.26 280.377686 22.41 280.540985 43.139999 280.663605 20.870001 280.754395 21.0 280.967102 17.92 281.051605 21.43 281.096313 669.859985 281.790588 23.780001 281.874695 21.24 282.098511 19.82 282.487213 20.82 282.954803 20.620001 282.991394 20.610001 283.11261 144.929993 284.211914 21.040001 284.386414 22.450001 284.43631 22.370001 284.991211 45.0 285.198608 22.93 285.258087 18.73 285.493103 24.629999 285.737213 21.639999 285.823486 18.969999 286.378815 23.48 286.655487 19.860001 287.088409 23.379999 287.45401 21.0 287.716614 19.620001 288.263885 21.58 288.393005 22.610001 288.757202 21.1 288.892792 23.27 288.951385 23.610001 289.038086 22.98 289.628906 20.9 289.703491 21.379999 290.178101 25.57 290.216309 20.84 290.2547 21.879999 291.063293 42.540001 291.173004 24.16 291.645386 19.690001 292.501801 24.5 293.036499 21.299999 293.28949 25.309999 293.5159 21.23 293.81131 22.25 294.264099 21.860001 294.444702 26.0 295.877197 20.43 296.65979 22.540001 296.701813 23.790001 297.068298 19.24 297.370392 19.77 298.553009 20.940001 298.614197 20.879999 299.151306 23.6 299.727692 23.860001 299.769409 21.280001 299.960602 22.389999 300.595886 41.700001 301.02771 19.040001 301.330292 21.52 301.38739 25.540001 301.690613 39.470001 302.111786 20.4 302.171204 24.530001 302.206787 88.830002 302.269897 21.27 302.577911 47.650002 302.626587 23.709999 302.858307 19.84 303.028503 22.940001 303.601898 23.700001 303.806793 21.940001 304.31781 22.879999 304.549988 21.549999 304.621002 20.76 304.895203 19.75 304.93399 19.75 304.980804 21.290001 305.199005 22.290001 305.273712 22.43 306.231293 20.370001 306.679901 20.790001 306.908813 43.799999 307.032715 23.969999 307.122589 23.190001 307.229095 21.9 307.500885 20.27 308.041595 47.049999 308.203888 23.17 308.273499 21.620001 308.331299 22.9 308.627197 22.32 308.666992 25.030001 309.690796 46.779999 310.421509 46.189999 310.498596 20.190001 310.634003 20.809999 310.815796 24.309999 311.336395 19.59 311.959106 21.0 312.69101 22.799999 312.733307 181.710007 313.0159 20.52 313.200989 24.01 313.377411 24.620001 313.762207 21.43 313.806 23.549999 314.035614 20.6 314.137085 19.459999 315.4216 19.530001 315.51059 20.959999 316.351898 24.02 316.54361 42.599998 317.162201 19.58 318.846985 23.76 318.970612 18.66 319.11731 19.91 319.201691 177.669998 319.294312 51.889999 319.455505 22.860001 319.521606 19.629999 319.787506 23.52 320.296204 19.309999 320.376312 20.139999 321.097107 20.16 321.136292 24.75 321.469513 23.48 322.249207 20.65 323.991791 24.559999 324.379608 24.51 324.770599 20.74 325.163391 23.26 325.343201 41.709999 325.448395 21.52 325.648102 23.07 326.185394 25.02 326.239807 23.51 326.700012 47.060001 326.959991 21.219999 327.734802 19.629999 327.790985 21.440001 328.015808 21.559999 328.189606 43.400002 328.520386 21.629999 328.624298 45.049999 328.719696 20.49 329.646912 20.290001 329.996307 20.57 330.151398 21.68 330.809387 25.639999 330.92569 25.23 331.612091 22.41 331.671692 21.950001 331.985504 26.65 332.085297 18.440001 332.32431 22.65 332.403198 22.82 332.95929 20.139999 333.146088 21.959999 333.473694 20.08 334.27771 194.009995 334.864197 42.459999 335.028809 20.139999 335.279114 23.58 335.412109 43.869999 336.150909 23.4 337.074402 20.389999 337.426605 20.540001 337.473694 19.959999 338.399597 20.48 338.640106 20.370001 339.889709 21.9 340.351013 43.849998 340.837585 21.200001 340.973297 21.440001 341.258911 24.030001 341.310913 21.99 341.930786 22.84 342.383392 20.5 343.241302 23.870001 343.41391 20.459999 343.601898 42.57 343.734802 20.92 343.866699 18.83 343.980988 21.9 344.295593 24.860001 344.800293 26.959999 344.897003 21.59 345.108612 21.969999 345.178406 20.610001 345.963287 45.720001 346.07959 30.440001 346.350586 20.99 346.627899 21.030001 346.716888 24.27 347.406799 21.49 347.558014 20.860001 348.968903 21.5 350.071594 22.139999 350.200989 25.549999 350.602814 20.879999 351.014008 20.25 351.345886 21.92 352.815186 19.77 353.557404 21.549999 353.793488 22.01 354.126709 22.49 354.638702 21.190001 355.016815 19.85 355.291199 19.549999 355.658691 22.719999 355.786804 20.23 356.930115 27.610001 357.087708 21.059999 357.299011 21.370001 358.243805 20.129999 358.330688 20.790001 358.512085 20.540001 358.571686 23.540001 360.40921 22.629999 360.805115 20.280001 361.395386 21.65 361.632812 25.73 362.392303 21.860001 362.858398 21.52 363.518097 44.689999 363.77359 21.65 363.85321 40.959999 364.978394 20.940001 365.088104 19.879999 365.292786 23.33 366.771301 21.690001 367.409912 24.15 367.704102 19.84 368.598297 18.6 368.797394 22.9 369.260712 21.299999 369.870605 21.25 370.203888 22.76 370.949799 128.699997 371.557312 19.68 371.677795 20.639999 372.842804 42.630001 373.448486 20.360001 373.562103 22.27 373.853607 45.68 374.946411 21.389999 375.196899 22.32 375.744995 20.27 375.883301 23.299999 376.220398 24.809999 376.903992 22.969999 377.526489 22.85 377.951385 23.99 378.110199 23.68 379.416809 215.949997 380.476196 23.65 380.744812 19.92 381.646515 20.459999 382.208588 20.790001 382.566986 65.379997 382.923096 21.24 384.596008 25.0 384.993713 188.759995 385.478088 21.959999 385.809906 27.870001 386.6539 22.110001 387.143799 23.07 387.460693 22.32 388.142609 21.969999 388.964294 21.49 389.129211 23.52 389.290192 22.389999 389.376801 20.040001 389.723999 20.639999 390.678802 42.91 390.94519 24.85 391.121307 24.74 391.2435 24.25 392.048798 21.120001 392.647614 169.470001 393.637512 20.040001 393.70459 23.469999 393.92981 21.059999 394.654999 25.469999 395.315887 41.200001 395.452789 218.869995 395.82431 20.98 396.332703 22.889999 397.283295 21.129999 397.352386 22.27 397.746399 45.130001 397.864807 47.810001 398.713715 21.379999 398.859314 21.889999 END IONS BEGIN IONS TITLE=CCMSLIB00013935114 PEPMASS=388.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4-Hydroxy-tamoxifen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935114 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935114 SCANS=1333 55.017502 1514.829956 55.054001 306.579987 56.049099 89536.117188 56.052399 1493.560059 57.0569 78534.8125 57.060299 1018.539978 58.0648 40054.738281 65.0382 5723.140137 70.064796 264939.65625 70.069199 6538.970215 70.071404 1117.410034 71.068497 955.22998 71.072601 6531.810059 71.929001 6874.720215 72.080399 2448035.25 72.085098 22919.199219 72.232399 6327.109863 73.077301 1075.810059 73.083702 24834.089844 77.0382 19251.910156 79.053802 8941.959961 91.048203 330.290009 91.053802 82794.21875 91.060402 291.049988 92.057198 258.73999 93.069603 2588.719971 95.048698 14595.599609 101.059303 320.98999 102.045898 511.019989 103.053802 11855.009766 105.033096 450.970001 105.044502 2718.73999 105.069504 18248.650391 107.041496 496.049988 107.048698 81909.078125 115.053802 28589.25 116.061302 539.0 117.069504 15191.139648 119.048798 4062.689941 121.028397 532.01001 121.0644 16084.910156 126.046204 1645.589966 126.070503 252.149994 127.053902 10459.75 128.051605 1277.680054 128.061707 54603.789062 129.059494 514.22998 129.069504 101157.140625 130.073502 921.450012 131.048798 7831.529785 133.064606 1666.949951 141.069504 5287.22998 143.085495 897.059998 144.056595 2292.060059 145.064407 82402.390625 146.0681 697.799988 147.080002 436.670013 147.664398 16313.490234 147.673294 25651.779297 147.679199 830.609985 147.683701 43181.53125 147.689194 1044.390015 147.693405 38066.128906 147.699097 714.450012 147.704193 27514.470703 147.712799 7835.689941 147.726395 349.839996 147.733795 487.0 151.054398 653.469971 152.049194 289.75 152.061707 16742.890625 153.069397 7470.540039 155.060104 16230.049805 155.084503 1495.430054 157.064804 1302.569946 164.061295 452.290009 165.069504 43195.921875 166.076904 6981.680176 166.122299 12742.480469 167.085098 6929.970215 169.064499 3035.370117 171.080307 3746.080078 176.061905 4939.589844 177.069504 6345.52002 178.077301 41316.570312 179.0849 10746.5 180.092606 1925.459961 181.064407 13413.75 181.100693 1242.26001 182.071899 1129.420044 183.079895 5491.490234 189.069702 10612.629883 190.077301 4540.819824 191.085205 7665.120117 192.091904 742.549988 193.100998 4219.52002 194.072296 37685.609375 195.079697 8584.150391 195.116104 588.039978 197.059601 1118.410034 199.075104 8919.070312 201.070694 255.660004 202.077499 14023.370117 203.085205 6640.75 204.093307 595.630005 205.064194 1540.130005 205.101105 2328.560059 206.072998 510.220001 207.0802 51068.871094 208.087601 13490.719727 209.095703 8351.650391 210.067307 9037.419922 211.074799 1441.27002 215.085205 7988.899902 216.092499 935.219971 217.101898 471.0 218.072205 503.190002 219.0802 4383.140137 220.087799 4149.060059 221.095901 10970.25 222.103607 11631.320312 223.075104 16372.230469 223.111603 10076.589844 224.082397 4164.080078 225.090698 6417.140137 226.077606 7168.100098 227.0849 1532.119995 228.093307 3596.649902 229.101807 1062.800049 231.080597 3930.219971 231.117599 491.730011 233.096695 283.179993 234.103699 3685.060059 237.090607 3077.699951 238.098694 3892.469971 239.085297 15151.919922 240.092606 2774.389893 241.101303 4235.279785 244.088394 3690.679932 245.0961 852.640015 249.128006 1878.439941 250.077301 3862.110107 251.085495 1329.150024 252.093201 11034.509766 253.100601 3899.51001 254.278397 271.890015 255.080307 3544.689941 256.088715 522.599976 257.096497 4697.779785 258.103302 1849.310059 259.112 1151.880005 260.118988 249.970001 263.087311 484.820007 265.100311 1894.449951 268.088501 5971.299805 269.096008 8670.55957 270.103607 8176.509766 271.111206 2238.580078 273.092987 305.700012 281.096497 2044.619995 283.112091 1385.52002 284.119598 316.700012 285.091888 358.779999 286.098297 3094.870117 287.1073 2200.219971 295.111694 594.47998 297.090515 283.829987 299.106598 4363.819824 299.142792 1509.420044 301.122314 19735.669922 314.130005 3285.280029 315.137512 2776.27002 316.146088 6641.379883 343.169586 329.519989 344.890594 347.910004 388.227692 4433.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013935115 PEPMASS=390.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ostarine; Enobosarm_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1 INCHIAUX=JNGVJMBLXIUVRD-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935115 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935115 SCANS=1334 52.917099 7439.390137 52.918098 8820.660156 52.919201 13761.150391 52.9202 2025.380005 57.033401 9260.740234 75.0438 1667.300049 85.028198 3416.629883 120.035103 833.599976 120.044197 59694.71875 130.065002 3293.870117 132.044693 1976.25 148.0755 13400.549805 152.771393 504.399994 154.662292 1894.579956 154.675797 1109.27002 158.059799 278395.78125 159.063293 4731.720215 160.0755 163165.765625 161.078705 2215.659912 167.040894 601.909973 176.070404 1095064.125 177.073807 22324.75 185.0522 3343.969971 185.070801 810.960022 187.047501 1230001.0 188.050598 19563.320312 194.081696 604.469971 197.031296 1050.98999 205.058105 11348.75 208.096405 626.950012 213.026901 16339.549805 219.073196 3459.449951 225.063202 51010.140625 231.037506 2203.189941 243.074005 10158.459961 253.058502 9285.879883 266.071289 519.380005 269.073395 17926.830078 271.068787 25822.769531 316.069214 46281.601562 366.107605 1679.25 370.099609 148265.375 371.102905 5909.629883 372.095398 8768.320312 390.105591 46718.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013935116 PEPMASS=390.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ostarine; Enobosarm_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1 INCHIAUX=JNGVJMBLXIUVRD-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935116 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935116 SCANS=1335 57.033199 86934.679688 75.043701 28299.349609 120.044098 446729.96875 130.064804 48773.398438 132.044098 34861.730469 148.075394 65909.671875 158.059799 484145.71875 160.075394 219909.015625 176.070297 423176.0625 185.051895 63757.691406 187.047501 760758.4375 191.024796 42987.210938 197.031799 19672.589844 211.031006 29918.119141 213.026794 122661.359375 225.063202 76266.820312 269.073303 49064.648438 271.069 35803.410156 316.069397 49258.699219 370.100189 28489.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013935117 PEPMASS=390.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ostarine; Enobosarm_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1 INCHIAUX=JNGVJMBLXIUVRD-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935117 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935117 SCANS=1336 57.033199 144826.8125 75.043701 49084.148438 92.049103 23290.75 120.043999 720524.1875 121.0644 31027.130859 130.064804 138704.640625 132.044098 72095.882812 148.075394 36917.75 156.067902 26286.679688 158.059692 192358.171875 160.075302 130391.757812 165.045502 50661.589844 167.041199 21962.830078 176.070297 164817.859375 185.031906 128451.273438 185.051804 222970.4375 186.054703 20975.759766 187.047394 412702.03125 191.024796 110147.34375 197.031799 63803.628906 205.057007 31965.990234 211.031006 80502.367188 213.026794 114815.921875 225.063202 29585.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013935118 PEPMASS=390.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ostarine; Enobosarm_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1 INCHIAUX=JNGVJMBLXIUVRD-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935118 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935118 SCANS=1337 41.0383 18993.990234 43.017502 20233.929688 57.0331 126937.5625 75.043602 41806.910156 92.049004 62613.058594 95.048698 14123.540039 103.053802 42634.351562 104.049004 17384.960938 118.052101 19814.929688 119.036201 17602.960938 120.043999 758813.75 121.064301 24306.119141 130.039597 28233.869141 130.064697 146398.734375 132.044006 64184.421875 155.059906 20637.109375 156.067795 29799.460938 158.059692 41999.570312 160.075302 64457.570312 165.025604 66584.617188 165.045395 78686.453125 167.041199 41980.570312 168.025208 23583.550781 170.020798 33416.160156 176.070297 54059.949219 185.031799 202219.875 185.051804 338804.53125 186.054794 20359.279297 187.047394 145987.015625 191.024796 107728.59375 197.031799 59581.859375 203.042297 23161.539062 205.0569 29555.519531 211.031097 78723.5 213.026794 29452.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013935119 PEPMASS=390.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ostarine; Enobosarm_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1 INCHIAUX=JNGVJMBLXIUVRD-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935119 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935119 SCANS=1338 41.0383 18283.810547 43.017601 23420.470703 52.917702 16757.220703 57.0331 89533.9375 65.0382 49010.679688 75.043602 26981.509766 92.049004 82470.390625 95.048698 30341.449219 102.033401 19187.660156 103.053802 77005.539062 104.049103 23759.179688 111.043602 18960.460938 118.052101 39238.78125 119.036201 21080.449219 120.043999 690522.8125 121.0392 15142.120117 130.039597 49534.089844 130.064804 94466.03125 132.044006 37879.171875 140.030304 23907.359375 155.059998 37603.25 156.067703 15418.139648 158.020905 17288.269531 160.0755 19272.369141 165.025604 156212.09375 165.045303 75241.632812 166.020996 12799.820312 167.041199 54997.351562 168.025208 63064.738281 170.020905 91245.570312 185.031906 131135.265625 185.051895 321266.625 187.047501 36172.988281 191.024796 80533.492188 197.031799 20009.339844 198.027206 12659.740234 205.057007 14744.299805 211.031097 61812.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013935120 PEPMASS=390.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ostarine; Enobosarm_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1 INCHIAUX=JNGVJMBLXIUVRD-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935120 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935120 SCANS=1339 41.0383 14594.389648 43.017502 26794.640625 52.919102 19116.560547 57.0331 53137.980469 65.0382 114167.703125 75.022499 15203.089844 75.043701 15210.25 77.0382 17728.130859 88.017799 13595.929688 92.049103 82810.25 95.048698 47826.191406 102.033401 33731.511719 103.053802 85564.070312 104.049103 23293.339844 105.044403 15155.419922 111.043701 33729.308594 116.036598 21882.939453 118.052101 41603.46875 119.036201 18955.169922 120.043999 518644.0625 121.0392 25748.230469 130.039703 54574.03125 130.064804 45196.03125 132.044098 17063.289062 138.014694 19776.060547 140.030304 45919.269531 145.019394 19225.720703 148.018799 22601.220703 148.030594 25107.330078 150.014603 13622.639648 155.060104 40769.21875 158.020905 23893.039062 165.025604 170883.625 165.045197 48914.441406 166.020996 38814.179688 167.041306 53235.558594 168.025299 82141.132812 170.020905 120872.289062 173.025696 22399.009766 185.032196 48729.261719 185.051895 217438.296875 191.024902 40477.539062 211.031296 29874.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013935121 PEPMASS=390.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ostarine; Enobosarm_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1 INCHIAUX=JNGVJMBLXIUVRD-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935121 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935121 SCANS=1340 57.0331 57385.5 65.0382 83546.8125 75.043602 30262.650391 77.038101 16852.669922 88.0177 27900.650391 92.049004 53929.941406 95.048698 26152.210938 100.0177 23472.460938 102.033401 18114.710938 103.053802 48515.539062 111.043602 18238.589844 118.052101 22883.589844 120.043999 584987.125 121.064301 15805.44043 130.039597 32803.058594 130.064697 89281.320312 132.044006 39595.128906 138.014603 15361.469727 140.030304 22889.150391 147.667297 19394.169922 147.678101 22258.660156 147.686203 32581.539062 147.691803 20014.869141 147.699005 22760.089844 148.030396 20470.890625 150.014603 15949.019531 155.059998 27608.929688 156.067703 16180.75 158.059692 69313.007812 160.075302 50788.191406 165.025604 79049.09375 165.045303 46746.128906 166.020798 20222.349609 167.041199 26358.060547 168.025208 37697.421875 170.020905 59249.429688 176.070297 64514.109375 185.031906 104434.070312 185.051804 252009.296875 187.047501 176491.515625 191.024796 77158.796875 197.031799 36951.671875 203.042297 18778.830078 205.0569 20833.539062 211.031097 75944.28125 213.026794 49699.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013935122 PEPMASS=405.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydrocortisone 21-acetate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935122 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935122 SCANS=1341 43.0177 28692.519531 52.9175 16021.110352 52.919201 25140.029297 61.028099 12220.860352 95.085297 7062.399902 97.0644 95771.476562 99.0438 21770.759766 101.023003 129196.03125 109.0644 32375.939453 119.085197 90818.0625 121.0644 239151.328125 123.080101 46283.191406 131.085297 11643.200195 135.0802 60092.679688 143.0849 11535.360352 145.100906 24570.339844 147.080093 48484.75 147.116394 23981.279297 149.095795 33663.21875 157.100998 23520.449219 159.080307 23808.449219 159.116501 27351.289062 161.095901 30357.769531 163.111496 51397.640625 169.100906 27187.089844 171.116592 16948.189453 173.095795 52381.238281 175.111404 22552.699219 181.100296 6909.410156 183.116501 30674.279297 185.095596 16763.519531 185.132202 28002.939453 187.111404 94813.84375 189.126907 20232.529297 195.116302 11219.19043 199.111404 23696.939453 201.127106 54684.699219 209.132095 25405.519531 211.111603 16155.69043 211.147598 6891.790039 213.126999 55681.160156 215.1427 14604.610352 219.137604 6505.740234 223.147705 36049.289062 225.126907 40475.121094 227.1427 40705.449219 229.158005 30432.140625 231.137802 27725.570312 239.1427 98756.671875 241.158401 260803.9375 245.153702 11804.55957 249.163498 40404.789062 251.142593 65447.859375 251.174194 9648.480469 253.158295 13566.980469 263.143311 22034.240234 263.178802 23655.029297 265.158386 29124.830078 267.140594 13507.799805 267.174103 196193.171875 269.156097 9999.349609 269.189789 71588.828125 273.159912 16812.480469 281.15329 79606.742188 281.189911 125236.8125 285.184509 32842.011719 287.200195 33802.691406 291.174011 209715.3125 297.184814 32564.839844 299.16449 10049.44043 299.200409 105473.15625 309.184814 943843.375 310.18811 33323.890625 327.19519 886065.0625 328.198608 30931.970703 345.205811 147581.03125 369.205688 145636.515625 387.2164 101372.476562 405.226593 2214853.25 406.230408 90067.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013935123 PEPMASS=405.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydrocortisone 21-acetate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935123 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935123 SCANS=1342 43.0177 200619.296875 61.028198 37762.519531 83.048897 37926.339844 93.069603 36131.28125 95.085297 37237.171875 97.064499 276001.09375 99.0438 66246.953125 101.023102 203438.15625 105.069702 41981.050781 107.085297 43619.609375 109.064598 134569.5 119.085297 235741.671875 121.064499 591157.5625 123.0802 145315.1875 131.085297 61463.488281 133.100998 54764.828125 135.0802 142916.203125 143.085403 79576.023438 145.100998 110998.09375 147.080307 100888.09375 147.116699 71177.679688 149.095901 58573.839844 155.085403 38919.320312 157.100998 92226.179688 159.080307 64080.808594 159.116699 98367.078125 161.095901 89218.351562 163.111603 144993.046875 169.100998 101377.828125 171.080307 36451.101562 171.116592 77433.25 173.095901 115967.65625 175.111603 77485.390625 181.100998 35593.050781 183.116699 88890.40625 185.095901 65531.089844 185.132401 84231.296875 187.111603 185435.453125 189.127197 49620.589844 195.116806 47283.789062 199.111694 57438.800781 201.127304 74652.328125 207.116699 36039.691406 209.132294 72401.367188 211.111694 43702.148438 213.127304 86865.976562 223.147995 76274.070312 225.127304 90740.09375 227.143005 67009.070312 239.143005 160535.984375 241.1586 345614.4375 249.163803 62943.089844 251.143097 74721.78125 267.174408 171613.15625 269.189911 65106.039062 281.153687 44294.371094 281.190094 107314.578125 291.174408 124560.75 299.194214 36105.308594 309.185089 319598.4375 327.195587 271857.90625 345.205688 52591.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013935124 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydrocortisone 21-acetate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935124 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935124 SCANS=1343 43.017601 394073.75 61.028099 35188.191406 67.053902 22221.890625 69.069504 23763.669922 79.053902 40047.171875 81.069504 70225.40625 83.048798 74387.429688 91.053902 54725.710938 93.069504 105093.796875 95.085197 69548.742188 97.0644 376319.40625 99.043701 63871.960938 101.023003 79716.210938 105.069504 130287.992188 107.048798 23865.970703 107.085197 98516.96875 109.064499 204190.828125 109.1008 22211.869141 117.069504 47681.53125 119.085197 295277.125 121.0644 688806.1875 121.100899 40745.699219 123.080101 208099.59375 129.069595 52121.339844 131.085205 135952.640625 133.064499 41488.738281 133.1008 105263.703125 135.080093 145602.34375 137.095795 33507.71875 141.069595 47131.789062 143.085297 172268.46875 145.064606 29092.720703 145.100906 213821.46875 147.080093 117324.101562 147.116501 98314.84375 149.095795 54330.339844 151.075104 27761.660156 155.085205 80920.460938 157.100906 170368.703125 159.0802 89817.117188 159.116501 165181.65625 161.095795 92599.578125 163.111404 178466.296875 167.085297 38466.109375 169.100906 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydrocortisone 21-acetate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935125 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935125 SCANS=1344 43.017601 493108.96875 43.019798 20605.119141 55.017601 29181.0 55.053902 36609.101562 61.028099 23487.460938 67.053902 56853.941406 69.033203 26812.039062 69.069504 33790.609375 79.053902 106773.710938 81.069504 105704.65625 83.048798 97503.492188 91.053902 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171.116592 102595.960938 173.095795 78826.390625 173.132202 30680.369141 175.111496 47712.828125 179.085403 32980.351562 181.100906 77999.648438 182.108597 24177.560547 183.116592 114798.132812 185.095795 51613.140625 185.132294 78971.171875 187.111404 48962.121094 189.127106 22812.140625 193.100906 43616.558594 195.116699 64924.949219 197.095993 31772.769531 197.132294 58064.089844 199.111603 33036.640625 199.147903 36296.621094 207.116699 42800.46875 208.124298 22344.900391 209.132401 51631.78125 211.111496 41945.621094 211.147995 22523.460938 213.127197 50258.648438 221.132401 27178.539062 223.147995 34729.488281 225.127197 25579.630859 226.134995 25806.369141 239.143005 29742.199219 241.1586 49390.089844 253.1586 27426.310547 END IONS BEGIN IONS TITLE=CCMSLIB00013935126 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hydrocortisone 21-acetate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935126 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935126 SCANS=1345 43.017601 547338.6875 55.017601 45254.738281 55.054001 58575.570312 67.053902 90270.101562 69.033203 26929.029297 69.069603 35634.839844 77.0383 46250.71875 79.053902 193954.71875 81.069603 136195.90625 83.048897 99564.5625 91.054001 369734.1875 93.069603 207807.40625 95.048897 98339.5 95.085197 85450.9375 97.064499 315752.90625 103.054001 33667.050781 105.069603 389815.78125 107.048897 49359.691406 107.085297 100368.421875 109.064598 175326.9375 115.054001 64422.71875 117.069702 174000.65625 119.085297 301708.40625 121.064598 530537.875 123.0802 141356.625 128.061905 121947.757812 129.069702 168967.515625 130.077393 47820.871094 131.085297 207811.953125 133.064606 37482.511719 133.100998 67119.992188 135.080307 54742.808594 141.069702 112646.710938 142.077499 112439.132812 143.085403 209601.984375 144.093002 34502.621094 145.064697 43796.398438 145.100998 176714.546875 147.080307 63994.960938 147.116699 42517.988281 153.069794 45631.121094 154.077606 59815.601562 155.085403 134136.71875 156.093094 41097.011719 157.101105 131880.15625 159.080307 56136.800781 159.116699 66745.84375 161.0961 30254.949219 163.111694 70867.679688 165.069794 58249.328125 166.077499 32617.75 167.085403 72545.476562 168.093201 48266.929688 169.101105 108001.679688 171.080399 32051.220703 171.116699 60046.441406 173.095993 34474.640625 179.085495 52152.230469 180.093094 30187.240234 181.101105 67014.117188 182.108902 27118.119141 183.116806 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55.017601 56811.96875 55.053902 73985.6875 65.0383 28032.240234 67.053902 115029.453125 69.069603 32922.710938 77.0383 95723.453125 79.053902 258135.015625 81.069504 128316.710938 83.048798 91306.15625 91.053902 574410.6875 93.069603 180483.71875 95.048798 172898.15625 95.085197 61527.519531 97.064499 234211.4375 103.053902 66760.15625 105.044403 41224.480469 105.069603 422597.5 107.048897 55274.480469 107.085197 62747.671875 109.064499 121701.78125 115.053902 127851.53125 116.061798 39781.449219 117.069603 190258.609375 119.085297 215033.703125 121.064499 373865.40625 123.080101 81366.867188 128.061798 222133.90625 129.069595 212073.46875 130.077393 68070.828125 131.085297 155624.640625 133.064499 30365.75 133.100906 33609.140625 141.069595 154977.953125 142.077393 143928.0625 143.085297 148216.046875 144.092896 29028.490234 145.064606 51193.609375 145.100906 91987.179688 147.0802 37181.441406 148.087997 32183.5 153.069702 94057.9375 154.077499 72723.757812 155.085297 121783.796875 156.093094 41656.058594 157.100906 68353.546875 159.080307 33431.179688 165.069702 93661.1875 166.077393 39544.449219 167.085297 80933.929688 168.093094 45162.25 169.100906 68453.328125 178.077606 37704.390625 179.085403 64505.609375 181.100998 47261.71875 183.116699 32991.328125 193.101105 44851.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013935128 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Hydrocortisone 21-acetate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935128 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935128 SCANS=1347 55.017601 27939.539062 55.054001 35478.359375 65.0383 29633.029297 67.053902 71936.132812 69.069603 25955.5 77.0383 113412.15625 79.053902 176149.8125 81.069504 100455.960938 83.048798 84900.28125 91.053902 402408.4375 93.069603 145702.34375 95.048798 118943.429688 95.085197 66332.21875 97.064499 301908.5625 99.0438 37034.871094 101.023003 32044.080078 103.053902 52794.53125 105.044403 27120.519531 105.069603 316892.65625 107.048798 46822.101562 107.085297 85925.117188 109.064499 164621.03125 115.054001 129959.257812 116.061798 30908.380859 117.069603 140711.828125 119.085297 271412.15625 121.064499 550747.75 121.100899 28780.109375 123.080101 150412.328125 128.061798 181793.84375 129.069595 170514.84375 130.077393 39944.648438 131.085205 161482.484375 133.064499 42305.058594 133.100906 71425.671875 135.0802 85554.46875 141.069595 146467.3125 142.077393 87467.890625 143.085297 180343.265625 145.064606 52226.621094 145.100906 172082.53125 147.0802 86507.71875 147.116592 61774.0 147.671707 29032.150391 147.683502 45834.539062 147.696396 25676.080078 149.095795 30411.75 152.061798 29907.890625 153.069595 74081.257812 154.077393 49914.070312 155.085297 120777.648438 156.093002 27930.189453 157.100906 137779.328125 159.080307 66189.476562 159.116592 101464.710938 161.095901 55415.53125 163.111496 108635.296875 165.069702 81963.96875 166.077301 31007.460938 167.085297 74164.429688 168.093002 33668.621094 169.100998 130175.773438 171.080307 36515.140625 171.116592 82957.171875 173.095901 71816.328125 175.111496 45225.648438 178.077499 37984.480469 179.085297 52234.058594 181.100998 69044.34375 183.116592 98338.890625 185.095901 48903.359375 185.132294 62609.140625 187.111496 64158.53125 189.127304 25526.689453 193.100998 47141.140625 195.116699 54643.671875 197.095901 29194.130859 197.132294 49098.410156 199.111694 33312.449219 199.147995 29695.109375 207.116592 40988.058594 209.132401 55156.179688 211.111603 43590.28125 213.127304 57381.910156 221.132401 28125.279297 223.147995 47019.589844 225.127304 44916.050781 227.142807 28896.130859 239.143005 65418.679688 241.1586 130402.960938 249.163803 25070.390625 251.143097 32682.460938 253.158707 31410.960938 267.174408 51189.320312 281.190094 27371.419922 291.174591 31884.580078 309.185089 52942.949219 327.195709 44196.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013935129 PEPMASS=327.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=1alpha-Methylandrosterone; alpha-Methyl-5alpha-androstan-3alpha-ol-17-one_CE15 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)C[C@H](C)[C@]12C INCHI=InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-17,21H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,19-,20-/m0/s1 INCHIAUX=UBSQZFBBZMBPFF-XHSSWRBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935129 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935129 SCANS=1348 45.033298 1076.699951 52.917099 5221.930176 52.917999 10160.889648 52.918999 8982.389648 52.9198 4339.560059 71.060097 636.820007 89.059303 14679.759766 95.0849 533.75 98.9776 454.619995 98.983704 390944.0625 109.100197 378.670013 116.9944 13524.040039 133.085495 14909.030273 154.662399 376.720001 154.676102 411.589996 174.974503 563.710022 174.991806 264462.90625 175.994995 1029.630005 177.111496 1587.920044 195.995605 4622.649902 238.006897 1736.589966 251.0 50786.558594 271.226501 2156.72998 327.078796 1906.589966 327.179413 10542.519531 327.229797 309863.0625 327.265289 6778.0 328.232788 8085.569824 END IONS BEGIN IONS TITLE=CCMSLIB00013935130 PEPMASS=327.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=1alpha-Methylandrosterone; alpha-Methyl-5alpha-androstan-3alpha-ol-17-one_CE30 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)C[C@H](C)[C@]12C INCHI=InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-17,21H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,19-,20-/m0/s1 INCHIAUX=UBSQZFBBZMBPFF-XHSSWRBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935130 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935130 SCANS=1349 45.033199 9369.44043 52.917301 1838.640015 52.917999 763.23999 52.918598 1285.290039 52.919701 2151.330078 57.069599 3408.459961 67.054001 1425.530029 69.069603 1898.449951 81.069603 2049.469971 83.085297 1394.609985 89.059303 14567.25 95.085098 7798.149902 97.1007 938.090027 98.983704 771928.75 109.1007 3528.72998 133.085297 1212.069946 154.662292 1290.949951 174.991806 23932.980469 195.995605 18438.449219 327.234894 14103.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013935131 PEPMASS=327.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=1alpha-Methylandrosterone; alpha-Methyl-5alpha-androstan-3alpha-ol-17-one_CE45 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)C[C@H](C)[C@]12C INCHI=InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-17,21H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,19-,20-/m0/s1 INCHIAUX=UBSQZFBBZMBPFF-XHSSWRBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935131 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935131 SCANS=1350 41.0383 545.309998 43.017601 973.309998 45.033199 13664.070312 52.9174 11805.200195 52.918701 9676.280273 52.919601 7106.72998 55.054001 677.51001 57.033199 1050.329956 57.069599 7685.009766 67.053902 2383.169922 69.069504 3357.26001 71.048798 462.709991 71.085197 899.900024 72.043999 392.880005 81.069504 4292.470215 83.0849 578.320007 89.059303 4805.160156 95.048798 669.640015 95.085098 7004.52002 98.983704 785043.75 98.9916 492.839996 109.1007 1701.01001 116.994698 622.130005 152.061493 666.460022 153.069397 635.039978 154.662094 625.380005 154.677002 1087.910034 165.054596 405.700012 195.995697 13682.450195 233.036102 440.450012 END IONS BEGIN IONS TITLE=CCMSLIB00013935132 PEPMASS=327.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=1alpha-Methylandrosterone; alpha-Methyl-5alpha-androstan-3alpha-ol-17-one_CE60 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)C[C@H](C)[C@]12C INCHI=InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-17,21H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,19-,20-/m0/s1 INCHIAUX=UBSQZFBBZMBPFF-XHSSWRBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935132 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935132 SCANS=1351 41.038399 2308.75 43.017601 3106.780029 45.033199 16054.719727 52.917099 6893.209961 52.918098 9223.849609 52.919201 10601.519531 52.920101 2399.23999 55.054001 3914.659912 57.033401 397.799988 57.069599 6456.509766 67.053902 5610.240234 69.069603 1592.969971 81.069603 2402.719971 91.053802 3569.560059 95.048798 2156.959961 95.085197 2947.5 98.983704 763640.3125 98.9916 468.109985 109.101501 436.950012 152.061707 989.460022 154.660797 826.77002 154.677094 650.130005 165.054504 594.700012 168.000504 3572.719971 195.995102 1764.900024 END IONS BEGIN IONS TITLE=CCMSLIB00013935133 PEPMASS=327.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=1alpha-Methylandrosterone; alpha-Methyl-5alpha-androstan-3alpha-ol-17-one_CE90 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)C[C@H](C)[C@]12C INCHI=InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-17,21H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,19-,20-/m0/s1 INCHIAUX=UBSQZFBBZMBPFF-XHSSWRBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935133 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935133 SCANS=1352 41.0383 7204.299805 43.017601 2552.5 45.033199 13139.400391 48.983799 557.200012 52.9175 13034.570312 52.918301 5529.740234 52.918999 852.799988 52.919701 7793.689941 52.920399 963.369995 55.053902 5590.560059 67.053902 4476.419922 79.053902 799.859985 80.973198 1671.709961 91.053802 6966.75 95.048798 2519.959961 98.983704 676853.5625 98.9916 509.429993 140.9897 2977.399902 152.0616 1098.219971 154.663193 1354.77002 154.6772 1369.119995 END IONS BEGIN IONS TITLE=CCMSLIB00013935134 PEPMASS=327.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1alpha-Methylandrosterone; alpha-Methyl-5alpha-androstan-3alpha-ol-17-one_CE25,38,59" [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)C[C@H](C)[C@]12C INCHI=InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-17,21H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,19-,20-/m0/s1 INCHIAUX=UBSQZFBBZMBPFF-XHSSWRBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935134 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935134 SCANS=1353 52.917599 2002.170044 52.9189 2599.899902 52.920101 462.76001 55.054001 1062.880005 57.069698 1108.119995 62.9627 1764.160034 67.053902 2530.850098 80.973297 6299.129883 81.069504 1565.119995 91.053902 2958.889893 95.048798 2009.76001 95.085197 845.679993 98.983704 656148.25 147.662094 7042.089844 147.6698 15171.980469 147.677704 16674.019531 147.683807 16933.089844 147.690598 26995.429688 147.698898 17633.480469 147.707199 14011.179688 147.713303 4038.030029 152.0616 655.960022 195.995697 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00013935135 PEPMASS=327.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=1alpha-Methylandrosterone; alpha-Methyl-5alpha-androstan-3alpha-ol-17-one_CE75 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)C[C@H](C)[C@]12C INCHI=InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-17,21H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,19-,20-/m0/s1 INCHIAUX=UBSQZFBBZMBPFF-XHSSWRBBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935135 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935135 SCANS=1354 52.917702 20176.220703 55.054001 17311.990234 67.054001 15327.75 81.069099 11156.080078 88.315697 9899.049805 95.048599 17178.359375 98.983704 631570.3125 152.061798 12960.959961 231.878906 9583.790039 296.377502 10674.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935136 PEPMASS=256.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ganciclovir_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935136 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935136 SCANS=1355 52.917099 8316.19043 52.9193 6366.919922 152.056595 936231.375 182.026794 20280.980469 196.999298 17245.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013935137 PEPMASS=256.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ganciclovir_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935137 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935137 SCANS=1356 135.029999 30161.009766 152.056595 809539.25 153.040604 46405.398438 182.026794 15034.240234 196.999802 12098.889648 END IONS BEGIN IONS TITLE=CCMSLIB00013935138 PEPMASS=256.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ganciclovir_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935138 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935138 SCANS=1357 110.034698 47453.289062 128.045303 21490.039062 135.029999 100403.46875 152.056595 504030.3125 153.040604 167459.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935139 PEPMASS=256.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ganciclovir_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935139 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935139 SCANS=1358 52.919701 9589.709961 109.050903 13572.230469 110.034599 85043.03125 128.045303 34285.941406 135.029999 143325.5 152.056595 199391.625 153.040604 258457.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013935140 PEPMASS=256.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ganciclovir_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935140 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935140 SCANS=1359 43.0289 13505.280273 45.033401 12873.80957 52.918499 19088.189453 55.0289 22878.130859 57.033298 5375.890137 80.024101 11287.44043 82.039703 10754.179688 107.035004 13459.040039 109.050903 9984.94043 110.034698 107954.46875 128.045395 44048.738281 134.046005 9898.209961 135.030106 144462.234375 152.056702 59020.78125 153.040604 241257.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013935141 PEPMASS=256.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ganciclovir_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935141 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935141 SCANS=1360 43.0289 27136.990234 45.033298 10411.75 52.9184 9809.860352 52.919102 7267.779785 55.028801 40377.460938 65.013397 4152.049805 80.024101 25032.849609 82.039597 20891.679688 93.008202 6406.77002 107.035004 19904.369141 109.051498 10233.540039 110.034698 72532.96875 128.045303 30038.009766 134.045807 3219.840088 135.029999 81550.171875 152.056702 7807.609863 153.040604 146352.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013935142 PEPMASS=256.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ganciclovir_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1 INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935142 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935142 SCANS=1361 45.033298 4276.859863 52.917301 4208.27002 52.918201 7421.700195 52.919601 5585.189941 55.0289 23730.75 57.033401 2510.709961 80.024002 6474.709961 82.039902 7531.939941 107.035004 4769.049805 109.051498 3074.320068 110.034698 48469.898438 128.045303 24717.119141 135.029999 43082.148438 147.6707 6012.680176 147.680603 5716.290039 147.701508 5717.299805 152.056595 75414.929688 153.040604 150925.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013935143 PEPMASS=254.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penciclovir_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935143 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935143 SCANS=1362 52.916901 2056.969971 52.917599 7166.25 52.9184 7165.160156 52.9193 5628.819824 52.9198 3155.570068 57.069801 2879.23999 67.0541 7774.0 85.064598 13791.379883 103.075302 2161.340088 152.056595 598027.875 152.070801 485.839996 154.678299 459.350006 195.996002 22112.970703 254.124893 173540.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013935144 PEPMASS=254.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penciclovir_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935144 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935144 SCANS=1363 41.038399 6989.430176 43.017601 20477.650391 43.0289 6714.419922 52.916901 607.309998 52.9174 6021.930176 52.917999 1131.859985 52.918999 12932.980469 52.9198 2698.899902 55.0289 6321.529785 55.054001 10881.679688 57.069599 3247.540039 65.0383 2710.090088 67.054001 19579.539062 80.024101 3613.97998 82.039703 4936.620117 93.008202 696.119995 107.034897 6627.589844 109.050697 9178.660156 110.034698 87740.242188 128.045303 34032.039062 134.046005 7769.310059 135.029999 113862.078125 136.014206 1563.680054 140.990097 1099.199951 152.056595 61530.351562 153.040604 206323.765625 154.025406 544.549988 END IONS BEGIN IONS TITLE=CCMSLIB00013935145 PEPMASS=254.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penciclovir_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935145 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935145 SCANS=1364 43.017601 59676.710938 47.101101 8391.419922 52.9198 11993.370117 55.054199 13717.860352 57.069599 67311.453125 57.271198 8752.25 67.050598 10515.55957 67.053902 160734.3125 85.064499 77543.46875 86.496101 8518.629883 110.197098 9363.679688 124.4683 8732.410156 128.045502 14521.400391 135.029999 65716.203125 152.056595 3287915.0 153.040604 101908.203125 195.995804 21939.490234 254.124405 40054.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013935146 PEPMASS=254.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penciclovir_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935146 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935146 SCANS=1365 41.038399 32146.949219 41.753799 8396.450195 43.017601 83446.71875 52.917999 25074.869141 54.6689 9020.419922 55.053902 36262.96875 57.0331 8832.339844 57.069599 87433.820312 67.053902 183342.828125 72.634399 9532.400391 75.032997 9546.400391 82.872002 8785.139648 85.064499 24329.769531 93.759102 7826.129883 96.114403 8999.030273 109.051003 28056.449219 110.034698 122259.65625 128.045197 70463.046875 135.029999 265014.9375 135.041702 13992.769531 152.056595 2216269.75 153.040604 441890.875 154.971497 11356.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013935147 PEPMASS=254.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penciclovir_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935147 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935147 SCANS=1366 41.038399 29084.580078 43.017601 90264.617188 43.028801 12198.219727 48.628601 9203.55957 51.0229 8622.94043 52.917599 17247.849609 52.919899 9731.139648 55.028702 11194.709961 55.054001 57362.859375 56.617699 9687.330078 56.724899 9699.120117 57.033298 15764.80957 57.069599 52907.980469 57.2108 8796.509766 65.038597 9676.129883 67.053902 121058.53125 109.050598 55273.988281 110.034599 259084.171875 118.087097 10101.009766 128.045197 129370.3125 134.046295 30071.740234 135.029999 453660.1875 150.511398 9360.860352 152.056595 845999.875 153.040604 835780.625 154.024704 17609.310547 168.001297 14155.110352 END IONS BEGIN IONS TITLE=CCMSLIB00013935148 PEPMASS=254.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penciclovir_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935148 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935148 SCANS=1367 41.038399 31053.679688 43.017601 76959.976562 43.028801 90006.226562 52.145199 9824.339844 52.9179 22831.080078 55.028801 105678.703125 55.054001 49549.980469 55.8251 9434.120117 57.069599 11572.339844 59.116199 8574.839844 65.0383 12840.55957 65.519501 8983.280273 67.053902 46723.519531 80.024002 61169.0 82.039597 62277.109375 83.023804 14986.679688 93.008102 31299.919922 107.035004 69819.640625 109.050598 29986.539062 110.034698 289277.25 128.045303 115974.476562 134.046097 27315.910156 135.029999 346221.59375 136.014999 10745.849609 140.990494 10457.349609 152.056396 60859.660156 153.040604 604774.0625 203.511902 10570.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013935149 PEPMASS=254.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Penciclovir_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935149 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935149 SCANS=1368 55.028801 77598.203125 55.053902 27905.169922 57.069698 17167.949219 65.013298 24220.279297 67.053902 58276.140625 80.023903 39844.910156 82.039703 32250.539062 93.007797 22233.009766 107.035004 26367.509766 109.050697 17897.400391 110.034698 160842.515625 128.045303 95501.492188 134.045898 20692.949219 135.029999 153634.1875 147.664307 16178.070312 147.6745 21159.080078 147.695602 26114.279297 147.705505 22187.839844 152.056595 359033.625 153.040604 496091.5625 177.654907 9694.94043 186.553299 11098.820312 228.375107 10412.280273 230.426605 9560.280273 END IONS BEGIN IONS TITLE=CCMSLIB00013935150 PEPMASS=172.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Moroxydine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)NC(=N)N1CCOCC1 INCHI=InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) INCHIAUX=KJHOZAZQWVKILO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935150 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935150 SCANS=1369 52.9165 709.289978 52.9175 6176.080078 52.918201 2725.870117 52.9189 6175.200195 52.919701 4283.529785 60.055401 750762.5625 60.0606 547.419983 69.044701 5022.169922 85.045502 1298.150024 85.050598 239261.5 86.0597 823.960022 88.069801 1882.72998 88.0755 145200.234375 113.070801 230737.09375 130.097397 163200.984375 155.092697 110335.296875 172.119293 1819279.125 172.1353 1919.300049 END IONS BEGIN IONS TITLE=CCMSLIB00013935151 PEPMASS=172.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Moroxydine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)NC(=N)N1CCOCC1 INCHI=InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) INCHIAUX=KJHOZAZQWVKILO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935151 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935151 SCANS=1370 42.033798 3621.709961 43.0289 57357.960938 52.917301 1730.069946 52.9184 1602.099976 60.055401 824356.4375 60.058899 1537.670044 68.024101 13947.820312 69.040497 1121.380005 69.044502 93770.96875 70.039803 2344.429932 70.064903 10854.769531 85.045601 1823.829956 85.050697 365924.15625 86.059898 20326.419922 88.070099 1264.540039 88.0755 254869.328125 113.062202 1174.650024 113.070801 604927.0 130.097397 230404.34375 155.092697 132517.078125 172.119293 247971.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013935152 PEPMASS=172.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Moroxydine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)NC(=N)N1CCOCC1 INCHI=InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) INCHIAUX=KJHOZAZQWVKILO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935152 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935152 SCANS=1371 41.038399 762.640015 42.021099 1641.550049 42.0336 123214.679688 43.0289 328687.84375 43.031101 1321.400024 44.049301 24268.25 45.033298 5637.399902 52.919498 748.659973 58.064999 726.809998 60.052299 716.919983 60.055401 61754.390625 68.0205 600.51001 68.024101 140441.265625 69.041 962.890015 69.044502 184010.453125 70.061203 864.630005 70.064903 32083.740234 85.050598 39450.199219 86.059799 4562.75 88.0755 51016.730469 113.070702 43904.601562 130.097595 2175.97998 147.668793 19967.740234 147.677902 15208.419922 147.697403 22010.599609 147.706497 15087.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013935153 PEPMASS=172.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Moroxydine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)NC(=N)N1CCOCC1 INCHI=InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) INCHIAUX=KJHOZAZQWVKILO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935153 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935153 SCANS=1372 42.033699 30449.380859 43.0289 133239.484375 44.049301 9716.049805 52.9174 5420.040039 52.9189 12852.759766 60.055401 477147.46875 68.024101 57210.328125 69.044502 335376.40625 70.039803 5988.410156 70.064903 53270.101562 85.050598 285615.40625 86.059799 37089.890625 88.0755 309662.09375 113.070702 523295.21875 130.097397 105747.5 155.092697 52660.238281 172.119293 12103.280273 END IONS BEGIN IONS TITLE=CCMSLIB00013935154 PEPMASS=172.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Moroxydine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)NC(=N)N1CCOCC1 INCHI=InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) INCHIAUX=KJHOZAZQWVKILO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935154 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935154 SCANS=1373 41.038502 567.75 42.032001 764.02002 42.0336 94326.546875 42.035801 525.52002 43.0289 218221.25 43.0308 680.169983 44.049301 23763.119141 45.033298 7475.759766 52.917 1263.290039 52.918701 16345.490234 58.064999 5086.359863 60.052399 1166.930054 60.055401 240908.796875 68.020599 1130.640015 68.024101 117247.15625 68.0494 1775.97998 69.044502 472264.9375 70.039803 2711.540039 70.060997 1009.049988 70.064903 88403.890625 72.044197 1217.26001 85.0457 1982.430054 85.050598 159306.375 85.057503 697.22998 86.059799 23331.320312 88.069901 2150.47998 88.075401 207586.40625 88.081703 529.799988 113.070702 226174.59375 130.097305 23024.179688 155.092606 8094.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013935155 PEPMASS=172.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Moroxydine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)NC(=N)N1CCOCC1 INCHI=InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) INCHIAUX=KJHOZAZQWVKILO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935155 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935155 SCANS=1374 42.0336 163580.609375 43.0289 291513.34375 44.049301 34745.761719 45.033298 10471.629883 52.917801 10938.879883 52.919201 8967.259766 60.055401 107494.101562 68.024101 163507.359375 69.044502 380364.90625 70.064903 75600.671875 85.050598 66521.328125 86.059799 9180.959961 88.075401 85507.1875 113.070702 61450.878906 END IONS BEGIN IONS TITLE=CCMSLIB00013935156 PEPMASS=172.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Moroxydine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)NC(=N)N1CCOCC1 INCHI=InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) INCHIAUX=KJHOZAZQWVKILO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935156 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935156 SCANS=1375 41.038502 1261.880005 42.0336 193930.40625 42.0359 1331.119995 43.0289 342358.09375 43.030998 1498.26001 44.049301 35185.46875 45.033298 12902.179688 52.918499 17925.900391 52.919899 799.75 58.064899 2748.76001 60.052502 521.75 60.055401 44522.578125 67.028801 929.659973 68.020401 1145.650024 68.024101 184705.546875 68.049301 1644.060059 69.040802 596.070007 69.044502 223323.921875 70.061302 585.809998 70.064903 43632.460938 85.050598 24146.199219 86.059898 1943.0 88.0755 26195.400391 113.070702 10175.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013935157 PEPMASS=158.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Favipiravir_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=NC(F)=CN=C1O INCHI=InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) INCHIAUX=ZCGNOVWYSGBHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935157 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935157 SCANS=1376 48.0242 8050.029785 52.917198 992.869995 52.917801 8019.850098 52.9189 7404.97998 52.9198 1124.150024 55.0289 1527.849976 75.034897 1443.0 76.018898 2268.01001 131.024994 234721.6875 140.025208 2014.300049 141.009506 14260.360352 158.035995 209497.703125 158.0513 855.469971 158.154007 1004.580017 159.020004 1084657.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935158 PEPMASS=158.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Favipiravir_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=NC(F)=CN=C1O INCHI=InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) INCHIAUX=ZCGNOVWYSGBHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935158 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935158 SCANS=1377 48.0242 77566.390625 52.9188 1805.890015 55.028801 28770.390625 75.035202 8732.589844 76.018997 21294.199219 85.019402 7774.25 113.014397 20276.550781 131.024994 524247.875 141.009399 92584.632812 144.997498 1055.959961 158.036102 5537.339844 159.020004 279720.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935159 PEPMASS=158.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Favipiravir_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=NC(F)=CN=C1O INCHI=InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) INCHIAUX=ZCGNOVWYSGBHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935159 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935159 SCANS=1378 44.013 5746.709961 48.0242 17198.839844 55.0289 6173.140137 58.005699 1489.869995 58.008499 74268.476562 63.942001 766.710022 76.019096 1696.880005 85.019501 2714.310059 131.024994 4583.330078 147.665405 11541.759766 147.6707 819.5 147.675201 26033.509766 147.680206 820.400024 147.697205 22969.369141 147.701797 762.690002 147.705994 15229.19043 147.7117 2220.050049 END IONS BEGIN IONS TITLE=CCMSLIB00013935160 PEPMASS=158.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Favipiravir_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=NC(F)=CN=C1O INCHI=InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) INCHIAUX=ZCGNOVWYSGBHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935160 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935160 SCANS=1379 48.0242 148230.671875 52.917599 5338.279785 52.918301 8147.419922 52.919201 3700.23999 55.028801 55962.550781 58.008499 24511.529297 75.035202 5495.149902 76.018997 31496.210938 85.019402 23283.359375 113.014397 15178.120117 131.024994 258711.203125 141.009399 8587.540039 159.020004 36364.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013935161 PEPMASS=158.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Favipiravir_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=NC(F)=CN=C1O INCHI=InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) INCHIAUX=ZCGNOVWYSGBHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935161 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935161 SCANS=1380 48.0242 90484.03125 52.9184 16768.560547 52.919899 1212.51001 55.0289 33385.570312 56.013 822.369995 58.008598 67357.898438 76.019096 16188.639648 85.019402 20611.929688 113.014397 3841.550049 131.025101 53025.730469 159.019897 858.789978 END IONS BEGIN IONS TITLE=CCMSLIB00013935162 PEPMASS=158.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Favipiravir_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=NC(F)=CN=C1O INCHI=InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) INCHIAUX=ZCGNOVWYSGBHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935162 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935162 SCANS=1381 48.0242 29612.619141 52.917198 3521.51001 52.9189 15275.259766 55.0289 11459.240234 58.005798 2946.77002 58.008499 110850.960938 60.024101 983.140015 76.019203 3973.830078 85.019402 11193.160156 131.024902 5363.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013935163 PEPMASS=158.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Favipiravir_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=NC(F)=CN=C1O INCHI=InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) INCHIAUX=ZCGNOVWYSGBHAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935163 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935163 SCANS=1382 48.0243 6610.950195 52.917999 10310.230469 52.919201 7195.240234 55.0289 1319.050049 58.005798 2602.72998 58.008499 132835.578125 60.0243 1576.619995 85.019402 3509.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013935164 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935164 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935164 SCANS=1383 87.055199 69692.46875 94.065102 164639.6875 120.044403 662684.9375 122.096397 85739.890625 136.075699 492739.90625 137.070999 271830.78125 138.054993 108566.132812 139.075394 80878.96875 140.070602 98296.53125 162.054993 237993.84375 166.086304 5415645.5 167.070297 123393.460938 179.081604 317278.03125 180.065598 157597.375 208.096893 2385647.0 225.123505 983061.25 226.107498 267533.75 243.134094 140987.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013935165 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935165 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935165 SCANS=1384 93.033401 78669.84375 94.065002 768735.6875 109.075996 133721.234375 111.043999 125505.539062 120.044403 1863957.375 122.096397 143458.515625 136.075699 561629.875 137.070908 737303.5625 138.054901 376746.75 139.038895 94964.9375 139.075302 127173.148438 161.071106 77331.226562 162.054993 295771.15625 166.086304 4916057.5 167.070206 85943.476562 179.081604 142794.34375 180.065598 128790.828125 208.097 263897.1875 226.107605 97559.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935166 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935166 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935166 SCANS=1385 45.044498 35543.859375 60.044102 37884.851562 65.038399 53019.328125 67.054001 117663.75 68.049202 41054.738281 83.048897 37085.828125 92.049301 177843.46875 93.033302 277286.875 93.057098 186066.65625 94.064903 1590726.625 95.048897 132442.796875 109.075897 355352.65625 110.059898 159095.65625 111.0439 166640.953125 112.0392 32296.259766 119.060303 65299.21875 120.044296 2689454.75 122.096298 77378.84375 123.080299 41840.28125 133.076004 36890.808594 136.075699 204379.859375 137.046799 37390.710938 137.070908 782832.4375 138.054901 665108.75 138.091202 53637.660156 139.038895 61333.261719 139.075302 41741.578125 161.071106 56038.519531 162.054993 195202.3125 166.086395 2421536.25 179.081696 30997.460938 180.065704 41060.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013935167 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935167 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935167 SCANS=1386 65.0383 201416.046875 67.054001 229104.25 80.049202 95760.398438 82.064903 85915.421875 92.049301 441069.5625 93.033302 587504.3125 93.057098 346271.09375 94.064903 1893891.375 95.048897 243155.3125 109.075798 409830.84375 110.059898 375812.65625 111.0439 100969.296875 119.060303 99396.726562 120.044296 2623227.5 137.046997 99040.742188 137.070908 456606.0625 138.054901 677671.5625 162.054901 74684.289062 166.086304 739864.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935168 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935168 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935168 SCANS=1387 43.017601 92209.289062 65.0383 651310.5625 67.054001 398296.28125 68.049202 85563.898438 77.0383 151528.84375 80.049202 250531.3125 82.064903 228561.15625 92.049301 1023025.75 93.033302 929927.5 93.057098 607542.6875 94.064903 2073816.5 95.048897 533380.0 105.044601 94297.117188 109.075897 400704.28125 110.059898 685357.5 119.060303 156348.171875 120.044296 2489565.0 137.047104 182882.125 137.070908 227340.046875 138.054901 526086.6875 166.086304 167248.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013935169 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935169 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935169 SCANS=1388 43.0177 113417.5 65.038399 1060847.5 66.046204 61245.679688 67.041496 64219.378906 67.054001 358601.96875 68.049301 78963.796875 77.038399 206759.03125 80.049301 348567.09375 82.065002 279150.0 83.048897 40265.339844 92.049301 1150224.75 93.033401 643921.8125 93.057198 591232.75 94.065002 1210634.125 95.049004 671932.9375 105.044601 125530.210938 108.044296 47024.25 109.075897 201484.6875 110.059898 567364.25 119.060303 119325.109375 120.044296 1291367.25 137.047104 138579.859375 137.070999 56615.699219 138.054901 180940.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013935170 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oseltamivir_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 INCHI=InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 INCHIAUX=VSZGPKBBMSAYNT-RRFJBIMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935170 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935170 SCANS=1389 51.022701 65822.789062 65.0383 878018.375 66.046204 71762.679688 67.041397 97987.257812 67.054001 234327.59375 68.049202 58238.429688 77.0383 177612.21875 80.049202 303372.0 82.064903 174576.6875 92.049301 691069.3125 93.033302 455098.84375 93.057098 441944.125 94.064903 1256423.875 95.048897 486110.96875 105.044601 86505.90625 109.075897 257188.765625 110.059898 383309.1875 111.0439 60043.679688 119.060303 85341.976562 120.044296 1641630.75 137.047104 86350.242188 137.070908 264237.75 138.054901 376849.96875 162.054993 48313.140625 166.086395 531802.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935171 PEPMASS=152.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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111.0439 113268.359375 111.063004 2895.699951 134.059998 100740.789062 134.727905 3416.830078 135.116806 14497940.0 135.506897 4125.879883 136.120102 25283.550781 152.070694 3400242.0 152.143402 7459226.5 152.171906 1908.800049 153.146606 9055.44043 END IONS BEGIN IONS TITLE=CCMSLIB00013935172 PEPMASS=152.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Amantadine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935172 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935172 SCANS=1391 41.038799 13228.759766 43.017601 247507.015625 52.917702 3619.350098 52.9188 3855.25 52.919498 2186.72998 53.038799 2280.0 55.054298 17032.109375 65.034897 4659.649902 65.0383 199853.9375 67.054001 74490.851562 69.069702 10685.080078 77.038803 12201.879883 79.049103 3364.340088 79.054001 212569.34375 80.0494 2032.380005 81.069702 51631.550781 82.064796 106823.679688 91.054298 19490.130859 92.043198 5881.200195 92.049202 296093.625 93.026901 3352.26001 93.033203 282228.875 93.057198 8961.650391 93.069702 303444.1875 95.049202 8455.730469 105.070099 2415.52002 107.048897 4814.950195 107.085403 273648.78125 109.052101 22877.990234 110.059799 4342042.0 111.0439 438876.1875 111.051697 2767.790039 111.062798 6095.640137 121.039398 18781.550781 133.101593 5550.0 134.059998 74397.6875 134.728607 13025.200195 135.116806 18154556.0 135.507095 12728.019531 136.120102 29717.279297 152.070602 371452.96875 152.084793 2570.540039 152.143402 1362891.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935173 PEPMASS=152.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap 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111.0438 122599.148438 135.116699 1172374.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935174 PEPMASS=152.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Amantadine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935174 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935174 SCANS=1393 41.038601 23566.279297 43.0177 384644.96875 55.0541 108325.992188 65.0383 889309.5 67.041397 21328.240234 67.054001 376731.9375 69.069702 79530.90625 77.038498 39947.980469 79.054001 1186337.5 80.049202 22009.050781 81.069702 357411.09375 82.064903 182146.1875 91.0541 128309.6875 92.049301 489083.8125 93.033302 466973.78125 93.056999 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USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935175 SCANS=1394 43.0177 457927.0 55.054001 321883.53125 65.0383 1571151.875 67.054001 789506.8125 77.038399 178200.515625 79.054001 2513405.5 81.069603 905153.4375 91.054001 565541.9375 92.049202 322025.0 93.033302 256004.765625 93.069702 2955071.5 95.048897 497656.0625 107.085403 1767539.25 110.059799 487570.4375 111.0439 459009.40625 135.116699 6163399.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935176 PEPMASS=152.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Amantadine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935176 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935176 SCANS=1395 41.038399 156519.65625 43.0177 498958.90625 55.054001 478384.3125 65.0383 1672402.375 67.054001 912440.6875 69.069702 162520.765625 77.0383 496498.875 79.054001 2977265.0 81.069603 1112749.875 91.054001 1221186.25 92.049202 133126.734375 93.056999 107143.53125 93.069702 2457987.0 95.048897 1418685.25 105.044601 283409.21875 105.069702 216855.515625 107.085403 1129146.625 109.052002 143499.953125 111.0439 159970.4375 135.116699 1643095.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935177 PEPMASS=152.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Amantadine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935177 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935177 SCANS=1396 41.038399 261301.328125 43.0177 500944.21875 51.022701 192240.359375 53.038399 145709.78125 55.054001 440107.3125 65.0383 1309603.125 67.041397 68286.070312 67.054001 768867.9375 69.069603 85173.007812 77.0383 874526.3125 79.054001 2549231.0 80.049202 111950.539062 81.069603 848921.0625 91.054001 1521932.625 93.056999 102748.898438 93.069702 1244780.0 95.048897 2410264.75 105.044601 500575.75 105.069702 222795.125 107.085403 431859.125 109.052002 94701.289062 109.064598 72176.359375 135.116699 290638.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935178 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Memantine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" 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69.069603 65815.929688 74.014999 591.030029 75.022499 434.429993 77.034103 438.940002 77.0383 203668.125 78.042 434.119995 78.046204 15038.860352 79.054001 544512.5 80.061798 2864.310059 81.064796 915.640015 81.069603 357236.03125 81.075302 543.419983 83.080704 294.589996 83.085297 20097.050781 89.038498 2314.889893 91.048103 469.23999 91.054001 937603.4375 91.269203 372.190002 92.056503 289.779999 92.061897 23020.769531 93.063499 677.080017 93.069702 390729.875 93.075996 303.359985 94.041 334.529999 95.042801 1781.180054 95.048897 577972.875 95.055702 838.890015 95.085297 166983.8125 95.092201 1278.709961 97.100998 2437.23999 103.047798 294.820007 103.054001 18663.490234 105.033302 13943.709961 105.036301 512.869995 105.044601 121005.882812 105.0625 384.910004 105.069702 213786.640625 105.078003 289.309998 106.077904 1381.359985 107.048897 1075.280029 107.085403 889760.75 107.359299 282.73999 109.064598 128316.640625 109.072403 650.98999 109.100998 11360.669922 115.054199 440.959991 119.060303 29701.390625 119.085503 13159.030273 121.100998 138111.9375 123.080498 2322.320068 133.101105 1028.359985 135.116806 79187.640625 147.656799 322.799988 147.663101 5199.200195 147.668503 13571.519531 147.676605 19741.160156 147.696793 22546.5 147.705902 16220.379883 147.713593 5409.129883 154.676895 354.529999 163.148193 107716.523438 END IONS BEGIN IONS TITLE=CCMSLIB00013935179 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Memantine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CC3CC(C)(C1)CC(N)(C3)C2 INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935179 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935179 SCANS=1398 41.0369 688.450012 41.038502 18464.589844 43.0541 6663.140137 51.0228 5350.529785 52.9174 5615.189941 52.918499 8368.730469 52.919498 5774.75 53.038601 3331.5 55.054001 53210.910156 57.069698 14266.019531 65.038498 4931.049805 67.054001 136538.734375 67.058403 276.0 69.069603 99132.15625 69.0737 344.51001 71.085297 4381.419922 77.0383 78772.96875 78.0466 256.109985 79.049301 779.869995 79.054001 251143.65625 80.889603 374.769989 81.064903 1121.439941 81.069603 896955.1875 81.250702 427.279999 82.073196 954.090027 83.080299 461.01001 83.085297 66697.390625 85.100899 725.330017 91.048103 536.469971 91.0541 118964.179688 92.062202 1022.679993 93.0634 639.409973 93.069702 585437.9375 94.064903 11693.950195 95.042801 7537.939941 95.048897 244415.09375 95.056 503.089996 95.085297 329382.46875 97.094803 256.380005 97.100998 15957.030273 103.053902 346.660004 105.025803 456.440002 105.033302 209954.9375 105.044502 49941.339844 105.069801 68537.382812 105.077698 349.119995 106.811401 1893.829956 107.078003 579.099976 107.085403 2516204.5 107.360397 1535.410034 108.088699 3750.169922 109.064598 47540.441406 109.100998 21191.689453 110.059998 2241.840088 119.060303 9671.19043 119.085503 6874.080078 121.064598 661.419983 121.101097 525497.1875 123.080498 702.859985 133.101196 1287.02002 135.116806 304806.0625 135.126205 546.0 147.665604 293.700012 147.675095 411.390015 147.695908 460.720001 147.705704 455.600006 161.132599 3920.25 162.633804 950.01001 163.148193 2324350.0 163.665298 1073.719971 164.151794 5699.799805 180.174896 14355.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013935180 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Memantine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CC3CC(C)(C1)CC(N)(C3)C2 INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935180 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935180 SCANS=1399 41.038399 49354.460938 51.022701 36166.089844 55.054001 142410.03125 65.038399 24367.080078 67.054001 231341.0625 69.069603 147321.25 77.0383 127364.03125 79.054001 617227.9375 81.069603 800353.4375 83.085297 63314.648438 91.054001 539316.9375 93.069702 815985.9375 95.048897 369723.0 95.085297 398990.65625 105.033302 72373.179688 105.044502 78933.929688 105.069702 248022.125 107.085403 2429938.0 109.064598 179003.046875 109.100998 28664.230469 119.060303 39971.738281 121.101097 427918.6875 135.116806 237744.453125 163.148193 522497.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013935181 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Memantine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CC3CC(C)(C1)CC(N)(C3)C2 INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935181 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935181 SCANS=1400 41.038399 94900.257812 51.022701 80600.070312 53.038399 28196.449219 55.054001 226762.453125 65.038399 105107.421875 67.054001 329355.46875 69.069702 113226.421875 77.0383 194919.1875 79.054001 882702.875 81.069603 579749.75 83.085297 30435.929688 91.054001 1266218.625 92.061897 30599.419922 93.069702 697092.25 95.048897 546054.3125 95.085297 288974.625 105.044601 112252.820312 105.069702 410276.9375 107.085403 1374388.0 109.064598 264057.40625 119.060303 61031.871094 119.085403 28193.380859 121.101097 186212.078125 135.116806 112315.320312 163.148193 68365.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013935182 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Memantine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CC3CC(C)(C1)CC(N)(C3)C2 INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935182 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935182 SCANS=1401 41.038399 149941.453125 51.022701 148198.5625 53.038399 52711.261719 55.054001 266659.9375 65.038399 318745.875 67.054001 369691.96875 69.069702 59829.890625 77.0383 295225.15625 79.054001 894577.5 81.069603 361892.5625 91.054001 1784629.125 92.061798 52162.210938 93.069702 426508.125 95.048897 765696.75 95.085297 148389.390625 103.054001 31453.890625 105.044601 157797.828125 105.069702 396697.34375 107.085403 531561.5 109.064598 208034.015625 119.060204 47702.789062 119.085403 23912.369141 121.100998 52883.371094 135.116699 38296.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935183 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Memantine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CC3CC(C)(C1)CC(N)(C3)C2 INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935183 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935183 SCANS=1402 41.036999 18987.470703 41.038799 30165.869141 43.022701 9140.530273 44.446701 9318.379883 51.751801 9014.860352 52.918098 16722.160156 53.0387 9623.669922 55.054401 62350.980469 57.069801 11887.759766 65.038696 20021.439453 65.152802 9925.019531 67.054199 23658.589844 69.069702 195301.625 71.085197 24324.0 77.038803 40053.820312 79.054199 90561.617188 79.625504 9945.80957 81.069702 591215.4375 83.085297 107729.398438 91.054398 181271.453125 93.069702 1037441.375 95.049103 46978.390625 95.085403 497168.40625 103.0541 12336.75 105.033401 185635.5625 105.069901 117469.882812 107.085403 13424250.0 107.361198 9010.679688 108.088699 33237.851562 109.064796 61347.078125 109.101196 14278.889648 110.060303 11941.959961 119.060303 12361.139648 121.101097 1088600.875 135.116806 615238.9375 135.126007 8627.349609 162.632706 22519.199219 163.148193 37095332.0 163.666199 24533.519531 164.151596 123035.773438 180.174805 758227.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935184 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Memantine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CC3CC(C)(C1)CC(N)(C3)C2 INCHI=InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 INCHIAUX=BUGYDGFZZOZRHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935184 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935184 SCANS=1403 41.038799 32401.550781 50.395802 19366.800781 51.273899 15594.75 52.918098 32831.789062 55.054401 33315.890625 61.805599 19451.289062 69.070198 25813.529297 74.389999 16561.109375 77.038696 21082.189453 79.054497 30662.029297 81.069901 83140.382812 91.054604 81869.226562 93.07 149630.375 94.065102 21609.960938 95.049004 27347.330078 95.085403 55684.640625 105.033401 380298.96875 105.069901 29993.189453 107.085503 2185634.5 121.101097 144516.46875 135.116501 88780.59375 163.148102 58131268.0 164.151596 167689.859375 180.174698 11863709.0 181.177795 50928.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013935185 PEPMASS=325.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valacyclovir_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1 INCHIAUX=HDOVUKNUBWVHOX-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935185 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935185 SCANS=1404 52.917198 5030.540039 52.9179 5744.77002 52.918701 10919.410156 52.919701 5213.279785 52.9203 440.019989 72.076797 370.070007 72.080498 21668.529297 73.028297 849.219971 84.080498 12993.389648 87.0439 715.320007 144.102203 864.960022 146.117493 95170.5625 152.043594 366.359985 152.056702 665026.0 152.070694 955.090027 154.662506 996.780029 154.677505 609.630005 156.101807 36700.359375 162.112305 1403.280029 164.056702 3928.76001 174.052597 875.460022 174.112503 27651.820312 325.162689 21665.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013935186 PEPMASS=325.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valacyclovir_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1 INCHIAUX=HDOVUKNUBWVHOX-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935186 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935186 SCANS=1405 45.033401 885.440002 52.916401 459.350006 52.917198 1448.569946 52.9179 2428.389893 52.918598 2360.669922 52.9193 2256.959961 52.919899 686.059998 52.920399 863.51001 52.921501 321.880005 55.054001 2934.26001 72.080498 88303.882812 73.028198 8135.910156 84.080498 62967.109375 86.0961 1636.589966 87.043701 6196.350098 135.029999 882.859985 140.045395 1258.560059 144.1017 1192.099976 146.117493 83615.367188 152.043594 391.119995 152.056595 528132.125 153.040802 1873.780029 154.662598 629.340027 154.676102 621.75 156.087402 423.970001 156.101898 25427.050781 164.056702 9154.480469 174.112503 1787.640015 END IONS BEGIN IONS TITLE=CCMSLIB00013935187 PEPMASS=325.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valacyclovir_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1 INCHIAUX=HDOVUKNUBWVHOX-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935187 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935187 SCANS=1406 45.033298 7851.879883 52.917099 6093.149902 52.918098 8034.859863 52.919201 11797.69043 52.919899 2036.650024 52.920502 493.320007 55.054001 13773.19043 56.049198 1311.52002 67.053902 429.119995 72.076797 754.51001 72.080498 141108.734375 73.028099 20980.759766 75.0439 1042.329956 82.064903 415.450012 84.080498 76109.40625 84.086502 300.980011 86.0961 1301.050049 87.0438 6436.700195 110.034798 2226.840088 128.045395 1368.060059 135.029999 9266.259766 140.045395 3322.469971 146.117493 16187.820312 152.056595 424289.15625 152.070908 842.27002 153.040604 17358.589844 154.662994 717.75 154.6772 676.619995 156.102005 3313.159912 164.056595 7223.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935188 PEPMASS=325.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valacyclovir_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1 INCHIAUX=HDOVUKNUBWVHOX-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935188 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935188 SCANS=1407 42.033699 689.940002 45.033298 13565.349609 52.917 2110.0 52.917702 7507.600098 52.9188 7453.060059 52.919498 6808.779785 52.920101 659.359985 55.054001 29554.900391 56.049198 3346.280029 67.053902 779.76001 72.076797 784.340027 72.080498 141237.046875 73.028099 30298.439453 75.043999 576.289978 82.064796 888.590027 84.080498 49091.5 87.0438 2054.350098 109.050697 1752.27002 110.034698 13067.509766 122.034698 947.679993 128.045303 5956.419922 134.046005 904.73999 135.029999 35238.628906 140.045395 3395.719971 146.117493 1022.109985 147.667892 2374.52002 147.677597 2442.209961 147.695496 1411.410034 147.700897 1802.77002 147.708206 888.900024 152.043503 1168.98999 152.056595 271311.125 153.040604 62737.941406 154.662598 840.219971 154.677002 782.690002 164.056793 2892.800049 END IONS BEGIN IONS TITLE=CCMSLIB00013935189 PEPMASS=325.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valacyclovir_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1 INCHIAUX=HDOVUKNUBWVHOX-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935189 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935189 SCANS=1408 45.033298 21397.810547 52.917801 16249.160156 52.919399 11755.259766 55.054001 55372.28125 56.049198 4407.569824 57.057098 2205.129883 72.080498 123750.289062 73.028099 36871.328125 84.080498 26265.029297 109.050697 3262.199951 110.034698 34279.660156 128.045303 13544.049805 134.046097 2743.340088 135.029999 66528.578125 140.045502 2449.75 152.056595 141562.421875 153.040604 112803.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013935190 PEPMASS=325.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valacyclovir_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1 INCHIAUX=HDOVUKNUBWVHOX-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935190 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935190 SCANS=1409 45.033298 26773.919922 52.917198 3331.47998 52.918301 13253.839844 52.919201 8931.040039 55.054001 77167.289062 56.049198 6230.589844 57.057098 3479.949951 72.080498 91537.328125 73.028099 37793.269531 84.080498 9519.879883 107.035004 3055.679932 109.050697 3751.5 110.034698 45948.460938 128.045303 16387.369141 134.045898 3389.959961 135.029999 70043.25 152.056702 49957.398438 153.040604 118391.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013935191 PEPMASS=325.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Valacyclovir_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1 INCHIAUX=HDOVUKNUBWVHOX-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935191 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935191 SCANS=1410 52.9188 4502.669922 55.0289 3683.120117 55.054001 39546.980469 56.049301 4968.609863 57.057098 5420.259766 72.080498 79351.78125 73.028099 23404.109375 80.024101 2149.110107 84.080498 25367.75 110.034698 18445.109375 128.045303 7491.600098 135.029999 25936.509766 147.663498 2261.850098 147.669907 11197.570312 147.677902 12520.080078 147.695999 11979.429688 147.705002 14404.370117 147.712601 2758.209961 152.056702 142694.953125 153.040695 69582.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013935192 PEPMASS=285.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O INCHI=InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 INCHIAUX=NENPYTRHICXVCS-YNEHKIRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935192 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935192 SCANS=1411 60.0443 32754.289062 94.065002 195748.40625 111.0439 39214.609375 120.044296 192799.046875 136.075699 40640.238281 137.070908 171783.0 138.054901 1819314.875 139.038895 41354.769531 162.054993 73550.773438 179.081497 73761.757812 180.065506 855882.375 197.092102 742552.0625 198.076004 476853.0625 215.102707 222750.28125 268.154694 46629.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013935193 PEPMASS=285.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O INCHI=InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 INCHIAUX=NENPYTRHICXVCS-YNEHKIRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935193 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935193 SCANS=1412 60.044102 65673.507812 67.053902 34699.570312 83.048897 12007.330078 92.049103 12626.910156 93.033203 51241.050781 94.064796 712526.3125 95.048798 40440.199219 109.075798 38781.011719 110.059898 36577.089844 111.0438 99233.640625 119.060204 26100.650391 120.044197 553943.9375 121.028198 21190.900391 136.075607 64874.761719 137.070801 403696.875 138.054794 2099264.0 139.038803 62295.199219 151.086105 12506.200195 155.081406 27675.910156 156.065399 70512.492188 161.070801 15925.759766 162.054794 135505.890625 179.081406 29542.300781 180.065506 252168.109375 197.091995 58955.640625 198.076004 219461.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935194 PEPMASS=285.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O INCHI=InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 INCHIAUX=NENPYTRHICXVCS-YNEHKIRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935194 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935194 SCANS=1413 60.044201 63362.910156 67.054001 118577.617188 92.049301 58550.941406 93.033302 148905.078125 94.064903 1193939.625 95.048897 107982.070312 109.075798 90522.429688 110.059898 114305.242188 111.0439 73700.773438 120.044197 902076.6875 137.070801 358504.3125 138.054794 1380576.375 156.065506 50744.300781 162.054993 79699.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013935195 PEPMASS=285.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O INCHI=InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 INCHIAUX=NENPYTRHICXVCS-YNEHKIRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935195 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935195 SCANS=1414 43.0177 38621.371094 60.044201 51749.621094 65.038399 126687.9375 67.054001 195999.4375 68.049301 28323.210938 77.0383 59501.28125 80.049202 33067.769531 82.064903 44522.140625 83.048897 31644.099609 92.049301 166286.25 93.033302 265863.6875 93.057098 70260.148438 94.064903 1224252.75 95.048897 235337.328125 105.044601 41529.890625 109.075897 100457.476562 110.059898 206844.484375 111.0439 31346.480469 119.060204 41700.488281 120.044197 885337.4375 137.070801 161401.453125 138.054794 595480.3125 162.054901 21158.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013935196 PEPMASS=285.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O INCHI=InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 INCHIAUX=NENPYTRHICXVCS-YNEHKIRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935196 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935196 SCANS=1415 41.038399 18801.240234 43.0177 59482.441406 60.044201 35100.628906 65.038399 278659.6875 67.054001 251002.046875 68.049202 33436.601562 77.0383 120648.960938 80.049202 71633.726562 82.064903 77202.65625 83.048897 23610.449219 92.049301 296112.625 93.033302 276483.5 93.057098 138714.484375 94.064903 904197.8125 95.048897 398635.84375 105.044601 82504.882812 109.075897 70873.71875 110.059898 229514.8125 119.060204 44544.121094 120.044296 622758.25 137.070908 51374.261719 138.054901 187482.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013935197 PEPMASS=285.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oseltamivir acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O INCHI=InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 INCHIAUX=NENPYTRHICXVCS-YNEHKIRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935197 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935197 SCANS=1416 41.038399 25823.009766 43.0177 76988.023438 51.022701 24913.679688 60.044201 24084.810547 65.038399 438987.03125 67.041397 19052.019531 67.054001 229558.140625 68.049301 28884.699219 77.0383 146667.96875 80.049202 102147.8125 82.064903 90333.617188 92.049301 335204.8125 93.033302 183020.15625 93.057098 165972.296875 94.064903 488130.90625 95.048897 472777.4375 96.044197 16506.169922 105.044601 101737.070312 109.075798 39658.78125 110.059898 171122.40625 119.060204 32763.660156 120.044296 312444.8125 138.054794 41901.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013935198 PEPMASS=285.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oseltamivir acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O INCHI=InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 INCHIAUX=NENPYTRHICXVCS-YNEHKIRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935198 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935198 SCANS=1417 51.022701 60008.859375 60.044201 23010.880859 65.038399 310611.0625 67.041397 29977.289062 67.054001 144640.3125 68.049301 21650.390625 77.0383 91431.640625 80.049202 75596.71875 82.064903 43630.75 92.049202 181159.890625 93.033302 145344.015625 93.057098 99943.40625 94.064903 568580.1875 95.048897 296932.8125 105.044502 63300.578125 109.075897 45756.558594 110.059799 123849.796875 119.060204 22883.849609 120.044197 408282.5625 137.070801 71311.890625 138.054794 260972.09375 147.671005 20931.210938 147.679993 21466.380859 147.700699 28932.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013935199 PEPMASS=244.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Viramidine; Taribavirin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1 INCHIAUX=NHKZSTHOYNWEEZ-AFCXAGJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935199 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935199 SCANS=1418 52.917801 16855.039062 52.919899 4487.279785 95.035103 3224.75 112.0616 565219.4375 183.968704 5766.819824 244.1035 18811.310547 END IONS BEGIN IONS TITLE=CCMSLIB00013935201 PEPMASS=244.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Viramidine; Taribavirin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1 INCHIAUX=NHKZSTHOYNWEEZ-AFCXAGJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935201 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935201 SCANS=1420 52.917599 12614.469727 52.918999 8039.640137 52.9198 2183.610107 95.035004 77510.953125 112.0616 302539.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935202 PEPMASS=244.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Viramidine; Taribavirin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1 INCHIAUX=NHKZSTHOYNWEEZ-AFCXAGJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935202 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935202 SCANS=1421 52.9184 18781.109375 55.0177 2343.330078 57.033298 2009.900024 95.035004 142985.578125 112.0616 135076.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013935203 PEPMASS=244.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Viramidine; Taribavirin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1 INCHIAUX=NHKZSTHOYNWEEZ-AFCXAGJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935203 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935203 SCANS=1422 52.916901 4741.990234 52.917599 3663.22998 52.9189 15925.80957 57.033298 2611.530029 95.035004 178043.40625 112.061501 41191.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013935204 PEPMASS=244.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Viramidine; Taribavirin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1 INCHIAUX=NHKZSTHOYNWEEZ-AFCXAGJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935204 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935204 SCANS=1423 52.917099 2972.330078 52.9179 5048.609863 52.9188 11109.320312 52.919998 5327.149902 68.024101 5534.0 70.039597 3370.179932 95.035004 192632.734375 112.0616 12943.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013935205 PEPMASS=244.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Viramidine; Taribavirin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=N)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1 INCHIAUX=NHKZSTHOYNWEEZ-AFCXAGJDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935205 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935205 SCANS=1424 68.024101 16092.469727 95.034897 125706.25 112.0616 45397.25 147.668304 11412.75 147.676407 18815.339844 147.695602 16605.800781 147.703796 16127.679688 147.715103 2371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00013935206 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimantadine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(N)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 INCHIAUX=UBCHPRBFMUDMNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935206 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935206 SCANS=1425 41.038898 4028.120117 52.9175 6348.160156 52.9184 7990.819824 52.919201 6034.870117 55.0546 4445.5 67.054199 8128.939941 79.054497 7249.529785 81.069702 151552.328125 91.054703 5411.839844 93.069901 22354.460938 94.064903 13054.459961 95.049004 16213.299805 95.085403 12363.959961 105.033302 578458.3125 107.085503 175279.59375 121.064697 10464.929688 121.101097 34257.089844 135.116699 28383.689453 138.054901 5384.810059 162.632401 5172.029785 163.148102 6539174.5 163.666306 5743.959961 164.151596 19382.619141 180.065308 10800.099609 180.174698 2042367.5 181.177704 5037.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013935207 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimantadine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(N)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 INCHIAUX=UBCHPRBFMUDMNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935207 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935207 SCANS=1426 40.456501 7681.430176 41.0368 18198.130859 41.038799 51539.53125 43.0541 19517.740234 44.456902 10143.910156 53.038799 13578.269531 55.054298 88293.179688 57.069698 58182.21875 65.038498 16362.009766 67.054001 686677.375 69.069702 148323.625 71.085403 15000.80957 77.038597 35586.269531 79.0541 547477.1875 80.889 13118.490234 81.069702 7254313.5 83.085297 226833.328125 85.100998 12525.280273 91.054497 81430.546875 93.069702 1462861.875 95.049004 62525.859375 95.085403 1040465.9375 97.100998 122636.023438 105.033401 214236.921875 105.045303 17465.0 105.069702 20531.789062 107.085403 2985966.25 108.317299 9493.040039 109.101097 50784.191406 119.086098 15879.19043 121.101097 2189204.5 135.116806 1571598.125 161.133102 20673.650391 162.632706 48284.609375 163.148102 31462088.0 163.666306 44188.839844 164.151703 94231.273438 180.174698 2253154.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935208 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rimantadine_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(N)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 INCHIAUX=UBCHPRBFMUDMNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935208 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935208 SCANS=1427 41.038399 766136.0625 41.040401 26766.789062 43.0541 59520.789062 44.0494 14742.929688 50.0149 249508.25 51.0228 1530461.625 52.030602 31159.869141 52.9175 24385.960938 53.002201 17046.740234 53.013199 26386.990234 53.038399 355466.03125 55.0177 29481.419922 55.0541 1106711.125 57.069698 59860.480469 63.0228 53747.539062 65.038399 824484.375 66.046204 49146.171875 67.054001 1897985.375 69.069702 332877.3125 76.167603 10280.469727 77.038399 1279371.5 78.046303 104761.726562 79.0541 4222908.0 80.061798 29471.580078 81.069702 3180383.75 83.085403 152333.5 91.0541 2468810.25 92.061996 58118.878906 93.069801 2752678.75 94.042099 12489.509766 95.049103 3172040.0 95.085403 1165371.0 95.0923 14216.349609 96.052299 10001.150391 97.101097 38943.199219 103.054199 61721.640625 105.044701 638902.5625 105.069901 400560.0 105.078102 17979.039062 106.077698 9087.040039 107.085503 1858312.5 109.064697 175983.953125 109.101097 87552.296875 119.060501 32333.259766 119.085602 75723.34375 121.101196 960963.6875 124.541496 9812.150391 133.101105 17828.019531 135.116898 703493.875 154.678497 10930.780273 163.148407 620839.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935209 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimantadine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(N)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 INCHIAUX=UBCHPRBFMUDMNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935209 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935209 SCANS=1428 41.038502 146220.015625 43.054001 84239.3125 51.0229 12657.929688 52.917999 19504.5 53.038601 32379.619141 54.056301 9118.509766 55.054001 449678.0625 57.069599 146323.640625 61.006401 8784.610352 63.506001 8777.660156 65.038498 34971.609375 66.046097 13850.490234 66.860298 8600.080078 67.054001 1632996.875 67.222298 10719.410156 69.069603 558266.6875 71.085297 15439.860352 75.223198 9419.209961 77.038399 124605.257812 78.684402 10766.860352 79.054001 2527717.5 80.889603 13785.780273 81.069603 9717769.0 81.250298 16207.25 82.072998 22665.490234 83.085297 561872.4375 85.101196 13475.530273 91.0541 432714.84375 91.500298 10248.179688 93.069702 4418417.0 93.292297 8837.669922 94.065002 10148.070312 95.0429 12662.009766 95.049004 261305.703125 95.085297 2623244.25 97.100998 189775.03125 105.033401 103491.21875 105.044601 43948.480469 105.069801 147236.90625 107.085403 5788283.0 107.359001 10020.320312 109.064598 61167.019531 109.100998 185030.984375 119.0606 13498.629883 119.085503 44004.019531 121.101097 4130653.0 133.1008 22822.339844 133.443802 9630.230469 135.116806 2601904.5 161.132797 25470.130859 162.634399 20176.609375 163.1483 13196466.0 163.664093 25602.919922 164.151993 52766.679688 180.175003 148354.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013935210 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimantadine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(N)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 INCHIAUX=UBCHPRBFMUDMNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935210 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935210 SCANS=1429 41.038399 369452.9375 43.054001 110281.898438 51.0228 36764.449219 52.9189 19612.289062 53.038399 90360.070312 55.054001 1115601.125 57.069599 176747.671875 65.038399 120154.296875 66.046303 12268.639648 67.054001 2413721.5 69.069603 822858.75 69.076202 17635.289062 73.43 8293.900391 73.796898 9630.129883 77.038399 380128.53125 78.046501 14515.030273 79.054001 5563377.5 81.069603 8170067.0 82.073097 12514.129883 83.085297 496096.53125 89.384102 8534.790039 91.054001 1541282.125 92.062302 25261.380859 93.069702 6241449.5 94.072701 10725.990234 95.048897 921886.625 95.085297 3081862.75 97.100998 118390.289062 103.054497 14590.429688 105.033501 21713.919922 105.044601 182963.046875 105.069702 465504.125 106.0783 11720.480469 106.8153 9981.129883 107.085403 5325312.5 108.087601 9167.709961 109.064598 232708.140625 109.100998 241590.1875 119.060204 57350.449219 119.085403 88641.679688 121.100998 3321034.75 122.107498 9473.280273 123.080299 14364.780273 133.100998 35721.761719 135.116806 2235636.25 161.132507 17248.810547 163.148193 3390327.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935211 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimantadine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(N)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 INCHIAUX=UBCHPRBFMUDMNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935211 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935211 SCANS=1430 41.038399 684002.3125 42.188301 7840.600098 43.054001 127337.242188 44.713299 8533.44043 47.370602 8558.240234 50.014999 26169.630859 51.020699 10462.490234 51.0228 118028.703125 52.917198 13209.570312 52.919701 12425.769531 53.038399 232644.96875 55.054001 1805833.0 55.255001 8645.990234 57.069698 119738.703125 65.038399 306773.09375 65.054802 9476.230469 66.046204 36508.648438 67.054001 3166938.0 69.069603 696017.3125 69.137703 9109.849609 77.038399 912352.5 78.046204 35077.128906 79.054001 6972860.5 80.057297 14141.360352 80.061996 40016.089844 81.069603 5507699.0 83.085297 232858.609375 91.0541 3345376.75 92.061897 63503.300781 93.069702 5388186.0 95.049004 2394712.5 95.085297 2140579.5 97.100899 38813.539062 103.0541 41850.21875 104.283401 9681.339844 105.044601 457826.96875 105.069801 725083.75 106.077599 23105.0 107.085403 2750660.0 109.064697 333741.5625 109.100998 169167.015625 117.070099 9788.780273 119.060303 69201.859375 119.085503 132510.953125 120.093102 9915.589844 121.101097 1371869.5 123.080399 23833.779297 133.101105 33557.160156 135.116806 1095035.125 163.148193 452761.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013935212 PEPMASS=180.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rimantadine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(N)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3 INCHIAUX=UBCHPRBFMUDMNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935212 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935212 SCANS=1431 40.031101 11347.700195 41.038399 888793.5625 41.040401 30236.960938 43.0541 107524.296875 50.0149 21264.859375 51.0228 320042.8125 52.917801 18254.539062 53.013302 13811.780273 53.038399 406906.5 55.0177 18140.289062 55.0541 1905941.125 57.069698 50617.53125 63.0229 17259.390625 65.038399 707271.0625 66.046303 60030.230469 67.054001 3065359.75 69.065903 17545.849609 69.069702 348900.59375 77.038399 1677372.125 78.046303 67550.171875 79.0541 6685870.5 80.061897 65812.78125 81.069702 3220903.75 81.213898 8492.639648 82.073097 11918.349609 83.085403 72345.742188 83.090599 13685.040039 84.311203 8475.830078 91.0541 4089746.0 92.061996 97189.40625 93.069702 3172206.5 94.0774 19254.880859 95.049004 4189643.75 95.085403 972944.8125 96.052597 14866.169922 103.0541 90021.546875 105.044701 818934.8125 105.069801 698655.4375 105.077499 14191.099609 106.042603 8630.490234 106.077499 24741.859375 107.085503 1142437.375 109.064697 255683.1875 109.101196 64091.71875 117.070602 10194.969727 119.060303 51638.050781 119.085503 111126.492188 121.101097 383990.1875 123.080704 12398.990234 133.1008 21061.429688 135.116806 384693.03125 136.444107 9853.379883 158.049301 10382.110352 163.1483 46634.050781 170.617798 9410.75 173.413803 8399.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013935213 PEPMASS=509.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)(=O)C3=CC=CC=C3 INCHI=InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=JFYQRVBFTIWYAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935213 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935213 SCANS=1432 46.064999 326487.4375 52.916901 28765.0 52.919201 26986.599609 154.678207 10109.379883 293.976807 81246.898438 323.015594 54607.910156 368.072113 16236.240234 419.988495 21323.779297 464.016602 785945.875 509.074585 731945.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935214 PEPMASS=509.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)(=O)C3=CC=CC=C3 INCHI=InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=JFYQRVBFTIWYAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935214 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935214 SCANS=1433 46.064899 478624.1875 46.067299 6984.25 46.068401 5166.540039 52.916401 5326.330078 52.9175 7004.200195 52.9188 16179.129883 52.920101 3752.22998 125.005302 14975.730469 154.662292 3424.550049 278.989105 164980.03125 292.968689 6847.759766 293.976013 603842.375 294.983704 86295.203125 322.007385 11200.44043 323.015198 456145.28125 368.072113 5893.02002 419.989899 108128.757812 464.015991 210936.515625 509.073395 4778.97998 END IONS BEGIN IONS TITLE=CCMSLIB00013935215 PEPMASS=509.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)(=O)C3=CC=CC=C3 INCHI=InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=JFYQRVBFTIWYAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935215 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935215 SCANS=1434 46.064999 392766.09375 52.918201 13897.330078 52.919498 10203.780273 125.005402 54848.03125 250.994095 60436.46875 265.981201 48026.230469 276.973511 32346.630859 278.989105 1086673.75 293.976105 957882.625 294.983795 160885.78125 322.007904 17453.550781 323.015198 547067.875 419.989502 24491.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013935216 PEPMASS=509.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)(=O)C3=CC=CC=C3 INCHI=InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=JFYQRVBFTIWYAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935216 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935216 SCANS=1435 46.064999 559701.5 144.080597 140571.0625 157.052094 66080.023438 159.067795 160882.34375 172.075607 284530.375 187.062698 314923.46875 215.057693 259931.546875 221.991196 83397.1875 222.998993 279390.09375 235.970505 131945.5625 248.978394 122109.203125 249.986206 211587.953125 250.994003 1433498.5 263.965393 103183.039062 264.973389 126648.78125 265.981201 725429.0625 266.988708 50156.238281 276.973511 90625.148438 278.989014 672514.5625 293.976013 1268576.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935217 PEPMASS=509.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)(=O)C3=CC=CC=C3 INCHI=InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=JFYQRVBFTIWYAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935217 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935217 SCANS=1436 46.064999 772541.125 115.054199 87973.84375 130.065094 84347.929688 131.072906 136754.265625 142.065094 134273.53125 143.072998 219483.0625 144.057007 99344.1875 144.080795 580123.875 145.064896 73183.742188 157.0522 305395.15625 158.059998 114314.578125 159.067902 797243.0 170.060104 71258.578125 172.039505 68409.023438 172.075699 689258.8125 186.054993 142518.640625 187.062805 662278.1875 200.034195 82200.789062 215.0578 380040.25 220.983597 70175.703125 221.991394 351209.15625 222.999207 689473.5 235.970596 245230.8125 236.978394 216236.984375 237.986206 129457.867188 247.970398 59831.230469 248.9785 174603.703125 249.986298 481112.1875 250.994202 1190475.5 263.965515 174552.84375 264.973511 245193.25 265.981293 1206277.25 276.973511 49562.671875 278.989105 175159.4375 293.976105 988002.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013935218 PEPMASS=509.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Arbidol sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)(=O)C3=CC=CC=C3 INCHI=InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=JFYQRVBFTIWYAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935218 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935218 SCANS=1437 115.054199 254635.15625 130.065094 279725.09375 131.072906 280219.5625 143.072906 321653.65625 144.080704 477947.21875 157.0522 278907.71875 158.059998 264168.875 159.067795 905844.375 172.075699 382519.5625 187.062698 460457.4375 215.057693 291420.0625 221.991302 552411.0625 222.9991 517365.34375 235.970596 309441.65625 236.978394 349569.625 249.986206 575705.9375 250.994003 1976560.875 263.965515 384354.53125 264.973297 315367.40625 265.981201 2052553.0 276.973389 286157.21875 278.989014 4324060.5 293.975891 6706531.0 294.98349 663174.4375 323.015015 2406823.5 419.989288 351356.6875 464.015198 226858.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013935219 PEPMASS=509.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CS(=O)(=O)C3=CC=CC=C3 INCHI=InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=JFYQRVBFTIWYAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935219 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935219 SCANS=1438 41.0508 13995.129883 43.547798 15874.959961 44.0494 18317.349609 44.656601 17771.419922 46.064999 1962786.125 52.918201 53869.089844 60.034599 15610.839844 64.556297 19391.480469 95.967499 14502.379883 97.0103 38280.738281 104.722397 16949.939453 105.777 12148.349609 110.031998 14779.040039 125.005501 251590.859375 144.080704 53867.53125 157.052307 17775.169922 159.068207 54344.628906 168.927902 17579.300781 172.075607 199218.484375 187.062607 334791.53125 215.057693 363277.34375 221.991104 30836.339844 222.998901 175470.296875 235.9711 107040.078125 236.977798 16756.410156 237.987 24007.039062 247.969894 22065.960938 248.978394 177570.296875 249.986298 174894.703125 250.015396 26894.390625 250.994095 3038685.75 263.965515 163611.328125 264.973389 110880.351562 265.981201 1234904.0 266.988586 166502.4375 276.973389 461283.3125 277.843414 18990.710938 277.983185 33559.800781 278.989014 6720732.5 279.960388 28047.589844 279.995514 56250.710938 280.144287 16562.550781 281.003815 19227.390625 292.967712 47096.800781 293.976013 5691000.0 294.983612 501364.03125 307.993713 21199.330078 311.986694 33814.710938 322.006287 46917.128906 323.015015 642544.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935220 PEPMASS=477.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol; Umifenovir_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=C1C(CN(C)C)=C(O)C(Br)=C2 INCHI=InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=KCFYEAOKVJSACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935220 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935220 SCANS=1439 40.534698 1175.52002 40.705299 2735.97998 41.2043 1042.829956 41.702301 2122.399902 41.9967 1632.540039 42.110802 2379.419922 43.199402 1276.430054 46.064899 160162.90625 49.219898 1369.25 49.6964 2315.929932 50.946701 1202.949951 52.917198 23295.980469 52.918301 9275.400391 52.9193 13281.219727 52.9203 6416.180176 54.2248 2533.860107 55.4445 2331.540039 57.8423 2798.929932 58.305199 2660.290039 58.609402 2423.790039 59.063999 1201.280029 59.218399 2552.110107 59.2962 2686.139893 59.594501 2500.550049 60.551399 1146.699951 62.426998 2197.0 63.025101 2767.439941 65.393097 1258.939941 65.664001 2528.110107 65.878502 2458.189941 66.390297 1103.73999 67.131302 2305.120117 69.028297 1754.140015 70.167603 1540.219971 70.685799 1522.22998 74.120499 1119.550049 81.286903 2315.570068 83.647903 1166.97998 85.692299 2514.389893 86.434799 2272.949951 87.086304 1134.880005 87.097801 3005.080078 89.678101 1862.170044 91.297096 1595.209961 92.074402 2324.139893 92.669197 944.940002 102.632401 3290.050049 109.3106 3075.469971 117.872803 968.919983 125.747597 1205.530029 154.661606 1302.849976 154.677795 6285.350098 154.772705 2521.649902 157.058105 1506.849976 177.202698 1175.400024 183.740005 1602.790039 186.742401 3220.949951 190.145706 1624.640015 204.039902 1336.920044 208.756302 1095.810059 235.207001 2932.169922 259.894592 2922.22998 265.094086 1782.550049 266.294403 1281.469971 278.989685 3733.909912 293.976898 49847.289062 296.892395 1232.47998 311.089294 1383.75 323.015686 55802.871094 343.318695 1226.98999 368.073792 2363.449951 381.438599 1589.439941 388.000214 70886.789062 388.395691 1135.180054 431.040192 5060.759766 432.026703 1567649.125 433.030792 5485.160156 447.624512 1139.459961 457.811615 3169.080078 477.084412 686470.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935221 PEPMASS=477.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol; Umifenovir_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=C1C(CN(C)C)=C(O)C(Br)=C2 INCHI=InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=KCFYEAOKVJSACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935221 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935221 SCANS=1440 42.099201 596.570007 42.881401 566.390015 46.064899 258143.3125 46.067299 1796.839966 46.3438 629.640015 47.549198 752.539978 50.490601 637.549988 51.766499 922.460022 52.104 697.52002 52.129398 576.200012 52.916698 2618.820068 52.9189 5585.540039 52.921799 535.150024 54.864601 379.480011 55.6912 778.440002 56.796398 803.609985 58.708 325.579987 62.545799 650.700012 63.791199 632.219971 65.018402 736.380005 68.1287 691.320007 72.169403 588.640015 78.176102 848.72998 80.357597 669.5 82.527496 327.529999 86.248703 442.690002 88.249901 784.530029 90.115501 739.580017 94.966202 393.589996 102.717499 631.809998 103.164398 466.339996 103.259804 707.159973 105.644302 724.599976 107.081902 404.160004 108.3172 696.530029 109.0951 431.649994 111.659599 685.25 121.194099 406.040009 125.005302 437.320007 125.983902 597.27002 154.662003 2290.659912 154.677307 2623.120117 159.595901 439.089996 198.006699 415.470001 208.163895 800.090027 212.078598 790.52002 217.932602 707.469971 249.664398 333.799988 250.993301 823.549988 265.981995 711.25 268.403503 622.109985 276.973297 3119.199951 278.952087 668.289978 278.989105 264796.0 279.431885 412.380005 293.937988 830.090027 293.976105 362939.34375 294.981689 2934.52002 322.007385 35622.769531 323.015198 397361.3125 324.019989 716.950012 356.242798 625.130005 360.01001 635.690002 385.985199 548.27002 388.000397 277292.8125 402.608887 751.179993 432.026215 367491.28125 432.106293 404.589996 455.412292 401.459991 465.55661 890.179993 477.083099 1832.630005 END IONS BEGIN IONS TITLE=CCMSLIB00013935222 PEPMASS=477.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol; Umifenovir_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=C1C(CN(C)C)=C(O)C(Br)=C2 INCHI=InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=KCFYEAOKVJSACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935222 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935222 SCANS=1441 46.064999 239695.484375 52.917301 9988.530273 52.9188 14939.94043 52.919701 8132.859863 52.920601 2038.959961 154.662399 2744.909912 154.678101 3122.02002 172.075806 1614.550049 187.062897 3968.679932 215.057098 7433.370117 248.979294 2624.189941 249.987 2281.97998 250.994202 105079.59375 263.966492 6955.47998 265.981293 38235.589844 276.973602 48363.328125 277.980804 1892.949951 278.989105 1463501.125 279.993896 6472.189941 281.086914 6070.950195 293.976105 714267.75 294.983612 40903.269531 322.00769 38057.488281 323.015289 404142.46875 388.000305 109238.640625 432.026001 20813.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013935223 PEPMASS=477.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol; Umifenovir_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=C1C(CN(C)C)=C(O)C(Br)=C2 INCHI=InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=KCFYEAOKVJSACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935223 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935223 SCANS=1442 46.064999 225943.546875 52.917099 12064.290039 52.9184 11457.139648 52.919701 11768.469727 144.080902 18963.990234 157.0522 6952.149902 159.067902 16373.339844 172.075699 68192.6875 187.062805 65422.351562 215.0578 68584.8125 221.991302 10721.820312 222.999207 47917.941406 235.970596 35740.519531 248.978699 43936.851562 249.986404 53705.511719 250.994202 665296.0625 263.965607 46088.589844 264.973511 24735.810547 265.981415 201359.75 266.989197 20147.759766 276.973511 82798.890625 278.989105 1226393.625 279.9953 9626.370117 293.976105 815155.5 294.983704 40888.308594 322.008301 8781.099609 323.015289 63801.601562 388.000397 6049.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013935224 PEPMASS=477.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol; Umifenovir_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=C1C(CN(C)C)=C(O)C(Br)=C2 INCHI=InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=KCFYEAOKVJSACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935224 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935224 SCANS=1443 46.065102 207629.734375 115.054199 53164.160156 117.069901 25003.199219 129.057297 29562.060547 130.065094 49733.820312 131.072998 76502.257812 142.065201 74255.0 143.072998 125923.242188 144.057098 46115.539062 144.080795 345811.71875 145.064896 44694.871094 156.044403 21934.900391 157.052307 193487.78125 158.060104 57982.308594 159.067902 367971.34375 170.060104 36686.5 172.039505 29034.679688 172.075806 318991.46875 186.054993 65788.25 187.062897 251125.765625 200.034393 35064.160156 207.975693 27912.429688 215.0578 127786.539062 220.983597 36550.859375 221.991501 179974.765625 222.999298 299596.21875 235.970703 134501.3125 236.978607 97659.34375 237.986298 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129.057297 69154.273438 130.065094 153718.3125 131.049194 54251.21875 131.072906 121525.96875 142.065201 91744.710938 143.072998 147025.875 144.080795 211330.3125 156.044495 51689.0 157.0522 141612.171875 158.060104 114218.648438 159.067902 332375.5625 172.075699 161022.6875 186.054993 67455.4375 187.062805 150863.3125 215.0578 97625.859375 221.991394 221415.734375 222.999298 191678.34375 235.970703 155099.625 236.9785 119270.90625 237.986404 59534.871094 248.9785 73589.570312 249.986404 260292.65625 250.994202 806134.75 263.965698 155234.3125 264.973602 102165.742188 265.981415 644012.125 276.973602 110138.257812 278.989197 1987100.5 293.976196 1967333.0 294.98349 73729.40625 322.00769 59913.390625 323.015289 633552.1875 388.000305 305813.28125 432.026093 85641.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013935226 PEPMASS=477.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arbidol; Umifenovir_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1=C(CSC2=CC=CC=C2)N(C)C2=C1C(CN(C)C)=C(O)C(Br)=C2 INCHI=InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=KCFYEAOKVJSACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935226 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935226 SCANS=1445 41.553902 44316.371094 46.065102 3085326.0 52.918598 50170.078125 53.311901 43407.261719 57.512699 42097.980469 115.054497 113145.140625 116.902901 45904.089844 117.069801 79632.6875 120.610802 44756.511719 129.056793 66480.960938 130.065201 107162.5 131.072906 280610.5625 142.065094 251858.828125 143.072906 545858.125 144.057098 198134.703125 144.080704 1963766.375 145.064896 248134.78125 146.382706 62404.769531 156.044098 85362.75 157.052307 950409.9375 158.060196 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PEPMASS=287.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxazepam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O INCHI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) INCHIAUX=ADIMAYPTOBDMTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935227 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935227 SCANS=1446 52.916199 1123.689941 52.916698 2728.110107 52.917198 2701.439941 52.917801 2882.389893 52.918201 8643.769531 52.9188 7799.370117 52.919601 2015.390015 74.892303 828.830017 100.821899 823.450012 104.0495 3644.560059 128.026505 2181.100098 150.054794 14247.009766 154.674698 1162.189941 156.020905 7984.080078 166.005402 12197.360352 216.058197 1363.650024 229.052902 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[M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O INCHI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) INCHIAUX=ADIMAYPTOBDMTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935229 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935229 SCANS=1448 93.057198 134392.375 104.049301 957810.125 128.026093 419587.71875 138.010406 48559.171875 153.021301 228177.0625 163.005707 201732.625 166.005295 104546.71875 231.068298 363091.625 241.052704 2164020.75 242.056 94139.9375 257.047699 34887.429688 269.047699 84404.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013935230 PEPMASS=287.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxazepam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O INCHI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) INCHIAUX=ADIMAYPTOBDMTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935230 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935230 SCANS=1449 93.057198 376008.78125 95.049004 131475.71875 104.0494 1583795.5 118.052399 98076.601562 128.026093 296134.90625 138.010406 172107.34375 153.021301 293054.78125 163.005707 576184.25 241.052704 1085020.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935231 PEPMASS=287.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxazepam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O INCHI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) INCHIAUX=ADIMAYPTOBDMTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935231 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935231 SCANS=1450 77.038399 109419.53125 93.057098 545751.75 95.048897 506899.71875 104.049301 1583375.375 105.044601 83377.890625 118.052399 241161.734375 126.010399 107155.320312 128.026001 109494.648438 129.009995 156644.578125 138.010406 205457.46875 139.0056 135340.90625 152.061996 56658.171875 153.021301 172392.578125 154.005295 65146.96875 163.0056 646973.375 164.001007 188077.5625 181.016296 57027.511719 195.091705 78997.296875 205.076004 125241.4375 229.052597 70950.242188 241.052704 354394.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013935232 PEPMASS=287.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxazepam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O INCHI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) INCHIAUX=ADIMAYPTOBDMTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935232 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935232 SCANS=1451 51.022701 68277.859375 75.022697 54796.761719 77.0383 219892.0625 90.0336 97028.148438 91.041397 45369.859375 93.056999 535897.875 95.048897 946423.9375 98.999397 99894.429688 100.017899 147243.8125 104.049202 1073180.875 105.044502 163720.984375 110.999397 46243.761719 118.028503 55370.859375 118.052299 312646.125 126.0103 105603.351562 129.009995 220069.15625 135.994705 76515.109375 138.0103 98395.039062 139.0056 170850.4375 152.061905 95532.679688 153.021194 50345.121094 154.005295 100002.539062 163.0056 351395.75 164.0009 282845.75 169.064697 84029.109375 178.065002 64536.101562 179.0728 43048.601562 194.083801 97296.007812 195.091507 84926.898438 205.076004 133883.234375 229.052704 47400.328125 241.052795 56897.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013935233 PEPMASS=287.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxazepam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O INCHI=InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) INCHIAUX=ADIMAYPTOBDMTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935233 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935233 SCANS=1452 51.0228 125751.53125 75.022797 78887.617188 77.038399 191857.640625 93.057198 340335.71875 95.049004 499821.65625 100.017998 161557.953125 104.049301 993266.8125 105.044601 87527.96875 118.052399 147435.9375 128.026093 177470.578125 129.010101 88123.96875 138.010498 92060.773438 139.005707 75069.476562 153.021301 146501.859375 163.005707 312357.40625 164.001099 101615.898438 169.064804 60243.191406 205.076004 74016.75 231.068405 110270.523438 241.052902 1097409.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935234 PEPMASS=463.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxazepam glucuronide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC2N=C(C3=CC=CC=C3)C3=C(NC2=O)C=CC(Cl)=C3)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O INCHI=InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1 INCHIAUX=FIKQKGFUBZQEBL-IFBJMGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935234 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935234 SCANS=1453 52.916401 1530.589966 52.916901 10691.75 52.917599 1763.420044 52.917999 6904.509766 52.918499 2893.52002 52.919102 6570.950195 52.919899 2598.199951 154.6595 1693.969971 154.675995 2747.870117 269.047699 48848.730469 287.058411 210264.328125 288.061493 14658.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935235 PEPMASS=463.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxazepam glucuronide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC2N=C(C3=CC=CC=C3)C3=C(NC2=O)C=CC(Cl)=C3)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O INCHI=InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1 INCHIAUX=FIKQKGFUBZQEBL-IFBJMGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935235 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935235 SCANS=1454 52.916698 2256.530029 154.675598 3616.810059 241.052597 35462.539062 269.047699 106896.921875 270.05069 5352.970215 287.058411 101224.632812 288.061615 6142.810059 END IONS BEGIN IONS TITLE=CCMSLIB00013935236 PEPMASS=463.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxazepam glucuronide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC2N=C(C3=CC=CC=C3)C3=C(NC2=O)C=CC(Cl)=C3)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O INCHI=InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1 INCHIAUX=FIKQKGFUBZQEBL-IFBJMGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935236 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935236 SCANS=1455 52.916302 2342.070068 52.917 10510.709961 52.917801 6384.859863 52.9188 7833.169922 52.919601 5912.310059 141.018005 2463.939941 154.675507 2248.689941 166.005096 5172.589844 231.068893 4494.299805 241.052704 187462.875 242.056198 9777.259766 269.047607 76564.898438 287.058014 14545.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013935237 PEPMASS=463.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxazepam glucuronide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC2N=C(C3=CC=CC=C3)C3=C(NC2=O)C=CC(Cl)=C3)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O INCHI=InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1 INCHIAUX=FIKQKGFUBZQEBL-IFBJMGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935237 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935237 SCANS=1456 52.916302 3212.22998 52.916801 2289.120117 52.9175 3138.5 52.9179 8373.700195 52.918499 6811.700195 52.919201 8982.509766 104.049103 12895.870117 128.026001 5851.450195 154.676407 3481.219971 163.005295 1907.530029 166.005096 11319.950195 231.068405 18723.630859 241.052597 251109.234375 242.055603 19730.880859 269.048004 12214.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013935238 PEPMASS=463.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxazepam glucuronide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC2N=C(C3=CC=CC=C3)C3=C(NC2=O)C=CC(Cl)=C3)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O INCHI=InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1 INCHIAUX=FIKQKGFUBZQEBL-IFBJMGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935238 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935238 SCANS=1457 52.916302 1676.869995 52.916698 6971.220215 52.917599 10815.570312 52.918301 3218.280029 52.9189 5214.160156 52.919399 5197.5 93.056999 3643.679932 95.012604 1995.069946 104.049103 39874.78125 128.025894 9032.839844 138.010101 9388.299805 153.021194 5711.439941 154.662201 1441.699951 154.6754 4007.560059 163.005402 19165.830078 166.005096 5863.620117 231.0681 5153.310059 241.052597 212690.453125 242.056 12075.30957 END IONS BEGIN IONS TITLE=CCMSLIB00013935239 PEPMASS=463.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxazepam glucuronide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC2N=C(C3=CC=CC=C3)C3=C(NC2=O)C=CC(Cl)=C3)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O INCHI=InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1 INCHIAUX=FIKQKGFUBZQEBL-IFBJMGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935239 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935239 SCANS=1458 52.917099 14679.19043 52.9184 9845.330078 52.9189 1467.469971 52.919601 8110.350098 93.056801 7565.459961 95.048798 4333.089844 104.049103 49476.921875 128.025696 6671.52002 129.010101 5804.370117 138.010193 26619.330078 139.005402 5106.189941 153.021103 5835.620117 154.661697 2962.820068 154.674393 1600.910034 163.005402 49471.109375 166.005295 2736.600098 205.076004 7986.22998 214.041595 4782.75 241.052704 134066.84375 242.055801 6238.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013935240 PEPMASS=463.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxazepam glucuronide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC2N=C(C3=CC=CC=C3)C3=C(NC2=O)C=CC(Cl)=C3)O[C@@]([H])([C@@H](O)[C@H](O)[C@H]1O)C(O)=O INCHI=InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1 INCHIAUX=FIKQKGFUBZQEBL-IFBJMGMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935240 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935240 SCANS=1459 104.049004 28214.199219 138.009995 12214.230469 147.6689 16358.009766 147.673599 6761.850098 147.678604 19899.089844 147.683105 13631.75 147.689407 32326.789062 147.694702 8444.459961 147.699997 16625.019531 147.704605 7162.529785 147.709793 9663.429688 163.005402 32218.070312 205.075897 9443.299805 231.068298 11619.070312 241.052597 289316.375 242.055695 23308.400391 269.047607 80080.90625 287.058014 29014.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935241 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melatonin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935241 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935241 SCANS=1460 52.9175 3881.01001 52.918098 5201.97998 52.9189 11935.740234 52.919399 4403.259766 52.919998 4290.149902 60.044201 1773.920044 86.059601 113853.03125 130.065994 10825.290039 143.073303 7584.620117 148.075394 26581.599609 159.067795 47449.320312 162.090805 29403.050781 173.083099 3033.560059 173.5224 10335.709961 174.090897 15344181.0 174.662796 10559.94043 175.094193 6554.950195 188.106796 19518.619141 191.117493 113083.15625 198.090897 30844.929688 204.101501 39181.730469 215.117401 18563.080078 216.1017 1162296.5 233.128204 958351.9375 233.150696 6519.140137 END IONS BEGIN IONS TITLE=CCMSLIB00013935242 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melatonin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935242 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935242 SCANS=1461 86.059799 80575.039062 131.0728 63873.511719 142.065002 47624.589844 143.0728 225246.140625 144.080597 86729.703125 159.067795 879140.9375 162.091202 46077.550781 174.091202 10660509.0 198.091293 64503.980469 216.102005 257819.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013935243 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melatonin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935243 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935243 SCANS=1462 43.0177 52194.328125 86.059799 55303.429688 91.054001 64655.789062 115.0541 166347.328125 117.069702 169504.4375 118.065002 46537.949219 130.065094 167569.546875 131.0728 995768.5 132.056793 50514.589844 142.065094 235365.859375 143.072906 1375582.0 144.080597 337157.15625 145.064697 43041.261719 146.096298 56066.308594 147.080399 135640.5625 158.060104 67947.632812 159.067795 3870062.75 160.0755 59142.78125 162.091202 58733.261719 173.083603 81415.796875 174.091293 4651527.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935244 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melatonin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935244 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935244 SCANS=1463 91.053902 157267.6875 105.056999 108594.351562 115.053902 443236.09375 117.057098 77718.117188 117.069504 192210.40625 130.064896 1426213.125 131.072601 3131962.0 132.056595 94857.546875 142.064896 233849.859375 143.072693 1916597.875 144.080505 214772.40625 158.059906 226973.6875 159.067596 3468948.0 173.083405 86053.296875 174.091095 804867.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935245 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melatonin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935245 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935245 SCANS=1464 78.045998 101184.84375 91.053902 199018.984375 103.053902 121503.0625 104.061699 139138.4375 105.056999 285745.78125 115.054001 630941.25 116.049301 76703.09375 116.061798 112810.03125 117.056999 209605.6875 117.069504 91486.796875 130.065002 4141709.0 131.049103 99091.773438 131.072693 3075484.5 132.044205 93285.867188 132.056702 86379.4375 142.065002 225957.84375 143.0728 1311185.375 158.060104 264986.0 159.067795 1215716.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935246 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Melatonin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935246 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935246 SCANS=1465 43.017502 68075.6875 77.0382 64842.511719 78.045898 270186.125 89.038101 140729.28125 90.045898 131727.53125 91.053703 199851.625 95.048599 170860.984375 103.053703 549452.3125 104.049004 232421.96875 104.061501 185024.875 105.056801 345244.96875 115.053703 728910.125 116.049004 100450.859375 116.061501 122972.90625 117.056801 299246.4375 128.049103 68951.289062 130.064697 5775093.0 131.048706 115799.382812 131.072403 1494771.875 132.043793 90930.867188 142.064697 253691.46875 143.072495 562209.8125 158.059601 157145.703125 159.067398 234270.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935247 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Melatonin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935247 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935247 SCANS=1466 51.022701 119607.039062 77.0382 393928.15625 78.045998 220459.703125 89.0382 223569.9375 91.053902 150841.40625 95.048798 527137.3125 103.053902 577886.75 104.049103 195926.390625 105.056999 147707.234375 115.053902 507333.1875 117.056999 141573.765625 130.064896 2624620.5 131.072601 1481593.125 142.064896 183907.765625 143.072693 931296.4375 144.080505 120071.367188 158.059906 130059.210938 159.067596 1745633.75 174.091095 819380.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013935248 PEPMASS=390.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzamidenafil; Xanthoanthrafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(CNC(=O)C2=C(NC(C)CO)C=CC(=C2)[N+]([O-])=O)C=C1 INCHI=InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24) INCHIAUX=ZISFCTXLAXIEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935248 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935248 SCANS=1467 52.916901 5540.290039 52.9179 5274.609863 52.9188 6079.040039 52.919498 11827.480469 52.9203 1355.969971 105.033897 2387.929932 107.049103 2621.77002 136.052399 1598.48999 150.614197 6062.790039 151.075302 5776619.5 151.538696 6521.580078 152.078598 26700.609375 154.676193 1589.390015 223.071899 15749.889648 252.098404 9916.610352 313.154602 1958.949951 END IONS BEGIN IONS TITLE=CCMSLIB00013935249 PEPMASS=390.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzamidenafil; Xanthoanthrafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(CNC(=O)C2=C(NC(C)CO)C=CC(=C2)[N+]([O-])=O)C=C1 INCHI=InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24) INCHIAUX=ZISFCTXLAXIEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935249 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935249 SCANS=1468 90.046204 4962.609863 91.0541 6161.410156 106.041199 4228.890137 107.048897 29835.199219 108.056702 12246.139648 131.072601 5684.189941 135.044098 8918.139648 136.052094 5837.029785 151.075302 5464648.0 151.535797 5205.52002 152.078506 26882.269531 177.065506 5607.879883 205.061203 4671.049805 223.071899 30019.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013935250 PEPMASS=390.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzamidenafil; Xanthoanthrafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(CNC(=O)C2=C(NC(C)CO)C=CC(=C2)[N+]([O-])=O)C=C1 INCHI=InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24) INCHIAUX=ZISFCTXLAXIEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935250 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935250 SCANS=1469 52.917198 4774.439941 52.919102 16741.759766 52.919998 5138.560059 78.046402 4254.790039 79.053902 9092.839844 80.061798 6008.069824 90.046204 16075.290039 91.053902 36384.21875 95.048897 6684.080078 105.033401 11675.990234 106.0411 12680.129883 107.048897 115637.34375 108.056702 67059.828125 109.064598 8432.679688 118.041397 6307.910156 131.0728 39550.941406 135.044006 29710.419922 136.051804 40515.480469 150.616394 6071.27002 151.075302 5093355.5 151.536804 5247.609863 152.078598 23047.539062 159.067795 4710.189941 177.065994 10064.929688 205.061401 14027.610352 223.071594 9441.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013935251 PEPMASS=390.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzamidenafil; Xanthoanthrafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(CNC(=O)C2=C(NC(C)CO)C=CC(=C2)[N+]([O-])=O)C=C1 INCHI=InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24) INCHIAUX=ZISFCTXLAXIEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935251 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935251 SCANS=1470 52.917999 11029.070312 52.919498 8379.660156 77.0382 13017.299805 78.046097 10325.480469 79.053902 28560.599609 80.0616 45284.820312 90.045998 65513.730469 91.053802 152453.6875 95.048798 34788.738281 105.033203 28306.369141 106.041 54746.179688 107.048798 500706.90625 108.056702 281399.25 109.064499 25605.509766 118.0411 40279.421875 130.065002 18172.060547 131.0728 56176.109375 135.0439 142425.25 136.051697 123243.640625 151.075302 3780234.75 152.078598 19225.470703 159.067902 15275.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013935252 PEPMASS=390.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzamidenafil; Xanthoanthrafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(CNC(=O)C2=C(NC(C)CO)C=CC(=C2)[N+]([O-])=O)C=C1 INCHI=InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24) INCHIAUX=ZISFCTXLAXIEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935252 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935252 SCANS=1471 77.0382 31357.769531 78.045998 32654.960938 79.053802 92950.78125 80.061699 114382.421875 90.045998 166449.40625 91.053802 272995.46875 95.048798 71252.453125 105.033203 70753.40625 106.041 136210.765625 107.048798 1219231.875 108.056602 447943.46875 109.064499 30423.390625 118.0411 87483.179688 130.065002 52425.46875 131.0728 42875.851562 135.0439 320551.9375 136.051804 136008.34375 151.075302 1829230.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935253 PEPMASS=390.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzamidenafil; Xanthoanthrafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(CNC(=O)C2=C(NC(C)CO)C=CC(=C2)[N+]([O-])=O)C=C1 INCHI=InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24) INCHIAUX=ZISFCTXLAXIEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935253 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935253 SCANS=1472 65.0382 30589.119141 77.0382 55727.46875 78.045998 87778.71875 79.053802 205369.28125 80.0616 141932.671875 89.0382 58216.910156 90.045998 262757.5625 91.053802 281453.53125 95.048798 130050.921875 105.033203 168415.71875 106.041 203139.40625 107.048798 1728202.875 108.056602 340286.625 118.041 88618.1875 130.064896 93709.78125 135.0439 374339.25 136.051697 71747.773438 151.075302 605573.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013935254 PEPMASS=390.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benzamidenafil; Xanthoanthrafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(CNC(=O)C2=C(NC(C)CO)C=CC(=C2)[N+]([O-])=O)C=C1 INCHI=InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24) INCHIAUX=ZISFCTXLAXIEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935254 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935254 SCANS=1473 65.0383 21316.310547 77.0382 61020.539062 78.045998 66884.90625 79.053802 130346.203125 80.0616 57036.839844 89.0382 66659.320312 90.045998 128524.820312 91.053802 145728.3125 95.048798 104674.960938 105.033203 143464.546875 105.044601 12238.5 106.041 96324.1875 107.048798 877823.6875 108.056602 197886.546875 109.064499 14038.139648 118.0411 39393.210938 130.064896 53207.410156 131.072693 30624.210938 135.0439 189370.984375 136.051697 65114.460938 147.672394 12100.070312 147.676498 11044.599609 147.696701 18910.519531 147.703598 13907.839844 151.075302 2687550.75 152.078506 11176.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013935255 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homo sildenafil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30) INCHIAUX=MJEXYQIZUOHDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935255 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935255 SCANS=1474 52.9175 17363.910156 52.918701 11526.110352 52.919998 10612.269531 113.106697 10393.389648 489.227814 533310.375 490.230011 21820.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013935256 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homo sildenafil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30) INCHIAUX=MJEXYQIZUOHDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935256 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935256 SCANS=1475 57.056801 50189.628906 58.064602 365631.6875 58.068199 19938.359375 71.072304 15972.759766 72.080101 268255.46875 84.080101 19584.099609 99.091003 224659.34375 111.091003 19845.609375 112.098801 27277.050781 113.106598 610668.6875 114.114403 354850.34375 177.068497 25081.839844 311.150391 16233.330078 489.227997 197563.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013935257 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homo sildenafil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30) INCHIAUX=MJEXYQIZUOHDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935257 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935257 SCANS=1476 56.049 63010.488281 57.056801 142373.3125 58.064701 870837.5625 58.068199 45872.378906 70.064598 58466.339844 71.072403 97143.820312 72.0802 1499593.75 72.084999 68079.882812 84.0802 95415.703125 98.083298 44088.089844 99.091103 706265.375 111.091103 38228.210938 113.106796 806377.9375 114.114601 230685.296875 283.118805 70063.1875 311.150208 53663.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013935258 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homo sildenafil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30) INCHIAUX=MJEXYQIZUOHDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935258 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935258 SCANS=1477 44.049099 68240.1875 56.049 111839.742188 57.056801 123868.953125 58.064602 608648.875 70.064598 110275.140625 71.072403 118347.0625 72.0802 2069855.75 72.084999 101026.828125 84.067703 34269.191406 84.0802 136850.1875 98.083298 59915.660156 99.091103 638745.875 113.106697 315685.375 283.118896 121437.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013935259 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homo sildenafil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30) INCHIAUX=MJEXYQIZUOHDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935259 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935259 SCANS=1478 42.033501 51228.960938 44.049099 133345.5 56.049 166172.34375 57.0569 96479.820312 58.064701 482065.53125 70.064598 191589.6875 71.072502 114831.859375 72.0802 2367472.75 72.084999 109535.8125 84.067703 44567.621094 84.0802 159963.609375 98.083298 71448.09375 99.091103 521087.90625 113.106796 126198.320312 166.097 42504.050781 254.079498 38739.039062 255.123596 38306.828125 283.118713 74162.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013935260 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homo sildenafil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30) INCHIAUX=MJEXYQIZUOHDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935260 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935260 SCANS=1479 42.033501 92402.929688 44.049099 217679.71875 56.049 238464.34375 57.0569 87251.101562 58.064701 429170.5625 70.064598 276476.84375 71.072502 113706.648438 72.080299 2683971.5 72.084999 123804.820312 72.087196 40106.621094 84.067703 59126.539062 84.0802 158701.84375 98.083298 72821.210938 99.091103 425906.40625 113.106796 56037.410156 154.060699 39492.589844 166.097 43512.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013935261 PEPMASS=489.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Homo sildenafil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30) INCHIAUX=MJEXYQIZUOHDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935261 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935261 SCANS=1480 58.0648 752243.125 70.064796 191488.65625 71.072601 132215.765625 72.080399 2583538.25 84.080399 170632.5625 98.083504 83854.867188 99.091301 900609.0 113.106903 817369.875 114.114799 283488.0 283.118805 375245.8125 299.1138 83941.273438 311.150208 180076.453125 489.227692 1064001.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935262 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935262 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935262 SCANS=1481 52.917 4422.049805 52.917702 7261.430176 52.918201 3332.0 52.918598 4685.419922 52.919201 9123.360352 52.919701 5674.799805 52.9202 2101.01001 67.053802 1262.140015 69.069603 6870.370117 84.0802 61687.621094 86.095901 43865.941406 112.068001 3636.26001 112.075203 109620.742188 113.059196 1783.47998 115.054802 9423.349609 135.033096 1949.319946 135.043594 153619.90625 143.048706 4734.209961 150.091003 9963.099609 151.098602 11842.379883 171.043793 8126.169922 173.059204 42630.371094 201.054199 2124380.0 203.069305 6953.470215 215.1064 10009.200195 254.111603 6859.490234 284.945801 2817.919922 286.143585 5898980.5 287.147003 1903.599976 287.349915 3391.399902 END IONS BEGIN IONS TITLE=CCMSLIB00013935263 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935263 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935263 SCANS=1482 41.0383 13807.209961 69.069504 140086.515625 70.064796 6689.52002 84.080299 156219.84375 86.096001 149394.0 112.075302 435158.28125 114.091003 11098.730469 115.054001 115520.078125 117.069504 8994.519531 134.0961 24384.880859 135.043701 1254542.75 143.048798 225309.203125 145.064606 7796.589844 150.091003 41830.71875 151.098801 109865.59375 159.043701 68117.203125 161.059296 16779.390625 171.043701 241351.40625 173.059402 217561.453125 185.095901 29853.640625 189.054398 7624.149902 201.054398 4423069.5 203.069702 6010.819824 215.1064 21660.759766 218.117096 7998.609863 254.111893 6200.160156 286.143799 473234.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935264 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935264 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935264 SCANS=1483 41.038502 47195.789062 69.069702 327996.875 84.080597 118216.148438 86.096199 107053.78125 112.0756 224522.625 115.0541 1274829.5 117.069702 77235.109375 135.044006 1491151.875 143.049103 1206022.125 145.064697 50424.03125 151.099106 136487.21875 159.044098 242501.453125 171.044006 827162.0 173.059692 319074.65625 201.054703 2177775.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935265 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935265 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935265 SCANS=1484 41.038399 72389.898438 50.015301 3096.389893 51.022999 6781.069824 52.9174 6130.240234 52.918301 9804.070312 52.919498 9208.650391 55.0177 16698.75 55.0541 3285.330078 56.049301 5821.649902 63.023201 4633.209961 65.038597 3884.120117 67.054001 19049.990234 69.069702 273551.625 70.028603 5032.609863 70.064903 11733.370117 77.038399 40483.910156 79.017799 4280.759766 79.054001 76802.460938 80.049301 6608.890137 81.057098 28179.320312 84.080597 78105.65625 86.096199 62464.648438 89.038597 5889.589844 91.054001 17892.730469 94.064903 5376.359863 95.048897 67851.328125 103.0541 102478.15625 105.033302 42548.789062 105.044403 7570.899902 107.048897 4357.919922 109.0522 6207.370117 112.0756 54639.25 114.046501 6750.52002 114.748802 3059.550049 115.0541 3511363.25 117.033401 10346.240234 117.069702 117204.9375 122.096199 29849.619141 127.0541 24269.089844 129.069702 8340.099609 131.049103 24703.330078 133.064606 7275.319824 134.096405 18512.449219 135.0439 1180046.0 136.0755 5961.140137 143.048996 1476817.125 145.064697 65059.859375 150.091202 24462.0 151.099106 73589.71875 155.060394 9669.230469 157.064499 5097.52002 157.101395 4683.419922 159.044006 244659.890625 161.059692 29689.0 171.044006 583240.9375 172.051697 5962.790039 173.059692 143286.875 185.096207 2849.870117 189.055099 5013.390137 201.054596 432671.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013935266 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935266 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935266 SCANS=1485 41.0383 82995.328125 41.040401 5045.629883 50.014999 4850.069824 51.022598 25862.810547 52.9175 9451.589844 52.918201 7213.930176 52.919102 4523.330078 52.919998 7276.75 55.017502 19507.779297 55.053902 4889.660156 56.012798 2397.649902 56.049099 7867.049805 63.0229 7089.850098 65.0382 16744.439453 67.053802 22464.710938 69.069397 141947.9375 69.074097 4953.029785 70.028397 6024.700195 70.064697 9781.740234 77.038101 122906.0 77.043198 3567.429932 79.017403 6610.029785 79.053703 116587.757812 80.049004 21836.220703 81.056801 37091.078125 82.064697 2142.310059 84.080299 49166.730469 86.095901 34048.050781 89.038101 51954.671875 91.053703 42727.441406 94.064598 9651.570312 95.048599 202719.9375 95.072304 4131.359863 101.038101 3524.199951 102.046402 2502.110107 103.053703 181672.875 105.032997 100626.28125 105.044197 24908.669922 107.048599 4818.169922 108.080597 2738.959961 109.051804 3246.850098 112.075302 9570.919922 113.038803 2048.129883 114.046097 10621.75 114.748199 5507.959961 115.053703 5039435.0 115.360298 5630.160156 116.0616 6049.910156 117.032898 19614.679688 117.069298 71047.40625 122.095901 34849.949219 127.053703 28992.119141 128.061401 4270.189941 129.069305 7888.830078 131.048798 19177.330078 133.064301 10937.419922 134.095993 13474.5 135.043594 664530.6875 136.075195 4600.169922 142.040802 2713.72998 143.048706 805879.0625 144.056 3856.399902 145.064301 42384.21875 150.090897 19956.929688 151.098801 19674.689453 155.060104 8084.319824 159.043594 103079.0 161.059402 13099.370117 171.043594 170864.765625 172.051407 6668.319824 173.059296 33981.761719 201.054306 45441.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013935267 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935267 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935267 SCANS=1486 41.0383 86171.78125 41.040298 5408.5 42.0336 4192.430176 50.0149 8638.030273 51.022598 77791.453125 51.025501 3796.879883 52.917599 6732.680176 52.918701 12105.830078 52.919701 6297.569824 53.0019 3119.149902 53.0382 3987.139893 55.017502 20744.550781 55.053902 5731.609863 56.012699 6473.660156 56.049099 9433.730469 62.014999 3136.590088 63.022598 19849.660156 65.038101 74319.421875 67.041298 4033.97998 67.053802 22569.189453 69.069397 60439.480469 70.028397 5969.109863 70.064697 8025.700195 75.022598 5899.97998 77.038101 207547.75 77.043297 7259.580078 79.017502 5943.129883 79.053703 93145.179688 80.049004 39127.28125 81.056801 27392.570312 84.080299 29101.660156 86.095901 16438.679688 89.038101 273066.78125 89.044701 7637.169922 91.053703 67293.546875 94.064598 11883.320312 95.048599 331327.5625 101.038101 9743.990234 102.046097 6295.180176 103.053703 174475.90625 105.032997 109582.640625 105.044296 41542.660156 107.048401 3351.340088 114.045998 15011.910156 114.748703 7965.0 115.053703 5422737.5 115.360298 7036.660156 116.061501 9408.80957 117.032997 13966.889648 117.069298 29025.359375 119.048698 4414.740234 122.095901 25461.710938 126.046204 5509.870117 127.053703 22967.759766 128.061493 7718.140137 129.069305 3885.600098 131.048798 9509.919922 132.056396 5618.27002 133.064301 6759.370117 134.0961 8228.330078 135.043594 284491.3125 142.040894 3286.26001 143.048706 265072.5 145.064301 24138.789062 150.090805 11075.540039 155.060303 4579.580078 159.043594 26148.400391 161.059494 3590.330078 171.043594 34150.339844 172.051407 3746.5 173.059494 6137.359863 201.054901 2836.949951 END IONS BEGIN IONS TITLE=CCMSLIB00013935268 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Piperine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935268 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935268 SCANS=1487 50.014999 12257.830078 51.022701 96750.382812 55.017601 13511.929688 56.049301 5549.709961 62.015099 7965.379883 63.022701 88386.59375 65.0383 153937.15625 67.054001 15465.839844 69.069603 142567.0625 70.064903 8915.530273 75.022697 19381.199219 77.0383 125770.359375 79.054001 57328.429688 80.049301 24371.630859 81.057098 18618.759766 84.080498 52606.359375 86.096199 42026.171875 87.022797 11217.269531 89.0383 470650.3125 91.054001 41991.75 94.064903 7013.740234 95.048897 169415.546875 102.046402 5278.669922 103.054001 95251.578125 105.033302 51120.0 105.044502 21631.240234 112.0755 57288.429688 113.038597 5537.649902 114.046402 23040.050781 115.054001 3506601.0 117.033302 8090.149902 117.069603 55710.5 122.096199 20435.490234 127.0541 17280.589844 131.048996 13449.099609 132.056793 5831.379883 133.064499 5328.75 134.096405 13336.919922 135.0439 725663.5 143.048996 759419.375 145.064697 38721.199219 147.666107 18508.550781 147.673904 14809.740234 147.679001 16370.070312 147.6978 25870.210938 147.705505 13908.80957 147.710693 9009.879883 150.091202 17589.759766 151.099106 49220.449219 155.060394 6176.959961 159.044006 140119.125 161.059692 20798.119141 171.044006 405885.0 173.059601 129156.117188 185.096207 4911.72998 189.054901 7763.310059 201.054596 768312.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013935269 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxy-DL-tryptophan_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(CC1=CNC2=CC=C(O)C=C12)C(O)=O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935269 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935269 SCANS=1488 52.918201 8328.179688 52.919102 8190.009766 160.075699 13399.269531 162.054596 52559.480469 175.086899 5652.899902 204.065399 472341.0625 221.091995 6643.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013935270 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxy-DL-tryptophan_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(CC1=CNC2=CC=C(O)C=C12)C(O)=O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935270 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935270 SCANS=1489 132.080597 5323.990234 134.059692 54135.851562 148.074997 7452.439941 158.060196 5831.029785 160.075394 57400.140625 162.054703 267897.71875 175.086395 11091.919922 186.055206 21340.369141 204.065506 88927.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935271 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxy-DL-tryptophan_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(CC1=CNC2=CC=C(O)C=C12)C(O)=O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935271 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935271 SCANS=1490 52.918201 3727.75 52.918999 12210.219727 106.064697 20784.039062 115.053703 13800.719727 117.056602 7866.109863 130.064499 5808.5 131.048492 9410.129883 132.0802 13672.230469 134.059402 186241.875 146.059799 12885.530273 148.074997 10592.669922 158.059402 30311.869141 159.067398 29844.980469 160.075195 29976.410156 162.054398 95866.039062 186.054001 11953.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013935272 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxy-DL-tryptophan_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(CC1=CNC2=CC=C(O)C=C12)C(O)=O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935272 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935272 SCANS=1491 52.9174 6977.649902 52.918999 13351.490234 52.919899 5374.560059 79.053802 9104.450195 103.053802 15277.929688 106.064499 46191.621094 107.0485 23830.330078 115.053703 26583.400391 116.049103 9407.400391 117.056602 16573.390625 130.064697 24703.099609 131.048599 26664.300781 132.080505 4989.379883 133.051605 17939.769531 134.059402 155575.140625 146.059494 17756.800781 148.074997 4989.470215 158.059402 24354.949219 159.0672 44586.378906 160.074799 5498.169922 162.054504 9029.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013935273 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxy-DL-tryptophan_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(CC1=CNC2=CC=C(O)C=C12)C(O)=O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935273 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935273 SCANS=1492 52.917801 17420.019531 52.919899 9044.580078 79.053596 13537.719727 91.053802 5534.649902 95.0485 20313.300781 103.053703 34707.769531 106.064598 35748.859375 107.048698 39669.820312 115.053703 24144.320312 116.049103 8907.69043 117.056801 18830.710938 118.064301 4630.430176 130.064606 35443.578125 131.048492 27991.970703 133.051498 26561.460938 134.059494 60548.660156 144.055695 5987.419922 146.059296 21329.710938 158.059601 11469.330078 158.846802 2438.48999 159.067505 22735.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013935274 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxy-DL-tryptophan_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(CC1=CNC2=CC=C(O)C=C12)C(O)=O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935274 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935274 SCANS=1493 52.9179 15125.019531 52.9198 9300.259766 77.0382 8644.150391 78.045998 2524.409912 79.053596 17249.419922 89.038002 15363.400391 91.053802 11425.419922 95.048599 42715.128906 103.053703 41194.328125 104.048897 7506.109863 105.056999 4169.740234 106.064598 15529.969727 107.048698 26102.339844 115.053497 19567.800781 116.049202 7751.779785 117.056801 15389.509766 118.064301 4279.379883 130.064499 32592.730469 131.048492 23336.839844 133.051498 19356.300781 134.059402 20166.460938 146.059906 14187.519531 158.059494 2758.840088 159.0672 4165.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013935275 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5-Hydroxy-DL-tryptophan_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(CC1=CNC2=CC=C(O)C=C12)C(O)=O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935275 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935275 SCANS=1494 51.022598 10115.290039 65.0383 3454.899902 77.038101 10839.919922 79.053802 4578.25 89.038101 10292.370117 91.053902 7033.359863 95.0485 27616.539062 103.053596 14157.339844 106.064499 14338.490234 107.049103 6659.540039 115.053703 13023.19043 117.056503 11511.790039 130.064697 18949.169922 131.048492 10207.080078 133.051498 8926.009766 134.059402 66150.640625 146.059494 7640.910156 147.669495 17208.150391 147.679596 23480.539062 147.700104 20380.820312 147.705902 2926.610107 147.7108 5403.759766 148.075195 4970.830078 158.059402 11875.910156 159.0672 13527.139648 162.054398 7231.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013935276 PEPMASS=360.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enrofloxacin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O INCHI=InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) INCHIAUX=SPFYMRJSYKOXGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935276 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935276 SCANS=1495 52.917099 13216.669922 52.918598 15011.049805 52.919601 6857.419922 245.108307 15401.839844 316.181885 391730.5 317.184692 15243.339844 342.162994 5395.529785 360.1716 1717117.0 361.174896 95444.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013935277 PEPMASS=360.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enrofloxacin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O INCHI=InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) INCHIAUX=SPFYMRJSYKOXGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935277 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935277 SCANS=1496 44.049301 4653.160156 48.694199 240.139999 50.050598 235.860001 52.917301 10043.589844 52.918598 11560.55957 52.919201 232.119995 52.9198 2855.929932 56.049301 1326.689941 70.064903 2600.76001 72.080498 76149.476562 72.087196 341.720001 84.080498 25577.990234 86.0961 19050.230469 96.080399 438.359985 98.096199 12836.370117 99.091499 2163.590088 99.104103 2290.040039 113.107101 1017.419983 135.047897 857.049988 154.662094 716.48999 154.676102 1691.98999 163.066299 2195.969971 187.858505 259.5 189.081696 675.590027 203.061401 15027.200195 203.096603 768.650024 204.069199 29082.279297 205.076004 907.25 216.068604 300.429993 217.076202 1150.48999 217.113297 2309.899902 219.092697 3559.110107 225.102905 1248.829956 227.0979 1487.619995 229.077301 399.899994 231.092804 34764.71875 232.096497 1037.540039 239.117203 231.940002 245.108398 381208.25 246.111694 12612.040039 257.108185 5649.899902 259.124603 899.219971 260.119812 1213.77002 267.140289 278.76001 268.144409 2342.889893 273.139893 2906.649902 275.142395 1273.160034 285.127594 2217.889893 286.098999 2521.310059 286.134796 363.48999 287.143494 2130.76001 288.150696 17539.859375 288.185913 372.850006 294.160095 832.210022 296.175598 5335.379883 314.129089 1109.550049 314.166412 36815.808594 315.1698 1271.73999 316.142487 243.050003 316.182098 765481.75 316.234314 264.109985 317.184998 41046.371094 340.165802 313.100006 342.161499 61251.679688 343.165588 3026.110107 360.171814 481453.15625 360.219696 579.909973 361.174988 26353.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013935278 PEPMASS=360.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enrofloxacin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O INCHI=InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) INCHIAUX=SPFYMRJSYKOXGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935278 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935278 SCANS=1497 44.049301 41524.308594 52.9189 17422.859375 56.049198 17426.539062 70.064796 26354.369141 72.080399 237295.28125 84.080399 193306.078125 86.0961 44072.921875 98.0961 20414.949219 189.0457 16736.220703 203.061295 124890.351562 204.069107 180742.625 205.076096 20493.449219 217.077194 19145.130859 229.077103 15394.44043 231.092697 72222.296875 245.108398 619434.5 246.111496 24147.820312 257.108307 30346.949219 285.127289 15528.959961 286.099396 91084.6875 314.160889 32900.960938 316.182098 101681.328125 342.161407 36174.398438 360.171906 220273.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935279 PEPMASS=360.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enrofloxacin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O INCHI=InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) INCHIAUX=SPFYMRJSYKOXGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935279 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935279 SCANS=1498 42.0336 25144.759766 44.049198 82313.65625 56.049198 45222.089844 57.056999 28922.560547 58.0648 27081.099609 70.064796 125404.453125 72.080399 194694.5 84.080399 240508.625 86.0961 39835.480469 135.047607 33491.851562 136.055405 34909.589844 147.666199 10695.44043 147.676407 15030.799805 147.6828 10034.389648 147.686905 25291.029297 147.697205 13482.25 147.704895 13711.040039 148.055496 11883.349609 154.065598 21517.390625 163.066406 14376.419922 169.075806 16383.969727 174.071503 11549.980469 175.065994 13739.639648 176.050507 11133.780273 176.074203 44666.089844 184.062698 14954.620117 188.0504 9683.040039 189.0457 86734.40625 189.082108 25630.460938 190.052902 10562.480469 191.061203 11795.219727 202.066193 23924.490234 203.061401 217528.390625 204.069107 162009.265625 205.076599 36267.011719 215.061401 16049.669922 216.069305 20352.720703 217.040695 34111.859375 217.077194 25541.490234 217.1138 9585.480469 225.102203 10228.30957 229.077103 40067.261719 231.092804 38038.519531 235.051407 14035.610352 243.056503 40547.679688 245.108505 229309.90625 257.108307 11756.679688 258.067413 26820.699219 271.075409 13576.719727 285.127502 10092.769531 286.098694 136366.28125 300.114288 11268.730469 360.172211 23425.900391 END IONS BEGIN IONS TITLE=CCMSLIB00013935280 PEPMASS=360.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enrofloxacin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O INCHI=InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) INCHIAUX=SPFYMRJSYKOXGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935280 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935280 SCANS=1499 42.0336 321326.375 44.049198 523667.09375 56.049198 349283.15625 57.056999 168852.90625 58.0648 174751.265625 70.064796 1054444.25 72.080399 580985.9375 84.080399 801584.3125 86.0961 148317.046875 109.044502 92188.898438 116.049103 78718.53125 134.059692 94354.609375 135.047607 275688.53125 136.055405 229005.84375 148.055405 224889.484375 154.065308 182941.234375 155.059998 76019.570312 156.067902 142801.65625 161.050507 74137.046875 169.075806 146796.625 172.055405 88656.070312 174.057999 100281.578125 174.071503 132366.953125 175.066299 196937.75 176.050507 95171.523438 176.074203 369756.84375 182.083694 80262.03125 184.062698 82888.921875 187.066299 102866.257812 189.0457 712688.375 189.081894 124938.679688 190.052597 71052.703125 201.058395 73649.828125 202.065994 210423.84375 203.061401 1101309.875 204.068802 317039.375 205.076797 159703.828125 215.024994 285714.96875 215.061401 125082.5625 217.040695 290907.375 217.076996 70713.453125 229.077194 159105.65625 231.092697 71479.351562 235.0513 88759.859375 243.056396 301903.875 245.108398 357292.375 258.067291 96616.179688 271.075195 139500.890625 286.098694 175534.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013935281 PEPMASS=360.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enrofloxacin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O INCHI=InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) INCHIAUX=SPFYMRJSYKOXGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935281 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935281 SCANS=1500 42.0336 428193.5 44.049198 480617.8125 56.049198 339746.96875 57.056999 109676.148438 58.0648 147112.765625 70.064796 740266.5625 72.080399 273766.0 84.080399 382820.375 89.0382 93938.859375 109.044502 143841.34375 115.053902 91464.179688 116.049103 128620.703125 134.039795 166451.078125 134.059692 117246.929688 135.047607 336340.4375 136.055298 142534.234375 147.047607 102667.070312 148.055405 437798.78125 154.065094 224673.90625 155.059998 141304.875 156.067902 183925.15625 161.050598 153030.625 162.034698 100632.453125 169.075897 123193.59375 172.055496 155276.203125 174.034805 138631.796875 174.058105 123517.890625 174.071503 145413.890625 175.066406 264707.5625 176.050507 89627.992188 176.074203 268866.03125 180.045395 170714.40625 187.066406 126823.9375 188.014099 80140.851562 189.0457 477639.5 189.082001 78054.8125 202.066101 147812.171875 203.061401 733841.0 204.068405 92477.703125 215.024994 383290.78125 215.0616 99749.007812 217.040802 168486.3125 229.077103 92345.039062 243.056503 85006.859375 245.108398 81696.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013935282 PEPMASS=360.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Enrofloxacin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O INCHI=InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) INCHIAUX=SPFYMRJSYKOXGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935282 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935282 SCANS=1501 56.049198 184522.359375 70.064903 462932.9375 72.080498 565956.375 84.080498 630820.0 134.039795 174695.09375 135.047607 228187.203125 148.055496 303682.09375 154.065201 178145.8125 176.074203 178479.3125 189.0457 343592.375 203.061401 793961.8125 204.069107 517216.96875 215.024994 146049.203125 217.040695 145215.9375 229.077103 145048.28125 231.092697 206461.046875 243.056396 190243.375 245.108398 1786512.375 286.098602 548446.6875 316.182098 379229.78125 360.171814 1389596.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935283 PEPMASS=297.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flunixin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=NC=CC=C1C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) INCHIAUX=NOOCSNJCXJYGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935283 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935283 SCANS=1502 41.010201 2694.73999 43.487801 1534.439941 44.465302 1766.609985 47.790001 2864.050049 49.0135 2307.25 52.5397 2315.719971 52.916801 11763.669922 52.917301 2496.899902 52.917999 15531.299805 52.918701 4414.899902 52.919399 11919.849609 53.366001 2083.149902 54.438801 2001.400024 55.2201 2529.340088 57.982899 2166.540039 76.613503 1905.569946 84.843803 2059.72998 101.026497 2004.349976 103.802299 2623.129883 107.956703 1560.829956 130.184494 2121.610107 132.172195 1595.390015 135.093307 2500.580078 149.820007 1995.959961 154.661194 2036.890015 154.675598 1688.459961 159.469696 2378.030029 195.995697 17070.419922 202.044006 1608.97998 238.0065 12859.669922 257.072296 12368.339844 264.050415 3841.030029 265.195404 2521.550049 277.078491 72177.828125 279.041107 3784.540039 279.07431 818860.9375 279.231903 8844.05957 280.076996 4157.279785 281.050293 1670.640015 295.8125 6627.899902 296.076111 3959.330078 297.048004 2955.030029 297.084808 12602524.0 297.123993 1512.209961 297.2034 3400.560059 298.087891 293269.75 298.365204 8518.150391 299.061401 5535.359863 END IONS BEGIN IONS TITLE=CCMSLIB00013935284 PEPMASS=297.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flunixin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=NC=CC=C1C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) INCHIAUX=NOOCSNJCXJYGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935284 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935284 SCANS=1503 257.072205 177077.21875 259.06781 93025.609375 277.078613 194731.921875 279.074097 5466318.5 280.077301 124943.59375 297.084808 2752980.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935285 PEPMASS=297.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flunixin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=NC=CC=C1C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) INCHIAUX=NOOCSNJCXJYGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935285 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935285 SCANS=1504 159.041504 135953.421875 210.078705 443463.84375 211.066406 213628.390625 239.061493 392532.09375 257.072205 123396.710938 259.067688 741779.0625 264.050415 1304650.25 279.074005 5526162.0 280.077087 135135.625 297.084595 139460.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013935286 PEPMASS=297.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flunixin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=NC=CC=C1C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) INCHIAUX=NOOCSNJCXJYGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935286 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935286 SCANS=1505 96.044296 138041.6875 109.0448 860678.25 139.0354 124721.398438 147.035294 70080.242188 159.041595 684171.5625 181.076096 258563.171875 182.083801 210486.09375 184.055801 411143.71875 191.060394 105844.210938 192.068207 73004.007812 209.071106 219558.5625 210.058594 88283.320312 210.078903 816304.4375 211.066605 434255.78125 219.055405 64891.921875 231.072906 169994.203125 234.052795 74940.617188 236.055695 408504.125 239.0616 477850.4375 241.057297 115762.179688 251.079193 46835.800781 259.067902 687504.5625 264.050598 2535850.25 265.053711 52725.410156 277.058014 48390.289062 279.074097 1315608.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935287 PEPMASS=297.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flunixin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=NC=CC=C1C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) INCHIAUX=NOOCSNJCXJYGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935287 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935287 SCANS=1506 96.044296 348578.59375 109.044701 4131848.5 139.035294 360624.09375 140.049393 238550.34375 147.035294 404453.6875 159.041595 944878.5625 181.076004 1238312.25 182.083694 360917.71875 184.055801 989262.875 186.058701 303065.6875 191.060394 233324.0625 209.071106 652578.6875 210.058395 319727.1875 210.078995 506918.59375 211.066498 555103.9375 236.055603 1888134.75 239.0616 290021.3125 259.067902 253567.609375 264.050598 2163169.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935288 PEPMASS=297.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flunixin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=NC=CC=C1C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) INCHIAUX=NOOCSNJCXJYGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935288 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935288 SCANS=1507 78.033501 246995.875 83.028801 617549.8125 89.0383 257210.78125 96.044098 438653.78125 99.022598 532307.6875 109.044502 7126967.0 119.0289 531887.9375 137.039505 234649.984375 139.035202 304622.3125 140.049301 1259625.5 147.035095 651287.875 154.064896 378517.625 157.044693 271985.0 159.041595 414678.4375 164.049301 397194.5 167.060196 477706.40625 180.067993 284344.40625 181.075897 2095370.625 184.055695 1058070.375 186.058701 989704.375 189.038406 327030.59375 209.045502 298117.875 209.070999 680350.5625 210.058701 466670.375 211.066406 298543.5625 217.057205 526644.25 235.047897 372713.0625 236.055603 1825776.875 264.05069 601999.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935289 PEPMASS=297.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flunixin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1NC1=NC=CC=C1C(O)=O)C(F)(F)F INCHI=InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) INCHIAUX=NOOCSNJCXJYGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935289 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935289 SCANS=1508 83.028801 987855.0 89.0383 299950.8125 99.022598 651899.9375 109.044601 3151286.75 140.049301 866842.125 159.041595 505261.25 181.075897 914959.6875 184.055603 616574.5625 186.058701 324199.15625 209.071106 419261.9375 210.078796 658406.8125 211.066498 479367.53125 236.055603 1346746.25 239.0616 572460.875 259.067902 1025069.5 264.05069 3405126.25 279.074188 5056662.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935290 PEPMASS=352.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meloxicam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=CC=CC=C2S1(=O)=O INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19) INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935290 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935290 SCANS=1509 52.916801 5791.069824 52.917599 5873.390137 52.9184 7664.359863 52.919102 9043.650391 52.919899 1653.630005 59.990299 1330.939941 101.059402 5551.379883 115.023903 1635.540039 115.031898 2539531.75 116.035202 27647.449219 127.031998 1414.930054 141.0112 715600.875 142.014206 7971.040039 154.662201 1260.52002 154.676407 1210.48999 182.038803 2406.360107 184.053406 104317.640625 185.056595 1019.97998 194.026596 15711.459961 265.010315 1225.060059 334.031189 1483.949951 352.042206 343929.5 353.0448 19159.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013935291 PEPMASS=352.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meloxicam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=CC=CC=C2S1(=O)=O INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19) INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935291 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935291 SCANS=1510 42.0336 3566.949951 44.049301 5636.589844 44.979301 1711.969971 52.916801 6443.470215 52.917599 976.830017 52.918301 6499.899902 52.919102 10627.910156 52.9198 938.48999 59.990398 2267.169922 73.010399 12348.509766 88.021202 4591.669922 101.059502 4059.530029 114.725899 1611.030029 115.0242 1249.150024 115.032097 3051602.25 115.3396 1478.839966 116.015999 1828.329956 116.0354 34877.089844 127.032204 12839.240234 137.005493 3627.879883 141.011398 1039585.25 142.014404 14522.919922 153.000305 25295.210938 154.661499 2324.810059 154.676804 964.01001 156.059006 3526.840088 164.016205 10093.410156 182.037903 5264.75 184.053696 44140.261719 194.026901 32622.699219 210.022003 10850.450195 249.014404 1012.359985 265.010101 6068.700195 352.042297 2820.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013935292 PEPMASS=352.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meloxicam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=CC=CC=C2S1(=O)=O INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19) INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935292 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935292 SCANS=1511 42.0336 9262.040039 44.049198 8477.139648 44.979198 7404.680176 52.916801 5143.220215 52.917702 8245.679688 52.918301 7188.569824 52.919201 6138.839844 52.9198 1602.589966 58.0285 1456.5 59.990398 2018.530029 73.0103 85446.070312 88.021202 29472.660156 109.0103 7027.180176 113.016602 7841.27002 114.000603 4106.689941 115.023903 1444.880005 115.032097 2831357.75 115.3396 1864.359985 116.0354 29958.769531 127.032204 11604.80957 137.005402 12558.230469 141.011505 993567.375 142.014496 15442.459961 146.059799 1605.01001 153.000305 56384.390625 164.016296 14854.950195 168.995407 7265.839844 184.053894 2908.26001 194.0271 4914.540039 210.021805 12969.639648 265.010803 2613.550049 END IONS BEGIN IONS TITLE=CCMSLIB00013935293 PEPMASS=352.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meloxicam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=CC=CC=C2S1(=O)=O INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19) INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935293 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935293 SCANS=1512 42.0336 10806.629883 44.049198 7561.52002 44.979099 33353.691406 52.916698 1867.359985 52.917702 4227.379883 52.919201 2097.139893 56.049198 7670.060059 58.0285 3191.25 59.9902 2860.449951 70.028397 3436.449951 73.0103 344993.90625 74.013802 2800.570068 86.005699 1818.119995 88.021202 98035.703125 91.053596 2301.300049 95.049103 1725.130005 97.010399 5991.779785 105.033302 4747.149902 109.010399 23978.109375 113.016502 15613.820312 114.000603 21018.519531 114.7248 2153.77002 115.032097 2400139.0 115.340599 2036.099976 116.0354 28385.710938 125.005402 5955.77002 127.032097 7404.060059 137.005402 13035.75 141.011505 795921.375 142.014496 10632.719727 146.059692 5656.330078 147.660706 2398.689941 147.667007 11168.719727 147.673706 10336.980469 147.681198 18316.220703 147.689102 25779.900391 147.699097 16178.650391 147.707596 9719.019531 153.000305 54145.109375 164.016205 10889.669922 168.9953 14418.889648 210.0215 4527.029785 END IONS BEGIN IONS TITLE=CCMSLIB00013935294 PEPMASS=352.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meloxicam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=CC=CC=C2S1(=O)=O INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19) INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935294 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935294 SCANS=1513 42.0336 28810.609375 44.049198 22771.779297 44.979099 224490.84375 56.049198 36192.851562 70.028397 32079.089844 73.0103 1570865.875 88.021202 383311.90625 95.048798 20218.220703 97.0103 44889.550781 105.033203 21960.490234 109.010399 80364.109375 113.016602 50732.5 114.000603 76939.039062 115.032097 3689947.0 116.0354 42465.359375 125.005402 22913.949219 137.005402 21620.339844 141.011505 1043432.875 153.000198 79735.320312 168.995193 22639.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013935295 PEPMASS=352.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meloxicam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=CC=CC=C2S1(=O)=O INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19) INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935295 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935295 SCANS=1514 44.979099 983724.3125 73.0103 4128263.25 88.021202 880216.75 97.0103 141765.125 109.010399 158176.546875 114.000504 141261.5625 115.032097 4290582.5 141.011398 983313.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935296 PEPMASS=352.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Meloxicam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=CC=CC=C2S1(=O)=O INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19) INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935296 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935296 SCANS=1515 59.990002 76003.46875 70.028397 68562.609375 73.0103 2148672.0 88.021202 488492.8125 97.0103 68318.109375 109.010399 100618.257812 113.016602 61509.039062 114.000504 81534.359375 115.032097 7211301.0 116.035301 80698.789062 141.011398 2256180.5 153.000198 146891.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935297 PEPMASS=172.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metronidazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCO)[N+]([O-])=O INCHI=InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 INCHIAUX=VAOCPAMSLUNLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935297 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935297 SCANS=1516 42.033901 2984.899902 45.033199 52645.339844 52.916901 3969.719971 52.9188 15904.129883 56.036598 15287.879883 82.047699 3192.26001 82.0522 62260.179688 98.046997 2329.97998 111.042397 7830.600098 128.045197 2397052.25 172.071594 1494852.25 172.096405 4583.870117 172.132599 5128.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935298 PEPMASS=172.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metronidazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCO)[N+]([O-])=O 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935300 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935300 SCANS=1519 41.025799 11369.780273 42.0336 41072.460938 43.017601 96851.242188 45.033199 200957.203125 52.917198 4584.069824 52.9188 7887.410156 56.036598 120172.070312 57.020599 15397.660156 81.044403 12558.320312 82.0522 1488667.25 83.059998 17836.640625 98.047096 25643.640625 111.042397 132278.34375 128.045197 494604.40625 147.665497 4979.009766 147.673401 4150.839844 147.682907 10537.070312 147.688904 3583.590088 147.695206 6756.890137 147.704803 5385.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013935301 PEPMASS=172.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metronidazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCO)[N+]([O-])=O INCHI=InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 INCHIAUX=VAOCPAMSLUNLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935301 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935301 SCANS=1520 41.025799 49392.601562 42.0336 156046.6875 43.017601 121980.546875 45.033199 186545.09375 56.036598 72483.492188 81.044296 42716.28125 82.0522 1392624.625 83.059998 22302.859375 111.042397 69373.257812 128.045105 55158.960938 147.684204 32293.699219 147.694397 19536.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013935302 PEPMASS=172.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metronidazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCO)[N+]([O-])=O INCHI=InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 INCHIAUX=VAOCPAMSLUNLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935302 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935302 SCANS=1521 41.025799 137055.296875 42.0336 542521.1875 42.035801 20560.609375 43.017601 210139.09375 45.033199 249552.40625 54.033501 32485.560547 56.036598 75702.851562 81.044296 139584.125 82.0522 1368872.875 83.059898 32327.740234 111.042297 34008.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013935303 PEPMASS=172.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metronidazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC=C(N1CCO)[N+]([O-])=O INCHI=InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 INCHIAUX=VAOCPAMSLUNLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935303 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935303 SCANS=1522 41.025799 162027.53125 42.0336 718647.0625 42.035801 26526.650391 43.017601 202849.046875 45.033199 169283.84375 52.917999 18062.859375 54.033501 65777.257812 56.036598 37967.128906 81.044403 172235.78125 82.0522 599151.5625 83.059898 22177.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013935304 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paracetamol; Acetaminophen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935304 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935304 SCANS=1523 40.0 4.36 40.0014 4.33 40.002102 4.02 40.007198 5.53 40.009499 4.12 40.017799 8.66 40.0289 4.37 40.030701 4.14 40.032001 4.47 40.034801 4.89 40.0378 4.92 40.042099 4.27 40.052898 4.21 40.062401 5.49 40.063801 4.9 40.0658 4.41 40.069698 4.7 40.071999 4.34 40.0742 4.31 40.075901 3.99 40.077599 4.77 40.0811 4.87 40.0849 4.26 40.088402 4.4 40.093899 4.83 40.098701 4.43 40.102501 4.1 40.104 4.66 40.114399 4.36 40.1171 5.0 40.1189 3.78 40.123402 4.61 40.138901 10.24 40.141602 4.27 40.147598 5.01 40.157902 4.54 40.162498 5.44 40.164501 4.86 40.166401 9.87 40.1698 5.21 40.1782 4.7 40.182098 4.72 40.186699 4.77 40.194302 3.93 40.194599 4.72 40.197498 5.42 40.214298 4.38 40.214699 4.51 40.219299 6.07 40.220699 3.87 40.227798 4.08 40.2313 4.26 40.2341 9.51 40.236198 4.63 40.237099 4.63 40.237598 3.73 40.237999 4.26 40.240398 8.51 40.240898 8.45 40.243099 4.72 40.244598 4.66 40.248001 3.93 40.2505 5.22 40.252998 5.35 40.255699 4.11 40.2603 4.11 40.2607 3.39 40.262001 4.37 40.262699 8.72 40.264702 3.86 40.265598 3.9 40.271801 5.06 40.274601 4.28 40.2757 4.32 40.276901 4.39 40.280102 4.24 40.285099 4.4 40.2887 9.1 40.2948 9.76 40.299702 4.23 40.305698 4.11 40.306599 4.89 40.3111 4.9 40.313 4.19 40.313999 4.5 40.316101 4.39 40.319401 4.37 40.321602 4.43 40.322201 4.14 40.327599 5.15 40.331001 4.25 40.331902 4.17 40.335499 8.73 40.336201 3.64 40.3367 8.8 40.338699 4.01 40.3396 4.64 40.345402 4.53 40.348 4.4 40.349602 5.18 40.351799 5.77 40.353298 4.22 40.356098 4.54 40.3596 4.12 40.364201 4.86 40.3671 4.47 40.369801 3.96 40.379002 4.86 40.391602 4.66 40.394299 4.75 40.397099 4.3 40.398998 3.83 40.400101 4.18 40.402302 4.36 40.403301 5.01 40.408798 5.19 40.41 3.98 40.412201 3.88 40.415298 12.26 40.417198 4.76 40.420601 4.08 40.4216 4.16 40.424999 3.93 40.430199 4.96 40.439201 4.33 40.445999 4.31 40.452202 4.47 40.453098 4.05 40.456402 4.33 40.460899 4.4 40.461102 4.44 40.466702 5.11 40.470798 9.66 40.471699 4.32 40.4772 4.78 40.477901 4.04 40.481499 5.14 40.484798 8.36 40.491501 4.74 40.495098 4.24 40.5075 4.98 40.509499 4.2 40.520802 4.37 40.5238 8.39 40.5261 4.98 40.526901 4.58 40.527599 4.1 40.531399 4.74 40.5345 4.05 40.536701 4.44 40.543598 3.99 40.544998 4.02 40.549702 4.6 40.5508 5.1 40.554401 4.19 40.556099 4.73 40.559399 3.99 40.560799 5.06 40.572601 5.02 40.579102 4.69 40.5858 4.28 40.5886 3.97 40.5909 4.18 40.594898 4.38 40.597099 4.45 40.5989 4.76 40.605 4.27 40.606201 5.45 40.609402 4.15 40.613201 5.44 40.615002 3.9 40.6157 4.32 40.616901 4.72 40.620201 4.36 40.620998 4.36 40.632801 3.72 40.636398 4.63 40.637199 4.4 40.639099 3.87 40.6408 4.64 40.6427 4.72 40.646099 4.04 40.647499 3.75 40.648701 4.08 40.6525 4.01 40.6534 4.61 40.655701 4.83 40.656399 5.27 40.6572 3.89 40.660099 4.79 40.661598 4.65 40.6651 5.14 40.673302 5.49 40.677101 8.71 40.678101 4.65 40.683102 4.26 40.690399 4.34 40.692902 4.01 40.697102 3.93 40.700001 4.83 40.705799 5.13 40.711899 4.25 40.717899 4.23 40.7192 4.84 40.721298 4.18 40.722099 4.77 40.725601 9.1 40.7327 9.5 40.738998 4.78 40.739799 4.58 40.742001 4.53 40.748299 5.07 40.7575 9.47 40.760899 4.41 40.763199 4.86 40.764 4.36 40.7728 4.23 40.775002 4.51 40.777199 4.32 40.780499 4.67 40.7808 4.47 40.7868 4.12 40.790401 4.72 40.790699 4.59 40.7929 4.09 40.799198 8.78 40.801601 4.33 40.815102 5.47 40.8223 4.32 40.8255 4.72 40.832401 4.72 40.8339 8.32 40.838799 5.1 40.843201 8.76 40.847698 4.75 40.851898 4.79 40.852798 3.93 40.856499 4.75 40.858799 4.4 40.859798 4.39 40.861 4.57 40.861801 3.92 40.863701 4.33 40.868198 4.43 40.8769 4.82 40.878399 3.87 40.879902 9.0 40.880501 4.6 40.883301 4.45 40.886101 9.95 40.892601 4.49 40.893501 4.11 40.896301 3.81 40.897202 4.46 40.904301 4.87 40.921799 4.0 40.9263 4.23 40.929798 4.54 40.932301 3.88 40.932999 8.47 40.936199 4.58 40.936901 4.56 40.941399 4.57 40.942101 4.04 40.947399 4.74 40.948898 4.4 40.951 4.91 40.960201 4.49 40.962799 5.01 40.963402 9.05 40.9701 4.58 40.9725 8.9 40.974499 4.2 40.979198 5.09 40.9804 4.35 40.985199 3.62 40.986599 4.43 40.992199 4.05 41.001499 4.11 41.003502 4.57 41.004902 4.38 41.016102 4.14 41.023499 4.52 41.027199 4.85 41.0345 4.26 41.0354 4.25 41.0359 5.37 41.037201 4.58 41.038799 3.77 41.039398 4.43 41.057999 4.36 41.060299 8.74 41.062801 4.31 41.070099 4.44 41.0732 4.32 41.0737 4.09 41.0769 4.09 41.079399 4.65 41.081699 4.09 41.082901 4.69 41.0835 4.56 41.085899 4.44 41.090401 4.26 41.091202 5.06 41.096401 4.36 41.0984 4.2 41.102901 4.0 41.112598 4.12 41.113602 5.15 41.117199 4.31 41.118999 4.53 41.121601 4.23 41.129501 3.94 41.1353 4.23 41.1395 4.43 41.144299 4.95 41.1483 8.33 41.1521 8.5 41.153099 3.68 41.155201 5.21 41.156502 4.26 41.160198 4.62 41.1623 4.16 41.164501 4.38 41.1707 4.12 41.174801 8.76 41.191898 4.35 41.201401 4.6 41.205601 4.62 41.2066 4.53 41.208801 4.93 41.210098 3.86 41.2169 4.93 41.2192 4.05 41.221001 4.3 41.224602 4.87 41.229099 4.55 41.236599 4.86 41.246498 4.72 41.251202 8.9 41.252201 4.43 41.255901 3.8 41.2691 4.56 41.2714 8.9 41.2728 4.57 41.276699 4.34 41.278702 4.17 41.2827 4.83 41.2854 4.2 41.286098 4.36 41.290501 4.52 41.298 3.58 41.299702 4.7 41.3046 8.56 41.305 4.46 41.305401 4.32 41.313999 4.2 41.326599 4.7 41.330502 4.77 41.333099 3.89 41.333698 4.3 41.334301 9.23 41.335701 5.18 41.337002 4.51 41.3409 4.14 41.345001 5.3 41.347401 4.72 41.347801 9.52 41.350498 3.7 41.351101 4.36 41.3522 4.23 41.353699 3.8 41.358799 4.15 41.368801 4.09 41.3694 4.52 41.372601 4.62 41.375099 4.23 41.3797 4.09 41.380798 4.09 41.383701 4.17 41.388302 4.66 41.3988 4.14 41.4002 4.28 41.4048 8.6 41.408501 3.98 41.409698 4.07 41.4114 4.46 41.4128 3.96 41.421101 4.16 41.426498 3.88 41.428001 3.75 41.433102 4.41 41.434601 4.36 41.435902 4.72 41.437 8.78 41.438301 4.32 41.4394 4.55 41.441799 4.21 41.4431 4.04 41.446602 4.2 41.457802 4.45 41.4608 5.46 41.461399 4.77 41.4641 4.4 41.464699 4.15 41.465302 4.56 41.466099 4.96 41.474701 3.93 41.477299 3.88 41.482201 6.19 41.484501 4.03 41.493698 3.83 41.5028 4.13 41.506199 9.18 41.507702 3.99 41.508598 3.78 41.509998 4.04 41.515202 4.29 41.5168 4.31 41.5177 4.3 41.5187 9.38 41.535 4.62 41.5382 3.81 41.5392 5.05 41.540199 4.08 41.541302 8.15 41.5439 4.22 41.547501 5.58 41.5504 5.2 41.561798 4.33 41.571301 4.3 41.572201 4.6 41.572498 4.38 41.573799 4.65 41.580502 4.19 41.587601 4.05 41.5919 5.29 41.593102 4.03 41.5938 4.17 41.594799 4.1 41.5966 4.39 41.599499 5.01 41.6021 4.15 41.6035 4.76 41.605 4.5 41.615002 4.16 41.615799 9.52 41.6199 4.85 41.625599 5.28 41.636299 4.53 41.640099 9.14 41.6474 4.21 41.650902 4.9 41.652401 4.49 41.6581 5.18 41.660599 4.15 41.662399 9.86 41.663799 4.76 41.664101 3.9 41.6684 4.18 41.668999 4.53 41.672001 4.68 41.682499 4.49 41.690701 4.21 41.698898 4.18 41.699902 4.54 41.7019 5.06 41.709702 4.32 41.716499 9.04 41.717899 4.3 41.7341 4.0 41.737499 4.31 41.742199 4.62 41.747101 4.64 41.748299 4.33 41.750702 9.94 41.751999 3.84 41.752899 4.27 41.753502 5.05 41.754299 4.8 41.756401 4.21 41.7575 4.29 41.7593 5.2 41.7598 4.29 41.7616 3.83 41.761902 4.64 41.768002 5.26 41.768902 4.22 41.769699 3.9 41.770199 4.91 41.771801 4.75 41.775501 3.94 41.777302 4.61 41.7785 4.38 41.7789 5.06 41.783298 4.07 41.786499 4.17 41.787399 4.57 41.788601 3.96 41.789398 8.5 41.793701 4.53 41.796101 4.36 41.817001 4.27 41.821301 4.42 41.8228 4.06 41.831902 4.82 41.832699 4.59 41.838299 5.33 41.841099 4.29 41.842602 5.25 41.845402 4.4 41.8466 4.0 41.851799 4.54 41.852699 4.13 41.8596 4.29 41.867298 4.05 41.874199 4.44 41.8792 4.44 41.880299 4.3 41.882999 4.27 41.883301 4.33 41.886501 4.66 41.891701 4.67 41.892899 4.04 41.894402 8.66 41.898899 4.73 41.9077 4.13 41.9091 4.21 41.911999 4.46 41.912399 4.89 41.9137 5.52 41.914501 9.63 41.920601 5.08 41.944901 4.56 41.946098 5.07 41.949402 5.42 41.9529 4.63 41.954399 4.11 41.960999 4.67 41.966 4.5 41.968201 4.65 41.978401 4.56 41.983601 4.15 41.998199 4.37 42.0005 4.36 42.0028 4.29 42.0033 4.69 42.009201 4.95 42.010502 5.58 42.020699 4.09 42.022202 4.56 42.023701 4.6 42.029999 4.54 42.033798 13.69 42.0392 5.11 42.044102 9.75 42.045898 4.55 42.051399 4.58 42.067799 5.4 42.0714 4.95 42.072201 4.32 42.077099 10.96 42.0779 4.16 42.078499 4.84 42.0802 3.88 42.0812 9.31 42.086102 4.24 42.0882 4.77 42.089901 4.88 42.0919 3.99 42.0924 9.59 42.0975 4.92 42.1054 4.68 42.108898 5.59 42.109501 4.47 42.111301 4.34 42.115398 4.23 42.118801 4.39 42.121799 9.41 42.1236 4.2 42.125301 4.36 42.127998 4.26 42.132301 4.59 42.134201 4.62 42.1348 9.46 42.136101 4.34 42.1395 4.44 42.144699 4.55 42.147301 4.2 42.152699 4.49 42.154202 5.0 42.159698 4.2 42.16 5.3 42.160301 4.75 42.1637 4.8 42.1651 3.88 42.168301 4.02 42.170799 4.25 42.171799 5.41 42.173302 4.52 42.174599 5.02 42.176899 5.44 42.180302 8.77 42.185501 4.19 42.193802 4.16 42.197399 4.6 42.2094 4.33 42.229099 4.31 42.230701 4.02 42.232101 9.09 42.235802 4.66 42.241299 4.95 42.241901 4.34 42.245998 5.72 42.246799 4.29 42.249901 5.3 42.252201 4.66 42.257702 4.63 42.260799 4.75 42.2663 4.38 42.271999 5.18 42.278801 4.2 42.286301 4.6 42.301201 4.25 42.304699 4.22 42.308899 4.69 42.318001 4.32 42.321602 4.23 42.322498 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154.755203 4.8 154.871201 4.91 154.909897 5.38 154.929703 5.12 155.136307 4.69 155.149307 5.15 155.277802 5.9 155.360397 4.91 155.384995 5.74 155.409195 9.96 155.495499 5.33 155.510803 4.93 155.612396 5.54 155.621094 4.59 155.735703 4.77 155.818298 5.72 155.827393 9.66 155.930206 5.44 155.944595 4.99 156.019104 10.1 156.172806 4.76 156.272903 5.62 156.324402 5.75 156.332199 4.67 156.346603 4.77 156.380707 4.72 156.398605 5.45 156.449203 5.54 156.473099 5.21 156.500595 5.22 156.513 5.03 156.563202 4.44 156.651505 5.07 156.668396 4.85 156.826904 5.53 156.848801 5.1 156.9086 4.8 156.964203 5.61 156.970001 4.78 157.014099 5.08 157.051895 10.05 157.183502 5.61 157.189697 6.07 157.250793 5.65 157.274307 5.09 157.341904 5.56 157.348999 5.18 157.420502 5.09 157.431702 4.66 157.465698 4.71 157.574097 5.48 157.582001 5.03 157.618195 4.7 157.641296 14.85 157.709198 5.07 157.716293 5.38 157.809006 5.61 157.877899 4.62 157.903397 10.33 157.932098 9.83 158.016296 5.42 158.112305 4.71 158.215103 5.5 158.272903 5.59 158.297195 10.5 158.359695 5.92 158.373596 10.12 158.424103 5.16 158.469101 5.23 158.4953 4.87 158.562393 5.45 158.604797 10.88 158.6241 4.73 158.656693 5.49 158.714005 4.47 158.744095 9.74 158.748795 5.0 158.768097 4.75 158.820694 4.82 158.826401 5.12 158.896805 4.58 158.918701 11.15 158.9991 10.23 159.017395 10.06 159.032104 4.71 159.053101 5.6 159.086105 4.9 159.101501 4.71 159.123703 5.96 159.155304 5.61 159.172195 5.53 159.252304 5.66 159.2957 10.39 159.327194 5.31 159.336197 4.78 159.345901 11.05 159.423203 10.43 159.4422 5.1 159.446899 4.65 159.461594 4.89 159.494995 5.35 159.600098 4.58 159.6147 6.25 159.7117 6.16 159.745895 4.67 159.751999 5.32 159.760605 4.7 159.8078 5.13 159.875595 4.37 159.971207 4.89 160.041 5.01 160.047501 4.79 160.055496 5.25 160.074402 6.01 160.097107 4.6 160.118103 5.81 160.158203 4.17 160.166901 4.5 160.186295 4.81 160.204803 5.34 160.249603 5.23 160.295593 4.84 160.362793 5.01 160.434097 5.84 160.514496 5.95 160.520493 5.01 160.537506 4.95 160.629501 4.36 160.640198 4.74 160.7798 4.98 160.837006 5.13 160.865005 5.25 160.893906 4.7 160.980103 4.63 160.993301 5.53 160.997604 4.8 161.007797 4.99 161.016602 5.53 161.087204 4.51 161.100906 4.83 161.115997 4.75 161.184402 5.47 161.195206 5.04 161.205307 5.05 161.265198 4.64 161.346497 4.92 161.366898 4.72 161.423904 5.14 161.438705 5.44 161.520401 5.05 161.546906 5.76 161.605804 5.25 161.623993 10.43 161.633301 5.41 161.652496 5.89 161.665894 4.71 161.814102 4.44 161.871597 4.9 161.902893 4.77 161.9823 4.65 161.988297 5.47 162.051102 5.02 162.225098 6.79 162.288605 4.71 162.292892 5.13 162.318893 4.7 162.3423 4.82 162.350403 4.73 162.382507 5.77 162.390594 4.63 162.418198 4.62 162.488495 9.94 162.525299 5.48 162.531097 5.11 162.562897 9.34 162.658005 10.13 162.697296 4.82 162.726303 4.86 162.736206 9.76 162.909698 4.75 162.922806 4.95 162.951508 4.9 END IONS BEGIN IONS TITLE=CCMSLIB00013935305 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paracetamol; Acetaminophen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935305 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935305 SCANS=1524 40.001301 3.99 40.001801 4.57 40.005901 4.03 40.014099 4.8 40.0182 4.65 40.024502 4.68 40.0266 4.65 40.0298 4.5 40.045399 4.37 40.049801 4.61 40.051899 4.29 40.052399 4.2 40.061401 4.44 40.061699 3.89 40.062401 4.87 40.063 4.51 40.0741 8.54 40.078602 3.79 40.084599 3.82 40.094101 5.06 40.096298 4.2 40.100899 4.45 40.110199 4.93 40.1171 4.73 40.117802 4.83 40.119301 4.62 40.1231 4.65 40.139999 4.49 40.148499 5.39 40.154598 6.07 40.156601 4.44 40.157101 5.36 40.162399 4.28 40.1684 4.46 40.170601 4.27 40.1749 4.19 40.177399 4.91 40.178299 4.09 40.184799 4.48 40.1875 4.24 40.188099 4.41 40.189899 8.46 40.209599 8.98 40.212101 4.05 40.219299 8.52 40.220001 4.64 40.220699 4.29 40.223701 4.31 40.2272 4.26 40.2314 4.56 40.240601 4.75 40.2421 3.95 40.243099 5.04 40.2444 4.62 40.247501 4.11 40.249699 4.42 40.250599 4.43 40.253201 4.32 40.265999 4.65 40.266399 4.1 40.266998 4.02 40.268398 3.89 40.272701 4.37 40.274399 4.5 40.2789 4.37 40.2794 4.88 40.285702 4.59 40.287601 4.42 40.291901 5.09 40.2967 4.74 40.308998 4.48 40.3186 4.63 40.323601 5.11 40.327499 9.49 40.329399 3.89 40.334801 4.15 40.341999 3.73 40.3447 8.41 40.3475 3.92 40.348499 9.08 40.3549 4.4 40.362301 6.23 40.372601 4.5 40.3731 4.24 40.3736 4.61 40.378399 5.15 40.380299 4.54 40.3811 3.72 40.3894 4.11 40.3913 4.75 40.395699 4.14 40.3965 3.94 40.397301 4.1 40.4175 4.41 40.4189 3.98 40.4235 4.92 40.423901 4.77 40.425701 4.61 40.429901 4.74 40.432201 4.81 40.4347 4.25 40.4408 4.66 40.446098 4.73 40.449902 8.29 40.4543 4.57 40.457298 4.0 40.461601 4.13 40.463699 4.19 40.467499 4.33 40.471401 4.65 40.476101 4.38 40.478001 4.22 40.479698 3.93 40.4827 6.45 40.4841 8.84 40.487202 8.94 40.488998 4.75 40.490799 4.76 40.498402 4.14 40.502998 4.92 40.508801 5.12 40.5126 4.06 40.5131 8.39 40.5135 4.95 40.5173 4.6 40.519001 4.24 40.523102 4.13 40.5238 4.74 40.532101 8.08 40.5481 4.16 40.548901 4.92 40.551601 4.0 40.552101 5.14 40.564999 3.57 40.581902 4.78 40.588402 8.27 40.59 4.31 40.597698 4.03 40.6035 4.79 40.612701 3.88 40.615002 5.2 40.621601 5.2 40.622398 3.42 40.6278 4.26 40.632 5.05 40.636002 5.5 40.639599 4.57 40.644402 4.64 40.649101 3.85 40.650398 5.17 40.652401 3.92 40.654099 3.91 40.6553 4.38 40.666599 9.04 40.668301 4.02 40.669399 4.32 40.672298 4.69 40.6745 4.12 40.6768 4.74 40.6791 4.83 40.681801 4.22 40.683701 4.67 40.684299 3.83 40.685001 8.69 40.6884 4.18 40.691002 3.99 40.6959 3.98 40.702202 4.35 40.7127 3.93 40.716301 4.44 40.726101 4.49 40.731899 5.03 40.734501 3.96 40.735298 4.13 40.737099 4.94 40.737801 4.21 40.740799 4.4 40.742199 4.71 40.748501 4.08 40.757099 4.3 40.758499 4.39 40.7598 4.48 40.779999 4.57 40.784599 6.04 40.785301 3.77 40.786201 3.88 40.790298 5.16 40.793701 3.99 40.795399 5.27 40.799301 4.05 40.803299 4.58 40.804699 4.53 40.8078 4.98 40.810398 4.88 40.814999 4.17 40.815498 4.46 40.817699 4.59 40.818298 3.98 40.819801 4.64 40.8269 9.21 40.827599 4.66 40.8284 4.08 40.831299 5.19 40.833199 4.58 40.8344 4.31 40.837898 4.26 40.841 5.64 40.844799 3.94 40.8512 4.27 40.861198 5.29 40.8624 4.03 40.8629 4.5 40.8638 4.81 40.867599 4.17 40.868 4.13 40.869301 4.76 40.870399 4.77 40.871799 4.49 40.8741 4.33 40.893002 4.56 40.895699 4.02 40.897301 14.13 40.8983 8.6 40.903 5.11 40.903599 4.64 40.913101 7.76 40.915901 4.66 40.9165 4.56 40.924999 4.98 40.928001 4.82 40.938801 4.71 40.946701 4.92 40.947601 9.06 40.9492 4.85 40.949902 4.7 40.966301 4.15 40.990799 9.04 40.992802 4.4 40.995899 4.27 41.000702 4.36 41.000999 4.43 41.002201 4.29 41.005501 4.99 41.007702 4.18 41.008301 4.58 41.011902 3.97 41.012501 4.63 41.016499 3.95 41.022202 5.49 41.026001 18.559999 41.026402 4.6 41.034401 5.09 41.038799 3.97 41.039902 4.38 41.041801 4.34 41.043201 4.74 41.048 4.25 41.053799 4.49 41.054901 4.09 41.0583 3.9 41.059299 10.75 41.060501 4.2 41.062099 8.11 41.062599 4.43 41.064701 3.85 41.068501 4.26 41.072701 5.1 41.078999 4.87 41.081001 5.86 41.089699 5.18 41.092899 5.07 41.095699 4.41 41.1007 4.33 41.101799 3.65 41.1021 4.36 41.1026 4.21 41.1045 4.24 41.120201 4.14 41.126301 8.82 41.1334 5.01 41.134102 4.39 41.137402 5.08 41.138302 4.23 41.1395 3.86 41.140099 4.69 41.143799 4.15 41.146099 8.13 41.1567 4.46 41.1605 5.17 41.1656 4.55 41.166901 4.33 41.169201 3.84 41.170601 4.72 41.171299 4.48 41.1754 4.65 41.178001 3.72 41.183601 9.11 41.184101 5.08 41.185101 4.07 41.187401 4.38 41.191799 4.09 41.195099 4.7 41.197899 4.5 41.198299 4.77 41.212601 4.48 41.217499 3.97 41.2201 4.9 41.221401 4.28 41.2486 5.12 41.258598 8.51 41.2593 3.92 41.2612 8.32 41.262699 4.3 41.272099 4.06 41.277199 4.41 41.278301 4.34 41.279598 4.43 41.2854 4.12 41.289501 4.05 41.290901 4.33 41.291801 5.12 41.292801 4.45 41.296799 4.71 41.3036 5.09 41.3046 4.58 41.305801 3.77 41.312302 4.77 41.322201 4.88 41.330799 4.51 41.331799 8.99 41.332401 4.58 41.3339 4.71 41.337601 8.75 41.3428 5.48 41.352001 3.86 41.3531 3.97 41.356201 3.86 41.357101 3.96 41.357899 4.41 41.358398 4.21 41.360901 4.55 41.361401 7.87 41.3634 4.85 41.364799 4.19 41.371101 8.88 41.371899 4.21 41.374298 4.23 41.3783 4.82 41.3867 4.63 41.394901 5.1 41.395699 4.43 41.396198 4.22 41.3974 4.11 41.409801 8.83 41.4114 5.08 41.4137 4.87 41.418301 3.67 41.419998 4.36 41.425499 4.44 41.43 4.48 41.430599 3.81 41.431801 4.42 41.4342 8.39 41.437698 4.09 41.441502 4.79 41.4426 8.38 41.444 3.91 41.4547 4.32 41.455299 4.3 41.456001 4.74 41.463001 4.07 41.468201 4.63 41.470901 4.62 41.473 4.61 41.476398 4.32 41.4776 4.39 41.483898 3.64 41.4855 8.74 41.4879 4.8 41.494499 4.68 41.4977 4.66 41.500198 4.12 41.501099 4.02 41.501999 3.81 41.505402 4.44 41.507999 8.99 41.508499 4.15 41.510601 4.02 41.513699 4.54 41.515202 4.4 41.5173 5.36 41.518398 4.3 41.5243 4.85 41.528099 4.31 41.5312 4.53 41.531799 4.41 41.537498 4.78 41.5415 9.61 41.542301 6.37 41.548698 4.02 41.5504 4.68 41.555401 3.88 41.558701 4.63 41.5611 4.63 41.5616 5.26 41.562401 8.53 41.563202 4.22 41.577801 4.17 41.578701 5.61 41.580799 4.86 41.5825 3.95 41.584202 3.77 41.585999 4.26 41.588402 9.74 41.59 3.96 41.5914 4.0 41.5924 13.73 41.5937 4.53 41.599899 4.67 41.602901 9.3 41.605801 4.12 41.6124 4.4 41.616001 5.08 41.623199 4.72 41.6255 4.28 41.633202 4.07 41.634701 4.21 41.639099 5.31 41.648998 8.17 41.649899 3.79 41.652302 3.96 41.653999 4.52 41.659801 4.7 41.663502 4.56 41.667599 4.14 41.6717 9.09 41.672699 3.73 41.677601 9.76 41.684299 4.45 41.686298 9.2 41.687199 5.0 41.701199 4.5 41.703701 4.74 41.721298 5.13 41.722099 5.1 41.7244 4.42 41.7309 4.48 41.742401 4.29 41.746899 4.49 41.756001 4.72 41.7593 4.45 41.7598 5.76 41.768101 5.0 41.774502 4.46 41.786201 4.47 41.786598 4.28 41.787701 5.0 41.788799 5.62 41.797199 4.42 41.801102 4.8 41.8027 4.96 41.8106 5.99 41.815601 4.32 41.835098 4.53 41.8452 4.26 41.846001 4.65 41.850399 4.27 41.862598 4.02 41.863998 4.25 41.872501 4.26 41.878101 5.16 41.8829 5.74 41.892399 4.93 41.899502 4.59 41.902199 4.07 41.905102 4.24 41.9188 4.22 41.9193 4.2 41.923 5.13 41.933399 3.97 41.935299 3.9 41.936298 4.2 41.948799 4.55 41.955002 4.33 41.957199 4.6 41.9599 4.36 41.9659 4.98 41.969299 4.64 41.9697 4.65 41.9757 4.58 41.977501 4.46 41.978699 4.18 41.979801 4.92 41.986099 9.48 41.9879 4.76 41.993099 4.41 41.994301 5.07 41.998299 8.88 41.998901 4.44 42.003201 4.55 42.007301 5.46 42.0079 5.07 42.013901 4.17 42.0214 5.23 42.027699 4.27 42.031101 4.62 42.0336 402.279999 42.0341 4.12 42.039799 4.63 42.049599 4.89 42.0509 4.26 42.0606 4.37 42.064999 13.21 42.065498 4.88 42.066898 4.41 42.072201 4.4 42.0751 9.04 42.0784 4.07 42.0835 4.68 42.0863 4.45 42.086899 4.67 42.093601 4.83 42.094501 4.69 42.098099 4.75 42.1007 4.17 42.1012 4.18 42.102501 4.43 42.104801 4.5 42.111301 9.58 42.113098 4.38 42.116199 4.01 42.119801 4.02 42.128502 4.49 42.128899 3.96 42.1306 9.16 42.131802 9.48 42.133499 4.43 42.134399 4.77 42.1465 4.12 42.148201 4.52 42.153198 4.65 42.1544 4.5 42.1558 4.2 42.1567 4.22 42.159599 4.35 42.1614 4.27 42.1646 4.23 42.170399 5.41 42.1759 4.24 42.178101 9.15 42.179199 8.92 42.190899 9.15 42.193699 8.49 42.197102 4.41 42.1992 4.62 42.200401 4.59 42.213699 8.88 42.2285 4.28 42.2341 4.13 42.236301 4.65 42.239498 3.98 42.240501 4.75 42.2425 9.47 42.247898 8.37 42.250099 4.33 42.257198 3.97 42.261002 4.57 42.263699 5.08 42.265202 4.84 42.2682 9.89 42.269001 13.59 42.276798 4.62 42.279202 4.41 42.282799 5.05 42.285198 4.7 42.2859 4.12 42.288399 3.98 42.289001 5.01 42.291599 4.81 42.298199 4.4 42.302799 4.31 42.305099 8.93 42.310299 4.5 42.312599 4.06 42.317402 4.44 42.321999 8.51 42.3241 5.38 42.324699 4.26 42.331001 4.24 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159.441605 5.56 159.492599 4.75 159.565796 4.82 159.628296 4.62 159.710403 5.3 159.723602 4.74 159.735001 6.22 159.745193 5.02 159.8423 5.27 159.912796 4.69 159.952194 19.709999 159.979599 4.78 160.014801 4.69 160.020905 5.2 160.030594 10.0 160.055893 4.82 160.075302 4.63 160.130493 5.21 160.178406 11.47 160.262207 15.92 160.273605 4.43 160.283707 5.39 160.313095 4.5 160.344803 5.42 160.390198 5.93 160.405701 6.2 160.441803 4.89 160.450699 5.1 160.545197 5.3 160.562805 5.94 160.611603 4.43 160.748093 5.15 160.760895 14.89 160.778702 4.43 160.801498 5.06 160.835297 4.64 160.875397 5.12 160.8974 5.48 160.940903 4.69 160.979904 5.24 160.990402 4.72 161.007797 5.27 161.105804 9.12 161.126297 4.56 161.194794 4.37 161.210693 4.94 161.220993 4.99 161.249496 4.59 161.267395 4.18 161.378098 5.02 161.421097 5.11 161.447205 5.25 161.646301 4.94 161.661896 4.59 161.692993 4.97 161.721695 6.53 161.743698 9.19 161.8479 5.44 161.853699 5.07 161.862396 9.77 161.886505 9.53 161.898499 4.78 161.942993 5.59 162.080002 5.32 162.165802 5.91 162.173492 5.41 162.219894 5.12 162.226501 5.2 162.239502 5.43 162.257294 4.52 162.301804 10.59 162.354004 5.16 162.361206 5.31 162.412796 4.4 162.500198 5.78 162.506104 6.09 162.557007 4.67 162.583694 4.79 162.591003 4.99 162.647003 4.83 162.653198 5.15 162.764297 4.61 162.809494 5.13 162.920807 6.14 162.944794 4.59 162.964706 5.61 162.994507 4.63 END IONS BEGIN IONS TITLE=CCMSLIB00013935306 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Paracetamol; Acetaminophen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935306 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935306 SCANS=1525 40.000198 4.48 40.002602 4.62 40.008099 4.51 40.0098 4.7 40.0116 4.81 40.017899 9.38 40.022499 5.32 40.026501 4.88 40.028 4.22 40.039398 4.71 40.041302 4.46 40.042599 4.71 40.0494 4.82 40.057098 4.69 40.070599 4.98 40.074402 5.02 40.075401 4.6 40.077202 3.99 40.078999 5.2 40.080002 4.13 40.083698 4.43 40.0868 4.29 40.0895 4.4 40.093899 4.11 40.100101 4.38 40.113899 5.16 40.1217 4.86 40.125599 5.46 40.126099 4.36 40.1273 5.64 40.128601 4.6 40.1353 4.3 40.139599 4.53 40.1464 4.65 40.1502 8.98 40.1651 4.97 40.173302 4.96 40.187 4.45 40.188599 4.2 40.190201 4.43 40.200901 4.5 40.205002 4.82 40.2061 13.35 40.206699 3.88 40.208099 4.85 40.213799 5.01 40.224701 4.74 40.232601 3.84 40.2388 5.22 40.253799 4.59 40.258202 4.29 40.262299 4.25 40.273602 4.46 40.2798 5.0 40.286499 4.38 40.295502 4.43 40.296001 4.13 40.2995 5.04 40.300999 3.87 40.307701 4.99 40.3125 5.71 40.3153 5.51 40.3162 4.02 40.317501 4.24 40.3181 4.49 40.323799 8.46 40.3339 9.2 40.335098 4.48 40.3382 4.37 40.3484 4.93 40.3605 3.74 40.363201 5.14 40.363998 4.27 40.367001 4.19 40.374699 10.34 40.376202 4.45 40.3783 4.67 40.381699 5.18 40.383999 5.22 40.384899 3.93 40.387001 5.4 40.388199 4.83 40.391102 4.88 40.394299 5.66 40.3965 4.35 40.399502 4.4 40.401299 4.78 40.401798 9.09 40.407799 4.43 40.4104 4.78 40.411201 4.22 40.418598 4.78 40.419399 4.53 40.420799 4.24 40.423801 5.82 40.428501 4.1 40.429901 4.26 40.4338 4.65 40.439602 4.38 40.447201 5.1 40.4533 4.53 40.4608 4.84 40.4715 4.75 40.4758 9.19 40.480701 4.51 40.487099 4.14 40.488998 3.95 40.493801 4.87 40.497398 4.99 40.499199 8.91 40.507301 4.25 40.508202 4.56 40.510101 4.54 40.511799 4.62 40.519798 4.18 40.5242 5.5 40.542198 4.16 40.544701 4.57 40.545799 9.79 40.548 4.23 40.551701 4.24 40.554699 3.98 40.558399 4.82 40.560501 4.37 40.5611 4.65 40.568501 4.76 40.568901 4.62 40.576099 3.8 40.5835 4.5 40.587898 5.22 40.589699 13.45 40.595798 4.42 40.598499 4.43 40.6035 4.93 40.606098 5.19 40.608799 9.5 40.617401 3.85 40.6208 4.05 40.632702 4.54 40.634201 4.91 40.636799 4.41 40.640701 4.39 40.646 8.54 40.6586 5.26 40.6633 4.36 40.664101 4.22 40.665699 4.57 40.670101 4.97 40.6759 3.93 40.677601 4.71 40.695099 4.35 40.6973 4.85 40.706699 4.34 40.710602 8.87 40.722099 8.68 40.726398 4.28 40.731602 4.6 40.733898 4.49 40.734501 4.56 40.7365 4.08 40.738499 9.85 40.740898 4.54 40.7425 5.03 40.7444 4.51 40.750599 4.16 40.758801 4.52 40.768501 4.05 40.774502 4.88 40.7794 4.16 40.7826 5.51 40.788898 4.29 40.789799 4.47 40.800301 9.18 40.807598 5.38 40.808899 4.48 40.812401 4.29 40.813499 10.15 40.82 4.01 40.826401 4.67 40.829899 4.49 40.832401 4.79 40.8461 4.49 40.8568 4.8 40.859798 4.06 40.861301 4.51 40.863701 4.91 40.864399 4.3 40.867699 4.79 40.872501 3.98 40.874298 5.15 40.8811 4.58 40.882099 9.17 40.885399 4.37 40.889099 5.01 40.8923 4.44 40.8927 5.19 40.894501 4.85 40.895699 4.51 40.896198 4.45 40.8969 4.45 40.900799 4.34 40.902401 3.89 40.904701 3.87 40.9118 5.03 40.9217 5.15 40.9221 5.11 40.9277 4.27 40.9319 4.57 40.937698 4.54 40.940899 4.64 40.9426 4.08 40.945702 8.87 40.947701 4.4 40.950001 4.15 40.956699 5.66 40.9613 5.33 40.962898 4.29 40.964401 4.22 40.967899 5.09 40.973999 4.93 40.975201 5.48 40.978199 4.77 40.9814 4.59 40.9846 4.24 40.987999 4.42 40.989899 4.95 40.990501 5.22 40.997799 3.89 41.0019 4.96 41.009399 3.71 41.018902 4.6 41.021099 4.42 41.022598 4.5 41.025799 1289.709961 41.035099 4.11 41.038399 1651.469971 41.038898 5.6 41.040199 4.29 41.0425 4.03 41.045601 5.14 41.0499 5.99 41.056 4.73 41.057098 4.73 41.058601 4.34 41.062401 4.73 41.0681 4.99 41.073299 4.96 41.077599 4.68 41.080399 5.15 41.085201 4.97 41.086399 4.6 41.089802 8.74 41.104099 4.25 41.1059 5.13 41.1087 9.29 41.129299 4.4 41.132999 4.48 41.150002 4.64 41.152699 4.44 41.1577 5.21 41.160599 9.35 41.165199 5.12 41.1661 4.61 41.168701 3.8 41.1707 4.84 41.1735 4.07 41.184799 4.49 41.187099 4.3 41.188 6.47 41.189301 5.02 41.1945 4.45 41.196701 3.95 41.1992 4.77 41.204399 4.46 41.208 8.22 41.209702 5.42 41.216099 4.49 41.216702 4.39 41.217201 4.48 41.2187 10.35 41.229698 4.56 41.235699 3.97 41.238098 8.55 41.241001 4.86 41.247601 5.04 41.251701 4.9 41.252201 4.91 41.253899 4.81 41.257599 4.48 41.265202 5.36 41.268398 4.4 41.275501 4.83 41.279301 3.91 41.2803 4.06 41.282101 3.92 41.283501 4.93 41.285 4.65 41.285801 4.43 41.2925 5.12 41.2939 5.33 41.2966 4.89 41.2999 4.67 41.302601 5.55 41.305099 4.8 41.306301 4.67 41.310501 4.26 41.316799 5.14 41.319099 4.36 41.3209 4.36 41.323399 4.77 41.325298 4.27 41.3274 8.34 41.3311 3.93 41.332802 4.89 41.341599 4.57 41.345798 4.13 41.348 4.4 41.350601 5.22 41.358002 4.05 41.358799 4.39 41.360699 5.36 41.3633 4.69 41.369999 5.22 41.384102 13.47 41.388802 4.91 41.392399 4.89 41.393799 4.59 41.395 4.51 41.3997 9.16 41.401402 8.96 41.402699 9.31 41.407101 13.1 41.4081 4.7 41.410301 5.22 41.411598 4.86 41.415901 4.83 41.417702 4.56 41.4184 5.77 41.4212 4.21 41.423698 4.26 41.425999 4.44 41.433201 4.8 41.4352 4.65 41.438801 5.78 41.445099 9.21 41.452599 4.47 41.458599 5.15 41.464699 4.64 41.4753 4.71 41.477501 4.87 41.477901 4.28 41.480099 4.44 41.4823 4.64 41.489899 4.13 41.490501 4.12 41.492802 3.93 41.509102 4.86 41.509701 4.15 41.511299 4.93 41.513802 4.5 41.521198 4.82 41.525902 5.14 41.527901 4.5 41.536098 4.73 41.550499 5.44 41.551998 4.92 41.555599 4.94 41.563499 4.23 41.564899 4.66 41.570499 5.53 41.571499 4.33 41.573502 4.68 41.577999 4.68 41.582298 4.38 41.583 4.65 41.591099 4.83 41.598 4.58 41.598999 4.49 41.601501 5.22 41.602001 4.25 41.607101 8.4 41.6129 4.44 41.617599 4.29 41.620201 4.45 41.6231 4.68 41.626801 4.51 41.631199 4.0 41.6343 3.83 41.637001 4.27 41.638901 9.97 41.6436 4.61 41.644402 4.45 41.650002 4.83 41.658001 9.17 41.658901 4.08 41.6605 9.67 41.662601 4.94 41.666698 3.88 41.669601 4.66 41.673 4.33 41.673698 4.33 41.679699 4.39 41.6884 4.29 41.6945 4.65 41.707401 4.07 41.7089 4.68 41.710098 4.81 41.718102 5.44 41.721699 4.23 41.744202 4.37 41.7463 4.29 41.747601 5.34 41.748901 4.26 41.750801 4.6 41.752399 4.67 41.770802 4.48 41.773701 5.23 41.776402 4.62 41.7784 4.59 41.780499 5.5 41.784801 4.47 41.803501 4.99 41.811798 4.75 41.814098 4.94 41.822899 4.58 41.8246 4.17 41.828602 4.04 41.829201 4.23 41.840599 4.82 41.841099 13.03 41.8479 4.29 41.853298 4.7 41.853699 4.88 41.858002 4.46 41.8591 4.49 41.864498 5.42 41.868801 4.2 41.8731 4.56 41.873699 5.7 41.881802 4.37 41.883301 4.87 41.884701 4.23 41.887402 4.47 41.894901 4.22 41.896301 4.97 41.897598 5.03 41.898499 4.23 41.902401 4.44 41.919399 4.45 41.920101 4.92 41.9314 4.31 41.938301 4.36 41.940701 4.61 41.948601 4.75 41.958599 5.49 41.960602 4.86 41.962299 4.59 41.964298 9.48 41.969601 4.36 41.9851 4.75 41.986698 4.61 41.988899 4.11 41.9893 4.79 41.9944 4.3 42.002701 5.55 42.003399 4.67 42.004398 4.85 42.007099 8.77 42.008801 4.76 42.0098 20.09 42.019901 4.86 42.022202 5.1 42.024502 4.2 42.029202 4.26 42.0336 23463.130859 42.0354 65.190002 42.0359 4.25 42.041199 4.25 42.045898 5.16 42.046799 4.31 42.060501 8.86 42.063099 4.44 42.0714 4.67 42.074699 9.46 42.078999 4.49 42.090401 4.67 42.093601 4.64 42.100498 5.51 42.101002 4.64 42.1022 5.1 42.104599 5.6 42.1124 4.21 42.115002 4.46 42.1161 5.04 42.1217 15.28 42.137001 4.98 42.138901 4.44 42.141998 4.85 42.143799 4.55 42.147598 4.94 42.150002 4.72 42.1539 5.14 42.156502 11.22 42.159199 5.5 42.169399 4.66 42.1717 5.08 42.1735 4.56 42.182598 4.49 42.187302 4.42 42.196499 4.11 42.197601 4.23 42.2001 5.58 42.201199 9.46 42.203499 4.4 42.208 4.29 42.210899 4.18 42.221699 5.27 42.226898 4.55 42.2295 4.23 42.230301 10.5 42.240601 4.69 42.246799 3.95 42.248901 4.19 42.2547 4.99 42.256302 4.09 42.260799 5.39 42.261902 4.55 42.263599 4.61 42.265999 4.33 42.266701 10.23 42.2672 4.39 42.273399 4.65 42.273899 4.54 42.2766 4.66 42.2794 4.88 42.285198 5.81 42.291901 4.7 42.2929 4.48 42.294201 4.54 42.2957 8.89 42.2962 4.47 42.296902 5.21 42.308102 10.33 42.309299 5.27 42.3228 4.17 42.3293 4.74 42.3307 4.17 42.332802 4.65 42.336498 4.93 42.3396 4.14 42.342499 5.84 42.344898 4.56 42.3498 5.32 42.350601 4.71 42.352901 5.59 42.3615 4.56 42.368301 4.32 42.375401 4.04 42.377998 5.3 42.379799 4.77 42.383701 3.98 42.387798 4.58 42.3899 4.64 42.395599 4.31 42.3965 4.31 42.404499 4.5 42.412701 4.3 42.4161 4.99 42.425201 4.72 42.438702 5.16 42.4394 4.99 42.443401 5.32 42.445202 5.22 42.462799 4.84 42.463402 4.81 42.465599 4.19 42.473099 4.25 42.474602 4.87 42.476398 4.45 42.477901 4.35 42.478401 4.07 42.481098 4.9 42.487 4.84 42.488201 5.27 42.4897 5.33 42.494701 4.64 42.500999 4.35 42.502399 4.82 42.507099 8.7 42.5201 4.74 42.521198 4.41 42.523602 4.49 42.525002 8.93 42.5266 4.61 42.5448 4.58 42.547199 5.16 42.548302 4.92 42.550598 4.8 42.556702 8.91 42.5592 8.52 42.562698 4.48 42.564098 4.39 42.570999 5.5 42.574299 4.4 42.5811 9.35 42.584801 4.31 42.586601 4.41 42.591 4.31 42.603699 5.37 42.604599 5.26 42.605701 4.18 42.612701 5.1 42.616299 4.82 42.617901 5.54 42.6199 4.62 42.6255 8.76 42.6283 4.54 42.628799 8.32 42.631599 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42.885101 3.98 42.8862 4.53 42.8918 5.13 42.8983 4.97 42.903198 4.43 42.904701 4.84 42.9137 4.37 42.9193 4.67 42.921398 8.35 42.923698 5.11 42.930599 4.48 42.935101 4.33 42.944801 4.5 42.949001 4.5 42.9496 3.86 42.954498 4.51 42.958698 4.61 42.9599 4.79 42.9636 4.86 42.965599 3.86 42.966301 4.83 42.985699 4.73 42.990398 4.29 42.995899 4.47 42.9986 4.78 43.005001 4.66 43.008301 4.73 43.017601 542290.4375 43.019798 14281.480469 43.020802 186.639999 43.028099 4.81 43.041401 5.46 43.042099 4.75 43.045601 4.31 43.060101 5.64 43.062901 4.03 43.0686 4.68 43.070801 4.56 43.072899 4.36 43.073799 4.56 43.075901 4.68 43.078899 4.26 43.083 4.14 43.086201 5.08 43.0942 8.96 43.0966 4.24 43.099701 4.29 43.107899 4.49 43.110802 5.0 43.1273 4.15 43.133999 4.45 43.135601 5.36 43.1422 4.33 43.1478 4.49 43.154999 4.88 43.1633 4.59 43.164902 4.56 43.166199 5.2 43.1721 4.84 43.179699 4.62 43.185501 4.29 43.188499 5.61 43.198898 4.44 43.202202 4.09 43.203999 4.35 43.205299 9.36 43.2071 4.62 43.209202 3.77 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151.076996 5.32 151.105606 5.76 151.111801 4.74 151.118393 4.7 151.128098 9.67 151.137299 11.7 151.179703 4.61 151.208099 10.94 151.241394 10.39 151.265396 5.32 151.2724 4.66 151.297607 4.88 151.345505 4.31 151.395996 4.67 151.401901 4.56 151.481201 5.2 151.4879 5.03 151.494293 4.97 151.517197 10.41 151.5336 4.89 151.547897 4.73 151.635498 5.48 151.645996 9.99 151.708801 5.88 151.731598 5.29 151.814194 11.12 151.880798 9.64 151.939194 4.6 151.973297 4.73 152.011307 5.71 152.023804 4.56 152.112503 5.5 152.145096 5.07 152.155106 4.79 152.173401 5.83 152.255295 5.05 152.341599 14.25 152.352997 4.79 152.373001 4.67 152.439301 4.86 152.464905 7.38 152.490097 11.66 152.504196 4.7 152.637207 5.34 152.692398 5.22 152.702301 5.43 152.716095 5.47 152.743698 5.84 152.858704 4.81 152.885101 4.69 152.8992 10.61 152.942001 5.43 152.951797 4.75 152.961807 4.82 152.991196 6.32 153.026794 5.01 153.051697 4.55 153.063599 5.18 153.073395 10.44 153.114105 4.9 153.119995 5.3 153.152893 5.28 153.214493 6.01 153.272202 14.08 153.293594 14.57 153.347 5.0 153.369507 4.92 153.430801 5.24 153.494003 5.21 153.542603 4.88 153.584305 10.44 153.600296 4.77 153.634293 5.23 153.653 4.95 153.671295 5.04 153.6772 4.76 153.751205 4.95 153.759399 9.99 153.768005 4.46 153.812698 4.69 153.857697 4.72 153.874207 4.72 153.915298 5.08 153.937302 5.25 153.994003 5.64 154.005005 5.04 154.0672 10.12 154.081696 5.23 154.142899 4.94 154.157196 4.43 154.169601 4.69 154.184097 5.39 154.209 5.05 154.299805 5.91 154.365494 4.72 154.383499 4.84 154.393402 5.32 154.402405 5.54 154.455994 4.8 154.511703 4.97 154.517899 5.47 154.559906 5.38 154.565903 6.73 154.576508 5.51 154.590698 5.34 154.620804 5.54 154.661499 166.0 154.675995 195.820007 154.715897 4.8 154.731003 4.99 154.755295 4.61 154.798798 5.47 154.908401 5.78 154.921005 5.22 154.970596 5.26 154.979004 6.51 154.993301 4.95 155.008301 4.78 155.020401 10.17 155.0802 5.59 155.087006 6.01 155.144897 5.08 155.157104 9.73 155.214401 10.48 155.235397 4.76 155.256393 4.72 155.283707 4.63 155.321106 10.16 155.348907 5.44 155.389603 10.82 155.402298 5.05 155.503799 6.19 155.526703 5.18 155.554993 5.74 155.595901 5.26 155.6082 5.18 155.744797 5.69 155.785095 5.13 155.794296 4.83 155.825302 4.57 155.836304 4.9 155.846497 5.23 155.9048 4.47 155.920898 4.87 155.931396 5.18 155.962204 6.1 155.983093 5.56 156.012405 10.09 156.066498 9.88 156.102005 5.07 156.114197 4.73 156.161697 5.09 156.263 9.42 156.285797 4.87 156.357803 6.04 156.465195 5.56 156.472397 5.33 156.501999 4.88 156.540695 5.55 156.549103 5.14 156.593399 5.09 156.612 5.03 156.6371 13.93 156.647507 4.86 156.664001 10.06 156.731598 10.51 156.756302 9.77 156.860703 10.92 156.957596 5.29 156.963806 5.08 157.044495 4.68 157.056396 5.62 157.119904 4.71 157.209595 5.17 157.223999 4.54 157.238602 10.88 157.246201 5.71 157.266693 5.59 157.342606 5.17 157.358093 10.34 157.374298 4.56 157.425293 4.72 157.465805 4.42 157.514206 6.0 157.529495 4.9 157.537003 5.62 157.545898 5.7 157.553207 4.95 157.587906 5.96 157.598801 10.97 157.605103 5.72 157.673706 4.89 157.682297 4.54 157.718307 14.25 157.738907 5.43 157.751999 5.2 157.793594 10.37 157.841797 4.9 157.876404 5.08 157.886398 4.43 157.912506 5.41 157.927994 9.57 157.997299 4.47 158.0186 4.91 158.059204 5.0 158.066605 5.29 158.121201 10.27 158.203995 5.74 158.273499 5.56 158.295502 5.12 158.344696 5.16 158.3853 5.35 158.405197 5.01 158.4478 4.96 158.502396 5.08 158.538101 17.58 158.559799 10.0 158.591095 5.44 158.6008 5.58 158.610504 4.54 158.635605 5.65 158.655701 5.35 158.712097 4.77 158.735596 4.84 158.748001 5.12 158.774307 4.56 158.8004 4.69 158.811798 6.64 158.828705 5.68 158.843094 19.43 158.855804 4.57 158.875 5.25 158.899002 4.71 158.935593 5.11 158.987305 5.02 158.998901 19.959999 159.016998 5.04 159.028503 4.8 159.042694 5.05 159.0625 4.44 159.073395 9.19 159.093994 5.37 159.125397 5.11 159.138397 4.81 159.1772 5.05 159.267502 4.8 159.299698 4.5 159.381897 5.16 159.399307 4.62 159.448593 4.77 159.481293 5.01 159.5121 5.0 159.567795 5.01 159.600403 4.32 159.6147 11.5 159.623306 5.96 159.695801 5.62 159.726105 5.06 159.765396 4.73 159.793198 4.78 159.833694 5.22 159.855896 4.64 159.866898 4.51 159.922897 10.42 159.960495 4.33 159.973297 4.52 160.0242 5.7 160.065399 10.06 160.113098 5.17 160.123199 5.53 160.153793 4.68 160.185593 15.13 160.199707 5.59 160.229401 5.77 160.314804 4.73 160.327805 5.5 160.454193 5.18 160.478897 15.29 160.535995 4.68 160.545898 4.29 160.552704 5.03 160.574997 4.54 160.582703 10.15 160.611099 4.79 160.667297 11.82 160.734406 4.5 160.763794 10.01 160.774597 26.219999 160.832108 5.48 160.891998 4.6 160.935806 4.84 160.968994 5.36 160.977707 4.61 161.005905 4.65 161.028 4.56 161.052399 5.09 161.132004 5.49 161.187393 5.58 161.255295 10.8 161.267807 5.03 161.313797 4.5 161.335403 4.85 161.354004 5.79 161.420898 4.97 161.468704 5.91 161.489807 4.31 161.507599 4.45 161.522705 4.59 161.541702 5.68 161.602097 5.59 161.646301 5.44 161.657196 9.5 161.705795 10.11 161.738297 10.1 161.747192 11.01 161.806503 5.57 161.834198 5.32 161.844894 4.93 161.884201 5.21 161.922699 4.73 161.935501 4.81 161.969101 4.41 161.984497 5.08 162.009293 5.84 162.083801 4.56 162.093399 4.85 162.126801 5.49 162.178299 5.91 162.201599 4.88 162.212006 9.67 162.228302 5.48 162.276199 6.21 162.287292 5.53 162.317795 5.13 162.329895 5.1 162.341599 5.46 162.401703 5.0 162.445404 5.5 162.514999 4.83 162.538406 10.17 162.574799 4.75 162.584396 5.12 162.610703 10.8 162.6241 9.67 162.654297 5.66 162.720505 9.63 162.8358 5.43 162.927795 4.94 162.942795 5.21 162.9561 4.62 162.992294 4.27 END IONS BEGIN IONS TITLE=CCMSLIB00013935307 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paracetamol; Acetaminophen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935307 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935307 SCANS=1526 39.999699 3.94 40.018398 4.02 40.0242 4.21 40.0275 4.72 40.042801 4.47 40.055099 5.51 40.058201 4.54 40.068199 3.95 40.069 4.64 40.093601 4.26 40.107101 5.21 40.112301 4.67 40.1129 4.63 40.1194 4.12 40.122101 4.52 40.127701 5.34 40.145901 4.78 40.1469 4.67 40.147598 4.95 40.152802 3.96 40.157501 4.34 40.1618 4.24 40.166401 4.36 40.174099 3.98 40.178101 5.0 40.1861 8.54 40.198502 4.55 40.204201 4.37 40.208 4.71 40.2136 9.2 40.2174 5.14 40.219398 9.43 40.222301 4.32 40.224998 4.05 40.2267 4.26 40.2299 4.26 40.230801 4.45 40.231602 4.62 40.2393 3.99 40.239799 4.34 40.244499 4.58 40.2458 4.76 40.2467 5.18 40.248299 4.39 40.2528 4.93 40.255001 4.57 40.258499 3.9 40.2598 4.87 40.2672 4.47 40.270699 5.76 40.272701 4.52 40.275299 5.69 40.2813 4.57 40.282001 12.95 40.283298 4.92 40.288101 4.12 40.288601 4.63 40.290298 9.62 40.294498 5.22 40.296902 4.97 40.307899 4.16 40.3111 4.42 40.315899 4.57 40.316299 4.38 40.322201 3.92 40.324902 5.06 40.3279 4.09 40.332199 4.54 40.334 10.3 40.3438 9.56 40.3461 4.19 40.351299 4.4 40.352402 4.5 40.353802 4.43 40.354401 4.4 40.358101 9.29 40.362999 4.19 40.368599 8.95 40.379398 3.84 40.3806 4.05 40.383801 4.06 40.386101 4.53 40.387901 5.22 40.389099 3.69 40.3908 4.54 40.393398 4.34 40.396099 5.12 40.402901 5.41 40.405899 4.27 40.4086 8.55 40.4114 4.4 40.414299 4.56 40.417702 4.81 40.419102 4.25 40.424702 3.94 40.4291 4.16 40.430698 4.61 40.432701 5.69 40.433601 5.31 40.434101 3.89 40.4431 9.14 40.445301 4.64 40.447899 4.72 40.4599 4.71 40.465698 5.48 40.475498 4.26 40.478401 5.39 40.4809 5.49 40.4818 3.62 40.495899 4.36 40.497101 4.0 40.498402 4.31 40.504601 8.77 40.5145 8.9 40.5261 3.99 40.542999 4.34 40.544102 3.95 40.548401 4.2 40.549702 4.41 40.5555 4.53 40.556499 4.71 40.5578 4.03 40.5644 4.33 40.566299 4.55 40.568901 8.23 40.569401 4.43 40.573002 4.6 40.578499 4.63 40.579601 4.11 40.584099 4.85 40.587399 4.25 40.592701 4.05 40.594101 4.36 40.595001 4.71 40.598801 4.44 40.601101 3.92 40.6063 4.4 40.608299 3.71 40.608799 4.15 40.6129 4.42 40.613899 4.31 40.614601 4.44 40.6171 4.02 40.617802 4.93 40.621601 3.96 40.6241 8.66 40.628502 4.76 40.631302 4.46 40.6366 4.05 40.637699 4.13 40.6413 5.12 40.643002 4.6 40.646999 4.71 40.6497 3.95 40.657902 5.05 40.6605 4.92 40.662899 4.67 40.6647 4.14 40.665401 5.47 40.680698 4.18 40.6838 5.12 40.685398 5.13 40.689098 4.07 40.690601 5.02 40.690899 4.61 40.6931 9.6 40.6973 5.0 40.699299 3.98 40.705799 4.81 40.716099 3.95 40.7244 4.46 40.7271 5.04 40.730598 4.44 40.732601 5.2 40.737202 4.18 40.744301 5.91 40.745499 5.7 40.749802 4.62 40.751499 4.27 40.756302 5.18 40.7579 3.7 40.763 4.62 40.767101 8.38 40.768002 4.32 40.770401 4.51 40.775002 3.82 40.7799 4.97 40.788399 4.41 40.791302 5.01 40.798302 9.88 40.8013 4.28 40.812401 4.2 40.814999 4.36 40.823002 4.65 40.824902 4.99 40.8265 4.7 40.841 4.65 40.843201 4.11 40.845001 4.48 40.850498 4.92 40.855598 4.05 40.857201 5.0 40.857601 4.66 40.859798 3.95 40.860901 5.0 40.868099 4.03 40.871799 4.89 40.877701 8.21 40.8815 9.25 40.885399 4.17 40.8867 4.49 40.897701 4.83 40.898499 4.0 40.906399 3.97 40.9067 3.93 40.9109 4.09 40.9151 4.11 40.915901 4.08 40.916801 4.17 40.920502 3.9 40.921299 4.61 40.923698 9.08 40.927601 9.43 40.943501 3.91 40.944698 4.07 40.9487 4.16 40.949501 4.11 40.949902 4.43 40.950298 5.05 40.951401 4.25 40.953098 4.37 40.957699 8.16 40.9618 4.67 40.963501 4.34 40.964298 3.89 40.9655 4.67 40.967201 4.71 40.973099 4.2 40.9748 3.61 40.9827 4.2 40.984001 4.93 40.985199 3.83 40.985699 4.3 40.991402 4.37 40.992401 4.78 40.994598 5.58 40.998001 5.03 40.998798 4.7 41.002102 8.4 41.0037 4.56 41.004398 5.04 41.009602 5.05 41.0103 4.07 41.0182 3.94 41.021 4.71 41.025799 4.64 41.027802 4.11 41.028099 4.26 41.030102 3.89 41.033401 3.75 41.038399 322.869995 41.0396 4.53 41.040798 4.69 41.0424 3.99 41.043701 8.04 41.052502 4.39 41.0532 4.46 41.058201 8.82 41.060001 4.52 41.065601 4.25 41.067501 5.15 41.068001 4.89 41.073002 4.47 41.0741 4.27 41.076599 4.22 41.0938 4.45 41.096699 8.16 41.100399 4.49 41.1035 4.66 41.105701 4.31 41.110298 4.14 41.111 4.79 41.112301 3.86 41.1129 4.33 41.114101 9.77 41.114899 5.24 41.123901 4.72 41.131001 4.45 41.1366 4.25 41.140301 4.38 41.144798 5.39 41.146801 4.86 41.147701 4.01 41.153099 4.19 41.153599 4.16 41.1562 4.15 41.160198 4.24 41.1619 4.95 41.1628 4.9 41.1633 4.14 41.164902 4.08 41.1693 4.56 41.187599 4.55 41.1945 3.79 41.1968 4.27 41.202 5.06 41.205799 4.46 41.2075 4.35 41.2104 8.36 41.211201 4.55 41.2118 4.25 41.212399 4.2 41.215 5.13 41.215801 4.79 41.216702 4.6 41.218399 4.11 41.219101 5.38 41.220901 4.17 41.222 3.93 41.2369 4.92 41.239899 4.44 41.2407 4.5 41.242001 4.11 41.243599 4.46 41.248001 4.27 41.2505 4.08 41.2621 4.04 41.262798 4.81 41.266102 3.77 41.270401 4.65 41.2826 4.58 41.2841 3.78 41.290298 3.77 41.294498 4.57 41.298 4.22 41.310001 4.2 41.3111 5.44 41.312199 9.3 41.312901 4.43 41.3134 4.07 41.314602 4.29 41.326302 5.04 41.327702 4.31 41.331402 3.69 41.3326 4.31 41.333401 3.93 41.334 4.13 41.336102 4.57 41.341202 4.52 41.347 5.86 41.356201 5.61 41.357399 4.01 41.364498 8.61 41.366199 4.55 41.368198 3.93 41.375702 4.87 41.376499 4.35 41.380699 5.11 41.3815 8.56 41.3857 3.99 41.386902 3.9 41.390499 4.36 41.394402 4.34 41.395699 4.37 41.407001 4.43 41.4091 4.44 41.417198 9.08 41.4184 4.42 41.430801 4.59 41.441399 4.56 41.441799 4.24 41.442799 4.86 41.443501 4.19 41.446499 4.58 41.4547 4.49 41.466099 4.44 41.4748 4.33 41.4823 5.6 41.4883 9.0 41.489899 4.05 41.492298 4.57 41.492699 5.1 41.494999 8.18 41.495899 4.35 41.497101 4.57 41.4995 4.45 41.502701 4.49 41.503201 4.49 41.505699 4.16 41.506302 3.83 41.507099 5.68 41.507702 4.21 41.509201 8.54 41.515099 4.37 41.520302 4.03 41.523701 4.43 41.5275 4.37 41.5298 4.6 41.543598 4.48 41.545101 3.97 41.548302 4.32 41.549599 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5.0 153.587296 5.22 153.620804 5.73 153.639603 9.51 153.746506 5.4 153.757294 4.24 153.777496 5.02 153.786102 4.5 153.810303 5.18 153.872101 4.57 153.926102 6.22 154.076797 4.98 154.118301 4.65 154.136398 5.16 154.209702 5.19 154.215103 9.28 154.223495 10.79 154.257507 5.27 154.266098 4.54 154.337708 10.74 154.358994 4.75 154.394302 5.46 154.410797 4.43 154.440704 5.34 154.460098 4.52 154.468704 5.82 154.542892 5.41 154.560501 5.29 154.565506 4.54 154.610794 4.92 154.622803 5.05 154.662903 21.190001 154.6698 23.15 154.677399 13.91 154.703094 5.28 154.741104 4.57 154.759201 4.64 154.770294 4.85 154.785599 5.36 154.803299 5.44 154.846207 4.96 154.856506 4.94 154.864502 4.93 154.878403 5.53 154.904007 5.01 154.997101 4.57 155.120102 4.96 155.2108 5.16 155.219193 4.72 155.2612 9.61 155.272995 5.85 155.331802 4.85 155.361298 5.29 155.370895 4.82 155.381805 4.86 155.406403 5.11 155.440796 6.0 155.450302 4.64 155.510696 4.91 155.526993 5.11 155.5522 5.87 155.602798 4.72 155.677597 4.85 155.775299 5.14 155.835907 9.56 155.855606 9.73 155.925598 4.74 155.971298 4.79 155.996597 5.48 156.002304 5.63 156.008301 5.09 156.050903 5.38 156.065201 5.1 156.081894 10.28 156.103104 4.91 156.166397 4.95 156.173203 9.76 156.202301 4.26 156.285904 4.56 156.408096 5.04 156.416199 10.29 156.444397 5.02 156.494507 5.53 156.5298 4.89 156.557007 4.99 156.570007 15.17 156.584595 4.72 156.622498 4.52 156.627594 5.49 156.685104 4.84 156.756104 5.01 156.764206 10.95 156.798798 4.71 156.811401 4.73 156.822098 9.65 156.841507 10.03 156.879501 4.98 156.892197 4.91 156.914902 5.86 156.970001 4.96 156.999603 4.73 157.0224 4.82 157.029099 4.72 157.041397 4.78 157.105392 4.77 157.113403 6.34 157.122101 4.72 157.137695 4.93 157.251099 4.68 157.255997 5.33 157.285294 4.62 157.294205 5.02 157.310806 4.89 157.391403 4.87 157.4104 4.68 157.432999 4.73 157.452393 5.29 157.509399 18.84 157.556396 4.83 157.613907 4.51 157.626602 4.7 157.6772 5.45 157.701996 9.51 157.723206 5.3 157.801697 4.68 157.813904 5.11 157.891998 4.96 157.897095 4.85 157.9039 5.48 157.914307 10.45 157.948395 10.05 157.963699 15.46 157.986404 4.45 158.0065 10.01 158.0755 4.92 158.085693 5.43 158.096802 5.32 158.120697 9.81 158.131393 10.04 158.150696 4.56 158.175507 10.07 158.229996 4.81 158.276306 5.9 158.348999 6.04 158.373795 4.95 158.381302 5.41 158.394501 4.65 158.458801 5.28 158.490494 4.86 158.5168 5.3 158.565704 4.89 158.598206 4.85 158.621994 4.56 158.658295 4.41 158.7323 5.4 158.750198 11.59 158.774307 4.41 158.788498 6.19 158.927002 4.46 158.948105 4.88 159.0 4.39 159.036194 4.63 159.062195 5.1 159.103394 5.0 159.170807 5.2 159.248093 4.81 159.321304 5.07 159.340698 4.17 159.362595 4.92 159.389999 4.77 159.450195 5.37 159.485001 5.21 159.535004 4.5 159.568604 5.14 159.592804 9.99 159.645996 4.99 159.657394 5.68 159.6651 4.65 159.673996 5.02 159.7108 4.74 159.7798 5.22 159.832397 5.19 159.8405 5.81 159.882904 6.37 159.918594 4.96 159.9328 4.83 159.966202 6.43 160.014496 9.36 160.048904 4.8 160.0858 5.25 160.131302 5.19 160.149597 4.26 160.163696 9.45 160.186996 5.03 160.206299 4.74 160.249695 5.65 160.283005 5.97 160.300507 4.92 160.311005 4.43 160.338806 4.76 160.3806 4.67 160.473999 4.49 160.493607 4.8 160.526306 4.73 160.548996 4.8 160.575394 5.02 160.581207 4.78 160.644608 4.61 160.675598 4.81 160.681503 5.06 160.699097 4.37 160.803894 4.59 160.841904 4.82 160.917099 5.36 160.940506 4.41 161.007797 4.91 161.027802 5.17 161.078796 5.19 161.111206 4.87 161.151306 4.8 161.186905 5.57 161.198395 5.53 161.224304 4.71 161.240601 10.31 161.260605 4.61 161.302994 10.77 161.310196 5.44 161.381607 4.63 161.390701 9.69 161.423492 4.94 161.445496 4.86 161.491302 5.11 161.498093 5.55 161.571304 5.38 161.581406 10.33 161.600098 10.06 161.629105 4.55 161.639694 4.49 161.765106 4.7 161.788406 5.45 161.828598 9.73 161.849396 4.5 161.926498 5.46 161.946594 14.72 161.9534 5.05 161.973602 5.35 161.9823 9.1 161.991501 4.77 162.024307 4.66 162.057907 10.16 162.106705 10.54 162.121506 5.21 162.137695 4.85 162.213501 5.59 162.219803 4.68 162.283798 14.39 162.298004 9.91 162.3452 9.75 162.377701 5.39 162.427704 5.06 162.454407 4.65 162.499405 9.0 162.542404 6.35 162.589294 5.5 162.599594 4.2 162.619293 4.82 162.651703 5.02 162.671402 4.89 162.683105 6.21 162.739807 9.49 162.756805 9.25 162.768799 4.83 162.802597 4.24 162.811493 4.96 162.853394 4.91 162.864502 5.64 162.9142 5.46 162.929703 5.3 162.953995 5.28 162.994507 4.56 END IONS BEGIN IONS TITLE=CCMSLIB00013935308 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paracetamol; Acetaminophen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935308 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935308 SCANS=1527 40.001598 4.54 40.004501 4.46 40.007301 5.24 40.0144 4.22 40.015301 4.66 40.016201 4.97 40.026001 5.3 40.027901 4.55 40.030499 4.06 40.035999 4.11 40.036999 4.63 40.042999 4.32 40.059502 4.34 40.0821 4.65 40.085201 4.35 40.0863 4.62 40.0881 5.31 40.093899 4.31 40.106098 4.52 40.110199 4.72 40.125198 3.99 40.125999 4.61 40.1287 9.09 40.133301 8.71 40.141102 4.13 40.1451 4.79 40.155201 4.63 40.156898 4.2 40.157501 4.29 40.166801 4.45 40.167301 5.12 40.1744 5.69 40.181 4.54 40.181499 4.43 40.183399 4.36 40.191898 4.9 40.194099 4.76 40.2038 5.1 40.204899 4.48 40.2089 4.66 40.213799 4.56 40.2145 9.54 40.227501 4.37 40.228199 5.09 40.231602 4.13 40.238499 8.91 40.2393 3.99 40.240601 4.31 40.248901 3.94 40.252899 12.35 40.258499 4.27 40.262299 4.88 40.264198 4.84 40.268902 4.52 40.272999 3.95 40.278198 3.94 40.2813 4.45 40.283901 4.57 40.284801 4.2 40.285999 8.16 40.294899 3.96 40.2999 4.69 40.305599 4.48 40.306801 4.88 40.322399 5.51 40.3232 4.58 40.327202 4.07 40.333698 4.5 40.334301 4.22 40.340099 5.07 40.340698 4.33 40.345402 9.02 40.349998 4.11 40.355 4.64 40.360199 4.72 40.365799 4.26 40.366798 4.07 40.369499 4.71 40.381802 5.13 40.382801 4.8 40.386299 3.8 40.387199 4.67 40.393299 4.43 40.399399 4.74 40.4034 4.42 40.4067 4.85 40.407101 5.23 40.409199 4.19 40.411201 3.91 40.415001 4.22 40.4161 4.25 40.419399 4.25 40.425999 5.06 40.428299 3.79 40.428799 4.22 40.431499 4.82 40.432201 4.29 40.436001 4.04 40.439499 4.65 40.440498 9.04 40.4412 5.2 40.443199 4.29 40.4454 4.15 40.4468 4.18 40.449902 4.38 40.452202 4.44 40.454498 4.15 40.455299 4.27 40.455898 3.99 40.461498 4.84 40.4632 5.02 40.4697 4.4 40.473301 3.96 40.476101 4.18 40.476601 4.29 40.478802 4.2 40.480801 4.01 40.481499 4.45 40.482399 4.55 40.4841 4.45 40.484798 8.99 40.4897 4.25 40.4902 4.02 40.494499 8.99 40.495201 9.11 40.500702 4.42 40.5023 4.04 40.509201 4.04 40.509602 4.48 40.5107 4.82 40.5168 4.85 40.523602 4.86 40.526299 4.71 40.5387 4.98 40.540199 4.26 40.540901 4.61 40.5425 3.78 40.554699 4.4 40.5644 4.14 40.565201 8.59 40.569199 4.29 40.575802 4.15 40.5783 4.03 40.585701 8.73 40.5896 4.14 40.5942 5.1 40.597099 4.17 40.600601 8.74 40.601002 5.07 40.604099 4.14 40.613701 4.75 40.614899 4.11 40.623199 4.2 40.625801 4.3 40.6278 4.22 40.630001 4.69 40.630798 4.46 40.631802 4.42 40.642399 4.64 40.6497 4.42 40.655102 4.61 40.659199 4.82 40.6628 5.02 40.666199 5.64 40.668701 4.31 40.669601 4.8 40.681499 4.48 40.683498 5.06 40.684502 5.17 40.687099 4.38 40.6959 4.18 40.698101 4.33 40.702801 4.62 40.708199 4.45 40.7145 4.73 40.716301 5.06 40.717201 4.4 40.726002 8.44 40.730202 17.93 40.7351 4.88 40.736599 4.89 40.740501 4.96 40.751801 4.41 40.753101 4.12 40.753899 4.75 40.755699 4.03 40.759499 4.31 40.763901 5.21 40.7645 4.45 40.765301 4.21 40.769001 5.03 40.7845 4.05 40.7864 4.9 40.787201 4.74 40.7915 4.37 40.7999 4.01 40.809502 5.75 40.810799 3.74 40.813599 4.46 40.814098 9.02 40.8186 4.42 40.819698 3.94 40.820202 4.85 40.828201 5.09 40.8316 4.31 40.835899 4.82 40.8396 4.48 40.8424 4.43 40.842899 5.03 40.844002 4.92 40.849701 4.3 40.8503 5.42 40.8517 4.11 40.8531 5.01 40.854198 4.39 40.856998 4.12 40.8647 14.11 40.8657 4.55 40.867001 4.81 40.869701 4.44 40.875099 5.17 40.8769 4.62 40.877499 4.56 40.879799 4.21 40.885201 4.32 40.8876 4.89 40.898102 4.4 40.8993 4.62 40.9021 4.56 40.9039 4.41 40.906502 5.63 40.910099 4.15 40.913799 9.02 40.9142 5.0 40.9165 4.02 40.9184 4.67 40.9202 4.42 40.921398 4.82 40.9286 4.13 40.935001 4.47 40.944401 5.41 40.945099 4.87 40.948002 4.0 40.9506 4.63 40.951401 4.53 40.953999 5.15 40.956501 4.73 40.9575 4.84 40.9585 5.99 40.959599 4.28 40.962299 4.04 40.967499 6.26 40.970501 3.82 40.972 4.09 40.980202 4.7 40.997101 5.2 41.002399 4.52 41.005798 4.61 41.006302 4.37 41.007702 4.09 41.0117 4.66 41.013599 4.36 41.019199 4.83 41.0201 3.84 41.021198 4.52 41.022701 4.25 41.027599 13.74 41.029301 8.86 41.030499 4.91 41.034801 4.46 41.0354 4.1 41.038399 2610.219971 41.040501 4.32 41.0443 4.58 41.045799 4.53 41.046398 3.94 41.047901 4.59 41.051201 3.97 41.054901 4.66 41.057598 8.83 41.058498 4.49 41.062401 5.01 41.066799 5.54 41.0686 9.36 41.069401 9.35 41.070599 4.23 41.071999 4.31 41.0737 8.73 41.083599 4.48 41.0896 4.62 41.0919 3.61 41.096401 4.33 41.102299 4.43 41.110298 4.62 41.118801 8.94 41.121799 8.58 41.1269 4.13 41.128201 4.97 41.1367 5.13 41.138901 4.29 41.144299 4.22 41.148399 8.61 41.149101 4.13 41.1539 5.06 41.1553 4.27 41.162399 4.42 41.163799 4.4 41.169498 8.52 41.170101 4.92 41.1712 3.89 41.1782 4.56 41.1796 4.85 41.180401 8.28 41.182301 4.48 41.192001 5.3 41.194199 3.87 41.204201 4.47 41.206699 4.76 41.2113 3.99 41.214401 3.81 41.2174 3.79 41.221298 10.37 41.226898 3.67 41.227501 4.43 41.228001 3.89 41.2309 4.73 41.2351 4.56 41.243401 4.08 41.2495 4.75 41.255001 5.25 41.257 3.91 41.259102 5.04 41.264198 5.41 41.264702 4.3 41.266399 4.36 41.271099 14.46 41.2729 5.13 41.278 4.28 41.279701 8.74 41.284199 4.72 41.2864 4.16 41.288601 4.55 41.294701 4.21 41.298401 4.78 41.2999 4.86 41.300701 5.1 41.302299 8.62 41.3088 4.54 41.312302 4.06 41.315701 3.96 41.316101 4.69 41.316502 4.12 41.319801 4.67 41.3209 4.98 41.324001 4.6 41.330399 4.47 41.3405 4.39 41.349701 5.27 41.352699 4.72 41.354 4.56 41.3559 4.27 41.358101 9.6 41.359901 5.73 41.361599 4.29 41.362801 5.4 41.364498 9.03 41.381699 4.16 41.385101 5.75 41.388302 5.2 41.390301 8.69 41.392502 4.08 41.393501 4.65 41.401699 4.15 41.405998 4.12 41.410301 3.82 41.423199 4.73 41.427502 3.96 41.429199 4.79 41.430302 4.04 41.431198 4.47 41.433201 4.65 41.443802 4.25 41.451 4.32 41.462399 4.69 41.465801 4.36 41.4692 4.63 41.4701 4.4 41.472599 8.09 41.476002 8.81 41.477001 4.88 41.478401 4.63 41.487598 4.37 41.491299 4.63 41.491901 5.32 41.493401 5.06 41.496498 4.43 41.497898 3.86 41.503899 3.83 41.5191 4.82 41.530998 9.37 41.5341 4.11 41.542801 4.55 41.547001 4.56 41.555099 4.02 41.556301 4.75 41.560398 4.94 41.561199 4.46 41.564499 5.1 41.565399 5.72 41.571899 4.03 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4.74 153.641098 4.73 153.681793 4.52 153.6996 4.74 153.717102 4.72 153.747299 4.56 153.759201 5.04 153.793503 5.58 153.941803 4.94 153.970993 4.8 154.050201 5.03 154.091202 4.48 154.149704 4.61 154.242798 9.28 154.251801 4.86 154.270798 4.51 154.340805 4.74 154.348404 4.57 154.358795 4.52 154.394608 10.89 154.413193 5.06 154.431107 4.04 154.449402 4.55 154.459396 5.07 154.499298 4.45 154.519394 4.58 154.5672 4.45 154.576706 5.57 154.593597 5.51 154.606995 5.07 154.628799 5.14 154.641495 4.73 154.649399 5.0 154.666794 35.009998 154.674698 5.74 154.724899 5.41 154.736801 4.57 154.792404 4.43 154.803299 5.09 154.813507 4.51 154.846405 5.02 154.888306 4.8 154.901993 4.69 154.916595 4.33 154.945496 4.6 154.955597 5.22 154.968307 4.84 154.976395 4.65 155.0233 10.15 155.045502 5.28 155.113602 4.2 155.148895 9.17 155.171906 4.89 155.227707 5.41 155.317398 4.61 155.3461 6.21 155.370804 4.74 155.400803 9.34 155.480392 9.61 155.494095 4.61 155.5065 4.75 155.516907 5.02 155.531998 5.76 155.575104 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157.672104 5.16 157.691696 11.35 157.701294 4.45 157.795898 9.03 157.803604 4.53 157.818695 4.7 157.838806 5.12 157.869293 4.31 157.8815 5.45 157.899002 9.86 157.9095 5.38 157.915802 4.92 157.971802 4.89 158.017502 9.24 158.024994 4.78 158.221207 4.33 158.2491 9.16 158.279404 5.08 158.365005 5.19 158.385895 9.9 158.427002 5.37 158.451904 11.23 158.467697 4.85 158.510101 4.91 158.556503 6.09 158.574799 4.39 158.614105 5.43 158.627594 4.66 158.654099 4.82 158.668304 4.85 158.685303 5.48 158.705399 4.52 158.761093 5.11 158.771805 5.48 158.813293 4.83 158.829498 5.14 158.849701 5.42 158.866501 5.19 158.887802 4.44 158.908203 6.22 158.929596 5.28 159.089798 5.11 159.174698 9.59 159.189102 4.78 159.213501 4.26 159.232498 14.46 159.276199 5.42 159.288193 5.32 159.297806 4.61 159.332504 4.33 159.388702 5.04 159.439896 5.19 159.446198 5.2 159.494202 4.69 159.508102 9.41 159.542099 4.77 159.587097 10.83 159.709 4.98 159.725906 4.23 159.736496 9.86 159.763504 7.19 159.772797 9.27 159.981705 5.06 160.037399 9.4 160.075302 5.1 160.098099 5.53 160.142593 4.9 160.179703 4.68 160.201797 4.91 160.232498 4.52 160.282104 4.45 160.326202 4.71 160.3479 5.9 160.3638 5.24 160.414902 4.74 160.423706 4.85 160.430206 4.71 160.504807 5.49 160.522598 4.92 160.622894 4.41 160.631195 5.22 160.805603 10.12 160.861694 4.95 160.880905 5.07 160.945099 10.99 160.997192 4.27 161.011398 4.59 161.021606 4.48 161.045898 5.83 161.0896 4.51 161.125595 5.22 161.134094 5.22 161.154999 4.66 161.183807 5.0 161.203094 10.19 161.2276 5.55 161.236893 5.23 161.286804 4.97 161.302094 5.04 161.352707 4.83 161.414795 4.64 161.567703 5.05 161.589294 5.23 161.623199 10.51 161.701401 4.68 161.716904 4.26 161.731003 9.94 161.758698 4.71 161.789398 4.58 161.839096 4.85 161.856201 4.95 161.864899 4.81 161.935394 10.84 161.9935 4.74 162.137802 4.8 162.1633 5.19 162.199005 4.78 162.245697 4.77 162.354797 4.63 162.368195 11.79 162.386093 4.62 162.419098 4.7 162.445404 5.86 162.502304 6.46 162.533401 5.11 162.541794 4.52 162.576904 5.19 162.5914 5.72 162.637299 15.51 162.645203 15.0 162.682693 5.06 162.768494 4.83 162.799896 4.79 162.827499 4.61 162.892899 9.95 162.949799 4.59 END IONS BEGIN IONS TITLE=CCMSLIB00013935309 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paracetamol; Acetaminophen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935309 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935309 SCANS=1528 40.005798 4.8 40.0089 4.88 40.014198 4.25 40.017101 4.31 40.017899 4.34 40.019501 4.07 40.024101 4.99 40.030899 4.12 40.034199 4.18 40.035801 4.24 40.036999 3.97 40.038502 5.01 40.040798 5.28 40.048599 4.28 40.050598 4.62 40.056599 9.44 40.066898 4.69 40.067699 4.7 40.078602 4.55 40.079899 4.51 40.086498 4.01 40.087299 4.4 40.093498 5.25 40.095402 4.73 40.096001 4.3 40.098499 5.15 40.1007 4.31 40.116699 4.58 40.118999 4.1 40.126801 4.5 40.129601 4.37 40.132099 4.18 40.133099 3.98 40.137001 8.98 40.148201 3.94 40.150398 4.05 40.1539 4.58 40.156399 4.23 40.158298 4.23 40.1674 4.73 40.1744 4.4 40.176399 4.6 40.177799 4.92 40.179401 5.02 40.185299 4.73 40.189098 4.87 40.194698 4.18 40.198502 4.6 40.201801 5.33 40.207001 4.35 40.211498 9.11 40.212101 4.31 40.214699 4.78 40.224098 4.51 40.226601 4.72 40.234501 3.94 40.235901 4.26 40.240002 4.62 40.243698 4.23 40.244499 4.7 40.252998 4.28 40.263401 4.0 40.265099 4.54 40.2659 5.26 40.2677 4.75 40.2724 4.22 40.278301 4.46 40.283699 4.06 40.284199 4.32 40.287399 5.33 40.288898 5.31 40.2901 4.33 40.291401 4.32 40.298199 5.27 40.302898 4.39 40.308399 4.88 40.3088 5.1 40.313099 5.0 40.314201 4.41 40.321098 8.93 40.3232 4.54 40.326199 9.38 40.329498 4.14 40.334301 4.33 40.335701 4.41 40.338402 3.84 40.341099 4.24 40.341801 4.37 40.3423 4.05 40.345001 3.88 40.346401 4.71 40.350201 4.46 40.3535 5.7 40.359299 8.74 40.360401 4.18 40.362099 4.26 40.363701 4.17 40.3652 8.93 40.367699 4.97 40.368599 4.65 40.371201 3.94 40.372501 4.42 40.3792 4.1 40.390999 3.99 40.391602 4.23 40.393398 4.81 40.394901 4.72 40.404999 4.01 40.4147 4.53 40.417198 9.05 40.419399 4.59 40.420502 4.64 40.425201 4.12 40.4338 4.45 40.437698 4.88 40.440102 4.6 40.442699 4.52 40.445301 4.37 40.451698 4.4 40.454498 4.22 40.459099 4.54 40.4613 4.84 40.4636 4.42 40.4743 4.45 40.479099 9.01 40.486301 9.19 40.4953 5.09 40.500999 4.86 40.501499 4.3 40.512901 4.48 40.515301 4.42 40.526402 8.52 40.527802 4.05 40.531399 4.78 40.532101 8.26 40.532799 3.79 40.533901 9.46 40.5345 8.91 40.538601 7.83 40.541199 4.38 40.543598 4.47 40.545101 8.65 40.5522 4.96 40.5644 4.26 40.565601 4.98 40.567501 4.31 40.570702 4.63 40.571098 4.32 40.573898 4.6 40.5756 9.32 40.5811 3.78 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155.148697 4.51 155.167892 5.06 155.183899 4.71 155.211105 4.46 155.242905 4.87 155.277603 4.39 155.309097 4.59 155.331696 5.45 155.387604 4.59 155.398499 4.77 155.408905 4.81 155.4189 5.12 155.426697 4.76 155.466599 5.66 155.479004 4.66 155.508698 5.18 155.569107 4.59 155.592499 10.35 155.600098 9.36 155.632904 5.26 155.664902 4.28 155.681305 9.5 155.708694 5.54 155.729004 5.18 155.751999 5.35 155.764099 4.79 155.7715 4.95 155.785797 9.24 155.861099 4.58 155.869202 4.37 155.878204 4.94 155.895905 9.96 155.923401 4.79 156.032898 5.42 156.072495 4.59 156.085602 9.66 156.109299 5.99 156.164307 4.72 156.187302 4.89 156.268097 5.97 156.303101 5.2 156.319107 4.35 156.367401 5.06 156.376205 9.73 156.405396 5.0 156.473297 5.03 156.489304 5.14 156.496094 4.42 156.557297 5.0 156.610001 4.97 156.621796 4.83 156.660004 5.74 156.733994 14.53 156.748703 4.59 156.767593 4.91 156.811996 4.6 156.895996 11.02 156.934204 4.46 156.983307 4.58 157.013504 9.86 157.035095 5.03 157.117401 5.06 157.135193 5.03 157.213303 4.79 157.274902 4.89 157.291504 9.36 157.395203 5.41 157.404099 10.23 157.459198 4.54 157.491196 4.76 157.505997 9.68 157.528503 5.23 157.586899 5.24 157.637497 4.95 157.658493 4.85 157.688202 4.64 157.696106 10.54 157.735596 5.27 157.763901 5.03 157.7798 4.42 157.799301 4.9 157.818695 4.96 157.827301 4.34 157.837296 4.61 157.855194 5.04 157.893494 9.51 157.908096 4.58 158.012405 4.72 158.073502 5.21 158.084305 5.04 158.116302 10.14 158.161407 4.3 158.205597 6.05 158.217804 5.19 158.384705 14.14 158.404999 10.64 158.474106 4.61 158.496506 5.07 158.506302 4.86 158.531799 4.28 158.570099 4.9 158.595398 11.42 158.611099 4.88 158.641403 5.52 158.669098 4.82 158.694901 4.47 158.733505 4.38 158.784393 5.5 158.819107 19.469999 158.928604 4.9 158.9767 5.06 159.021301 4.77 159.053696 5.18 159.088806 4.71 159.139801 5.01 159.148605 10.0 159.179703 5.21 159.224899 5.55 159.259293 6.33 159.276306 5.2 159.296799 5.4 159.319794 5.02 159.378998 9.88 159.536804 13.72 159.553894 5.19 159.5961 4.94 159.605103 4.84 159.647995 5.0 159.672195 5.39 159.680298 5.2 159.695007 5.0 159.735306 4.68 159.754303 5.17 159.778107 4.44 159.791397 10.15 159.841003 4.49 159.866592 5.83 159.890198 5.7 159.910797 4.84 159.936798 10.01 159.975693 9.34 159.997604 4.93 160.018402 4.88 160.048798 5.31 160.096497 5.72 160.114502 4.77 160.146805 5.02 160.188599 4.64 160.210205 4.71 160.264999 4.63 160.276001 5.55 160.399902 10.16 160.432495 5.09 160.450699 5.2 160.541504 4.81 160.597107 14.57 160.609802 5.14 160.653198 5.0 160.666901 4.6 160.684402 10.16 160.707596 4.94 160.778 10.85 160.789993 5.67 160.808701 6.15 160.837494 9.78 160.848602 5.48 160.892593 4.84 160.9198 4.94 160.953293 4.32 160.973099 4.39 161.006699 10.72 161.070099 4.85 161.172394 6.41 161.197601 4.71 161.223602 4.86 161.249298 5.02 161.267899 4.9 161.286697 10.08 161.308395 4.72 161.345795 5.97 161.357895 4.85 161.390503 4.71 161.399506 4.48 161.417099 5.13 161.445999 5.07 161.464493 9.33 161.512207 4.7 161.521194 5.31 161.542694 4.93 161.611206 4.63 161.699799 4.83 161.730194 4.63 161.756699 4.39 161.8013 5.16 161.885101 4.79 161.898605 4.86 161.958694 5.27 162.044006 5.55 162.064606 4.64 162.121094 9.63 162.208801 5.68 162.219406 10.61 162.239807 5.08 162.324097 5.63 162.343597 4.68 162.415298 5.22 162.423294 4.78 162.516907 4.75 162.548294 4.77 162.570404 10.74 162.579498 5.44 162.630295 4.9 162.666702 4.72 162.741898 5.2 162.7686 4.85 162.806503 9.52 162.8806 4.47 162.953995 4.72 162.966507 9.32 162.978302 9.61 END IONS BEGIN IONS TITLE=CCMSLIB00013935310 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paracetamol; Acetaminophen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935310 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935310 SCANS=1529 40.003399 5.44 40.0121 4.23 40.015499 4.41 40.025799 11.3 40.0284 5.49 40.030399 9.44 40.038101 4.44 40.043701 4.47 40.0495 5.08 40.054199 4.63 40.054901 4.39 40.0658 5.52 40.073399 4.12 40.074402 4.87 40.080898 4.86 40.081902 4.05 40.083199 4.63 40.090801 4.1 40.0961 4.74 40.099098 4.94 40.108799 4.51 40.121101 5.6 40.133202 5.22 40.139801 4.44 40.1497 4.51 40.1553 5.51 40.155998 4.93 40.1604 4.56 40.175499 4.96 40.180901 4.32 40.182098 4.83 40.185101 4.99 40.1922 4.64 40.202 4.38 40.2034 4.4 40.2038 10.85 40.204899 5.33 40.208801 4.95 40.2136 4.36 40.2187 4.82 40.2206 5.05 40.2243 4.14 40.228298 4.73 40.229698 4.3 40.232899 5.34 40.234001 4.71 40.237598 4.16 40.241501 4.05 40.248001 8.44 40.2505 4.17 40.260399 4.76 40.2621 6.29 40.2673 5.09 40.2794 5.26 40.283501 4.65 40.290798 4.6 40.295799 5.05 40.298199 4.72 40.298698 4.53 40.300999 4.79 40.304298 4.39 40.311199 4.6 40.321098 4.23 40.324902 4.91 40.3255 4.98 40.3367 9.71 40.337502 9.4 40.3381 4.08 40.343399 4.95 40.344398 8.77 40.3563 4.25 40.3591 4.36 40.359699 4.28 40.360199 5.22 40.362598 4.63 40.372002 4.85 40.373001 4.61 40.3736 4.51 40.3783 8.8 40.381599 4.52 40.383801 4.74 40.384998 4.58 40.388802 4.7 40.3895 8.28 40.393501 4.9 40.394402 3.95 40.3951 4.44 40.400398 4.16 40.401501 4.42 40.408699 4.79 40.416401 4.28 40.428001 4.22 40.434399 4.09 40.437901 4.39 40.438801 4.85 40.439301 4.16 40.446899 4.82 40.452301 5.17 40.4533 4.65 40.4561 3.7 40.467602 4.48 40.471401 4.38 40.473499 6.2 40.487099 4.36 40.489899 5.69 40.494301 8.99 40.495098 4.51 40.4977 4.11 40.501099 4.83 40.511002 4.7 40.515099 4.28 40.515701 9.15 40.521702 4.52 40.5243 4.89 40.527802 4.7 40.5373 4.74 40.542702 4.8 40.555 4.31 40.560699 4.23 40.564499 4.61 40.5676 4.39 40.569801 5.54 40.570801 4.65 40.571602 4.75 40.5746 4.15 40.575199 4.34 40.577202 4.02 40.579399 5.37 40.581902 4.17 40.584599 4.39 40.585499 4.55 40.5863 4.13 40.587502 3.75 40.5886 4.56 40.591702 5.15 40.598598 5.02 40.603001 4.21 40.6036 4.79 40.608601 14.42 40.610001 4.88 40.6105 9.21 40.612301 4.87 40.615898 4.22 40.616501 9.99 40.619701 5.42 40.6213 4.49 40.626701 5.29 40.631901 4.69 40.632702 4.78 40.633301 4.18 40.6371 4.18 40.6399 4.33 40.6441 5.8 40.6446 4.62 40.647999 5.16 40.650799 4.34 40.655602 8.89 40.660198 4.22 40.6609 4.66 40.6656 4.28 40.6674 4.61 40.6856 4.76 40.686699 4.35 40.689899 4.5 40.6903 4.16 40.692799 4.55 40.6954 4.57 40.696701 4.37 40.7015 4.23 40.7024 3.88 40.705601 8.81 40.708599 4.85 40.7099 4.3 40.713501 4.6 40.7169 4.94 40.722301 9.68 40.723801 4.1 40.732201 4.36 40.7453 4.23 40.748402 4.37 40.748901 5.13 40.750599 4.16 40.756802 5.12 40.757801 4.99 40.762798 5.81 40.766499 5.1 40.768398 4.97 40.774799 9.76 40.7813 5.01 40.7854 5.37 40.786098 4.75 40.786598 4.78 40.7873 9.69 40.7915 4.34 40.7924 5.08 40.795399 4.07 40.796398 4.93 40.799 4.32 40.805401 5.4 40.807201 4.92 40.810101 8.86 40.811298 9.82 40.812302 8.89 40.813999 9.61 40.8153 4.28 40.821098 4.06 40.831001 5.01 40.8391 4.88 40.8424 4.6 40.847401 4.44 40.861801 4.67 40.8629 4.6 40.866798 8.23 40.869202 4.72 40.869598 4.19 40.870201 4.54 40.8708 10.52 40.871399 4.72 40.874401 4.31 40.877602 4.42 40.892601 4.95 40.894501 4.86 40.895199 4.71 40.897701 9.23 40.9011 4.24 40.901699 4.2 40.915298 8.18 40.918499 4.26 40.923801 4.83 40.9254 4.34 40.935398 4.98 40.936501 3.83 40.9412 4.45 40.9468 4.71 40.950699 4.58 40.953098 4.64 40.955002 4.77 40.959 4.39 40.960098 3.82 40.962601 4.38 40.966202 4.26 40.9678 5.13 40.968498 5.16 40.969898 9.39 40.971901 3.81 40.974701 4.5 40.980801 4.86 40.982399 4.5 40.985699 4.21 40.9884 4.88 40.989899 4.58 40.9953 3.85 41.000999 4.46 41.003101 5.08 41.006001 4.31 41.015301 4.2 41.0168 9.11 41.0182 4.53 41.020199 4.39 41.0238 4.04 41.025799 695.659973 41.028099 4.73 41.0336 4.67 41.038399 6673.52002 41.0401 4.58 41.047501 4.94 41.053501 4.94 41.054901 4.71 41.056301 4.37 41.0574 4.0 41.067902 4.68 41.073299 4.32 41.077499 4.73 41.083099 4.03 41.084 5.85 41.088402 4.65 41.0914 5.39 41.092201 5.08 41.094799 4.19 41.097801 4.77 41.099098 8.63 41.101501 4.2 41.104301 5.09 41.105202 4.1 41.106499 8.21 41.108101 4.21 41.1091 5.31 41.112202 4.72 41.114899 4.65 41.115501 9.0 41.1213 4.31 41.128399 4.36 41.1306 5.57 41.134399 8.3 41.134899 4.01 41.138699 4.47 41.145 5.21 41.145901 4.96 41.150398 9.79 41.1539 4.37 41.1563 8.83 41.162998 4.41 41.1675 5.3 41.168701 8.3 41.171001 5.06 41.1758 4.33 41.176399 4.47 41.1786 8.61 41.180901 4.74 41.188301 4.56 41.1912 5.53 41.194199 4.48 41.1954 4.64 41.1964 4.87 41.1991 4.56 41.2033 4.2 41.2104 4.61 41.214699 4.25 41.216702 4.56 41.2192 4.0 41.220402 4.6 41.221199 5.23 41.226501 4.35 41.231998 4.43 41.233799 4.85 41.2365 5.78 41.239899 4.59 41.241402 4.59 41.243 5.2 41.246101 4.72 41.2519 8.96 41.2537 4.64 41.260799 9.29 41.2654 4.94 41.266102 4.17 41.267101 5.29 41.267799 5.45 41.2714 4.78 41.2742 5.21 41.276299 4.04 41.280998 5.05 41.2882 5.71 41.292999 4.52 41.2952 4.59 41.301399 4.65 41.310902 5.18 41.3148 4.25 41.317699 4.47 41.322498 4.73 41.3237 3.94 41.3251 4.45 41.328899 9.63 41.3339 4.95 41.336498 4.35 41.337101 4.69 41.337898 4.43 41.344101 9.11 41.345402 4.5 41.353298 9.47 41.354198 4.13 41.3591 4.38 41.368 4.46 41.373001 5.48 41.386501 4.15 41.387299 4.69 41.3937 4.35 41.3946 5.06 41.399399 4.32 41.405998 4.15 41.407398 4.47 41.411098 4.42 41.416302 4.95 41.417 9.08 41.423401 4.8 41.429199 4.49 41.436901 4.55 41.4473 4.42 41.453098 16.15 41.454102 4.97 41.4585 5.14 41.459 4.36 41.462898 4.72 41.465 4.61 41.474201 4.59 41.474899 4.5 41.488998 8.56 41.490398 4.55 41.492298 10.79 41.495602 4.57 41.496201 3.99 41.504002 4.15 41.507999 4.35 41.510201 4.63 41.5121 4.6 41.5145 4.49 41.5154 4.46 41.520802 5.13 41.524399 4.93 41.529301 5.0 41.536999 4.44 41.543098 4.31 41.564899 9.78 41.566898 10.54 41.581001 4.29 41.583 4.08 41.584599 9.48 41.588001 3.66 41.594799 4.15 41.597198 4.25 41.601799 4.04 41.606899 4.42 41.608002 4.92 41.612999 4.78 41.615799 4.54 41.622799 4.99 41.6259 10.2 41.634399 4.6 41.638699 4.17 41.646 4.72 41.6479 5.22 41.650299 4.58 41.651402 3.98 41.657799 4.47 41.659698 4.58 41.660198 9.14 41.663502 4.32 41.664398 4.59 41.665298 4.04 41.6675 4.85 41.6693 4.57 41.670502 4.43 41.671101 4.36 41.673599 4.56 41.675598 5.17 41.6861 4.09 41.688599 4.37 41.689999 4.93 41.695 4.72 41.699001 4.63 41.706699 9.26 41.708 4.1 41.712101 5.35 41.739101 5.47 41.757401 4.68 41.763 4.67 41.766701 4.44 41.771702 4.74 41.772598 4.5 41.781799 5.12 41.7845 4.12 41.791199 4.42 41.792301 4.64 41.793999 4.75 41.8009 5.21 41.805099 4.68 41.805698 4.63 41.806999 5.09 41.8088 4.55 41.811298 5.33 41.815899 5.34 41.818001 5.13 41.820801 4.52 41.823299 9.15 41.8293 5.52 41.8297 4.16 41.837799 5.92 41.843201 4.35 41.8536 4.35 41.865398 9.02 41.869099 5.32 41.869598 4.59 41.872501 4.93 41.873299 5.12 41.879398 4.82 41.8806 5.07 41.8853 4.4 41.8894 4.7 41.890999 4.6 41.896099 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4.37 149.959396 4.98 150.038803 5.4 150.069 10.21 150.077393 5.33 150.098206 4.92 150.119705 5.15 150.203903 5.23 150.236801 5.13 150.269897 5.05 150.300293 5.15 150.311798 10.48 150.331696 5.24 150.349197 4.67 150.408005 4.65 150.430405 5.3 150.472595 5.22 150.512894 5.16 150.523804 5.09 150.539795 4.64 150.562607 5.12 150.617996 5.32 150.6819 4.79 150.738693 9.33 150.760101 5.35 150.785095 5.28 150.799301 4.66 150.858704 5.14 150.872101 10.62 150.923096 10.14 150.972595 4.72 151.104294 4.71 151.123795 5.4 151.140305 10.62 151.160599 4.91 151.166397 9.98 151.184601 5.27 151.192993 10.17 151.203995 14.31 151.2677 5.47 151.279907 10.09 151.299896 4.99 151.336807 5.84 151.452194 5.4 151.461502 10.47 151.471893 4.65 151.480103 5.08 151.508698 9.42 151.516602 5.51 151.523407 4.69 151.539597 9.73 151.567398 5.23 151.612396 5.19 151.628403 5.11 151.648193 5.08 151.693207 15.39 151.701904 4.92 151.728195 9.82 151.759003 5.3 151.769501 5.84 151.813904 4.66 151.886703 5.54 151.916702 5.57 151.981598 4.73 151.989304 5.97 152.028397 4.97 152.096298 4.64 152.117096 10.39 152.1689 4.46 152.177902 9.77 152.221695 4.97 152.227493 4.91 152.299393 5.6 152.313507 5.03 152.326294 4.87 152.345795 10.05 152.364304 4.78 152.416397 5.51 152.433197 4.91 152.462402 10.43 152.495499 6.07 152.5242 5.39 152.532501 4.5 152.570404 5.11 152.609406 4.35 152.615295 4.83 152.645706 10.13 152.653107 5.9 152.694 4.46 152.779205 5.68 152.785095 6.35 152.811005 5.55 152.8237 5.28 152.830597 5.53 152.852798 5.38 152.8806 4.61 152.960297 5.28 152.996994 5.21 153.006699 10.47 153.035095 4.84 153.084305 4.76 153.123001 4.42 153.148499 5.14 153.160797 5.25 153.262894 4.54 153.285797 6.22 153.358505 5.04 153.367706 5.55 153.387497 10.34 153.399796 4.67 153.418594 6.03 153.429993 6.45 153.482803 4.98 153.646194 5.15 153.654602 5.0 153.716293 5.03 153.753204 5.1 153.771301 4.8 153.826797 4.43 153.990204 5.81 154.084198 5.1 154.108505 4.8 154.125198 6.08 154.1436 11.09 154.163101 5.38 154.170593 5.26 154.199905 9.78 154.245697 4.59 154.262695 4.79 154.324997 4.87 154.350906 4.75 154.541107 5.04 154.577301 11.65 154.668106 36.630001 154.676102 10.05 154.6884 5.27 154.710098 11.39 154.722702 5.16 154.759796 5.06 154.772598 5.35 154.792892 9.38 154.802902 4.74 154.810699 5.19 154.841995 4.89 154.910004 5.07 154.924103 5.27 154.951294 5.07 155.076401 4.89 155.099197 4.35 155.114304 5.41 155.136505 4.51 155.198395 4.67 155.259293 4.48 155.285797 4.69 155.327805 4.96 155.418594 5.51 155.462601 4.51 155.508896 4.77 155.748199 4.68 155.757706 9.47 155.801193 15.09 155.846695 11.31 155.869598 4.61 155.881195 4.89 155.899307 5.97 155.916595 5.47 155.938705 4.55 155.947495 10.74 155.956604 5.16 155.982101 4.47 156.004501 5.48 156.019897 5.41 156.048096 5.08 156.054794 5.36 156.074203 4.47 156.127304 5.37 156.143295 4.96 156.162292 4.94 156.210907 5.17 156.226898 4.73 156.247604 6.23 156.263702 5.19 156.278107 5.97 156.4142 4.64 156.533203 5.49 156.561203 4.94 156.569794 10.33 156.595795 10.0 156.685699 4.7 156.714096 9.66 156.7677 5.2 156.778107 4.63 156.833206 4.41 156.850006 5.07 156.974396 4.47 156.9832 10.69 156.996307 5.58 157.0168 4.58 157.044098 4.71 157.089203 5.27 157.102905 4.55 157.149597 5.64 157.195999 4.75 157.263794 5.32 157.316895 10.87 157.348694 4.84 157.357407 5.79 157.379105 6.29 157.403305 5.43 157.4534 10.2 157.461594 5.23 157.520401 4.97 157.529297 5.54 157.537903 5.08 157.656799 9.44 157.750702 5.24 157.771103 6.11 157.793198 5.06 157.804596 5.54 157.837097 9.68 157.848099 4.55 157.8573 4.87 157.865097 5.32 157.903107 4.78 157.931107 5.53 158.096298 9.45 158.140305 5.19 158.157593 4.64 158.189804 4.99 158.277298 4.89 158.313705 5.0 158.367996 10.14 158.418106 5.53 158.486603 4.94 158.553497 5.69 158.5616 4.59 158.582108 5.04 158.617294 5.48 158.6436 5.27 158.707596 4.84 158.749802 10.53 158.790802 5.13 158.800507 5.25 158.807297 10.03 158.831802 4.8 158.862396 4.71 158.8862 4.97 158.9142 4.73 158.924393 5.28 158.946198 4.58 158.954697 4.77 158.981003 5.61 159.008896 5.34 159.031693 4.9 159.047302 4.73 159.054001 4.66 159.0923 5.47 159.107193 5.17 159.143799 6.87 159.151001 4.43 159.178696 9.02 159.201004 5.04 159.232605 5.53 159.296494 9.37 159.312805 15.67 159.408493 5.49 159.4245 5.25 159.439499 9.92 159.491394 5.58 159.565201 4.77 159.582703 4.9 159.606506 4.79 159.613602 5.45 159.654007 4.76 159.712494 6.1 159.721893 4.88 159.730392 10.34 159.782196 5.33 159.826599 5.69 159.847397 4.93 159.860306 4.73 159.876297 5.55 159.932907 10.27 159.940399 6.26 159.964905 4.77 160.023407 6.05 160.053406 4.88 160.060104 4.5 160.097504 5.1 160.108398 4.62 160.164703 4.6 160.204407 15.79 160.236603 16.209999 160.279205 5.98 160.337204 4.94 160.345001 5.6 160.376099 9.53 160.415802 5.45 160.442398 5.55 160.449097 5.14 160.483002 4.33 160.503098 5.29 160.596497 4.64 160.662598 5.38 160.686996 6.79 160.712799 5.46 160.773499 4.56 160.780197 5.13 160.795303 4.69 160.814194 11.01 160.887299 4.99 160.918701 4.7 160.929703 4.66 160.992706 5.21 161.037399 5.33 161.067993 5.09 161.084793 5.62 161.094193 11.84 161.104599 5.04 161.131104 5.32 161.171295 5.03 161.179306 10.68 161.243607 5.15 161.271805 4.61 161.324707 5.82 161.3358 4.86 161.348404 5.79 161.400101 11.22 161.443207 4.78 161.496506 4.24 161.558197 4.79 161.573807 4.78 161.584793 5.23 161.622803 5.35 161.644699 10.4 161.679504 5.5 161.718994 4.65 161.759506 5.26 161.838394 4.36 161.852905 5.56 161.901901 5.47 161.913696 4.29 161.947205 5.33 161.993896 5.3 162.062698 5.24 162.078903 14.18 162.146103 4.81 162.190704 5.79 162.279099 5.15 162.340805 10.67 162.369095 5.68 162.388107 5.13 162.423401 5.81 162.534393 15.3 162.5681 4.54 162.578201 6.07 162.5858 5.12 162.604294 6.76 162.624207 4.76 162.654907 4.66 162.690002 5.34 162.789505 5.82 162.797501 5.0 162.822495 4.72 162.856094 4.64 162.897797 4.74 162.9095 4.16 162.940704 4.52 162.9832 4.47 162.993393 5.99 END IONS BEGIN IONS TITLE=CCMSLIB00013935311 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenylbutazone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 INCHIAUX=VYMDGNCVAMGZFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935311 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935311 SCANS=1530 52.917599 14749.509766 52.919102 16836.410156 55.017799 6175.839844 59.048801 29542.730469 69.069801 27464.630859 71.085403 108241.359375 92.0494 32502.75 93.057198 40708.140625 94.065002 143693.828125 95.049004 12654.419922 97.064697 35091.871094 99.080399 9175.480469 104.0494 18488.660156 106.065102 14672.44043 111.043999 57334.628906 117.090698 8845.389648 118.065201 6841.279785 120.044296 800917.25 121.047798 8331.80957 125.0597 15550.330078 130.065399 7025.390137 132.044296 66470.1875 132.080505 5081.200195 134.059998 7618.990234 138.054901 7724.129883 146.059906 64608.5 148.112 30328.169922 160.063004 10501.509766 160.112 223358.4375 162.054901 11661.120117 162.127701 180001.234375 172.112 35944.269531 174.054993 14378.139648 186.092194 5888.200195 188.106903 718912.8125 189.110306 16780.089844 190.122498 720174.9375 191.125702 17772.339844 200.106903 15017.0 206.117599 15630.049805 211.086502 538272.5625 212.089706 12509.860352 216.101807 164345.765625 253.097107 31465.330078 263.154297 25195.140625 265.170013 20669.490234 281.164795 30107.359375 291.148987 17967.490234 309.159698 2115955.0 309.202087 14925.080078 310.162903 99248.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013935312 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenylbutazone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 INCHIAUX=VYMDGNCVAMGZFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935312 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935312 SCANS=1531 55.0177 46319.269531 65.038498 87602.296875 69.069801 88305.796875 71.085403 64728.269531 92.0494 311930.9375 93.033401 133340.75 93.057198 84826.03125 94.065002 337683.5 95.049004 102213.148438 97.064697 66941.15625 104.0494 63270.128906 106.065102 111664.296875 111.043999 218393.34375 120.044296 1273046.5 130.065094 43378.300781 132.044403 188030.75 133.052094 36344.519531 134.059998 52254.300781 146.060104 195774.703125 148.112106 48189.929688 160.063004 39543.820312 160.112106 659307.5 162.127808 299759.65625 172.112198 49262.929688 174.054993 72110.640625 188.107101 460185.8125 190.122604 292229.03125 211.0867 344664.84375 216.102005 42374.210938 309.160187 58018.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013935313 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenylbutazone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 INCHIAUX=VYMDGNCVAMGZFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935313 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935313 SCANS=1532 41.038502 32630.419922 55.0177 97633.273438 57.069698 32306.550781 65.038399 297026.1875 69.069702 93710.84375 77.038498 79706.953125 92.049301 793464.0625 93.033401 120543.179688 93.057198 112327.929688 94.041199 43059.628906 94.065002 426104.71875 95.049004 367219.75 97.064697 39843.160156 104.0494 184029.125 105.033401 39580.261719 105.044601 52383.261719 106.065002 263914.875 111.043999 177020.921875 118.065002 54006.269531 120.044296 686802.75 130.065094 75704.648438 131.072906 34170.648438 132.044296 229352.234375 132.080704 33712.171875 133.052094 126845.96875 134.059906 56534.171875 146.059998 193587.234375 160.112106 416139.90625 162.127808 98539.289062 174.054993 64766.640625 188.106995 92036.039062 190.122604 43528.039062 211.0867 138204.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013935314 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenylbutazone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 INCHIAUX=VYMDGNCVAMGZFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935314 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935314 SCANS=1533 41.0383 44822.921875 55.017601 120434.21875 57.069599 41034.609375 65.0383 472140.3125 69.069603 62343.070312 77.0383 185005.046875 92.049202 841873.3125 93.033203 52761.941406 93.056999 123324.84375 94.0411 49224.171875 94.064796 408995.6875 95.048798 771655.375 104.049202 252324.671875 105.033302 42433.96875 105.044403 127659.132812 106.064903 284158.9375 111.0438 77650.210938 118.064796 66997.90625 120.044098 219807.109375 130.065002 92361.390625 132.044205 174023.75 133.052002 164124.0625 146.059906 123120.859375 160.112 122742.070312 182.083801 49441.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013935315 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenylbutazone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 INCHIAUX=VYMDGNCVAMGZFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935315 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935315 SCANS=1534 41.0383 147503.984375 51.022701 151299.171875 55.017601 355025.03125 65.0383 1664745.625 77.0382 872415.875 79.053902 150693.65625 92.049103 1872953.625 93.056999 357632.25 94.041 146014.984375 94.064796 942921.3125 95.048798 3298644.75 104.049103 586208.25 105.044403 580328.5 106.064796 640946.5625 117.056999 121847.429688 118.064796 235116.953125 120.044098 194002.609375 130.064896 259867.3125 132.044098 300159.375 133.051895 385616.375 146.059799 199480.8125 182.083694 141395.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013935316 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenylbutazone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 INCHIAUX=VYMDGNCVAMGZFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935316 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935316 SCANS=1535 51.022701 485187.21875 55.017502 418782.3125 65.0383 2350943.0 77.0382 1549963.125 92.049103 1510591.75 93.056999 442078.6875 94.064796 813570.875 95.048798 4993877.0 104.049103 517494.46875 105.044403 901270.75 106.064796 509951.6875 118.064796 321158.875 130.064896 270356.4375 133.051895 283666.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935317 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenylbutazone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 INCHIAUX=VYMDGNCVAMGZFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935317 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935317 SCANS=1536 51.022701 649251.0625 55.017601 310523.71875 65.0383 1650957.375 69.069603 142653.765625 77.0383 1100007.75 79.054001 134349.921875 91.054001 161582.9375 92.049202 1901212.625 93.057098 376363.875 94.0411 141261.59375 94.064903 966431.3125 95.048897 3256762.25 104.049301 594924.875 105.044502 617274.5 106.064903 676686.875 111.0439 308800.28125 117.057098 128969.34375 118.064903 251774.609375 120.044197 740984.8125 130.065002 259556.90625 132.044296 413402.90625 133.052002 364189.4375 146.059998 328831.71875 160.112106 457390.0625 182.083893 122571.328125 211.086807 168728.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935318 PEPMASS=253.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenytoin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935318 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935318 SCANS=1537 52.917 7430.930176 52.9193 12839.339844 175.050201 20958.580078 182.096298 285743.4375 210.091202 6568.120117 225.102295 79812.523438 253.097595 54078.140625 253.142303 13741.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013935319 PEPMASS=253.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenytoin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935319 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935319 SCANS=1538 52.917301 10543.610352 52.918499 9721.070312 52.919498 3254.5 104.049103 51769.140625 105.033096 10421.610352 132.044205 19528.509766 182.096298 476184.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013935320 PEPMASS=253.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenytoin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935320 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935320 SCANS=1539 43.017601 4433.350098 52.916901 12659.589844 52.917801 3041.719971 52.9193 13832.349609 104.049103 255093.796875 105.033203 12946.929688 132.044006 25430.929688 182.096298 274354.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935321 PEPMASS=253.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenytoin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935321 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935321 SCANS=1540 79.053802 5328.959961 95.048698 30315.419922 104.049103 460197.84375 105.033096 9838.69043 132.044006 18049.939453 147.669907 19130.460938 147.679993 31290.320312 147.690506 38184.691406 147.700897 21012.269531 147.711197 13434.209961 182.0961 67807.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013935322 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Praziquantel_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1 INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935322 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935322 SCANS=1541 83.085403 552171.6875 146.096298 112559.648438 203.117798 6566047.5 204.120895 165993.0625 313.190887 2430302.75 314.194092 107545.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013935323 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Praziquantel_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1 INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935323 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935323 SCANS=1542 41.038601 7070.939941 44.049301 7572.740234 52.917599 9584.339844 52.9184 4368.810059 52.9193 4257.680176 55.054001 260826.859375 72.044403 9381.94043 83.085297 2586556.75 84.0886 34357.609375 111.080299 44757.96875 121.064499 6968.259766 129.069702 22560.759766 130.065308 8610.910156 132.080704 278246.1875 144.080704 19732.449219 146.096298 308754.34375 147.099899 5972.890137 158.096405 69523.320312 173.107193 13143.379883 174.091293 479242.40625 175.094696 9223.5 175.122894 288135.09375 176.1073 4776.370117 176.1259 6565.77002 185.107895 4777.410156 201.1026 7269.52002 202.399307 4102.890137 203.117905 4396115.0 203.840897 4414.779785 204.121094 121644.546875 256.169891 46187.25 285.196289 45717.378906 313.191711 50299.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935324 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Praziquantel_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1 INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935324 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935324 SCANS=1543 41.038502 11896.139648 44.049301 30483.019531 52.917198 12139.139648 52.9184 8473.639648 53.038399 8757.860352 55.054001 942821.625 55.058701 16932.730469 72.044098 69314.03125 83.085197 2932606.75 84.0886 41065.589844 105.069603 14665.94043 117.069702 29113.230469 121.064499 10304.669922 129.069595 141114.046875 130.064896 26235.859375 131.072693 15127.269531 132.080597 926286.0625 133.083893 16878.300781 144.080597 69699.148438 146.096207 392698.40625 147.099503 7370.459961 158.096207 110283.257812 173.1073 15881.730469 174.091202 1362859.5 175.094604 30007.5 175.122803 147472.96875 185.1073 15774.910156 203.117798 1125508.5 204.120895 29628.089844 256.169708 38076.121094 285.196411 10562.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013935325 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Praziquantel_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1 INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935325 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935325 SCANS=1544 44.049301 44599.140625 55.054001 1705489.5 72.044197 129399.382812 83.085297 1946994.0 117.069702 95317.789062 129.069702 324617.6875 130.065002 55887.878906 131.0728 51110.371094 132.080704 1150208.25 144.080704 89923.0 145.088501 43925.28125 146.096298 452446.5625 158.096405 88357.242188 174.091293 1060980.75 203.117996 128940.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013935326 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Praziquantel_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1 INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935326 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935326 SCANS=1545 55.053902 4009732.5 72.043999 221941.875 83.085197 1949457.75 105.069603 157619.40625 115.054001 119406.296875 117.069603 333351.625 128.061798 214656.484375 129.069595 827035.9375 130.064896 226531.4375 131.072693 187377.96875 132.080597 2121466.5 144.080597 189616.453125 145.088394 215472.453125 146.096298 679177.4375 174.091293 824088.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935327 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Praziquantel_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1 INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935327 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935327 SCANS=1546 41.0383 196742.671875 55.053902 5600044.5 72.043999 187557.484375 83.085197 1174820.25 91.053902 167306.5625 105.069603 465644.375 115.053902 382649.625 117.057098 342855.40625 117.069603 507533.78125 128.061798 509943.25 129.069595 866163.25 130.064896 533129.75 131.072693 284859.3125 132.080505 2279011.5 144.080505 275201.375 145.088303 315452.15625 146.096207 413292.65625 174.091293 308250.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013935328 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Praziquantel_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1 INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935328 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935328 SCANS=1547 53.038502 79459.453125 55.0541 3520971.25 72.044197 183912.3125 83.085403 3349704.0 91.0541 168060.328125 103.0541 113610.382812 105.069801 317842.84375 115.0541 329096.09375 117.057198 347787.25 117.069702 283414.5 128.061996 342535.25 129.069794 619944.6875 130.065094 412929.28125 131.0728 158199.984375 132.080704 2215849.25 144.080704 241910.484375 145.088501 137718.421875 146.096405 720525.875 158.096405 148922.796875 174.091293 1849153.25 175.122894 112361.640625 203.117905 850105.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935329 PEPMASS=823.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifampicin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C2O INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 INCHIAUX=JQXXHWHPUNPDRT-WLSIYKJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935329 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935329 SCANS=1548 52.916599 14972.339844 52.9175 22541.939453 52.9193 22418.539062 95.048798 18833.509766 95.085098 17542.019531 97.075699 31633.910156 98.083504 43993.640625 99.091301 41061.988281 101.107002 43057.078125 107.085197 43500.570312 109.064598 18211.279297 109.1008 8925.849609 111.0802 11739.969727 114.102203 11479.769531 121.100998 17565.009766 123.080399 24848.220703 125.095901 29049.419922 137.095901 43229.25 147.116592 10511.120117 151.074997 149664.703125 153.090805 16281.150391 154.677795 10153.490234 155.1064 16126.820312 161.095901 13914.049805 163.111404 69688.007812 165.127197 19265.650391 173.0961 9844.44043 175.111603 15537.0 179.1064 137853.390625 191.106598 51338.171875 193.122604 10082.620117 201.126404 10013.129883 209.117294 46862.921875 219.138 7733.870117 297.185394 26293.980469 315.195587 33249.269531 333.207886 12803.400391 397.151093 8046.660156 398.155609 22073.550781 399.165192 73476.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013935330 PEPMASS=823.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifampicin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C2O INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 INCHIAUX=JQXXHWHPUNPDRT-WLSIYKJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935330 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935330 SCANS=1549 70.064796 50382.601562 93.069504 42894.179688 95.048798 55891.730469 95.085197 120008.210938 97.0644 27620.470703 97.075699 126634.601562 98.083504 183309.296875 99.0914 100850.71875 101.107002 180169.171875 102.110397 20632.820312 107.085197 116903.671875 109.064499 56977.960938 109.100899 45824.898438 111.080101 33555.179688 119.085297 30621.300781 121.064598 26759.289062 121.100899 43149.578125 123.0802 173658.625 125.095802 31451.720703 133.101105 22269.810547 135.0802 59068.308594 135.116592 30144.519531 137.095901 43100.390625 145.101105 40823.21875 147.116592 45846.359375 151.075195 315357.375 153.090698 37825.800781 159.116699 29371.669922 161.095993 65793.34375 163.111603 181431.328125 173.095993 46494.019531 173.132401 27880.630859 175.111603 46601.769531 179.106506 91343.578125 191.106598 74151.21875 201.127502 23022.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013935331 PEPMASS=823.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifampicin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C2O INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 INCHIAUX=JQXXHWHPUNPDRT-WLSIYKJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935331 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935331 SCANS=1550 43.017601 28200.179688 52.917599 17370.789062 52.918999 17842.929688 56.049198 29601.400391 58.0648 35732.640625 67.053902 29201.550781 69.033203 13805.070312 69.069603 16316.389648 70.064796 58729.511719 79.054001 16020.75 81.069504 27832.699219 91.053902 33666.988281 93.069504 65455.339844 95.048698 65168.269531 95.085197 213505.234375 97.064499 31148.529297 97.075699 105499.59375 98.083504 136925.875 99.091301 105246.703125 101.107002 112572.359375 105.069504 55856.070312 107.085197 128901.367188 109.064499 79151.921875 109.100899 33679.46875 111.080299 25033.210938 119.085197 49537.25 121.064598 28870.400391 121.100899 42273.179688 123.0802 180949.5625 133.1008 40914.839844 135.0802 66087.882812 135.116592 28447.410156 137.095703 18458.080078 145.100906 75625.28125 147.116501 34469.28125 151.075104 128693.929688 157.100601 15596.089844 159.116394 22080.789062 161.095795 47154.429688 163.111496 137053.375 173.095703 22437.890625 173.132507 19644.210938 175.111298 21448.169922 179.106293 17349.179688 191.1064 25913.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013935332 PEPMASS=823.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifampicin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C2O INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 INCHIAUX=JQXXHWHPUNPDRT-WLSIYKJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935332 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935332 SCANS=1551 43.017601 50765.609375 55.053902 24790.859375 56.049198 51888.800781 58.0648 48522.410156 67.053902 67673.039062 69.069504 21134.859375 70.064796 54529.238281 79.053902 36996.640625 81.069504 33075.648438 91.053902 64221.480469 93.069504 75517.796875 95.048798 71041.132812 95.085197 249616.703125 97.064499 28670.119141 97.075699 69415.570312 98.083504 106702.71875 99.091301 67296.859375 101.107002 54521.828125 105.069504 104685.96875 107.085197 125847.8125 109.0644 86335.28125 109.100899 23091.230469 117.069504 19830.990234 119.085197 61828.449219 121.064499 29048.119141 121.1007 30862.580078 123.080101 129919.742188 133.100998 38415.480469 135.080093 48371.929688 145.100906 64662.769531 151.075104 41475.730469 161.095703 23655.710938 163.111496 85226.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013935333 PEPMASS=823.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifampicin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C2O INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 INCHIAUX=JQXXHWHPUNPDRT-WLSIYKJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935333 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935333 SCANS=1552 41.038399 13721.330078 42.0336 17290.609375 43.017601 71352.132812 55.054001 40536.851562 56.049198 70085.890625 57.033199 13690.349609 58.0648 51288.089844 67.053902 99192.320312 69.033096 19862.660156 69.069603 19957.359375 70.064796 43484.988281 79.053802 62940.621094 81.069603 41867.980469 83.060097 15292.379883 91.053902 108461.367188 93.069504 85930.453125 95.048798 92726.648438 95.085197 225103.046875 97.0644 15367.44043 97.0756 44623.269531 98.083504 79518.640625 99.0914 37644.890625 101.106903 32627.720703 105.069504 133584.40625 107.085197 93357.023438 109.064499 80122.890625 109.100998 13354.519531 117.069702 24429.820312 119.085197 52699.609375 121.0644 19939.210938 121.1008 22366.230469 123.080101 74306.953125 130.077393 16995.230469 131.085205 15804.509766 133.100998 25998.560547 135.080093 26413.480469 143.085297 16864.759766 145.100906 34058.609375 147.673203 12877.620117 147.683701 27280.279297 147.694595 16644.080078 147.704895 14282.330078 163.111496 47941.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013935334 PEPMASS=823.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifampicin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C2O INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 INCHIAUX=JQXXHWHPUNPDRT-WLSIYKJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935334 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935334 SCANS=1553 41.0383 20611.740234 42.0336 26593.179688 43.017601 87656.671875 44.049301 9914.759766 52.9184 38477.769531 55.053902 68083.960938 56.049198 95678.046875 58.0648 69199.421875 65.038399 21803.369141 67.053902 167769.109375 69.033203 19522.199219 69.069504 17408.109375 70.064796 50077.710938 77.0383 12407.209961 79.053902 96274.539062 81.069504 47115.488281 83.059998 25517.050781 91.053802 184169.484375 93.069504 77192.109375 95.048798 121673.328125 95.085197 163295.484375 96.0886 8153.279785 97.0644 16789.269531 97.075699 37463.921875 98.083504 71253.929688 99.091599 20170.699219 101.106903 21303.0 103.053802 15592.759766 105.044899 10240.549805 105.069504 164265.03125 107.048599 11916.469727 107.085098 66969.726562 108.057098 13830.070312 109.0644 71235.671875 115.053902 21034.5 117.069504 27568.919922 119.085098 43757.289062 121.064598 15306.459961 123.080101 41163.949219 128.061996 13581.019531 129.069504 22047.720703 130.077301 25697.509766 131.085098 12970.209961 133.064804 7529.009766 133.101105 15301.379883 135.080093 21929.189453 142.077194 14881.639648 143.085403 10960.990234 145.100601 16762.710938 147.080002 8616.25 148.087997 10934.269531 155.085403 12332.889648 163.111496 32012.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013935335 PEPMASS=823.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rifampicin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C2O INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 INCHIAUX=JQXXHWHPUNPDRT-WLSIYKJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935335 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935335 SCANS=1554 79.054001 46927.929688 81.069504 51518.621094 91.053902 89781.851562 93.069603 111982.046875 95.048897 149090.1875 95.085297 357614.78125 97.064499 67231.15625 97.075798 250797.8125 98.083603 354098.46875 99.0914 216765.015625 101.107101 291919.5625 105.069603 142307.4375 107.085297 266583.71875 109.064598 169369.65625 109.100899 82641.0 111.0802 68049.570312 119.085297 107937.4375 121.064598 66367.570312 121.100998 94189.351562 123.0802 331603.15625 125.095901 64670.058594 133.100998 83931.101562 135.080307 132346.796875 135.116699 52909.03125 137.095993 88491.8125 145.101105 127305.359375 147.116699 91112.289062 151.075302 511062.65625 153.090897 57755.949219 159.116806 62948.21875 161.0961 124159.578125 163.111694 374332.46875 173.095901 86088.039062 173.132507 57847.480469 175.111694 83252.71875 179.106705 173944.359375 191.106705 146803.9375 201.127701 46357.121094 297.185699 53335.730469 299.065887 43968.480469 397.151886 76451.140625 398.155914 121291.921875 399.164612 212608.265625 791.383301 49740.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013935336 PEPMASS=291.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trimethoprim_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC INCHI=InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) INCHIAUX=IEDVJHCEMCRBQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935336 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935336 SCANS=1555 43.317402 1001.23999 44.6731 839.179993 44.950802 789.52002 47.124298 786.400024 47.856701 1302.170044 48.2304 1232.02002 49.033401 1404.599976 50.538502 1018.679993 52.916901 4168.140137 52.917301 5128.029785 52.9179 11640.089844 52.918701 7042.549805 52.9193 4056.449951 52.919701 3788.959961 54.813499 868.210022 62.826698 1014.619995 71.495399 1356.339966 95.035896 1008.919983 103.537102 1463.079956 112.695999 1053.849976 113.316498 1094.23999 123.066002 127032.40625 123.075996 2321.629883 127.328102 984.51001 143.638596 983.01001 154.662399 981.390015 158.713898 1424.380005 159.702393 1049.880005 169.058502 1166.339966 181.085693 11227.120117 217.200195 817.130005 230.115906 70124.929688 243.979599 1085.560059 247.118393 3596.070068 258.110992 25303.990234 261.098602 36070.371094 275.114014 23509.080078 276.121704 42718.730469 289.912201 7079.160156 291.144989 7597443.0 292.147797 159737.59375 292.385712 6692.97998 END IONS BEGIN IONS TITLE=CCMSLIB00013935337 PEPMASS=291.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trimethoprim_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC INCHI=InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) INCHIAUX=IEDVJHCEMCRBQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935337 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935337 SCANS=1556 123.066498 1431521.75 181.085907 94858.679688 230.116302 1339105.25 247.119003 85314.390625 258.111298 225803.625 261.098389 579258.75 275.114197 342101.21875 276.121704 121859.59375 291.145294 2072679.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935338 PEPMASS=291.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trimethoprim_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC INCHI=InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) INCHIAUX=IEDVJHCEMCRBQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935338 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935338 SCANS=1557 81.044403 175554.234375 110.058502 648533.0 111.066299 120983.507812 123.066299 1599933.0 124.073997 76496.09375 181.0858 67312.8125 187.097794 88848.210938 201.113495 175107.578125 202.121201 107504.429688 229.108505 286316.8125 230.116196 1214979.25 232.095703 52404.71875 233.103394 153858.375 245.1035 150422.578125 246.111206 75068.726562 247.119003 114614.28125 257.103485 363952.46875 261.098389 865114.25 275.114197 491587.46875 291.145508 105958.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013935339 PEPMASS=291.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trimethoprim_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC INCHI=InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) INCHIAUX=IEDVJHCEMCRBQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935339 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935339 SCANS=1558 68.036598 51466.199219 81.044403 466645.28125 110.058403 1022528.6875 111.0662 251167.578125 123.043999 163812.984375 123.0662 1471726.625 124.073997 108244.078125 137.059494 80347.328125 149.070694 73934.4375 151.038803 115626.609375 161.082108 51727.378906 174.066101 113274.648438 187.097702 182741.625 191.092606 58883.640625 201.113403 297365.0 215.092606 49854.238281 229.108398 383899.34375 230.116104 166134.171875 231.087708 52828.121094 232.095596 232671.796875 233.103302 248557.59375 245.103394 187036.828125 257.103485 308797.8125 259.082794 65198.671875 261.098389 284020.53125 275.114197 160426.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013935340 PEPMASS=291.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trimethoprim_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC 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231.087708 487871.21875 232.095505 472073.0 233.103302 298239.0625 245.1035 208024.375 257.103485 193268.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013935341 PEPMASS=291.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trimethoprim_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC INCHI=InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) INCHIAUX=IEDVJHCEMCRBQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935341 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935341 SCANS=1560 43.0289 333264.25 54.0336 448660.625 68.036697 578428.8125 81.044502 2801523.0 83.047501 369039.46875 91.054001 283210.75 95.048897 257867.265625 104.049301 169253.890625 106.039803 200778.921875 109.050697 286848.21875 110.058502 1523367.5 111.066299 243546.546875 115.054001 437983.71875 121.075798 169648.578125 123.043999 360523.40625 123.066299 2097026.125 124.074203 312193.90625 128.049393 224839.375 135.066406 418786.84375 140.049393 167457.09375 142.065094 212823.84375 145.076004 176278.390625 146.071304 336553.4375 148.074402 193960.484375 149.070694 261359.09375 149.082397 166956.015625 161.082199 1309630.0 162.089905 303103.78125 174.066299 178315.625 175.097794 167792.59375 185.082306 191906.65625 187.0979 264219.3125 201.113602 194549.453125 231.087906 349782.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935342 PEPMASS=291.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trimethoprim_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC INCHI=InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) INCHIAUX=IEDVJHCEMCRBQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935342 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935342 SCANS=1561 54.033501 365489.40625 68.036598 285845.3125 81.044403 1533991.5 91.053902 211719.875 95.048798 272616.25 110.058403 1697969.75 111.0662 348026.78125 115.053902 272424.46875 123.0439 275983.40625 123.0662 2844956.25 124.073997 251079.265625 135.066299 274856.90625 161.082001 601313.3125 187.097702 324420.71875 201.113403 480433.34375 229.108398 667806.0625 230.116196 1050926.625 231.087601 261201.109375 232.095505 309496.21875 233.103302 407344.75 245.103394 368357.6875 257.103394 769394.25 261.098297 1228107.375 275.114197 745749.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935343 PEPMASS=212.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milrinone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 INCHI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) INCHIAUX=PZRHRDRVRGEVNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935343 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935343 SCANS=1562 52.9179 11201.379883 52.918701 8095.470215 167.060303 2004.47998 184.086807 16485.509766 194.071793 6852.080078 212.081802 4155441.75 213.084793 13250.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013935344 PEPMASS=212.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milrinone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 INCHI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) INCHIAUX=PZRHRDRVRGEVNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935344 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935344 SCANS=1563 167.060303 109470.257812 184.086899 341212.875 194.071304 288549.40625 212.081894 2962897.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935345 PEPMASS=212.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milrinone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 INCHI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) INCHIAUX=PZRHRDRVRGEVNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935345 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935345 SCANS=1564 104.049301 111972.28125 116.049301 111393.171875 117.057098 58106.058594 130.065002 98981.648438 131.0728 61114.621094 140.049393 384958.28125 142.052399 119142.601562 143.060303 267017.90625 157.075897 100459.070312 167.060303 449630.125 168.0681 46430.230469 169.063004 93669.609375 169.076401 59978.730469 184.086899 367805.0 185.070801 80384.25 193.0634 114435.09375 194.071198 324797.84375 212.081802 908428.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935346 PEPMASS=212.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milrinone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 INCHI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) INCHIAUX=PZRHRDRVRGEVNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935346 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935346 SCANS=1565 89.038399 54212.339844 104.049301 249509.078125 115.0541 63902.859375 116.049301 253626.078125 117.057198 134633.265625 129.057205 68100.8125 130.065002 171306.84375 134.059998 57680.261719 140.049393 778314.875 142.052399 317034.125 143.060303 258443.6875 157.076004 64204.410156 166.052597 116306.710938 167.060303 283071.625 168.068298 73668.390625 169.063202 91449.359375 184.087006 92872.34375 193.063507 143414.9375 194.071304 64388.429688 212.081894 108170.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013935347 PEPMASS=212.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milrinone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 INCHI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) INCHIAUX=PZRHRDRVRGEVNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935347 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935347 SCANS=1566 42.0336 37292.640625 79.041298 47229.171875 89.0382 183215.484375 95.048798 31701.0 102.046097 35828.460938 103.053902 34581.980469 104.049103 294622.65625 113.0383 148918.96875 114.033501 44441.339844 115.041397 62808.808594 115.053902 61324.601562 116.049202 247378.484375 117.056999 183718.453125 128.049301 33928.691406 129.057007 60823.058594 130.064896 151143.0625 134.059799 43406.980469 140.049301 701814.75 141.057098 31756.769531 142.052307 391074.8125 143.060196 99631.03125 155.060196 34398.050781 157.052094 36615.230469 166.052505 191383.875 167.060303 90478.40625 168.055206 35632.46875 168.068405 41899.398438 169.063202 34348.609375 193.0634 64866.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013935348 PEPMASS=212.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milrinone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 INCHI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) INCHIAUX=PZRHRDRVRGEVNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935348 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935348 SCANS=1567 42.0336 43610.421875 51.022598 41471.871094 63.022598 62792.191406 65.0382 37865.238281 77.0382 23483.060547 78.033501 22220.109375 79.041298 66487.09375 88.030403 32662.890625 89.0382 303999.3125 90.033401 20866.820312 90.046097 57455.699219 91.053902 22812.410156 95.048798 68482.03125 96.043999 37493.148438 102.046097 51052.878906 103.053902 36586.519531 104.049103 238848.953125 105.044403 31347.240234 113.0383 263609.21875 114.033501 121331.0 115.041397 139971.5625 115.053902 42636.640625 116.049202 132457.078125 117.056999 160223.8125 128.049301 45110.21875 129.044601 23460.269531 129.057007 34562.210938 130.064896 100420.4375 134.059906 18386.970703 139.041397 43589.988281 140.049301 372112.71875 141.044403 23735.019531 141.057098 31137.619141 142.052307 270551.46875 143.060196 25523.070312 155.060196 37781.75 157.052094 61837.328125 165.044601 35176.019531 166.052505 141569.265625 167.060303 28141.539062 168.055298 24394.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013935349 PEPMASS=212.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Milrinone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 INCHI=InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) INCHIAUX=PZRHRDRVRGEVNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935349 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935349 SCANS=1568 42.0336 35739.761719 51.022701 79722.890625 62.014801 38910.570312 63.022598 106164.84375 79.041298 41378.96875 87.022598 29832.009766 88.030403 40895.019531 89.0383 168642.453125 90.046097 28171.070312 95.048798 39978.410156 104.049202 165093.6875 113.0383 113876.25 114.0336 73912.59375 115.041397 55302.800781 115.054001 33921.378906 116.049202 117379.171875 117.057098 94558.40625 129.057098 34073.601562 130.065002 92047.640625 134.059906 27198.519531 140.049393 365606.65625 142.052399 182465.796875 143.060303 104762.273438 157.076004 27602.689453 166.052597 73863.078125 167.060303 128292.328125 168.068405 27947.980469 169.063202 35767.660156 184.087006 50407.398438 193.063599 58658.761719 194.071396 36167.761719 212.082001 70242.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013935350 PEPMASS=226.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acyclovir_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(COCCO)C=N2 INCHI=InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) INCHIAUX=MKUXAQIIEYXACX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935350 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935350 SCANS=1569 45.033199 39597.019531 52.916901 4696.560059 52.917702 6681.069824 52.918301 4925.490234 52.9193 4337.379883 75.043701 13047.230469 152.056595 2916654.25 153.040894 3458.429932 164.056793 18741.660156 226.094101 63310.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013935351 PEPMASS=226.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acyclovir_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(COCCO)C=N2 INCHI=InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) INCHIAUX=MKUXAQIIEYXACX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935351 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935351 SCANS=1570 45.033199 155930.796875 52.918499 2410.800049 75.0438 11673.570312 109.050697 7187.930176 110.034698 24629.720703 128.045303 16772.279297 135.019501 2318.530029 135.029999 72614.859375 140.045395 17508.589844 152.056595 2467967.5 153.040695 147678.546875 153.054901 4222.660156 164.056595 8891.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013935352 PEPMASS=226.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acyclovir_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(COCCO)C=N2 INCHI=InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) INCHIAUX=MKUXAQIIEYXACX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935352 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935352 SCANS=1571 45.033199 222603.734375 109.050697 31606.490234 110.034599 163299.0625 128.045303 90415.1875 134.046005 15945.669922 135.029999 303351.875 140.045395 14708.980469 152.056595 1192548.0 153.040695 604743.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935353 PEPMASS=226.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acyclovir_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(COCCO)C=N2 INCHI=InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) INCHIAUX=MKUXAQIIEYXACX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935353 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935353 SCANS=1572 43.028801 25435.390625 45.033199 249119.921875 52.918701 11135.19043 55.028801 24846.630859 80.024002 15786.919922 82.039597 26951.839844 107.035103 27078.029297 109.050598 33881.820312 110.034599 283656.03125 128.045197 121516.757812 134.046005 33595.121094 135.029907 368396.78125 136.013901 11362.240234 152.056595 309584.3125 153.040604 760657.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935354 PEPMASS=226.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acyclovir_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(COCCO)C=N2 INCHI=InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) INCHIAUX=MKUXAQIIEYXACX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935354 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935354 SCANS=1573 43.028801 71231.359375 45.033199 250757.453125 52.9189 12220.05957 55.028801 87033.179688 80.024002 56695.371094 82.039597 56558.128906 93.008003 25132.220703 107.035004 54096.289062 109.050598 23105.259766 110.034599 221592.90625 128.045197 98434.84375 134.046005 21689.439453 135.029907 225887.109375 152.056595 46021.671875 153.040604 458185.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935355 PEPMASS=226.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acyclovir_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(COCCO)C=N2 INCHI=InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) INCHIAUX=MKUXAQIIEYXACX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935355 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935355 SCANS=1574 40.018002 4703.839844 43.0177 7024.970215 43.028801 87759.640625 45.033199 237845.1875 52.9175 13798.230469 52.9193 7387.910156 55.028801 137906.15625 65.0131 18799.869141 67.028801 7326.160156 68.012802 8769.839844 80.024002 74737.617188 82.039597 54186.351562 93.008003 35357.699219 107.035004 44179.070312 109.050697 6146.439941 110.034599 101800.039062 128.045303 50769.5 134.046097 4909.189941 135.029999 86904.789062 153.040604 167965.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013935356 PEPMASS=226.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acyclovir_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=O)C2=C(N1)N(COCCO)C=N2 INCHI=InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) INCHIAUX=MKUXAQIIEYXACX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935356 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935356 SCANS=1575 43.028801 50290.199219 45.033199 180383.65625 55.028801 68165.601562 65.013199 9750.19043 80.024002 32108.380859 82.039703 25286.349609 93.008003 13553.049805 107.034897 23532.699219 109.050697 15611.209961 110.034599 112229.632812 128.045197 73483.640625 134.046097 11309.200195 135.029999 88775.4375 147.665894 10111.019531 147.671494 14957.980469 147.677399 6976.299805 147.681305 21585.650391 147.687302 20237.509766 147.6922 18398.179688 147.6978 8810.089844 147.702606 16106.19043 147.7099 10808.099609 152.056595 184514.0625 153.040695 398736.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935357 PEPMASS=230.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clonidine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(Cl)=C1NC1=NCCN1 INCHI=InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) INCHIAUX=GJSURZIOUXUGAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935357 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935357 SCANS=1576 44.049301 14416.849609 52.917301 11102.129883 52.918499 9640.519531 52.919102 4750.419922 52.919701 3116.419922 140.016205 47304.53125 182.026703 18344.519531 229.157104 4410.839844 230.024597 9040664.0 230.102005 3302.189941 230.897598 3440.27002 231.027298 37953.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013935358 PEPMASS=230.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clonidine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(Cl)=C1NC1=NCCN1 INCHI=InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) INCHIAUX=GJSURZIOUXUGAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935358 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935358 SCANS=1577 42.0336 7014.790039 44.049198 538438.0625 44.051498 19180.470703 44.052502 8326.150391 52.916599 1584.439941 52.917099 872.090027 52.9179 1253.5 52.9188 3535.070068 52.919601 1055.52002 59.060001 45349.21875 69.044403 54664.378906 86.0597 2749.97998 98.059998 591.559998 109.052597 764.27002 117.054199 516.210022 140.016098 73131.71875 159.079193 1264.050049 159.972504 795.099976 160.087204 2614.060059 161.987 17471.460938 171.971298 8129.759766 186.982498 14164.400391 194.047897 11349.679688 195.056107 6151.549805 212.998093 66455.882812 213.018906 666.25 229.016998 1565.439941 229.158401 1842.640015 230.000793 498.480011 230.024704 4554316.0 230.896896 2213.050049 231.027405 16329.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013935359 PEPMASS=230.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clonidine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(Cl)=C1NC1=NCCN1 INCHI=InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) INCHIAUX=GJSURZIOUXUGAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935359 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935359 SCANS=1578 42.033699 39429.488281 44.049301 1477171.75 44.051498 14608.700195 52.9184 12759.110352 59.0602 98592.671875 69.044502 88800.203125 140.016205 51561.539062 151.018204 23785.890625 153.021301 13948.370117 159.078995 16061.049805 159.971497 42696.261719 160.086899 21134.919922 161.987106 28313.689453 171.971497 74951.382812 184.966797 15135.179688 185.987198 30618.419922 186.982407 98394.460938 194.047897 47033.941406 195.055801 14130.139648 212.998093 250304.078125 230.024704 1188085.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935360 PEPMASS=230.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clonidine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(Cl)=C1NC1=NCCN1 INCHI=InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) INCHIAUX=GJSURZIOUXUGAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935360 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935360 SCANS=1579 41.025799 2878.76001 42.033699 69653.84375 44.049301 1364415.25 44.051498 22798.740234 44.052502 14499.259766 52.9174 9908.120117 52.9188 11706.419922 59.0602 47602.03125 69.044502 39425.25 70.052399 6549.029785 86.963097 5729.669922 90.033798 2866.879883 96.044098 27397.699219 98.999496 9281.469727 108.983902 13207.599609 109.052002 3674.939941 118.052399 5380.370117 123.994698 54905.269531 125.0028 3448.110107 126.010498 11316.009766 126.9944 5837.370117 127.018303 3075.340088 128.002197 7387.759766 131.060303 12704.209961 132.0681 18308.419922 132.960495 53683.28125 133.0634 4287.069824 135.994904 3879.75 138.010498 8323.0 139.005798 4044.209961 140.016098 17130.400391 140.026505 4196.640137 142.005295 8196.799805 144.960693 9423.379883 150.010498 3073.899902 151.005798 3258.909912 151.018295 62663.671875 152.013504 27318.029297 153.021301 27842.390625 154.005402 18549.509766 158.071198 21113.419922 158.976196 13286.179688 159.079102 25036.269531 159.971497 175780.25 160.086807 32222.330078 160.979202 9056.320312 161.987106 11775.160156 162.971207 18356.980469 164.0009 44857.761719 165.021393 5075.569824 166.016403 5095.839844 166.030106 3891.090088 167.037506 3833.72998 171.971497 117958.726562 172.966705 60930.75 177.982193 3798.110107 184.966797 39832.238281 185.987198 53950.671875 186.982407 110079.179688 194.048004 46141.570312 195.055405 3439.860107 212.998093 126335.703125 230.024704 96789.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013935361 PEPMASS=230.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clonidine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(Cl)=C1NC1=NCCN1 INCHI=InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) INCHIAUX=GJSURZIOUXUGAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935361 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935361 SCANS=1580 42.0336 82482.796875 44.049198 942568.75 44.051498 28981.580078 86.962898 32575.490234 96.044098 28563.179688 98.999397 42164.03125 100.017899 22258.519531 108.983704 98165.117188 123.994698 176073.203125 125.002502 34896.5 131.060196 33215.921875 132.0681 21218.419922 132.960495 182493.0625 138.010406 19735.869141 142.005295 26015.460938 144.960602 26925.380859 151.018295 47457.378906 152.013504 43059.488281 153.021301 21646.240234 154.005402 21530.929688 158.071304 34476.171875 159.079102 20111.779297 159.971497 184003.4375 160.086899 21621.359375 160.979294 22337.669922 162.971207 28745.490234 164.0009 56087.96875 171.971603 58186.808594 172.966797 93827.59375 184.966904 25572.349609 185.987305 17935.150391 186.982498 38972.769531 194.048096 26635.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013935362 PEPMASS=230.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clonidine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(Cl)=C1NC1=NCCN1 INCHI=InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) INCHIAUX=GJSURZIOUXUGAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935362 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935362 SCANS=1581 42.0336 80572.71875 44.049198 630603.3125 44.051498 21572.349609 52.917999 20414.699219 72.983704 45063.269531 74.014801 49034.738281 86.962898 52126.5 90.033501 31851.5 96.044098 19342.929688 96.983704 23739.769531 98.999397 67960.679688 100.017899 46976.519531 108.983704 217402.09375 123.994698 254366.15625 125.002502 88928.382812 131.060196 42900.988281 132.960495 254654.296875 138.010406 21229.609375 142.005295 28785.480469 144.960602 23076.339844 152.013504 34247.601562 158.071198 31586.740234 159.971497 83700.90625 160.979294 22452.480469 164.001007 27972.230469 172.966797 55426.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013935363 PEPMASS=230.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Clonidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(Cl)=C1NC1=NCCN1 INCHI=InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) INCHIAUX=GJSURZIOUXUGAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935363 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935363 SCANS=1582 44.049301 656799.5 48.983799 26386.429688 59.0602 23478.269531 63.022701 32893.988281 69.044502 21653.289062 72.983704 90774.726562 74.0149 113898.492188 75.022697 30304.919922 82.944702 18346.859375 86.962997 18738.75 90.0336 28394.789062 96.983704 22721.410156 98.999397 30241.910156 100.017998 21954.599609 108.983803 88221.8125 123.994698 99279.140625 125.002502 37869.890625 131.060303 18041.050781 132.960495 104258.78125 147.669495 23629.660156 147.682098 38622.089844 147.6922 30288.960938 147.702606 22256.400391 151.018204 24928.390625 152.013397 17768.619141 159.971405 79228.96875 164.001007 22764.710938 171.971405 49559.878906 172.966705 38101.210938 185.987198 20193.859375 186.982407 48525.769531 194.047897 23532.660156 212.998093 78012.976562 230.024597 124099.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013935364 PEPMASS=296.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norquetiapine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN(CCN1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2 INCHIAUX=JLOAJISUHPIQOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935364 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935364 SCANS=1583 227.063797 131524.625 253.079498 406607.96875 296.121796 9792563.0 297.124786 339902.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935365 PEPMASS=296.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norquetiapine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN(CCN1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2 INCHIAUX=JLOAJISUHPIQOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935365 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935365 SCANS=1584 70.065002 730078.875 71.060303 25889.169922 85.075897 22115.259766 195.995895 31317.140625 203.063705 42922.039062 210.037201 1555076.875 211.0401 31925.050781 212.052994 22424.369141 221.107498 520992.375 227.063705 745731.1875 228.066895 16885.419922 247.123093 43633.878906 253.079407 2195782.75 254.082504 64547.449219 279.095093 300767.5625 296.121613 2400694.0 297.124695 83894.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013935366 PEPMASS=296.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norquetiapine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN(CCN1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2 INCHIAUX=JLOAJISUHPIQOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935366 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935366 SCANS=1585 70.065002 853594.9375 183.026306 100263.453125 201.036896 115409.507812 209.029495 199961.59375 210.037094 5129872.5 211.037598 138489.734375 221.1073 1430540.875 227.063705 265012.40625 247.123001 222069.890625 253.079407 1042985.875 279.095001 187880.078125 296.121613 159340.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013935367 PEPMASS=296.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norquetiapine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN(CCN1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2 INCHIAUX=JLOAJISUHPIQOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935367 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935367 SCANS=1586 70.065002 414071.4375 139.054306 223081.6875 183.026398 882734.0 201.037003 627534.3125 202.032593 99987.726562 209.029602 1421881.5 210.037201 4332187.0 211.033493 414237.125 221.107498 1121800.25 247.123199 207644.59375 253.079697 135240.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013935368 PEPMASS=296.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norquetiapine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN(CCN1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2 INCHIAUX=JLOAJISUHPIQOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935368 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935368 SCANS=1587 70.065002 206332.796875 139.054199 1782568.0 140.049393 97581.789062 166.065094 135722.859375 177.057297 215614.875 183.026398 2012346.375 184.021805 176038.046875 196.075806 325709.5 201.036896 754870.4375 202.032501 164139.6875 209.029495 3561331.25 210.037003 1816162.875 211.032806 484119.21875 221.107498 607859.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935369 PEPMASS=296.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norquetiapine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN(CCN1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2 INCHIAUX=JLOAJISUHPIQOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935369 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935369 SCANS=1588 139.054092 4004920.0 140.049301 351702.625 164.049393 149395.59375 166.065002 152040.4375 169.064697 127646.960938 177.057205 446019.03125 178.064896 163245.96875 182.018494 120447.101562 183.026306 1347353.0 184.0215 176989.0 196.075699 319937.6875 201.036896 283930.09375 209.029404 3929312.25 210.036194 378055.15625 211.032593 186155.484375 221.107407 150415.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013935370 PEPMASS=296.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Norquetiapine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1CN(CCN1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2 INCHIAUX=JLOAJISUHPIQOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935370 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935370 SCANS=1589 70.064796 282184.3125 113.0383 118972.007812 138.046295 151990.9375 139.054001 2345156.75 140.049194 243732.59375 164.049393 355958.625 177.057205 497945.53125 182.018402 176849.234375 183.026306 781909.0 196.075699 149036.40625 201.036896 339148.9375 209.029404 2070793.875 210.037094 2854939.0 211.033401 266557.46875 221.107407 836793.1875 247.123199 160662.203125 253.079605 348507.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935371 PEPMASS=375.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylprednisolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 INCHIAUX=VHRSUDSXCMQTMA-PJHHCJLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935371 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935371 SCANS=1590 52.9175 11936.30957 52.919102 12079.540039 121.064499 3680.790039 135.0802 47384.609375 147.0802 7709.22998 149.095795 8500.660156 159.080307 4303.419922 161.095901 81311.1875 165.090805 8602.879883 173.095596 4016.649902 175.111801 6709.859863 177.091293 4775.149902 183.102005 5254.759766 185.095901 36209.609375 187.111694 28944.259766 211.111694 6831.939941 213.127197 9909.55957 225.127502 3361.590088 231.138 5724.75 237.127502 9511.730469 239.142197 5669.52002 251.143204 17885.619141 253.158905 44358.339844 263.143097 4610.450195 277.158813 10498.620117 279.14151 5193.569824 279.174713 26175.419922 280.181793 4790.27002 281.190002 8607.769531 293.154114 7327.850098 293.190186 11785.519531 297.184113 4023.459961 303.174988 18061.730469 309.185303 5177.859863 321.185394 40247.421875 339.195801 42294.921875 357.206787 68595.679688 358.209595 4629.959961 375.214905 10070.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013935372 PEPMASS=375.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylprednisolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 INCHIAUX=VHRSUDSXCMQTMA-PJHHCJLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935372 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935372 SCANS=1591 52.917301 18593.580078 52.919201 13428.360352 93.069603 12938.299805 105.069504 15170.169922 107.085197 16175.160156 119.085197 12844.209961 121.064499 48215.328125 133.1008 11568.799805 135.0802 81724.5 147.080307 14497.480469 159.0802 31361.419922 161.095901 118910.773438 173.095901 22218.320312 185.095901 75188.359375 187.111603 39874.851562 199.111496 11881.799805 209.095993 11707.980469 211.111801 46624.460938 213.127502 13292.049805 223.111603 14917.009766 237.127594 15396.139648 251.143204 12434.94043 253.158798 17765.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013935373 PEPMASS=375.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylprednisolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 INCHIAUX=VHRSUDSXCMQTMA-PJHHCJLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935373 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935373 SCANS=1592 43.017601 12737.349609 52.917099 10088.150391 52.9188 19245.630859 67.054001 6021.029785 79.053902 12031.980469 81.069504 8744.469727 91.053802 25724.769531 93.069504 17941.880859 95.048798 6232.669922 95.085297 8623.339844 105.069504 41057.429688 107.085098 21463.929688 109.0644 6141.879883 117.069504 14419.769531 119.085098 15839.290039 121.0644 61318.550781 129.069702 6753.27002 131.085297 14503.139648 133.100906 17049.869141 135.080093 60301.28125 142.077499 5992.509766 143.085205 9229.0 145.064499 12052.490234 145.100906 7956.5 146.072296 12617.44043 147.080307 10695.349609 157.100906 8973.549805 158.072296 13974.980469 159.080093 32149.300781 161.095795 77984.351562 171.080093 13079.849609 172.087906 10431.610352 173.095795 16148.860352 185.095901 55359.609375 187.111603 14265.049805 193.1008 7500.290039 195.080399 8240.139648 196.087799 14241.339844 197.095901 9785.19043 199.111801 6122.129883 208.088104 6399.75 209.095901 21829.119141 210.1035 10441.55957 211.111603 27611.720703 222.104004 10479.889648 223.111496 15305.419922 235.112106 5977.109863 236.119202 5525.290039 237.127396 5780.879883 251.143005 6304.209961 265.158386 9623.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935374 PEPMASS=375.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylprednisolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 INCHIAUX=VHRSUDSXCMQTMA-PJHHCJLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935374 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935374 SCANS=1593 43.017601 16024.700195 52.917198 14409.69043 52.9189 16171.980469 55.017601 5143.339844 55.053902 8310.519531 67.053902 9292.969727 79.053902 18798.359375 81.069504 8353.889648 91.053802 59738.050781 93.069504 19006.529297 95.048698 16643.240234 95.085197 7761.350098 105.069504 58748.851562 107.048698 4047.330078 107.085297 19607.490234 109.064697 6919.77002 115.054001 20150.570312 117.069504 20831.009766 119.085197 15145.540039 121.064499 61027.019531 128.061707 12947.360352 129.069397 12691.639648 130.077301 3084.399902 131.085205 16920.910156 133.064697 3027.830078 133.100693 14452.530273 135.0802 28812.060547 141.069595 12641.820312 142.077393 16446.960938 143.085098 9908.150391 144.056396 3401.97998 145.064499 20523.490234 145.1008 3884.23999 146.072296 22037.070312 147.079803 5515.180176 152.061707 3902.52002 153.069595 3046.679932 155.085297 5327.240234 157.064606 4664.060059 157.100998 8506.910156 158.072205 21189.560547 159.080093 20502.160156 161.095901 27135.539062 165.069595 7456.310059 166.077606 5596.919922 167.084793 4685.879883 170.072403 6128.5 171.0802 14437.429688 172.087906 14133.820312 173.095093 6503.189941 178.077606 9775.980469 179.085297 7304.529785 181.064407 9792.360352 182.071198 3107.870117 183.079895 4501.149902 185.095795 24307.050781 191.085602 3007.100098 193.101105 7953.5 195.080307 16552.710938 196.087708 12298.230469 197.095398 5699.689941 203.085999 2811.52002 205.101501 2917.340088 207.079803 3136.100098 208.087708 9705.530273 209.095795 24403.519531 210.102295 3853.399902 211.111099 7188.160156 221.0961 7595.509766 222.103607 7952.549805 223.111404 11757.400391 233.095001 2367.949951 235.111694 2709.169922 236.120499 2326.320068 265.157715 2767.600098 END IONS BEGIN IONS TITLE=CCMSLIB00013935375 PEPMASS=375.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylprednisolone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 INCHIAUX=VHRSUDSXCMQTMA-PJHHCJLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935375 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935375 SCANS=1594 43.017601 15337.120117 52.9174 19302.810547 52.9193 9905.790039 55.053902 9121.480469 67.053902 11682.419922 79.053902 25089.669922 91.053802 94641.40625 93.069397 16973.300781 95.048698 30366.289062 105.069504 60315.980469 107.085197 10241.459961 109.064499 7007.600098 115.053902 37751.761719 117.069504 20563.169922 119.085098 8526.080078 121.064499 48837.308594 128.061707 20608.830078 129.069504 20724.109375 131.048798 7641.680176 131.085403 9183.290039 135.0802 9538.519531 141.069504 20029.380859 142.077393 21831.390625 143.085205 6897.160156 144.056702 8622.80957 145.064407 24458.070312 146.072098 17921.859375 152.061707 7915.720215 153.069504 6733.390137 157.064499 12910.25 158.072205 17209.5 159.080093 9604.19043 161.095993 8530.0 165.069595 18280.300781 166.077194 6477.169922 169.064301 5889.339844 171.079895 11024.160156 172.087799 9565.080078 178.077393 14781.209961 179.084793 11313.009766 181.064606 16112.639648 185.095795 6814.720215 191.084595 7016.189941 193.100693 6042.640137 195.080307 19771.689453 196.087906 7263.290039 208.087906 10513.19043 209.095703 13601.129883 221.096207 7450.109863 END IONS BEGIN IONS TITLE=CCMSLIB00013935376 PEPMASS=375.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylprednisolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 INCHIAUX=VHRSUDSXCMQTMA-PJHHCJLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935376 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935376 SCANS=1595 40.398102 9710.259766 43.0177 21196.169922 75.019402 9519.639648 81.069397 12636.259766 93.069603 13825.160156 95.085098 20490.060547 105.069702 21529.019531 107.085197 38089.25 109.064598 12739.599609 109.100998 26555.480469 115.727699 8840.269531 119.085503 28297.060547 121.064499 84299.546875 121.1008 11934.259766 123.080101 12882.610352 125.059097 18835.869141 131.085495 19856.470703 133.100693 12580.400391 135.0802 246460.484375 137.095901 17418.019531 139.074905 11690.549805 145.100998 29059.220703 147.080093 52197.320312 147.117294 11363.990234 149.095703 39942.679688 151.074203 10357.959961 159.080093 64771.539062 161.095993 400935.3125 162.099701 24795.320312 165.090805 35293.828125 171.778397 9567.259766 173.095993 56585.75 175.111496 32165.630859 177.091507 28154.869141 183.100601 12889.139648 185.0961 223872.84375 186.100296 13388.230469 187.111801 160044.609375 189.091095 27712.160156 189.126694 10062.05957 199.111496 26053.300781 201.127701 13641.75 209.0961 22759.710938 211.111801 117025.546875 212.1147 9983.400391 213.126999 40576.679688 223.111603 18344.359375 225.126694 30894.449219 227.142593 25251.5 231.138306 22347.089844 235.110992 16196.110352 236.119003 11067.459961 237.127594 69547.320312 238.134506 11087.150391 239.143204 38203.460938 249.127502 28342.810547 251.143707 72824.640625 253.159103 162713.0 255.173401 12089.400391 261.127106 16705.769531 262.138214 13086.209961 263.144592 14740.849609 265.159485 14183.860352 267.13681 11781.379883 277.15979 20386.060547 278.165314 12013.849609 279.141998 17383.990234 279.174988 49603.648438 280.183105 59726.421875 281.190094 18516.289062 293.190796 27883.630859 303.175507 35911.730469 309.185486 13180.160156 321.186096 15852.719727 END IONS BEGIN IONS TITLE=CCMSLIB00013935377 PEPMASS=375.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methylprednisolone_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 INCHIAUX=VHRSUDSXCMQTMA-PJHHCJLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935377 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935377 SCANS=1596 55.054001 15308.299805 57.990002 8834.080078 65.038498 21034.449219 67.053802 17619.5 71.418701 9844.709961 77.0383 27626.050781 79.053802 57933.230469 81.069603 20829.009766 91.053802 195392.15625 93.069397 48892.660156 95.048798 76184.132812 95.085197 21325.330078 103.0541 20868.890625 105.069504 84768.632812 107.048798 13716.209961 107.085098 35369.980469 109.0644 15102.030273 109.101601 11604.910156 113.082497 9534.540039 115.053902 95374.59375 115.533897 8976.019531 116.061897 11629.639648 117.069702 34269.289062 119.085197 34683.289062 120.886902 8921.80957 121.0644 131392.03125 121.1008 12013.30957 128.061996 55793.96875 129.069397 54078.671875 130.077606 10999.929688 131.048599 26497.019531 131.085007 40697.890625 133.100906 34329.800781 135.0802 122936.0625 137.059692 10302.219727 141.069504 60866.691406 142.077499 31413.189453 143.0849 22612.75 144.057098 18284.490234 144.225693 10069.660156 145.064606 63636.828125 145.100601 11915.879883 146.072006 35871.949219 147.079803 31722.060547 147.670593 26554.960938 147.680801 38815.261719 147.692505 39196.570312 147.702698 29919.730469 147.713196 14432.919922 149.096497 10582.379883 152.061707 31554.849609 153.069305 30988.320312 155.085403 14105.889648 157.064606 21324.330078 157.101593 13864.790039 158.072205 37194.21875 159.080002 61033.910156 159.390305 11557.740234 161.095795 178104.703125 165.069794 60494.460938 166.076904 11013.700195 167.086395 17292.410156 169.064102 15534.139648 170.070801 14749.360352 171.079803 35191.800781 172.089401 13387.0 173.095703 29668.939453 178.077301 42060.988281 179.084702 27064.539062 181.064606 41688.03125 183.081696 12655.129883 185.095795 122474.90625 187.111603 48479.171875 189.069305 15898.0 191.085205 17848.619141 193.100906 19632.849609 194.072998 16569.480469 195.080002 37145.570312 196.087601 19975.970703 197.095703 18091.050781 199.111404 15959.780273 202.078003 34565.550781 203.085403 15629.910156 206.108093 12122.839844 207.116806 14433.709961 208.087204 19108.949219 209.095901 43240.179688 210.1035 12572.129883 211.111801 83731.21875 215.0858 16943.880859 221.094696 16694.380859 222.1035 26028.019531 223.111298 34895.878906 224.1194 16839.039062 225.128006 23177.080078 235.111603 21242.919922 237.128799 22794.330078 238.134293 21440.210938 249.125305 18132.150391 251.143295 33532.898438 253.158203 34749.960938 265.158905 36802.308594 280.183014 15504.139648 END IONS BEGIN IONS TITLE=CCMSLIB00013935378 PEPMASS=384.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quetiapine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935378 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935378 SCANS=1597 52.917 11541.009766 52.918201 17131.839844 52.9193 14990.610352 68.049103 54760.730469 114.036797 12253.549805 133.085602 11112.969727 141.101898 126456.859375 143.117599 10743.700195 158.117401 133728.09375 170.117294 12898.139648 171.058395 15584.099609 173.074097 17548.710938 181.079102 11475.629883 200.0737 15095.969727 253.0793 1524337.875 254.082397 69249.78125 254.132202 43058.53125 279.095001 113199.039062 298.122314 12948.480469 340.169403 12537.320312 384.173706 2985515.25 385.17691 258733.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013935379 PEPMASS=384.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quetiapine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935379 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935379 SCANS=1598 68.049202 104611.171875 114.036903 73673.328125 132.101898 43136.519531 141.102005 80127.601562 158.117493 608639.875 210.037201 79902.367188 221.107407 242711.765625 253.0793 3764202.5 254.082504 223635.578125 279.095001 487815.0625 384.173798 230025.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013935380 PEPMASS=384.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quetiapine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935380 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935380 SCANS=1599 45.033401 68638.601562 52.918999 16952.769531 68.049202 170788.4375 70.065002 104004.320312 89.059601 31383.119141 96.080704 100235.257812 100.021202 27955.900391 101.070602 16545.789062 114.036903 77302.453125 114.091301 21374.119141 132.101898 88436.75 141.102005 25556.859375 158.117599 327705.59375 159.1129 16543.599609 210.037201 556547.875 211.0401 25742.640625 219.091797 21471.820312 221.107407 1647477.25 222.110504 89257.3125 247.123093 268039.125 248.126495 15729.230469 253.079407 2359386.75 254.082504 142395.4375 279.095093 512833.65625 280.098114 33794.121094 END IONS BEGIN IONS TITLE=CCMSLIB00013935381 PEPMASS=384.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quetiapine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935381 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935381 SCANS=1600 42.033699 21272.429688 45.033401 122259.992188 46.064899 10621.759766 52.9188 10429.25 68.049103 200382.390625 70.065002 186030.34375 81.056999 20986.160156 88.0756 14236.110352 89.059601 15265.839844 94.065002 18076.349609 96.080704 74294.796875 100.021202 24825.740234 112.021202 13302.370117 114.036903 54218.851562 119.072899 11028.580078 132.101898 42946.351562 158.117493 56513.691406 164.052597 10774.019531 177.057404 37181.300781 180.080704 10924.849609 183.026306 49238.160156 193.088593 12493.769531 196.075806 36699.859375 201.036896 47476.210938 205.076096 14162.839844 209.029404 91133.007812 210.037094 1022631.875 211.038101 54833.121094 219.091797 87990.0625 220.099197 35819.171875 221.1073 2589107.25 222.110504 143803.34375 226.068405 19423.960938 228.047699 81731.578125 236.052505 10328.620117 238.056198 10273.830078 245.107498 16264.459961 247.123001 637525.3125 248.126404 39800.179688 251.063705 19695.529297 253.079407 693410.4375 254.082504 42522.03125 279.095001 178822.6875 280.098206 11350.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013935382 PEPMASS=384.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quetiapine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935382 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935382 SCANS=1601 45.033401 129256.039062 68.049103 208109.328125 70.065002 170522.765625 139.054199 99136.296875 177.057205 160965.890625 183.026306 245675.5625 194.096405 58538.519531 196.075699 337172.09375 201.036896 137904.625 209.029404 403417.90625 210.037094 858251.5 211.034195 98246.796875 219.091797 160471.640625 221.107407 2098253.0 222.110504 116828.53125 228.047699 91863.296875 247.123001 513715.5 253.079498 125259.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013935383 PEPMASS=384.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quetiapine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935383 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935383 SCANS=1602 41.038502 76501.351562 42.033798 373103.84375 42.035801 20827.169922 43.017899 19648.630859 44.0494 84082.6875 44.298698 8926.679688 45.033401 752605.875 46.033699 8864.320312 47.546001 9001.379883 52.9165 12717.009766 52.9193 27766.519531 53.0383 12856.959961 54.033699 35785.421875 55.054001 18052.849609 56.0495 19229.710938 58.064899 17137.050781 64.750603 10967.110352 65.111 10229.139648 67.041702 9917.370117 67.054199 22027.5 68.0494 168852.328125 69.07 10221.549805 70.065002 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Quetiapine_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2 INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935384 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935384 SCANS=1603 54.033501 28922.970703 64.407898 20176.019531 68.049103 91139.539062 68.978996 37481.789062 70.064796 643233.9375 72.080498 23743.099609 75.8144 19909.619141 77.038498 30561.199219 79.054001 30595.769531 83.060501 24213.960938 88.075302 34724.828125 89.059303 62877.308594 94.064796 63165.910156 95.048897 45786.480469 96.080498 276979.875 98.096199 26295.5 101.178299 19786.029297 104.0494 59566.609375 108.002602 66116.203125 114.091003 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193.088501 131769.1875 194.060303 67002.132812 194.096207 296784.53125 196.075699 2498266.0 197.079193 128010.132812 201.036896 443142.75 202.033905 62680.789062 203.0728 101622.007812 204.061096 32504.439453 204.080704 369878.4375 205.076599 190165.4375 206.082901 124470.523438 207.088593 33338.910156 208.021393 145519.59375 209.029404 3810002.75 210.037003 4610686.5 211.034195 406967.1875 212.033401 28992.490234 212.053406 64426.070312 217.072998 28206.119141 218.083801 258853.71875 219.091705 1118078.875 220.098999 230961.25 221.107407 13060265.0 222.110504 713680.25 223.046707 24687.369141 226.031998 99004.929688 226.067902 86276.703125 228.047699 396529.5625 229.0784 24439.099609 231.091904 257653.1875 232.099304 209974.890625 236.052399 76708.796875 237.047302 28964.769531 238.056595 44286.449219 245.000504 22072.039062 245.107407 207147.53125 246.114502 56361.761719 247.123093 3342915.25 248.126495 218060.6875 251.064301 205916.0 252.072998 31221.390625 253.079498 9744402.0 254.082703 567676.875 263.06311 38275.660156 264.072296 41118.710938 279.095398 2702609.0 280.098114 167815.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013935385 PEPMASS=393.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dexamethasone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935385 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935385 SCANS=1604 52.916801 7483.009766 52.917702 5457.950195 52.918201 3797.830078 52.9193 12963.360352 107.085297 8423.839844 115.075104 7251.069824 119.085098 3831.22998 135.079407 3608.040039 137.096298 2216.919922 147.080093 39900.25 149.095596 12194.320312 153.090607 8979.549805 159.080505 5404.330078 161.095901 8198.519531 167.106094 3151.51001 171.080307 13561.849609 173.095993 13543.959961 177.090897 15620.25 185.095993 13235.660156 187.0755 4386.839844 195.100906 4667.779785 211.112106 5765.029785 221.095795 2325.290039 223.111893 5829.040039 225.127304 7510.839844 235.111893 6069.759766 237.127594 50907.398438 239.143005 10194.709961 241.122299 3149.860107 253.123093 4953.319824 263.142609 3087.790039 267.138214 4445.299805 267.172089 2153.560059 275.144287 3794.899902 277.158997 12383.349609 279.174286 21057.740234 289.159088 3001.419922 291.174591 20098.900391 295.170105 2889.419922 301.158997 7670.27002 307.168488 7225.790039 309.184814 13753.790039 319.1698 20726.449219 325.179688 2951.219971 337.180908 26329.199219 355.191101 37886.601562 373.201996 10936.570312 393.298492 39442.488281 END IONS BEGIN IONS TITLE=CCMSLIB00013935386 PEPMASS=393.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dexamethasone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935386 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935386 SCANS=1605 52.917301 5615.600098 95.085297 8857.599609 107.085197 20515.640625 109.100899 7302.919922 119.085403 10323.660156 121.064499 11809.099609 121.101097 8787.410156 123.080299 9863.019531 125.059502 5883.330078 131.085007 8485.849609 135.0802 18130.859375 137.095993 5141.180176 147.080093 71813.617188 149.095993 16765.919922 153.091003 9670.799805 159.080307 11358.820312 161.095795 15043.30957 171.0802 32201.490234 173.095993 20778.119141 177.090897 10344.490234 185.095703 14667.959961 187.075302 7046.910156 187.112305 5921.680176 197.096298 4143.890137 211.111801 13006.009766 213.126999 9606.700195 223.111404 12459.740234 225.127106 7851.5 235.111603 7563.77002 237.127396 50055.96875 239.143204 15510.469727 263.143799 7955.160156 277.158508 12449.599609 279.174713 15989.790039 289.158112 4605.299805 291.174011 7961.649902 END IONS BEGIN IONS TITLE=CCMSLIB00013935387 PEPMASS=393.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dexamethasone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935387 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935387 SCANS=1606 43.017601 10034.700195 52.917599 19361.410156 52.9193 11352.589844 93.069397 13033.919922 95.085197 12698.839844 105.069603 9923.070312 107.085197 23078.150391 109.100998 7831.77002 119.085197 22100.509766 121.064499 24845.5 121.101196 8251.799805 123.0802 4448.540039 125.059097 4997.669922 131.085205 12156.139648 135.0802 16984.080078 137.095703 4746.299805 143.085403 5543.72998 145.064697 7018.660156 147.080093 86544.429688 149.095901 6715.0 159.080307 25600.220703 161.095795 12016.599609 171.0802 37620.308594 173.095993 19181.160156 185.095993 15222.139648 187.075607 6154.310059 187.110992 4249.049805 197.095993 9894.629883 209.095993 7570.509766 211.111801 10018.860352 213.127197 6403.180176 219.116592 5800.160156 221.097198 4930.0 222.103806 14155.549805 223.111206 13129.099609 225.126297 5111.629883 235.111694 8622.099609 237.127396 23421.830078 239.143295 8803.129883 249.126907 4583.640137 263.143494 4403.27002 279.174194 5170.970215 END IONS BEGIN IONS TITLE=CCMSLIB00013935388 PEPMASS=393.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dexamethasone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935388 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935388 SCANS=1607 43.017601 17122.019531 52.917 8685.070312 52.918701 19053.050781 52.919701 4528.790039 55.054001 3982.01001 67.053902 4733.410156 69.069298 3342.169922 79.053902 6567.569824 81.069504 4539.259766 91.053902 18203.400391 93.069504 16263.599609 95.048798 8006.490234 95.085098 11462.370117 105.069603 23113.130859 107.085098 21763.130859 109.0644 2540.290039 109.1008 5447.759766 117.069901 5346.589844 119.085197 28090.460938 121.0644 35220.539062 121.100899 5080.669922 123.079803 2075.879883 128.061905 6493.22998 129.069199 2581.540039 131.085297 16272.349609 133.064499 2428.51001 133.100906 3785.870117 135.080002 10616.379883 141.070099 4435.109863 143.085098 15411.490234 145.064407 15906.910156 145.100906 4995.120117 147.080093 70792.929688 154.675705 3997.439941 155.085098 6356.459961 158.072601 7595.959961 159.080093 23832.339844 161.095993 7695.399902 171.0802 32870.25 173.095901 14477.759766 178.077103 2619.040039 179.085495 6086.549805 185.095795 11256.5 193.101395 3214.600098 194.108704 2480.75 196.087997 3207.709961 197.095596 7980.439941 204.093506 4631.390137 208.088394 6425.52002 209.096405 6993.140137 211.112198 5179.819824 219.116394 2925.679932 221.094604 3445.129883 222.103607 13744.139648 223.111404 7402.990234 235.112198 7642.080078 237.126999 5485.299805 261.127197 3807.639893 263.143799 2483.429932 END IONS BEGIN IONS TITLE=CCMSLIB00013935389 PEPMASS=393.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dexamethasone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935389 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935389 SCANS=1608 43.017601 16454.650391 52.9175 15151.480469 52.918598 7162.22998 52.919899 4716.790039 55.053902 6892.720215 67.054001 11025.009766 69.069603 2201.179932 79.053802 11969.519531 81.069702 3459.629883 91.053802 45499.738281 93.069603 13080.839844 95.048798 12683.620117 95.085297 11240.719727 105.069504 29666.179688 107.048798 4849.140137 107.085197 15677.280273 109.064499 6713.939941 115.053902 9050.459961 117.069504 9061.709961 119.085297 29311.289062 121.064499 36315.789062 128.061798 22730.470703 129.069595 8313.120117 131.085098 8556.620117 132.0569 6814.52002 135.080093 5981.069824 141.069504 8734.570312 142.077393 4126.950195 143.085297 13755.089844 144.057098 3046.570068 145.064407 14400.55957 147.0802 37242.410156 147.6763 2726.469971 147.687302 6238.100098 147.697906 2834.959961 153.070007 4137.810059 158.072098 9410.580078 159.0802 15891.860352 165.070007 5400.830078 171.080307 17325.490234 178.076706 6910.450195 179.085403 14011.469727 180.091507 2397.610107 181.065094 2640.899902 183.080307 3125.949951 185.095795 4210.629883 189.070206 6087.560059 191.086502 5197.040039 192.093002 4275.839844 193.100601 4787.319824 195.079697 7263.879883 196.087494 2435.560059 197.095306 2592.530029 203.085602 3257.810059 205.100204 3035.51001 207.0802 2816.23999 208.087997 7426.560059 209.096603 8582.530273 219.079697 2545.580078 221.096298 3849.139893 222.1035 8696.30957 223.111099 4153.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013935390 PEPMASS=393.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dexamethasone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935390 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935390 SCANS=1609 43.017601 14383.389648 52.917198 10257.900391 52.918098 11995.540039 52.919498 6122.629883 67.053902 9828.910156 79.053902 16097.070312 91.053902 57411.589844 93.069397 8378.799805 95.048798 17504.890625 105.069504 26094.599609 115.053902 15665.379883 117.069397 12008.05957 119.085197 15325.30957 121.0644 23661.490234 128.061707 26743.419922 129.069595 10840.05957 132.056702 8943.660156 141.069504 9054.709961 145.064407 11348.219727 147.080093 9775.709961 158.072296 7631.549805 165.069702 10374.870117 171.080093 5917.589844 178.077606 9303.230469 179.085205 14876.120117 189.069107 5470.569824 191.085007 6336.040039 203.084702 5870.290039 207.079605 6939.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013935391 PEPMASS=393.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dexamethasone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935391 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935391 SCANS=1610 67.054001 3512.459961 77.0383 7664.009766 79.054001 7996.72998 91.053802 37106.648438 93.069504 5632.850098 95.048798 15366.05957 95.085297 5269.47998 103.053497 3342.590088 105.069504 13551.19043 107.085197 9592.629883 109.064796 2736.159912 115.053902 15077.620117 116.061996 2904.560059 117.069603 6044.779785 119.085297 12775.230469 121.0644 18928.880859 128.061798 17860.519531 129.069397 5786.25 131.085297 6883.879883 132.057297 3299.449951 135.079895 5354.419922 141.069397 6680.930176 143.084793 5053.850098 145.064194 6242.330078 147.080093 35835.011719 147.661606 4548.509766 147.666397 7780.580078 147.671707 9247.790039 147.6763 9418.259766 147.681702 17428.070312 147.6875 19806.419922 147.693298 13034.219727 147.697998 9349.910156 147.703293 9108.589844 147.708496 7474.930176 147.712997 4484.5 158.072098 5636.060059 159.080307 10624.25 161.096207 4186.220215 165.069595 10723.089844 171.080093 16249.299805 173.096207 8064.549805 178.077896 7181.709961 179.085403 8884.959961 181.065002 4156.560059 185.095596 5549.640137 189.070602 4593.740234 191.085403 4372.430176 196.087494 2474.679932 197.095901 4587.259766 203.086304 2742.870117 205.099503 2245.98999 208.088806 2502.429932 209.095596 3037.699951 221.095306 5905.810059 222.103195 9271.299805 223.111694 4245.100098 235.111298 4977.120117 237.126907 6785.569824 279.1745 2672.649902 END IONS BEGIN IONS TITLE=CCMSLIB00013935392 PEPMASS=454.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flucloxacillin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(F)C=CC=C1Cl INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=UIOFUWFRIANQPC-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935392 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935392 SCANS=1611 52.917099 22435.919922 52.919399 11735.009766 160.042496 251769.0625 161.045502 4357.069824 295.0289 54387.121094 END IONS BEGIN IONS TITLE=CCMSLIB00013935393 PEPMASS=454.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flucloxacillin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(F)C=CC=C1Cl INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=UIOFUWFRIANQPC-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935393 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935393 SCANS=1612 52.917702 3798.01001 52.918201 4477.899902 114.036903 27275.929688 154.662003 3785.820068 160.042496 200724.546875 195.995895 23298.710938 224.026993 10513.240234 238.007095 3300.699951 295.028687 22669.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013935394 PEPMASS=454.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flucloxacillin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(F)C=CC=C1Cl INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=UIOFUWFRIANQPC-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935394 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935394 SCANS=1613 52.916901 13272.129883 52.918701 19107.939453 114.036797 92726.179688 154.675201 5919.77002 160.042404 113805.3125 182.016495 29943.810547 195.995605 37137.539062 224.027405 8762.610352 240.022293 3334.719971 END IONS BEGIN IONS TITLE=CCMSLIB00013935395 PEPMASS=454.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flucloxacillin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(F)C=CC=C1Cl INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=UIOFUWFRIANQPC-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935395 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935395 SCANS=1614 52.9179 26138.679688 87.026001 9514.099609 114.028702 4446.859863 114.036797 145475.453125 160.042297 35372.261719 168.000793 5598.970215 180.001007 8748.700195 182.016296 32350.060547 195.995804 36150.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013935396 PEPMASS=454.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flucloxacillin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(F)C=CC=C1Cl INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=UIOFUWFRIANQPC-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935396 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935396 SCANS=1615 43.017601 8568.349609 52.917599 4294.089844 52.918598 12530.599609 52.9193 2885.830078 87.026001 29692.429688 114.028801 3899.330078 114.036797 126714.648438 147.659302 3347.179932 147.669601 8001.470215 147.679703 10387.589844 147.691498 11734.330078 147.701508 7745.810059 154.661102 5155.27002 160.042404 3505.639893 168.0009 14889.610352 180.000793 11485.889648 182.016602 25367.060547 195.995804 21476.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013935397 PEPMASS=454.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flucloxacillin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(F)C=CC=C1Cl INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=UIOFUWFRIANQPC-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935397 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935397 SCANS=1616 43.017601 11207.910156 52.916599 10762.780273 52.918201 11953.009766 52.919201 11216.349609 53.0383 5072.120117 70.064796 14000.19043 87.025902 46937.019531 114.036797 98509.078125 140.989807 18709.240234 154.676804 4747.379883 156.995804 3124.23999 168.000702 31357.160156 180.001007 9976.160156 182.016693 12601.339844 195.996307 6563.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013935398 PEPMASS=454.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flucloxacillin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C(=NO1)C1=C(F)C=CC=C1Cl INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 INCHIAUX=UIOFUWFRIANQPC-JKIFEVAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935398 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935398 SCANS=1617 87.025902 23878.470703 114.036797 132577.515625 140.9897 13652.410156 147.663696 11347.5 147.672806 19234.210938 147.682297 26489.429688 147.686707 10242.929688 147.694199 23581.369141 147.704407 20685.160156 147.711899 3593.550049 160.042404 77210.890625 168.000595 14147.549805 180.001099 10492.719727 182.016495 33511.199219 195.995804 39198.289062 224.0271 10255.450195 295.025604 5051.319824 END IONS BEGIN IONS TITLE=CCMSLIB00013935399 PEPMASS=529.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rocuronium_CE15 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 INCHI=InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 INCHIAUX=YXRDKMPIGHSVRX-OOJCLDBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935399 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935399 SCANS=1618 52.915501 4102.140137 52.916801 17358.419922 52.9179 10788.169922 52.9193 28969.25 112.111397 7796.839844 154.660995 8720.980469 154.675995 4160.919922 372.240814 3748.939941 529.399719 1571712.125 530.403015 247354.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013935400 PEPMASS=529.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rocuronium_CE30 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 INCHI=InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 INCHIAUX=YXRDKMPIGHSVRX-OOJCLDBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935400 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935400 SCANS=1619 52.919201 8373.889648 70.064598 23949.490234 88.075104 16207.429688 112.111504 363168.21875 113.114998 7537.419922 154.122101 41173.851562 340.263489 17166.169922 358.273987 39015.261719 376.284607 20732.449219 413.316101 19192.929688 487.353302 107372.578125 488.356903 12571.519531 529.400024 475635.90625 530.403198 76285.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013935401 PEPMASS=529.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rocuronium_CE45 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 INCHI=InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 INCHIAUX=YXRDKMPIGHSVRX-OOJCLDBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935401 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935401 SCANS=1620 70.064796 412111.59375 86.0597 80846.3125 88.075401 177994.09375 100.075401 84201.859375 105.069603 18058.900391 107.085297 23776.449219 110.096199 32905.289062 112.0755 44212.671875 112.111801 1269396.75 113.115196 36835.140625 126.091003 43607.761719 142.085999 67681.601562 145.1008 20541.320312 147.116592 42753.261719 149.132294 25140.960938 154.122406 78977.023438 159.116592 20824.300781 161.132202 58795.679688 253.194901 36331.46875 271.205505 21202.279297 340.263489 76921.820312 358.2742 171897.4375 359.277313 17809.25 376.284607 83679.65625 400.28421 18294.609375 413.316315 84541.1875 487.352997 211652.453125 488.355804 31027.720703 529.399475 57393.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013935402 PEPMASS=529.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rocuronium_CE60 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 INCHI=InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 INCHIAUX=YXRDKMPIGHSVRX-OOJCLDBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935402 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935402 SCANS=1621 43.0177 44628.261719 70.064903 1057801.875 81.069603 56744.390625 86.059799 176286.34375 88.0755 338419.5 91.054001 34495.75 93.069702 65820.78125 95.085297 61488.890625 100.0755 312580.59375 105.069702 95439.539062 107.085297 79741.492188 109.100998 32871.410156 110.096199 62519.179688 112.0755 43304.121094 112.111801 861517.3125 119.085297 62026.929688 121.100998 41734.710938 126.091103 99091.117188 131.085297 37206.738281 133.100998 53999.578125 135.116592 37848.261719 142.086105 157294.078125 145.101105 65604.53125 147.116592 103963.09375 149.132401 53543.460938 157.101105 40213.53125 159.116699 63873.679688 161.132294 125778.46875 173.132294 29981.130859 213.163696 36373.601562 253.195099 37773.648438 340.263611 40704.390625 358.2742 125000.320312 413.316406 80307.742188 487.352905 43594.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013935403 PEPMASS=529.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rocuronium_CE75 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 INCHI=InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 INCHIAUX=YXRDKMPIGHSVRX-OOJCLDBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935403 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935403 SCANS=1622 43.017601 65147.03125 56.049198 31025.300781 67.053902 38842.128906 70.064796 1136819.875 79.053902 61058.960938 81.069504 92949.28125 86.0597 162929.609375 88.075401 285921.3125 91.053902 102627.671875 93.069603 130153.21875 95.085197 93000.953125 100.075401 435484.15625 105.069603 192715.546875 107.085197 116666.84375 109.100899 37873.378906 110.0961 89131.179688 112.111801 392596.34375 117.069603 40546.691406 119.085297 110918.679688 121.100899 55345.859375 126.091103 118140.3125 131.085403 64363.28125 133.100998 71568.5625 135.116592 36820.261719 140.106903 37202.101562 142.086105 163261.625 143.085495 46070.511719 145.101105 84642.46875 147.116699 91910.328125 149.132401 33195.039062 157.101105 51918.238281 159.116699 72888.71875 161.132401 94032.28125 171.116806 31952.330078 178.122604 31941.419922 192.138306 42409.980469 413.31781 56860.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013935404 PEPMASS=529.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rocuronium_CE90 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 INCHI=InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 INCHIAUX=YXRDKMPIGHSVRX-OOJCLDBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935404 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935404 SCANS=1623 43.017601 74595.539062 55.053902 29130.880859 56.049198 65538.132812 67.053902 59801.410156 70.064796 987972.8125 72.080399 29001.539062 79.053902 103086.609375 81.069504 101193.0625 84.080399 35327.390625 86.0597 112421.460938 88.075302 174320.859375 91.053802 171779.71875 93.069504 146009.6875 95.048798 35332.851562 95.085197 81836.15625 98.0961 32480.199219 100.075302 394276.28125 105.069504 250728.140625 107.085197 100781.65625 110.0961 93275.078125 112.111702 167121.171875 117.069504 52711.800781 119.085197 128626.6875 121.1008 39479.53125 126.091003 94093.28125 129.069504 32396.900391 131.085205 73223.859375 133.100906 55761.121094 140.106705 30341.529297 142.086105 100072.476562 143.085297 44456.378906 145.100906 71443.820312 147.116501 45852.28125 157.100906 40600.089844 159.116501 43981.378906 161.132294 37542.148438 178.122406 34514.890625 192.138107 34482.621094 413.316895 30193.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013935405 PEPMASS=529.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rocuronium_CE25,38,59" [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 INCHI=InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 INCHIAUX=YXRDKMPIGHSVRX-OOJCLDBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935405 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935405 SCANS=1624 70.064796 817377.1875 79.053902 63190.050781 81.069603 63869.800781 86.0597 121970.90625 88.075401 224192.125 91.053902 116574.039062 93.069603 94382.0 95.085197 64732.179688 100.075401 306890.78125 105.069603 171224.09375 107.085297 78143.4375 110.096199 79217.367188 112.111801 743160.4375 119.085297 87826.859375 126.091103 89149.6875 142.086105 120562.96875 145.100998 62799.949219 147.116592 69137.046875 161.132294 82219.859375 340.263702 138962.390625 358.274414 401423.625 376.28479 177338.84375 413.316589 415166.1875 427.332001 78064.429688 487.353302 1103293.5 488.356506 151412.53125 529.39978 1199172.75 530.403198 198503.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013935406 PEPMASS=384.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meropenem_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H] INCHI=InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 INCHIAUX=DMJNNHOOLUXYBV-PQTSNVLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935406 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935406 SCANS=1625 46.0648 64577.960938 48.0807 8955.030273 52.916901 19380.009766 57.927601 9125.509766 59.007099 8962.389648 68.049004 795583.0 69.052498 14879.879883 72.044296 12873.860352 82.064697 21298.009766 89.358101 8483.570312 100.021004 24711.75 101.070503 43999.960938 109.064697 30190.730469 110.059799 19913.640625 112.074997 12422.639648 114.036797 185322.53125 122.096001 74068.53125 124.075302 22145.730469 126.090698 28725.320312 127.0205 10528.589844 131.374207 9865.429688 141.101807 1771276.875 142.031494 9549.830078 142.105194 45820.839844 143.117493 148140.625 150.0914 19218.789062 152.106598 111680.640625 153.1017 47722.578125 156.047897 17409.619141 158.026596 25453.849609 164.052597 33787.609375 166.085907 11530.75 168.1017 23629.410156 170.117203 200728.203125 171.058304 225896.765625 172.078705 38330.25 173.057999 15833.790039 173.074005 262603.09375 175.0896 130149.523438 181.079102 165080.15625 182.063202 11928.490234 200.073593 229120.265625 207.059799 15246.089844 215.121094 50429.820312 225.068604 14571.370117 237.104996 22246.349609 254.132095 609769.3125 255.135605 24196.949219 267.116089 56614.929688 267.150604 18650.929688 298.122314 205718.71875 312.172913 15899.360352 340.169189 197648.171875 341.175415 13463.919922 344.172089 9369.849609 384.15979 148994.890625 385.160706 12061.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013935407 PEPMASS=384.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meropenem_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H] INCHI=InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 INCHIAUX=DMJNNHOOLUXYBV-PQTSNVLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935407 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935407 SCANS=1626 46.064899 122423.960938 55.152401 10105.030273 55.187801 8197.030273 68.049103 1368231.0 69.033203 12078.5 69.052597 17928.480469 70.064903 46195.910156 72.044098 73557.023438 73.075897 16094.69043 74.059502 30158.029297 82.064697 42648.960938 86.305901 9871.490234 93.2882 8751.990234 100.021202 233643.703125 101.070602 170126.328125 102.036797 25891.910156 109.064499 38500.878906 109.100998 10448.80957 110.059601 33412.101562 112.021004 52400.121094 112.0755 17080.199219 113.107002 43784.941406 114.036797 964835.75 116.295502 8944.580078 122.0961 41055.449219 124.0755 83587.609375 126.091003 142931.546875 127.021103 34314.601562 127.057404 12373.540039 138.037094 15853.980469 140.016205 24473.289062 140.0522 15434.839844 141.036896 22204.589844 141.101898 1075507.25 142.032303 19724.619141 142.068802 16507.490234 142.105698 26043.949219 143.117599 323274.5625 144.121902 11845.209961 150.091293 16380.269531 152.106705 104392.65625 154.068405 28838.080078 155.052505 11386.969727 156.047394 34660.488281 158.026703 34609.351562 164.052597 139531.671875 166.087296 12070.429688 170.117294 17781.080078 171.058304 184638.90625 172.078903 18747.929688 173.057693 16192.910156 173.074097 215208.859375 175.0896 32250.929688 181.0793 170961.046875 182.063705 11647.400391 183.094894 20235.740234 192.047607 16850.480469 200.074005 73723.328125 207.058502 62723.070312 215.120895 16733.710938 237.105606 18653.169922 254.132294 162173.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935408 PEPMASS=384.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meropenem_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H] INCHI=InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 INCHIAUX=DMJNNHOOLUXYBV-PQTSNVLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935408 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935408 SCANS=1627 41.038399 9728.429688 46.0648 148568.671875 47.798199 8457.049805 52.918098 29728.619141 57.294998 8311.19043 64.171097 10007.160156 67.041298 15402.419922 68.049103 2190009.25 69.033096 15982.160156 69.052498 46262.71875 69.056198 9920.679688 70.064796 116530.101562 72.040199 9931.080078 72.043999 137191.109375 73.0756 76043.851562 73.659698 8944.080078 74.059601 34812.578125 80.049103 9271.660156 81.033203 16223.900391 81.056999 36693.011719 82.064697 42088.308594 94.064499 10860.030273 95.100601 9100.259766 98.059898 8841.429688 100.021202 363750.125 101.063904 10725.490234 101.070602 213525.25 102.0373 23200.140625 105.667503 8598.730469 109.064499 12321.400391 109.100998 12565.44043 110.059799 23651.199219 112.021202 153904.0625 112.0755 12696.129883 113.106796 15474.070312 114.036797 1065139.75 115.0401 19629.410156 122.096603 22641.679688 124.067001 12175.129883 124.0755 103691.84375 125.041603 13208.910156 125.083199 19903.310547 126.036797 21903.779297 126.091003 175507.34375 127.020897 33602.910156 128.052704 11839.429688 135.080093 12429.610352 138.037003 47876.449219 140.016296 61350.878906 141.037094 20152.460938 141.101898 365570.1875 142.031601 9795.349609 143.117599 101215.34375 146.666794 11295.709961 150.036804 16918.150391 152.0522 11318.179688 152.1064 19540.990234 154.068298 21072.060547 154.6772 12052.110352 156.048294 22463.019531 158.026993 16062.900391 164.038498 17154.320312 164.052597 187394.5 171.058502 64595.648438 173.074005 65793.398438 176.540405 10687.259766 181.078995 22980.519531 192.047394 13046.330078 197.994293 14236.230469 207.058502 55353.25 208.059097 9856.530273 218.026794 11432.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013935409 PEPMASS=384.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meropenem_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H] INCHI=InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 INCHIAUX=DMJNNHOOLUXYBV-PQTSNVLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935409 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935409 SCANS=1628 40.5732 8462.339844 40.5755 7675.0 41.0383 16452.289062 46.064899 140982.203125 50.7169 10064.209961 52.9175 24841.220703 55.482399 9775.240234 67.041298 32173.199219 68.049103 2512850.0 69.033302 18653.080078 69.046204 11026.269531 69.052399 43050.511719 69.056396 10078.839844 70.064796 113246.390625 72.044098 114692.96875 73.075699 120540.070312 74.0597 59235.488281 80.049103 27657.060547 81.033096 27298.789062 81.052299 12747.929688 81.056999 175425.890625 82.064796 63553.949219 94.065002 19932.939453 97.138298 8725.610352 98.096199 11049.450195 99.025902 17046.939453 100.021202 374285.40625 101.070702 127405.578125 102.037102 9316.169922 106.362602 8589.040039 109.064697 9994.110352 110.059799 22989.5 112.021202 204823.03125 113.106598 11781.389648 114.036903 739405.25 119.227203 9514.339844 121.088203 19921.019531 124.022202 16270.799805 124.0755 75274.257812 125.041801 9092.209961 126.036797 22842.230469 126.083199 9456.839844 126.091103 112488.179688 127.020699 27231.630859 127.056702 10360.75 131.072601 47921.511719 138.037003 38427.398438 140.016205 85687.9375 141.101898 72934.671875 143.117996 18362.369141 149.029297 21020.900391 150.037598 16502.320312 164.052597 160927.5 171.058594 14111.0 173.074799 9905.259766 190.031799 23225.980469 195.997101 11149.379883 207.058899 17129.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013935410 PEPMASS=384.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meropenem_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H] INCHI=InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 INCHIAUX=DMJNNHOOLUXYBV-PQTSNVLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935410 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935410 SCANS=1629 41.0383 31009.519531 46.064899 151870.40625 52.916901 19495.669922 52.919601 17241.470703 53.0382 16134.419922 54.033401 11259.69043 55.4911 8119.470215 55.591099 8654.700195 56.049099 9802.589844 67.041298 60391.789062 68.049103 2779835.25 69.033302 14886.719727 69.052399 38289.601562 69.056396 12197.740234 70.064796 108912.40625 72.043999 120288.257812 73.075699 156038.640625 74.0597 52869.539062 76.716797 8283.480469 79.054001 12033.80957 80.049202 48771.199219 80.261803 9080.169922 81.033203 34245.699219 81.056999 349369.5 82.064796 49706.480469 83.3563 8980.459961 85.0103 33389.289062 91.054001 15134.519531 93.056999 15124.400391 94.065102 21381.720703 95.048599 9781.219727 97.010498 15303.580078 98.087402 10567.580078 98.095703 14428.570312 99.025902 25172.449219 100.021202 295952.125 101.070602 65566.890625 105.057098 9824.900391 110.059799 20245.900391 111.026398 13034.269531 112.021202 192990.8125 114.036903 477342.09375 114.046402 22466.589844 115.039803 16789.269531 121.088898 14887.669922 124.021599 27089.880859 124.0756 46190.75 125.041702 11462.620117 126.036903 20484.900391 126.091003 47892.300781 127.020599 11918.410156 130.064804 12714.299805 131.072601 60064.5 138.036896 29870.730469 140.016205 62264.128906 149.029099 43771.140625 150.036606 28030.160156 164.052795 88214.429688 190.031998 31996.880859 384.731506 10324.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013935411 PEPMASS=384.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Meropenem_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H] INCHI=InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 INCHIAUX=DMJNNHOOLUXYBV-PQTSNVLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935411 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935411 SCANS=1630 41.0383 33320.308594 44.979198 13321.820312 46.0648 161150.71875 47.261799 12077.849609 51.6082 9095.5 52.917301 18942.449219 52.919899 13533.200195 53.038399 30052.300781 54.0336 9999.05957 56.049301 15078.019531 61.0126 9439.860352 63.297199 9445.360352 65.038399 12846.419922 67.041298 95575.84375 68.049103 2698170.25 69.033203 15480.849609 69.052399 50347.378906 70.064796 80666.34375 72.043999 100827.96875 73.010201 17657.269531 73.075699 118022.53125 74.0597 63207.011719 79.053902 15265.790039 80.0448 9718.889648 80.049103 123840.671875 81.033096 42705.738281 81.0569 411846.34375 82.064796 47840.550781 85.0103 51149.519531 91.054001 19658.160156 93.057198 12677.339844 93.069603 11818.889648 93.787598 9568.769531 94.064697 37322.558594 95.048798 20276.380859 96.044296 14459.969727 97.010399 22763.849609 98.005501 14924.55957 99.025803 20939.279297 100.014801 13527.969727 100.021202 189020.875 101.070602 19240.490234 106.064499 12025.290039 107.072197 10636.679688 110.005402 12897.099609 110.059799 10077.879883 112.021202 161275.234375 114.028801 15186.370117 114.036903 215625.125 118.065201 12273.799805 120.080704 14817.25 124.021202 16660.5 124.075302 33459.179688 127.020897 12741.389648 130.065002 43109.859375 131.072693 36968.300781 134.306503 11105.019531 138.037506 18204.189453 140.016006 40484.109375 149.029007 71852.210938 150.037094 25197.779297 164.052597 19413.720703 190.031906 21869.949219 222.583694 10461.019531 290.172607 9389.469727 309.446594 9148.0 319.852509 12662.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013935412 PEPMASS=384.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Meropenem_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H] INCHI=InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 INCHIAUX=DMJNNHOOLUXYBV-PQTSNVLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935412 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935412 SCANS=1631 53.001999 12150.839844 53.0382 18784.130859 57.671101 8427.30957 65.038498 14791.990234 67.041298 59535.890625 68.049103 2240114.0 69.052498 30158.480469 70.064796 69107.882812 72.043999 103411.4375 73.0103 10927.480469 73.075699 83330.390625 74.059601 37275.28125 80.044899 8743.139648 80.049103 126872.546875 81.033401 11761.69043 81.052498 12913.990234 81.0569 212513.78125 82.064796 32631.919922 85.010201 35379.75 91.054001 15410.570312 92.049698 10707.839844 93.057198 18719.410156 94.064903 21353.359375 95.048103 10171.870117 96.043602 13525.05957 97.010201 18377.220703 98.004997 12373.389648 99.025902 19617.119141 100.021202 277016.25 101.070503 100963.601562 102.036697 11677.290039 110.0056 11978.209961 110.059799 24477.779297 112.021202 160229.84375 113.106903 14445.080078 114.036797 541743.3125 122.095497 11279.509766 124.0214 10545.570312 124.0755 57722.679688 125.042 12873.469727 126.090897 78299.523438 127.021004 25775.160156 130.064896 21738.589844 131.072693 44705.179688 138.037292 28540.240234 140.016098 39248.148438 141.102005 130051.429688 143.117401 26814.619141 147.667297 22477.060547 147.677094 23257.160156 147.688202 46272.578125 147.698303 30697.150391 147.708603 18393.470703 149.028503 21250.230469 150.036499 12556.360352 156.048203 10725.25 164.052597 83806.992188 171.058105 21274.5 173.074097 21406.900391 181.080002 10479.480469 190.032898 19700.470703 207.058502 30965.779297 308.273987 10114.55957 END IONS BEGIN IONS TITLE=CCMSLIB00013935413 PEPMASS=332.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ciprofloxacin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O INCHI=InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) INCHIAUX=MYSWGUAQZAJSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935413 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935413 SCANS=1632 40.226799 229.149994 40.7677 144.410004 42.079601 221.419998 42.4645 190.429993 45.216099 178.529999 47.132999 256.450012 48.7673 154.460007 51.2355 170.820007 51.524101 149.179993 51.584499 201.440002 52.022999 183.699997 52.916801 4509.689941 52.9175 6746.22998 52.918098 5420.890137 52.918701 3896.300049 52.919102 5721.350098 52.919601 2727.26001 52.920101 674.429993 60.7528 204.779999 66.433296 144.949997 67.631203 229.279999 72.101898 146.100006 72.996201 154.809998 75.0439 224.580002 75.517601 200.690002 79.683098 211.470001 103.736 147.830002 107.765602 213.910004 108.183197 222.179993 116.175499 213.110001 118.961098 164.110001 132.773605 151.130005 135.479202 160.580002 143.523407 169.350006 153.160294 166.479996 154.662292 754.809998 154.676193 575.25 169.094193 249.360001 194.786499 225.789993 208.104599 171.789993 218.001099 190.300003 219.205002 224.210007 221.420395 174.919998 231.058899 1611.959961 231.092499 536.830017 245.108597 14446.480469 245.760498 158.710007 268.144501 3733.110107 278.014587 226.529999 287.145599 261.119995 288.150909 171258.265625 289.15451 6405.910156 297.401093 208.130005 314.132996 4879.819824 330.639008 1008.119995 332.096985 186.169998 332.140808 1440636.375 333.143799 64138.359375 333.654785 677.340027 END IONS BEGIN IONS TITLE=CCMSLIB00013935414 PEPMASS=332.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ciprofloxacin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O INCHI=InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) INCHIAUX=MYSWGUAQZAJSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935414 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935414 SCANS=1633 44.0494 6273.77002 52.9151 183.539993 52.916801 1778.930054 52.9174 1508.630005 52.917999 892.97998 52.918999 1907.189941 52.919601 1660.680054 56.0495 522.02002 58.064999 3307.76001 67.823997 169.809998 70.065002 10361.709961 75.0438 785.130005 78.037102 176.429993 85.075897 661.51001 130.662201 203.210007 143.565704 206.669998 151.066696 323.829987 154.662094 932.609985 154.676605 1198.75 159.091003 208.149994 159.960205 165.130005 163.067001 815.840027 189.0466 483.980011 189.081802 481.040009 191.0616 6492.319824 192.069 1622.27002 198.066299 3172.75 199.071701 224.679993 203.061401 9586.969727 203.097 440.109985 204.069305 18088.949219 205.076996 22870.230469 212.081802 1519.599976 213.102798 884.73999 214.089996 195.369995 216.069107 238.410004 217.076706 2015.609985 217.113495 993.27002 218.084793 2101.199951 219.092697 4924.560059 225.102707 665.469971 226.097305 1703.280029 227.104095 7563.77002 229.077698 446.200012 230.084503 998.919983 231.056793 17566.769531 231.092896 32243.839844 232.092499 1222.77002 239.105698 2009.550049 240.113205 3906.72998 245.108505 211120.796875 246.111404 5986.069824 247.110306 288.940002 249.067398 1527.910034 260.119385 266.450012 260.155792 502.149994 268.144592 44962.199219 269.14801 1114.51001 271.123413 1207.030029 273.090515 1541.359985 286.135101 9435.549805 288.150787 246064.4375 289.0979 1404.930054 289.1539 9253.030273 294.123505 1308.5 312.134308 5873.799805 314.130188 108430.960938 315.133392 4269.310059 330.638306 389.100006 332.09729 182.639999 332.140594 734700.3125 332.185394 378.920013 333.143585 33470.71875 333.194611 275.619995 333.652496 413.910004 334.143005 211.720001 END IONS BEGIN IONS TITLE=CCMSLIB00013935415 PEPMASS=332.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ciprofloxacin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O INCHI=InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) INCHIAUX=MYSWGUAQZAJSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935415 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935415 SCANS=1634 44.0494 17410.25 52.9174 13997.269531 52.918999 15027.759766 70.065002 17420.460938 189.045807 13706.830078 191.061493 24028.179688 203.061493 62117.421875 204.069305 80840.328125 205.076996 71496.117188 217.077103 10780.509766 231.056396 522694.09375 231.092606 40586.058594 232.059494 13688.490234 245.108505 204187.875 249.067093 50802.550781 268.144714 14104.80957 273.090912 15002.139648 288.150696 21861.189453 294.12381 10611.519531 312.134399 39358.839844 314.130096 66122.117188 332.140594 376749.125 333.143707 16392.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013935416 PEPMASS=332.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ciprofloxacin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O INCHI=InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) INCHIAUX=MYSWGUAQZAJSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935416 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935416 SCANS=1635 41.038399 7055.870117 44.049301 19343.550781 56.049198 17220.160156 70.064796 12730.070312 135.047607 14325.679688 136.055405 15587.839844 148.055405 10344.469727 154.065506 10932.05957 163.066498 7399.319824 169.075897 8321.360352 174.071503 8493.639648 175.066193 12727.910156 176.074097 21513.890625 187.066406 7769.959961 189.045593 56721.769531 189.081802 11915.099609 191.061203 27775.599609 201.082199 8404.820312 202.066193 7913.009766 203.061295 111203.992188 204.069 58905.308594 205.076904 63563.621094 215.061295 8140.22998 215.097794 7243.290039 216.105392 7031.379883 217.076996 10735.669922 218.048492 10814.820312 229.077194 15357.530273 231.056305 1199418.0 232.059402 36042.808594 245.108398 42027.449219 249.067001 119720.546875 312.134308 14037.030273 314.130188 7362.649902 332.140594 43425.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013935417 PEPMASS=332.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ciprofloxacin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O INCHI=InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) INCHIAUX=MYSWGUAQZAJSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935417 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935417 SCANS=1636 44.049301 19978.990234 52.918098 10080.589844 56.049198 17083.839844 109.044601 10329.150391 116.049202 9138.269531 134.039902 12299.19043 134.059799 10632.129883 135.047699 29258.869141 136.055405 30955.490234 148.055496 88047.960938 154.065506 26499.060547 155.060196 29916.279297 156.067795 13574.280273 162.034698 14507.889648 163.066406 22223.480469 169.075897 12422.290039 172.055603 10344.980469 173.063599 9719.549805 174.058197 19271.289062 174.071701 17927.980469 175.066498 86846.382812 176.050705 9439.679688 176.074005 30046.589844 180.045502 10532.830078 187.066498 28050.310547 188.037903 34156.628906 189.0457 73814.09375 189.082001 9916.740234 191.061401 22239.460938 201.082199 17015.869141 202.066406 9404.25 203.061401 179374.390625 204.068298 16153.669922 205.076996 38533.230469 215.0616 10024.639648 229.077301 14223.709961 231.056396 1119432.25 232.059494 36265.371094 249.067093 115248.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013935418 PEPMASS=332.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ciprofloxacin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O INCHI=InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) INCHIAUX=MYSWGUAQZAJSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935418 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935418 SCANS=1637 42.033699 15993.69043 44.0494 17134.359375 52.918098 12714.179688 56.049301 14530.469727 89.038498 12221.830078 107.029099 11512.179688 109.044701 20544.480469 116.0494 18142.630859 128.049393 42312.28125 134.039993 48581.789062 134.059906 19902.070312 135.047806 48768.070312 136.055603 48155.070312 147.047806 18532.169922 148.055603 272777.9375 154.065704 43196.21875 155.060303 93469.632812 156.067902 16260.450195 158.0401 11976.240234 160.042892 31206.490234 161.0271 43002.929688 161.050598 13507.900391 162.034897 34092.28125 163.066498 27249.960938 172.055695 23261.039062 173.064102 12478.730469 174.035004 19363.279297 174.058594 52865.550781 174.072098 15730.790039 175.030106 20898.820312 175.066605 135861.734375 176.073807 17442.949219 180.045502 24404.029297 187.030197 28126.199219 187.066605 40643.78125 188.037994 168734.453125 189.045502 40850.398438 201.082306 12683.580078 203.061493 179785.734375 205.077103 11304.990234 231.056503 452446.71875 232.059494 13524.849609 234.043503 12756.94043 249.067093 46507.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013935419 PEPMASS=332.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ciprofloxacin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O INCHI=InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) INCHIAUX=MYSWGUAQZAJSOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935419 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935419 SCANS=1638 107.028999 30749.900391 128.049301 37753.25 132.024307 38027.691406 133.032104 54313.699219 134.039902 28608.900391 135.047699 28960.789062 136.055603 16512.380859 147.683594 23079.630859 147.694 17218.330078 148.055603 93148.320312 154.065506 19833.910156 155.060196 30110.550781 160.042999 51894.761719 161.026993 19720.150391 172.055695 18232.019531 174.058502 21004.650391 175.066498 37945.78125 187.030197 51484.921875 188.037994 47354.710938 189.0457 34410.238281 191.061401 17422.300781 203.061493 105090.710938 204.069107 37685.921875 205.076996 41882.640625 231.056396 808547.875 232.059494 22825.560547 245.108505 82349.859375 249.067093 125691.71875 312.134613 40352.21875 332.140686 325656.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013935420 PEPMASS=425.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clindamycin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 INCHIAUX=KDLRVYVGXIQJDK-AWPVFWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935420 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935420 SCANS=1639 52.917301 17586.269531 52.918701 11875.160156 52.919998 2201.639893 126.127197 835656.3125 127.1306 15595.980469 154.661606 1313.02002 154.676102 2138.600098 335.172607 6345.890137 377.183685 44109.289062 378.187408 1279.650024 389.209808 11289.959961 407.175995 3133.209961 425.187012 931078.6875 426.190186 67973.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013935421 PEPMASS=425.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clindamycin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 INCHIAUX=KDLRVYVGXIQJDK-AWPVFWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935421 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935421 SCANS=1640 42.033901 6053.569824 52.917 1903.140015 52.9193 2734.159912 82.065102 4656.100098 125.775803 5167.419922 126.127403 4917353.0 126.480598 4944.22998 127.130798 137739.28125 154.675705 3007.959961 172.132904 12226.759766 299.197296 6256.910156 305.162903 2104.73999 335.173889 14115.290039 341.208099 1932.290039 377.184204 52394.539062 378.184906 1561.130005 389.210999 6061.620117 425.187714 75769.21875 426.191101 3847.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013935422 PEPMASS=425.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clindamycin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 INCHIAUX=KDLRVYVGXIQJDK-AWPVFWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935422 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935422 SCANS=1641 41.038601 2024.390015 42.033901 11565.799805 44.049301 3547.570068 52.916901 8360.980469 52.9179 5452.700195 52.9189 12536.099609 52.919701 4034.860107 55.0541 3832.25 58.064899 3222.72998 69.069504 6377.689941 70.064903 9292.589844 82.065102 10604.419922 83.072701 8889.009766 84.080498 4869.649902 91.020798 5423.490234 95.085297 3807.959961 124.112099 5174.109863 125.773102 1377.26001 125.776703 3323.780029 126.127403 5733355.0 126.479897 2667.709961 126.483101 1446.849976 127.130798 173313.25 154.661697 1895.219971 154.675903 1517.880005 172.133194 4183.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013935423 PEPMASS=425.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clindamycin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 INCHIAUX=KDLRVYVGXIQJDK-AWPVFWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935423 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935423 SCANS=1642 41.038502 5977.529785 42.033699 32030.429688 44.049198 16170.889648 52.916599 3627.98999 52.917702 13693.44043 52.918499 9001.929688 52.919399 2346.800049 55.054001 19477.070312 56.049198 2744.379883 58.064899 19673.0 61.010399 2288.27002 67.053902 8792.450195 68.049301 3066.02002 69.069504 40465.488281 70.064796 54774.488281 82.064903 32500.470703 83.067902 1324.859985 83.072601 49134.289062 83.085098 6076.080078 84.080399 25116.230469 91.020897 5110.589844 95.085197 21770.359375 96.080498 1937.130005 97.088402 6743.470215 98.096298 4350.700195 124.1119 27024.869141 125.775803 4977.819824 126.127403 5041041.0 126.480904 5764.5 127.130798 143660.375 154.675598 2505.689941 END IONS BEGIN IONS TITLE=CCMSLIB00013935424 PEPMASS=425.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clindamycin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 INCHIAUX=KDLRVYVGXIQJDK-AWPVFWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935424 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935424 SCANS=1643 41.038399 14331.980469 42.0336 79002.789062 44.049198 42279.730469 52.916698 6863.810059 52.9184 11531.089844 52.919399 11064.990234 55.053902 46674.660156 56.049198 8312.30957 58.0648 46871.421875 61.010502 4867.490234 67.053902 23295.400391 68.049202 15717.969727 69.069504 101850.148438 70.064796 143890.3125 82.064796 86887.070312 83.072601 125864.476562 83.085098 15094.320312 84.080399 59753.621094 91.020798 3120.340088 93.069504 5709.649902 95.085197 47763.210938 96.080498 9052.179688 97.088303 16553.800781 98.096199 12068.589844 124.111801 53189.351562 125.775597 4541.330078 126.127403 3757815.75 126.480797 4449.220215 127.130798 108156.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013935425 PEPMASS=425.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clindamycin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 INCHIAUX=KDLRVYVGXIQJDK-AWPVFWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935425 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935425 SCANS=1644 41.038399 31046.380859 42.0336 142079.484375 43.0541 3387.090088 44.049198 61011.78125 52.916698 7610.22998 52.9179 14760.280273 52.9193 9952.950195 55.053902 73763.382812 56.049198 10463.349609 58.0648 63790.289062 61.010399 6600.330078 67.053902 42152.671875 68.049103 40996.140625 69.069504 152177.84375 70.064796 233905.453125 82.064796 172348.3125 83.072601 210241.1875 83.084999 19145.869141 84.080399 83680.046875 93.069504 7568.419922 95.085197 52350.460938 96.080399 20772.980469 97.088203 27419.910156 98.0961 14020.55957 111.103897 3879.02002 124.111801 64071.0 126.127403 2295166.5 127.130798 66175.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013935426 PEPMASS=425.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Clindamycin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 INCHIAUX=KDLRVYVGXIQJDK-AWPVFWJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935426 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935426 SCANS=1645 55.053902 32109.529297 56.049301 4025.76001 58.064899 27785.289062 61.010399 2957.22998 67.041397 2758.040039 67.053902 22996.160156 68.049202 40249.800781 69.069504 72837.460938 70.064796 139723.875 82.064796 140398.109375 83.072601 125490.492188 83.084999 7606.410156 84.080399 46781.96875 91.020798 2029.589966 93.069603 4671.22998 95.085197 28181.550781 96.080498 19470.589844 97.088203 15020.580078 98.0961 7575.919922 124.111801 41864.558594 125.771301 1352.76001 125.775497 2584.340088 126.127403 4310355.0 126.4814 3608.419922 127.130798 120465.90625 147.6651 13526.290039 147.672394 15772.830078 147.678696 14951.480469 147.685699 34160.109375 147.691406 12343.410156 147.696396 15695.339844 147.702896 15146.969727 147.708603 8322.950195 172.132904 1675.300049 377.184204 4875.069824 425.187897 1412.180054 END IONS BEGIN IONS TITLE=CCMSLIB00013935427 PEPMASS=254.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 INCHI=InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) INCHIAUX=JLKIGFTWXXRPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935427 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935427 SCANS=1646 43.017899 2370.909912 52.916801 4764.02002 52.917301 3316.97998 52.917999 2929.580078 52.918598 9761.070312 52.9193 5098.029785 52.9198 1198.530029 65.038597 2652.540039 74.986298 1248.660034 92.0495 143494.0 93.057198 244551.640625 94.065102 67867.96875 99.055199 260051.140625 107.052597 2287.77002 107.060303 59326.050781 108.044296 250162.4375 108.068001 10587.160156 110.059998 33888.730469 120.055496 6767.049805 121.076401 2111.340088 131.060593 5788.419922 132.067993 3955.870117 133.063705 1781.130005 146.071304 65300.878906 147.079102 334526.8125 148.086899 104028.429688 155.527695 1163.300049 156.011398 2303523.5 157.014404 13847.339844 160.086899 134493.578125 161.001297 17480.660156 163.086395 6018.370117 172.087296 7057.930176 174.021896 26070.589844 176.027695 13589.589844 188.081802 472017.25 189.085495 3193.060059 190.077805 1695.920044 190.097397 167467.546875 194.038193 109373.460938 195.995895 7473.109863 254.059296 1991170.0 255.062302 24719.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013935428 PEPMASS=254.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 INCHI=InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) INCHIAUX=JLKIGFTWXXRPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935428 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935428 SCANS=1647 92.049301 1300382.25 93.057098 455597.4375 94.065002 49118.710938 99.055099 492736.28125 107.060303 61550.488281 108.044296 1499573.375 110.059898 137015.984375 146.071304 82233.648438 147.079102 271344.4375 148.086899 53693.550781 156.011398 1883304.0 160.087006 352203.375 188.082001 91259.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013935429 PEPMASS=254.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 INCHI=InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) INCHIAUX=JLKIGFTWXXRPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935429 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935429 SCANS=1648 44.049198 19547.369141 52.917 8306.580078 52.9189 8081.319824 65.0382 241913.875 72.043999 20360.359375 80.049103 84475.359375 92.049103 2165463.75 93.0569 471552.28125 94.064796 27378.679688 99.054901 377322.09375 107.060097 73270.453125 108.044098 1915987.0 109.0476 10342.0 110.0597 418135.59375 119.060097 8161.560059 120.055397 38916.449219 121.075798 8417.339844 131.060104 14131.290039 132.067993 9639.320312 143.060196 10279.110352 146.071198 79213.429688 147.078995 134579.203125 148.086807 10145.450195 156.011307 287602.78125 160.086899 160800.59375 161.001495 10338.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013935430 PEPMASS=254.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 INCHI=InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) INCHIAUX=JLKIGFTWXXRPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935430 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935430 SCANS=1649 44.049198 43215.179688 65.0383 884567.9375 72.044098 25560.199219 80.049103 294393.8125 92.049103 1871828.875 93.056999 448152.90625 94.064796 19249.099609 99.055 195412.890625 107.060097 60971.851562 108.044098 1416984.375 110.0597 410811.0 120.055397 16145.919922 146.071106 73986.296875 147.078903 46031.300781 156.011307 18795.539062 160.0867 34045.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013935431 PEPMASS=254.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 INCHI=InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) INCHIAUX=JLKIGFTWXXRPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935431 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935431 SCANS=1650 44.049198 85622.851562 65.0383 2450035.5 66.046097 51166.109375 80.049103 903530.125 92.049103 1623365.0 93.056999 574124.4375 99.055 108971.0625 107.060097 42828.78125 108.044098 1246258.75 110.0597 311448.03125 146.071106 75412.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013935432 PEPMASS=254.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfamethoxazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 INCHI=InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) INCHIAUX=JLKIGFTWXXRPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935432 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935432 SCANS=1651 44.049198 71631.78125 53.0383 103645.976562 65.0383 2795408.0 66.046097 98426.460938 80.049103 1126655.25 92.049103 690616.4375 93.056999 404793.1875 108.044098 549527.125 110.059799 102097.226562 146.071106 40202.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935433 PEPMASS=254.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfamethoxazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 INCHI=InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) INCHIAUX=JLKIGFTWXXRPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935433 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935433 SCANS=1652 44.049198 43949.828125 53.0383 109910.132812 65.0383 1504622.75 66.046097 55333.660156 80.049103 603981.125 92.049103 1334232.5 93.056999 397315.21875 99.055 155584.109375 107.060097 44219.800781 108.044098 1122971.5 110.0597 349145.40625 120.055397 25230.310547 146.071106 58116.71875 147.078903 42037.328125 156.0112 36463.160156 160.0867 39675.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013935434 PEPMASS=277.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenbuterol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 INCHIAUX=STJMRWALKKWQGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935434 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935434 SCANS=1653 52.917 11110.870117 52.918098 12345.660156 52.9189 9488.030273 52.919601 7028.950195 57.069801 62652.46875 131.060394 19918.789062 132.068207 60748.171875 167.037094 49844.160156 168.045105 35570.378906 173.987503 6613.970215 185.986694 2924.090088 203.013702 7018194.0 204.016602 59011.429688 221.0242 13017.700195 259.076294 3193637.5 260.079407 45870.441406 277.087006 644124.875 278.089813 9754.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013935435 PEPMASS=277.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenbuterol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 INCHIAUX=STJMRWALKKWQGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935435 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935435 SCANS=1654 57.069698 397760.21875 131.060303 370416.5 132.0681 1211259.125 167.037003 631996.375 168.0448 677337.375 185.987106 101841.5625 203.013596 5526819.5 204.016693 49587.121094 259.076294 57849.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013935436 PEPMASS=277.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenbuterol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 INCHIAUX=STJMRWALKKWQGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935436 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935436 SCANS=1655 41.038399 32136.490234 52.917 7321.830078 52.918098 9481.610352 52.9193 8269.719727 57.069698 553854.25 57.072899 1311.52002 58.073101 1545.25 60.044201 5436.649902 104.0495 12307.290039 105.057899 600.669983 109.052399 839.359985 131.060303 720622.5625 131.691605 1614.089966 132.0681 2977279.5 132.446503 1382.900024 133.0737 26238.490234 140.026093 83264.109375 141.033707 6349.370117 151.018204 155002.203125 151.031998 989.309998 152.025604 6896.379883 153.021393 2726.419922 158.975998 3172.820068 160.979599 2839.620117 161.988007 1064.130005 167.022202 708.830017 167.037003 1014367.4375 168.0448 2456383.25 168.587601 912.73999 169.029694 4573.879883 169.048004 19659.759766 173.987198 9397.919922 176.002701 10424.969727 185.987106 158369.234375 189.981293 1575.890015 190.989594 10576.120117 203.013702 1091734.25 204.0168 8964.830078 221.024399 20957.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013935437 PEPMASS=277.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenbuterol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 INCHIAUX=STJMRWALKKWQGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935437 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935437 SCANS=1656 57.069698 507505.1875 104.049301 83828.460938 131.060303 593912.125 132.0681 2989153.25 133.075699 190119.984375 140.026093 384461.75 151.018204 302931.625 167.037003 868803.9375 168.0448 2666760.5 203.013702 69403.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013935438 PEPMASS=277.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenbuterol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 INCHIAUX=STJMRWALKKWQGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935438 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935438 SCANS=1657 41.038399 69371.0625 57.069698 372271.59375 104.049301 281103.71875 105.057098 152975.03125 106.065002 128001.289062 131.060303 547417.0 132.067993 2569230.75 133.075806 425893.875 140.026001 1044997.0625 141.033707 87198.773438 151.018204 333210.0625 152.026001 79674.648438 153.021301 60151.230469 167.037003 659207.5 168.044693 1397142.75 173.987198 60998.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013935439 PEPMASS=277.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clenbuterol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 INCHIAUX=STJMRWALKKWQGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935439 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935439 SCANS=1658 41.038399 76621.789062 57.069698 220995.875 80.049301 45584.621094 95.048897 90408.742188 104.049301 553171.0 105.057098 328277.5625 106.065002 305523.84375 113.015099 52642.609375 116.049301 51035.25 117.057098 85612.851562 131.060303 596293.1875 132.0681 1786675.375 133.075806 369624.8125 134.059906 91314.53125 140.026001 1443133.625 141.0336 63600.738281 151.018204 275625.28125 152.026001 57342.359375 153.021301 90789.617188 160.979294 44049.628906 167.037003 354916.5 168.0448 381492.0625 173.987106 63110.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013935440 PEPMASS=277.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Clenbuterol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 INCHI=InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 INCHIAUX=STJMRWALKKWQGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935440 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935440 SCANS=1659 57.069698 262572.28125 77.0383 93606.976562 89.0383 78028.859375 95.048897 133287.734375 104.049202 473232.75 105.057098 162809.46875 106.064903 152747.875 117.057098 53945.429688 131.060303 545146.125 132.067993 1976331.375 133.075699 180098.875 140.026001 672167.5625 151.018204 204439.015625 167.037003 542379.1875 168.044693 1331313.25 203.013702 163834.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013935441 PEPMASS=307.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxandrolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 INCHIAUX=QSLJIVKCVHQPLV-PEMPUTJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935441 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935441 SCANS=1660 95.085297 67083.679688 107.085297 35129.730469 109.100899 34355.308594 121.100998 118772.703125 135.116699 106818.46875 139.075195 52587.300781 149.132294 87346.476562 153.090805 61228.308594 175.147995 34711.300781 179.106598 30346.759766 193.122192 52502.160156 213.163803 45356.390625 227.179398 42056.550781 229.195099 170554.265625 243.2108 32336.550781 253.195206 118349.820312 271.205688 426099.0625 289.2164 817115.25 290.219696 29727.269531 307.188385 30267.769531 307.226898 115066.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935442 PEPMASS=307.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxandrolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 INCHIAUX=QSLJIVKCVHQPLV-PEMPUTJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935442 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935442 SCANS=1661 81.069702 119842.1875 85.064598 26156.789062 93.069702 161484.15625 95.085403 220005.671875 105.069801 56493.679688 107.085403 167223.9375 109.100998 123271.382812 119.085403 102025.867188 121.100998 319543.375 123.116699 52251.410156 131.085403 32639.800781 133.101105 113405.6875 135.116699 234747.234375 139.075302 65148.730469 145.101105 50416.460938 147.116699 76144.226562 149.132401 125334.859375 153.090897 51147.5 157.101105 48485.210938 159.116806 84089.0 161.132401 53137.730469 163.111694 24665.410156 171.116806 49820.339844 173.132507 74288.53125 175.148102 71209.0 179.106598 31717.400391 181.122192 24994.140625 185.132401 24707.529297 187.148102 36992.988281 189.163696 37616.960938 193.122299 36729.441406 197.132507 37376.671875 211.148102 23044.429688 213.163803 93702.929688 227.179504 55308.101562 229.195099 160129.859375 233.153595 23309.830078 243.2108 26747.710938 253.195206 77809.21875 271.205688 106909.3125 289.216309 76113.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013935443 PEPMASS=307.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxandrolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 INCHIAUX=QSLJIVKCVHQPLV-PEMPUTJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935443 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935443 SCANS=1662 43.017601 29677.779297 55.054001 31866.609375 67.053902 55259.640625 69.069603 35477.269531 71.048798 25650.589844 79.053902 83152.671875 81.069603 203082.765625 85.064499 21187.419922 91.054001 46429.621094 93.069603 403391.0625 95.085197 312264.28125 97.064499 30037.650391 105.069603 150121.328125 107.085197 314931.75 109.064499 22695.210938 109.100899 133315.40625 111.0802 19320.669922 119.085297 197433.90625 121.100899 321784.625 123.0802 22993.689453 123.1166 33973.269531 131.085403 65707.140625 133.100906 166347.625 135.116592 160561.40625 139.075195 24910.429688 143.085297 32275.130859 145.100998 87306.710938 147.116592 91216.179688 149.132294 58721.21875 157.100998 64075.171875 159.116699 102359.671875 161.132294 43357.128906 171.116699 62577.570312 173.132401 88500.53125 175.147995 31595.599609 185.132401 26140.529297 187.148102 42619.890625 189.163605 30424.699219 197.132401 24473.580078 213.163803 46501.050781 227.179504 23152.439453 229.195206 46143.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935444 PEPMASS=307.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxandrolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 INCHIAUX=QSLJIVKCVHQPLV-PEMPUTJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935444 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935444 SCANS=1663 43.017601 51070.46875 55.053902 68255.367188 67.053902 116962.21875 69.069504 43613.539062 71.048798 27493.220703 79.053902 170458.25 81.069504 237564.03125 91.053902 155512.28125 93.069603 516335.28125 95.048798 42377.558594 95.085197 303550.28125 97.064499 31382.689453 105.069603 259347.03125 107.085197 301376.59375 109.064499 30931.839844 109.100899 85880.007812 117.069603 40414.179688 119.085297 212444.203125 121.100899 182770.34375 123.0802 19758.890625 129.069702 23713.279297 131.085403 92875.0625 133.100998 124309.679688 135.116699 59716.390625 143.085297 46986.609375 145.100998 86654.890625 147.116699 52572.441406 157.101105 46509.140625 159.116699 63909.890625 171.116806 35539.410156 173.132507 41391.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013935445 PEPMASS=307.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxandrolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 INCHIAUX=QSLJIVKCVHQPLV-PEMPUTJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935445 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935445 SCANS=1664 41.038399 25401.839844 43.017601 62576.351562 52.917702 19555.919922 55.053902 103578.390625 67.053902 166948.953125 69.069603 33334.589844 71.048798 22790.730469 77.0383 27188.060547 79.053902 242630.765625 81.069504 215344.96875 91.053902 318926.875 93.069504 446787.5 95.048798 111349.039062 95.085197 221175.0625 97.064499 25317.119141 105.044403 18736.300781 105.069603 310722.09375 107.085197 186777.859375 109.064499 36055.398438 109.100899 38458.988281 117.069603 62041.660156 119.085297 161426.15625 121.100899 70759.226562 128.061798 20178.970703 129.069595 38942.980469 131.085297 79118.796875 133.100906 61411.621094 142.077393 27555.820312 143.085297 39687.21875 145.100906 51683.859375 147.116592 18299.480469 157.100998 23963.880859 159.116592 23631.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935446 PEPMASS=307.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxandrolone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 INCHIAUX=QSLJIVKCVHQPLV-PEMPUTJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935446 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935446 SCANS=1665 41.0383 36831.410156 43.017601 75571.289062 55.053902 123234.0 65.0383 31836.169922 67.053902 185703.734375 69.069504 21861.359375 77.0383 54313.378906 79.053902 279131.0625 81.069504 163855.015625 91.053902 463144.9375 93.069504 290440.59375 95.048798 227968.796875 95.085197 126225.820312 103.053902 34954.339844 105.044403 42846.550781 105.069603 280215.71875 107.085197 81899.570312 109.064499 30415.820312 115.054001 28995.630859 117.069603 60501.691406 119.085197 93436.039062 121.100899 19394.619141 128.061798 35838.5 129.069595 48571.609375 131.085297 48089.238281 133.1008 23033.210938 141.069702 24303.269531 142.077393 29746.970703 143.085297 29259.839844 145.100906 21125.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013935447 PEPMASS=307.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxandrolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 INCHIAUX=QSLJIVKCVHQPLV-PEMPUTJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935447 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935447 SCANS=1666 55.053902 70382.789062 65.0383 37906.261719 67.053902 109697.539062 69.069603 23066.039062 77.0383 65030.128906 79.053902 174358.0625 81.069504 145940.03125 91.053902 271079.53125 93.069504 291915.5625 95.048798 151012.84375 95.085197 175025.640625 103.053902 22223.480469 105.044403 27525.519531 105.069603 192810.8125 107.085197 164401.015625 109.064499 21766.560547 109.100899 48587.179688 115.054001 28078.0 117.069603 36881.859375 119.085297 121326.34375 121.100899 115837.273438 128.061798 26982.859375 129.069595 28604.810547 131.085297 49123.160156 133.100906 71230.796875 135.116592 44837.898438 143.085297 25619.039062 145.100998 45811.5 147.116592 33721.25 147.673401 24984.740234 147.682602 35202.320312 147.692001 37115.871094 147.702606 25684.089844 157.100998 27309.029297 159.116592 38611.730469 171.116699 20786.859375 173.132294 28269.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013935448 PEPMASS=313.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone acetate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C INCHI=InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1 INCHIAUX=CMRJPMODSSEAPL-FYQPLNBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935448 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935448 SCANS=1667 235.147797 14242.519531 253.1586 1344030.625 254.162201 36225.191406 271.169098 83740.84375 313.179688 4822310.0 314.183014 192659.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013935449 PEPMASS=313.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone acetate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C INCHI=InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1 INCHIAUX=CMRJPMODSSEAPL-FYQPLNBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935449 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935449 SCANS=1668 83.048897 40689.53125 107.085297 41053.660156 121.064598 51351.0 133.064606 51672.640625 143.085403 58347.679688 145.101105 78942.976562 157.064697 39770.390625 159.080307 79930.15625 171.116699 36833.160156 183.116806 49790.25 195.116806 51753.019531 197.095993 81521.640625 199.111694 108124.773438 211.111801 74735.726562 211.148193 46031.96875 225.127304 81263.78125 235.148193 75091.4375 253.158798 3103597.5 254.162094 106535.671875 271.169403 129308.257812 313.180115 510537.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935450 PEPMASS=313.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone acetate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C INCHI=InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1 INCHIAUX=CMRJPMODSSEAPL-FYQPLNBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935450 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935450 SCANS=1669 43.0177 61485.820312 67.0541 39578.339844 79.0541 64640.058594 81.069702 79755.3125 83.049004 87200.039062 91.0541 82211.078125 93.069702 89424.0625 95.085297 45441.410156 105.069801 170998.734375 107.049004 181139.71875 107.085403 124898.101562 109.064697 38105.351562 117.069801 48322.359375 119.085403 49379.820312 121.064697 81317.578125 129.069794 47448.210938 131.085495 103586.09375 133.064697 189008.6875 133.101105 73354.117188 135.080399 44645.429688 141.069794 48347.171875 143.085403 136121.59375 145.064697 54491.21875 145.101105 177516.78125 147.080307 58682.28125 155.085403 72207.53125 157.064804 90653.703125 157.101105 47984.308594 159.080399 234975.265625 161.095993 72690.929688 167.085495 43924.601562 169.101105 77842.890625 171.080399 46917.070312 171.116699 47153.679688 173.0961 74474.007812 179.085495 66226.421875 181.101105 44065.339844 183.080399 44892.460938 183.116806 95815.117188 185.095993 65345.589844 193.101105 68297.953125 195.116806 114479.882812 197.095993 125209.507812 198.103806 68281.421875 199.111694 209517.09375 207.116806 65682.148438 209.132401 37457.75 211.111694 91128.1875 211.148193 59201.761719 212.119293 36450.871094 214.135193 31761.519531 220.124603 42157.601562 225.127304 108184.5 235.148193 85218.617188 238.1353 96533.757812 253.158798 1366109.5 254.162292 47265.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013935451 PEPMASS=313.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone acetate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C INCHI=InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1 INCHIAUX=CMRJPMODSSEAPL-FYQPLNBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935451 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935451 SCANS=1670 43.0177 132895.40625 55.0177 20506.849609 55.0541 37594.179688 67.0541 63409.769531 79.0541 142347.765625 81.069702 97432.210938 83.049004 113188.34375 91.0541 222377.3125 93.069801 102182.03125 95.049004 52748.089844 95.085403 34303.488281 103.0541 27163.839844 105.069801 306720.5 107.049103 300172.28125 107.085403 93573.992188 109.064697 54110.171875 115.054199 35115.339844 117.069801 115029.84375 119.085503 64846.710938 121.064697 54357.878906 128.061996 85807.648438 129.069794 118124.640625 130.077606 32117.289062 131.049103 32038.460938 131.085495 165274.40625 133.064804 207125.984375 133.101196 43085.511719 135.080399 53585.980469 141.069901 123907.296875 142.077606 52646.320312 143.085495 158570.890625 144.057007 47860.988281 145.064804 83974.09375 145.101196 133451.515625 146.072403 18505.900391 147.080399 55944.300781 148.088196 33285.570312 153.069901 40704.121094 154.077698 32984.21875 155.085495 146621.453125 156.093094 20852.330078 157.064804 110619.453125 157.101196 50200.179688 159.080399 209523.6875 161.0961 45995.359375 165.069901 84694.59375 166.077606 41567.511719 167.085495 101377.703125 168.093307 45410.359375 169.101105 93605.570312 171.080399 43943.101562 171.116699 25827.710938 173.0961 62881.96875 178.077698 66791.226562 179.085495 112341.492188 180.093201 51551.199219 181.101196 88829.539062 182.108795 24264.679688 183.080399 57892.488281 183.116898 70822.039062 184.088104 27635.810547 185.095993 50749.980469 191.085602 27229.640625 192.093307 52242.710938 193.101196 69796.539062 194.108704 22775.619141 195.080597 21847.039062 195.116898 80959.09375 196.088196 24819.080078 197.0961 96152.921875 198.103806 55976.328125 199.111694 151090.234375 200.119095 24496.570312 205.101196 48754.878906 207.116806 56628.46875 209.0961 27602.470703 209.132507 25218.060547 210.103897 31273.169922 211.111801 45592.21875 211.148193 23686.269531 212.119507 25048.480469 214.135193 25577.099609 220.124695 32236.070312 223.111801 29461.019531 225.127396 43393.179688 235.1483 33408.328125 237.127502 29581.410156 238.1353 67119.976562 253.158905 192153.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935452 PEPMASS=313.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone acetate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C INCHI=InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1 INCHIAUX=CMRJPMODSSEAPL-FYQPLNBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935452 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935452 SCANS=1671 43.0177 185190.203125 55.0177 31917.039062 55.054001 51634.949219 67.054001 60097.050781 77.038399 35016.03125 79.054001 194964.4375 81.069702 75690.15625 83.048897 104831.976562 91.054001 352968.375 93.069702 67679.210938 95.048897 124904.851562 103.0541 52448.980469 105.069702 334903.96875 107.049004 286910.625 107.085403 35839.269531 109.064697 39680.171875 115.0541 101421.023438 116.061897 35791.570312 117.069702 140661.921875 119.085403 45769.46875 121.064697 26597.029297 128.061996 179970.59375 129.069702 176320.375 130.077499 46425.609375 131.049103 45126.410156 131.085403 128416.84375 133.064697 130211.28125 135.080307 32200.75 141.069794 198674.59375 142.077499 80570.140625 143.085403 107388.679688 144.0569 75040.320312 145.064697 89476.617188 145.101105 54772.109375 147.080307 35521.390625 152.061996 37006.941406 153.069794 97221.9375 154.077606 66942.34375 155.085403 166613.078125 157.064804 97700.796875 157.101105 30548.009766 159.080399 109656.429688 165.069794 174855.515625 166.077499 82505.898438 167.085495 146565.953125 168.093094 48375.410156 169.101105 68798.898438 171.080399 30357.890625 173.0961 26137.380859 178.077698 117129.851562 179.085495 140578.6875 180.093094 49902.128906 181.064697 28333.830078 181.101105 96563.320312 182.072495 25365.279297 183.080399 52817.050781 183.116898 33391.039062 185.095993 31894.220703 191.085495 52435.808594 192.093307 63112.300781 193.101105 50998.921875 195.080505 35206.839844 195.116806 39301.050781 197.0961 55385.898438 199.111801 86381.84375 205.101196 51828.53125 207.116898 26943.330078 209.0961 29632.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935453 PEPMASS=313.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone acetate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C INCHI=InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1 INCHIAUX=CMRJPMODSSEAPL-FYQPLNBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935453 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935453 SCANS=1672 43.0177 221349.734375 55.0177 36962.921875 55.054001 52559.089844 65.038399 37366.199219 67.054001 50886.519531 77.038399 63769.328125 79.054001 214388.90625 81.069702 45834.160156 83.048897 82705.742188 91.054001 421931.875 93.069702 35017.761719 95.048897 206180.265625 103.0541 74862.390625 105.044601 34464.640625 105.069702 269975.21875 107.049004 222478.90625 109.064697 23035.380859 115.0541 212943.21875 116.061897 62231.320312 117.069702 120402.5 119.085403 25246.230469 128.061905 278423.8125 129.069702 194082.828125 130.077499 36986.410156 131.048996 54659.570312 131.085403 67791.40625 132.056793 23342.400391 133.064697 64324.21875 141.069794 243300.703125 142.077499 74929.21875 143.085403 60639.578125 144.0569 75287.3125 145.064697 91869.460938 152.061996 82332.296875 153.069794 159618.71875 154.077499 76541.640625 155.060501 22273.0 155.085403 135336.546875 157.064804 76267.929688 159.080307 43008.859375 165.069794 274923.5625 166.077499 102014.867188 167.085403 153236.375 168.093002 29868.830078 169.064697 23874.539062 169.100998 36282.5 178.077698 161161.265625 179.085403 134975.546875 180.093002 32495.910156 181.064697 41146.339844 181.101196 66859.742188 182.072495 23314.880859 183.080307 34828.0 190.077606 27619.669922 191.085495 71221.703125 192.093201 41620.398438 193.101105 30887.019531 195.080505 28812.919922 197.095993 23470.099609 199.111694 40453.980469 205.101196 30765.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013935454 PEPMASS=313.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trenbolone acetate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C INCHI=InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1 INCHIAUX=CMRJPMODSSEAPL-FYQPLNBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935454 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935454 SCANS=1673 65.038498 36007.171875 67.0541 38850.121094 77.038498 72825.53125 79.0541 134177.203125 81.069702 52317.910156 83.049004 74319.460938 91.0541 281176.65625 93.069801 51768.710938 95.049004 144982.3125 103.0541 51301.011719 105.069801 209021.359375 107.049103 197357.96875 107.085403 51157.679688 115.054199 208753.359375 116.061897 34589.730469 117.069801 86059.1875 119.085503 34754.429688 128.061996 221578.765625 129.069794 124300.21875 131.049103 36617.511719 131.085495 85493.9375 133.064804 110704.492188 141.069794 172905.84375 142.077606 44186.710938 143.085495 86732.289062 144.0569 44550.03125 145.064804 84546.828125 145.101196 74113.8125 152.061996 103285.648438 153.069794 107680.609375 154.077606 42633.019531 155.085495 103831.757812 157.064804 78180.226562 159.080399 116548.609375 165.069901 231313.140625 166.077499 58955.648438 167.085495 92908.539062 169.101105 53143.988281 173.0961 34995.570312 178.077698 126973.773438 179.085495 102544.84375 181.101196 56929.71875 183.080399 40587.441406 183.116806 43931.851562 185.0961 33845.480469 191.085495 43706.808594 192.093307 37637.730469 193.101196 48362.601562 195.116898 54593.808594 197.0961 67430.820312 198.103699 34129.5 199.111694 108918.046875 205.101303 33763.761719 207.116806 36616.109375 211.111801 38462.671875 225.127396 42036.179688 235.148193 35295.449219 238.1353 52226.128906 253.158798 485635.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935455 PEPMASS=411.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone hexahydrobenzylcarbonate; Trenbolone cyclohexylmethylcarbonate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)OCC3CCCCC3)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1 INCHIAUX=GQJSFWYQKNQCIK-APFRJGHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935455 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935455 SCANS=1674 52.916901 15668.860352 52.9184 14856.110352 52.919498 13014.929688 97.101196 4141.25 253.158707 280404.25 254.161896 7302.689941 271.169189 21196.429688 315.159912 11357.980469 411.252686 1934350.625 411.309509 9677.44043 412.256195 181278.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013935456 PEPMASS=411.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone hexahydrobenzylcarbonate; Trenbolone cyclohexylmethylcarbonate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)OCC3CCCCC3)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1 INCHIAUX=GQJSFWYQKNQCIK-APFRJGHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935456 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935456 SCANS=1675 55.054001 37221.230469 97.100998 52950.21875 121.064598 15582.080078 143.085403 26714.189453 145.101105 23430.099609 159.080307 16145.0 183.116699 19269.189453 185.095993 14278.280273 195.116806 13320.860352 197.095993 32343.490234 199.111694 35247.941406 211.111694 40902.671875 211.148102 23151.439453 225.127304 32162.240234 225.163605 21887.539062 235.148102 32629.699219 253.158707 2025550.125 254.162094 129156.34375 271.169312 88072.921875 315.159302 43131.238281 411.252991 409990.15625 412.256409 41253.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013935457 PEPMASS=411.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone hexahydrobenzylcarbonate; Trenbolone cyclohexylmethylcarbonate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)OCC3CCCCC3)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1 INCHIAUX=GQJSFWYQKNQCIK-APFRJGHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935457 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935457 SCANS=1676 55.054001 127534.351562 67.054001 17663.609375 69.069603 24570.779297 79.053902 16662.359375 81.069603 29580.849609 83.048897 24128.570312 91.054001 20285.0 93.069603 33401.691406 95.085197 20560.869141 97.100899 37939.320312 105.069603 47395.308594 107.048897 45632.480469 107.085197 50743.871094 119.085297 17839.839844 121.064598 45325.988281 131.085297 32917.828125 133.064606 65437.328125 133.100998 37623.449219 143.085297 81127.453125 145.064606 17816.199219 145.100998 98241.828125 147.0802 27595.0 155.085403 25209.570312 157.064697 40526.0 157.100998 19846.529297 159.080307 91378.71875 159.116699 17274.679688 161.095901 35180.140625 169.100998 40662.558594 171.080307 23021.730469 171.116592 30432.019531 173.095993 33541.890625 179.085403 22367.800781 183.080307 19775.980469 183.116699 65545.507812 185.095901 36094.148438 193.100998 29198.289062 195.116699 54010.640625 197.095993 78696.921875 197.132202 17021.039062 198.103394 27348.919922 199.111603 67827.539062 207.116699 34528.109375 209.132401 22170.369141 211.111694 77315.367188 211.148193 60232.851562 212.118607 17460.869141 220.124603 21093.400391 225.127304 85972.34375 225.163895 23204.140625 235.148193 61707.128906 238.1353 36553.640625 253.158798 1857111.625 254.162201 123436.773438 271.169495 83498.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013935458 PEPMASS=411.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone hexahydrobenzylcarbonate; Trenbolone cyclohexylmethylcarbonate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)OCC3CCCCC3)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1 INCHIAUX=GQJSFWYQKNQCIK-APFRJGHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935458 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935458 SCANS=1677 55.0541 192336.9375 67.054001 37446.339844 69.069702 27462.099609 79.0541 58657.070312 81.069702 65369.808594 83.049004 40628.179688 91.0541 84852.25 93.069702 69826.632812 95.085403 28977.419922 105.069702 148357.125 107.049004 140831.375 107.085403 88764.257812 109.064697 30629.470703 117.069801 45778.5 119.085403 41297.160156 121.064697 50989.609375 128.061996 26773.240234 129.069794 46096.019531 131.085495 88840.429688 133.064697 142837.03125 133.101105 49690.058594 135.080307 28324.050781 141.069794 47340.789062 143.085495 122976.351562 145.064697 45653.449219 145.101105 133667.828125 147.080399 42701.648438 155.085495 72248.757812 157.064804 63337.808594 157.101105 38909.828125 159.080399 168316.15625 161.0961 47548.25 165.069901 24006.640625 167.085495 38665.828125 169.101105 75387.09375 171.080505 35607.46875 171.116699 25894.669922 173.0961 57363.480469 179.085495 49443.78125 181.101105 37032.679688 183.080399 35222.089844 183.116806 78289.75 185.095993 43484.011719 193.101105 49266.0 195.116806 75586.882812 197.0961 82138.929688 198.103699 42791.160156 199.111603 62571.21875 207.116806 47785.761719 209.132599 24023.580078 211.111694 55053.140625 211.148193 47289.050781 212.119202 26241.800781 220.124695 28807.390625 225.127396 66781.8125 235.148193 47611.398438 238.1353 63515.019531 253.158905 624791.125 254.162399 40224.480469 271.169403 28553.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013935459 PEPMASS=411.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone hexahydrobenzylcarbonate; Trenbolone cyclohexylmethylcarbonate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)OCC3CCCCC3)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1 INCHIAUX=GQJSFWYQKNQCIK-APFRJGHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935459 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935459 SCANS=1678 52.9189 20046.810547 55.0541 210247.6875 67.054001 48497.289062 69.069702 22203.970703 79.054001 104061.640625 81.069702 64336.351562 83.049004 47127.289062 91.0541 176720.6875 93.069702 66829.046875 95.049004 47893.179688 95.085403 20053.189453 103.0541 22167.519531 105.069702 224948.1875 107.049004 191748.359375 107.085403 62421.980469 109.064697 34861.03125 115.054199 31246.669922 117.069702 84616.929688 119.085403 45004.050781 121.064697 33245.878906 128.061996 78316.15625 129.069702 88333.34375 130.077499 26511.810547 131.049103 21821.160156 131.085403 112556.210938 133.064697 136847.09375 133.101105 26723.820312 135.080307 31670.109375 141.069794 94935.359375 142.077499 41940.578125 143.085403 110416.953125 144.0569 36060.691406 145.064606 60573.398438 145.101105 96242.617188 147.080307 36687.960938 148.088104 19439.650391 153.069794 33211.691406 154.077499 31888.859375 155.085403 113066.09375 157.064804 67173.578125 157.101105 33046.589844 159.080399 134976.984375 161.095993 29023.509766 165.069901 62255.238281 166.077393 26373.130859 167.085403 72765.21875 168.093094 37640.839844 169.100998 72977.617188 171.080399 25128.130859 173.0961 43177.488281 178.077698 47196.921875 179.085403 78207.09375 180.093002 36618.558594 181.101105 58546.019531 182.108704 18453.599609 183.080399 37393.609375 183.116806 48596.640625 185.095993 27923.720703 191.085495 21294.269531 192.093201 40575.179688 193.100998 45787.71875 195.116806 51487.230469 197.095993 59049.46875 198.103699 31495.269531 199.111603 39138.121094 205.101196 35793.308594 207.116699 37164.238281 209.0961 19785.939453 210.103806 20032.640625 211.111694 23867.410156 220.124496 19178.419922 223.111694 19373.669922 225.127396 25848.060547 235.1483 20161.429688 237.127502 19064.289062 238.135193 41962.828125 253.158798 110814.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013935460 PEPMASS=411.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone hexahydrobenzylcarbonate; Trenbolone cyclohexylmethylcarbonate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)OCC3CCCCC3)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1 INCHIAUX=GQJSFWYQKNQCIK-APFRJGHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935460 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935460 SCANS=1679 52.918701 17625.910156 55.0177 18362.779297 55.054001 211126.546875 67.054001 43678.660156 77.038399 22743.519531 79.054001 131028.289062 81.069702 50244.480469 83.048897 41908.769531 91.054001 247878.4375 93.069702 47412.421875 95.048897 91015.851562 103.0541 37145.511719 105.069702 236427.640625 107.049004 179441.046875 107.085403 25525.490234 109.064697 25051.140625 115.0541 76249.882812 116.061897 25446.740234 117.069702 95727.398438 119.085403 32927.148438 128.061996 136829.953125 129.069702 115530.171875 130.077499 31970.539062 131.049103 29153.630859 131.085403 90087.726562 133.064697 88213.773438 135.080307 19051.960938 141.069794 133894.375 142.077499 58213.609375 143.085403 72861.546875 144.0569 51990.0 145.064697 62928.289062 145.101196 45922.171875 147.080307 22543.679688 152.061996 25286.279297 153.069901 68694.773438 154.077606 49295.75 155.085495 113096.9375 157.064804 52648.46875 157.101196 17409.119141 159.080399 74096.328125 165.069901 110626.140625 166.077393 45213.46875 167.085495 93453.679688 168.093094 35086.96875 169.101105 50174.011719 173.096207 18805.160156 178.077805 75161.90625 179.085495 92122.710938 180.093094 31918.199219 181.064804 19728.199219 181.101196 58859.511719 183.080399 32358.580078 183.116898 22536.470703 191.085602 37579.148438 192.093307 42032.671875 193.101105 33426.160156 195.080704 21806.089844 195.116898 27086.240234 197.096207 34663.800781 199.111893 24762.660156 205.101395 35353.25 207.117004 19234.060547 209.096207 19575.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013935461 PEPMASS=411.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trenbolone hexahydrobenzylcarbonate; Trenbolone cyclohexylmethylcarbonate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)OCC3CCCCC3)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C26H34O4/c1-26-14-13-21-20-10-8-19(27)15-18(20)7-9-22(21)23(26)11-12-24(26)30-25(28)29-16-17-5-3-2-4-6-17/h13-15,17,22-24H,2-12,16H2,1H3/t22-,23+,24+,26+/m1/s1 INCHIAUX=GQJSFWYQKNQCIK-APFRJGHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935461 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935461 SCANS=1680 55.0541 119408.101562 67.054001 28977.599609 77.038498 31570.990234 79.0541 82952.15625 81.069702 40338.070312 83.049004 32088.630859 91.0541 161343.265625 93.069702 41592.46875 95.049004 60312.109375 103.0541 27797.449219 105.069801 158342.046875 107.049004 128583.71875 107.085403 44160.480469 115.054199 76362.28125 117.069801 60966.109375 119.085403 29525.289062 121.064697 32195.910156 128.061996 105419.523438 129.069794 78774.726562 131.085495 69766.90625 133.064697 93304.796875 133.101105 24959.730469 141.069794 99560.5 142.077499 31925.669922 143.085495 85396.179688 144.0569 31574.599609 145.064697 52213.460938 145.101196 79020.382812 147.080399 28793.490234 147.684692 27024.150391 147.690002 23639.759766 152.062103 28783.279297 153.069901 55872.148438 154.077606 31037.390625 155.085403 81883.851562 157.064804 52740.960938 157.101196 23850.300781 159.080399 103970.953125 161.0961 27658.439453 165.069901 97870.09375 166.077301 32900.488281 167.085495 69314.0625 169.101105 53851.5 171.080399 24154.150391 173.096207 33139.328125 178.077805 62852.058594 179.085403 74072.242188 180.093002 23794.359375 181.101196 44208.449219 183.080399 31076.179688 183.116898 52270.589844 185.0961 30986.820312 191.085495 31093.800781 192.093201 30621.949219 193.101105 42045.109375 195.116898 51887.820312 197.0961 70905.03125 198.103607 29090.980469 199.111694 52670.089844 205.101196 29029.650391 207.116806 34997.578125 211.111801 51768.75 211.1483 37193.769531 225.127502 62051.648438 235.148407 46474.269531 238.135406 48413.019531 253.158905 1267208.375 254.162292 82698.351562 271.169495 65258.550781 411.253387 34055.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013935462 PEPMASS=453.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone undecylenate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 INCHIAUX=AHMMSNQYOPMLSX-CNQKSJKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935462 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935462 SCANS=1681 52.917198 15336.69043 52.919102 16080.110352 67.054001 78747.492188 81.069702 55809.058594 83.085297 19487.460938 85.064598 23253.470703 93.069702 29946.880859 95.085403 11701.019531 99.0802 11337.349609 107.085403 28282.980469 109.101097 13114.969727 121.064697 170872.90625 121.101097 22551.599609 133.064697 11620.740234 135.080399 11909.339844 135.116699 693628.0625 136.119995 24939.199219 147.080307 111031.351562 147.116699 27310.640625 149.132401 303247.28125 150.135895 11803.169922 159.080307 20617.779297 161.0961 11360.790039 161.132401 30204.509766 167.143005 101528.703125 173.095993 128436.632812 185.153595 10302.900391 187.111694 28518.400391 269.190094 433386.625 270.19339 31420.529297 287.200714 82699.820312 453.337189 71196.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013935463 PEPMASS=453.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone undecylenate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 INCHIAUX=AHMMSNQYOPMLSX-CNQKSJKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935463 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935463 SCANS=1682 41.0383 32531.529297 45.033298 21326.119141 52.918301 19427.789062 53.0383 11596.30957 55.053902 161522.890625 57.069599 25498.800781 65.0383 15991.69043 67.053902 222096.6875 69.069504 40367.398438 77.0382 31952.169922 79.053902 198206.546875 81.069504 173459.21875 83.085197 11811.830078 91.053902 192376.46875 93.069504 185056.546875 95.048798 140598.21875 95.085197 30471.269531 103.053902 14905.219727 105.044403 25705.089844 105.069504 71102.15625 107.085197 67559.851562 115.053902 13387.540039 117.069603 13739.480469 119.085197 30114.080078 121.064499 286760.40625 135.116592 21878.130859 147.080093 16628.519531 158.072403 19024.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013935464 PEPMASS=453.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone undecylenate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 INCHIAUX=AHMMSNQYOPMLSX-CNQKSJKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935464 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935464 SCANS=1683 41.038502 22068.269531 43.054001 16813.230469 45.5457 10075.040039 49.058601 8800.959961 55.053902 112738.609375 57.033298 14207.379883 57.0695 49928.539062 65.038101 18714.720703 67.053802 1556296.625 67.060303 39854.679688 68.057198 31045.539062 69.069504 219533.953125 71.048698 44547.78125 71.085098 26606.060547 77.0382 12795.259766 79.053802 302142.875 81.069504 1369064.125 82.0728 25011.460938 83.085098 448411.46875 84.088203 10888.330078 85.0644 363089.53125 85.1007 14144.0 89.059402 26627.419922 89.142899 9098.280273 90.062897 10716.69043 91.054001 53546.148438 93.069504 915561.5 94.0728 20505.210938 95.048798 11778.839844 95.079201 20789.019531 95.085098 277240.28125 97.064301 85098.226562 97.1007 65115.488281 99.080101 185941.09375 101.0886 10133.620117 105.069397 79151.867188 107.085098 958935.6875 108.088402 30097.369141 109.0933 12884.980469 109.1007 212934.359375 111.080002 60263.238281 111.116501 12101.30957 119.085197 44963.828125 121.0644 3376973.0 121.1007 429679.9375 122.067802 95002.757812 122.104301 11498.030273 123.079399 10260.990234 123.116402 85649.367188 125.0961 14867.360352 133.064499 115678.710938 133.100906 71609.65625 135.080002 277378.875 135.116501 5487643.0 136.119797 224236.71875 137.132401 17618.439453 145.064407 38504.378906 145.100998 16358.769531 147.080093 828275.8125 147.116501 567899.5 148.083298 32664.919922 148.120407 15057.519531 149.132095 1982103.75 150.135498 98356.023438 155.070099 9977.379883 159.080093 212394.96875 160.082703 13997.179688 160.548096 10101.089844 161.095795 129707.039062 161.132095 354344.625 162.1353 18844.509766 162.973694 9029.19043 167.1427 213075.828125 168.146103 12221.169922 171.079895 37869.328125 173.095795 1051793.875 174.099197 51250.640625 175.111496 30033.419922 179.142593 72463.382812 187.111496 243304.109375 188.114502 15667.719727 199.111694 26961.900391 201.128204 10614.169922 213.126999 61473.460938 227.141495 15778.509766 267.173798 14029.290039 269.190002 366918.5625 270.193695 35923.589844 287.200287 76258.898438 348.247101 9169.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013935465 PEPMASS=453.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone undecylenate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 INCHIAUX=AHMMSNQYOPMLSX-CNQKSJKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935465 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935465 SCANS=1684 41.038399 59036.570312 43.017601 17252.580078 43.054001 16079.330078 45.033298 16135.709961 52.703999 11707.400391 52.916401 15413.660156 52.918999 26301.800781 53.038502 10560.589844 55.017502 11009.160156 55.053902 419324.46875 57.033298 20030.050781 57.0695 74789.460938 65.038399 37699.070312 67.053902 1897729.125 68.057198 37173.359375 69.069504 386786.0 71.048698 58632.578125 71.085197 27134.789062 77.0383 32150.789062 79.053902 746879.25 80.057297 13120.700195 81.069504 1757536.375 82.0728 48728.679688 83.085197 512543.875 84.088402 10758.910156 85.0644 333505.59375 87.647797 9274.94043 89.059601 22610.740234 91.053902 193079.515625 93.069504 1412329.625 94.0728 36712.0 95.048798 59986.210938 95.085197 371645.6875 97.064499 93113.382812 97.1008 83529.671875 99.0802 110183.921875 105.069603 208314.296875 107.085197 1366093.875 108.0886 41966.761719 109.064499 25615.939453 109.100899 178830.53125 111.080002 60692.308594 117.07 14950.980469 119.085297 144253.71875 121.064499 4116166.5 121.100899 345280.6875 122.067902 116892.039062 123.116402 49126.410156 131.085602 15865.429688 133.064606 85526.15625 133.100906 116561.578125 135.0802 278980.40625 135.116592 3505362.75 136.119904 137657.703125 137.132401 11730.830078 145.064407 55947.300781 145.100998 58002.378906 147.0802 706755.1875 147.116592 490855.21875 148.083405 15028.469727 148.119095 18649.070312 149.132294 780427.8125 150.135498 32292.419922 155.070404 9567.769531 155.084305 13819.589844 158.072601 38141.289062 159.080399 192859.640625 159.116806 13762.860352 161.095901 120495.742188 161.132401 197645.125 162.136795 17148.070312 167.143295 29050.900391 171.080399 47096.628906 173.0961 765217.375 174.099701 36372.390625 175.111801 20430.300781 179.143204 39865.210938 185.096207 17824.289062 187.111893 118268.71875 199.112396 40178.300781 201.128098 10096.320312 205.123795 9488.790039 213.127304 45905.199219 217.447495 10605.379883 269.190704 18052.060547 277.818787 11684.30957 297.252289 10906.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013935466 PEPMASS=453.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone undecylenate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 INCHIAUX=AHMMSNQYOPMLSX-CNQKSJKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935466 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935466 SCANS=1685 41.0383 115941.3125 42.540001 8416.230469 43.017601 32707.240234 43.053902 27539.460938 45.033401 18470.570312 46.6931 9104.160156 49.231998 8614.759766 51.0229 18073.169922 52.917099 15469.150391 52.919498 14314.389648 53.0383 34069.429688 55.017601 20331.660156 55.053902 745824.3125 56.0574 12017.5 57.033298 21177.310547 57.069599 88100.1875 65.0382 44941.660156 67.053902 1973854.75 67.060402 54888.589844 68.057198 37550.089844 69.069504 496818.15625 71.048798 37578.511719 71.085197 19769.789062 73.185402 9329.269531 77.0383 79444.257812 79.053902 1161219.625 80.057198 24383.380859 81.069504 1913872.625 82.072899 43873.230469 83.048798 13500.459961 83.085197 392313.34375 84.0886 10176.169922 85.064499 212511.25 87.822701 8752.540039 89.059502 12714.320312 89.169701 9951.230469 91.053902 488752.25 93.069504 1793335.875 94.0728 37701.75 95.048798 219390.953125 95.085197 402099.1875 97.064499 87217.132812 97.100899 50332.640625 99.0802 68951.929688 103.054199 18084.070312 105.044502 50143.96875 105.069603 378029.59375 106.045502 9688.160156 107.085297 1368896.5 108.088501 34928.929688 109.064499 41441.078125 109.100998 119231.40625 111.080002 35339.179688 115.054298 22664.650391 117.069504 40755.949219 117.957199 11653.610352 119.085297 212758.25 121.064598 3861035.5 121.100998 220793.9375 122.067902 108086.453125 123.080299 15417.030273 123.116798 20127.990234 129.069397 10612.530273 131.049896 8465.259766 131.085403 29467.359375 132.0569 30601.199219 133.064697 49284.460938 133.100998 113449.09375 135.0802 207404.03125 135.116699 1757827.75 136.119904 61308.0 145.064804 93913.0625 145.101105 100472.382812 147.080307 505926.59375 147.116699 315192.65625 147.126602 5263.350098 148.083099 13695.900391 148.120499 15368.080078 149.132401 235842.015625 150.135895 13596.419922 154.676407 13699.639648 155.085403 35796.199219 156.984497 9767.950195 158.072601 104322.453125 159.080307 159637.796875 159.117996 11372.709961 161.095901 72078.382812 161.132401 68158.09375 171.080307 45159.539062 173.0961 428235.375 174.099197 25189.929688 179.143494 13563.950195 185.096695 14174.05957 187.111893 48630.78125 199.111603 21306.810547 291.165894 10710.0 372.501892 11113.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013935467 PEPMASS=453.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boldenone undecylenate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 INCHIAUX=AHMMSNQYOPMLSX-CNQKSJKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935467 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935467 SCANS=1686 41.0383 171157.640625 43.017601 38471.101562 43.054001 30917.169922 45.033298 16850.339844 45.097401 9762.879883 46.623299 8878.040039 47.781101 8682.580078 51.0228 22312.359375 51.948502 9860.240234 52.916901 17592.970703 52.9193 14315.589844 53.0383 58514.710938 55.017502 25911.269531 55.053902 1059143.0 56.057301 14150.410156 57.033401 13869.230469 57.069599 97232.84375 58.479599 8699.660156 65.0383 87386.3125 67.053902 1924542.375 68.057198 46769.199219 68.060898 10343.259766 69.069504 444986.9375 71.049004 21623.039062 77.0382 143478.671875 79.053902 1537230.25 80.057098 33762.75 81.069504 1730436.0 82.072899 35912.949219 83.049004 18117.089844 83.080101 16209.589844 83.085197 218605.15625 85.059898 10400.530273 85.064499 132023.21875 86.227203 9279.639648 91.053902 1070883.125 92.057198 19727.650391 93.069504 1894841.5 94.072899 43908.96875 95.048798 576133.625 95.085197 340952.96875 96.052101 12651.769531 97.064499 59697.960938 97.100998 19507.0 99.0802 29852.130859 103.053802 53701.640625 105.044403 98722.882812 105.069603 534319.6875 107.048798 26257.630859 107.085197 1013568.0 108.088303 32272.689453 109.064499 70434.742188 109.1007 54432.609375 111.080101 20600.660156 115.053902 67284.671875 116.0616 9115.450195 117.069603 101365.773438 119.060402 12409.129883 119.085297 279801.3125 121.064499 3385582.25 121.100899 99556.40625 122.067902 98318.046875 128.062302 15797.879883 129.069595 42258.449219 130.077194 21800.25 131.085297 44750.769531 132.057007 50466.359375 133.064301 43511.601562 133.1008 64539.839844 135.0802 130799.820312 135.116592 594817.25 136.120102 18219.640625 141.069305 13813.959961 143.085297 18405.509766 144.0569 27226.349609 145.064606 98950.203125 145.100906 106926.320312 146.072296 17554.949219 147.0802 307696.5625 147.116592 122405.757812 148.083694 18035.330078 149.132095 53640.941406 153.069504 15755.410156 155.085495 46468.261719 157.064606 11371.530273 158.072403 166881.265625 159.080002 88728.78125 161.095901 28708.230469 161.132507 22241.310547 171.080307 43631.871094 172.088593 12826.110352 173.095901 176858.578125 173.1129 10569.660156 184.175903 9055.910156 187.112106 9862.139648 215.560394 9457.549805 228.280106 8757.379883 249.136993 9503.790039 339.476501 10028.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013935468 PEPMASS=453.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Boldenone undecylenate_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCCCCC=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C INCHI=InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1 INCHIAUX=AHMMSNQYOPMLSX-CNQKSJKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935468 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935468 SCANS=1687 57.033298 22875.650391 57.0695 62044.691406 62.716801 8411.889648 65.035004 8386.839844 65.0382 114039.953125 67.053902 1694839.75 68.057297 30641.679688 69.069504 339987.21875 71.048897 31336.580078 77.0382 371200.96875 78.041901 11973.169922 78.046402 21236.919922 79.053802 1291976.0 80.057701 20522.779297 81.069504 1628789.375 82.072899 37057.109375 83.048698 13458.370117 83.085098 305948.15625 85.0644 199439.640625 89.059402 14399.290039 91.053902 1151184.75 92.057198 25629.179688 93.069504 1590100.25 94.072998 43666.460938 95.048798 764152.125 95.085197 354383.96875 95.0923 22165.740234 97.0644 72596.53125 97.1008 51216.828125 99.0802 74497.421875 103.053902 90798.960938 104.061798 17773.119141 105.044403 140602.828125 105.069603 483359.75 107.048698 34375.339844 107.085197 1095948.875 108.0886 31272.830078 109.064598 62597.480469 109.094299 10649.379883 109.100899 122646.773438 111.0802 34538.480469 115.053902 90400.148438 117.069504 70328.992188 119.060303 10801.25 119.085297 227639.421875 120.088699 11787.759766 121.064499 3619885.5 121.1008 228181.296875 122.067802 100710.34375 123.080002 10222.429688 123.1166 26387.189453 127.054001 13576.089844 128.0616 32818.148438 129.069702 45526.578125 130.077805 28852.160156 131.049103 29051.140625 131.085205 40918.808594 132.056702 58662.75 133.064499 79428.117188 133.100906 102997.507812 135.0802 189003.71875 135.116592 2125533.0 136.119904 79761.359375 141.070099 15858.349609 143.085495 15512.179688 144.056198 16226.580078 144.857193 10122.759766 145.064606 95038.648438 145.101196 66229.617188 146.072098 15530.469727 147.0802 490560.75 147.116592 327557.09375 147.671204 26966.859375 147.680801 42925.46875 147.6931 41545.328125 147.7034 29799.990234 147.713806 12441.030273 148.084198 16803.990234 148.120102 15664.049805 149.132294 450773.65625 150.135895 18807.730469 155.085205 24763.820312 157.065094 23223.070312 158.072601 107116.6875 159.080307 136308.90625 159.117203 13751.379883 160.084106 12949.5 161.096207 79663.59375 161.132401 107030.046875 165.072098 10976.790039 167.142502 23735.970703 171.080307 53574.140625 173.095993 500817.6875 174.099396 25171.910156 175.112 12833.120117 179.142807 27115.369141 187.111603 91042.429688 199.110992 18800.25 213.127197 43419.238281 215.566803 9950.44043 269.189911 29641.970703 303.167786 9153.009766 356.914215 10230.879883 364.691315 10538.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013935469 PEPMASS=401.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone enanthate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 INCHIAUX=VOCBWIIFXDYGNZ-IXKNJLPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935469 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935469 SCANS=1688 85.100998 124763.460938 95.085403 25567.880859 97.064598 397167.5625 109.064598 162117.15625 113.095901 254322.5625 175.147995 86501.796875 189.163696 32508.0 253.195206 118258.710938 271.205688 246684.84375 289.2164 31910.880859 401.305206 993590.6875 402.308685 69516.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013935470 PEPMASS=401.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone enanthate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 INCHIAUX=VOCBWIIFXDYGNZ-IXKNJLPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935470 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935470 SCANS=1689 41.0383 65015.191406 43.054001 90291.023438 57.069599 94336.546875 67.053902 19075.439453 79.053902 48444.171875 81.069504 87163.15625 83.048798 53047.339844 85.1008 230406.0625 91.053902 26987.369141 93.069603 77240.046875 95.085197 115693.21875 97.064499 964989.3125 105.069603 70942.828125 107.085297 62199.789062 109.064499 735869.9375 109.100899 19751.169922 113.095802 75522.023438 119.085297 76579.273438 121.064499 18649.609375 121.100899 40042.109375 123.0802 74683.851562 131.085297 25363.609375 133.100998 60137.578125 135.116699 20187.439453 143.085403 19373.990234 145.100998 48338.390625 147.116699 61873.921875 157.101105 23625.919922 159.116806 43434.289062 161.132401 30170.480469 171.116806 29166.910156 173.132507 29612.189453 175.148102 89197.070312 197.132599 25371.410156 253.195496 24160.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013935471 PEPMASS=401.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone enanthate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 INCHIAUX=VOCBWIIFXDYGNZ-IXKNJLPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935471 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935471 SCANS=1690 41.0383 82614.539062 43.017601 23838.480469 43.054001 95660.421875 55.054001 23256.669922 57.069599 78552.179688 67.053902 41131.789062 69.069504 29934.140625 79.053902 124160.78125 81.069504 148862.75 83.048798 48364.71875 85.100899 64134.640625 91.053902 67270.210938 93.069504 102242.578125 95.048798 20363.539062 95.085197 97268.6875 97.064499 847116.5 105.069603 111984.617188 107.085197 63794.359375 109.064499 713238.25 119.085297 96288.203125 121.100899 25464.439453 123.0802 73294.382812 131.085297 35173.371094 133.100906 56674.441406 143.085297 21847.240234 145.100906 40525.941406 147.116592 36997.019531 157.100998 20581.849609 159.116592 27573.589844 175.147903 20663.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013935472 PEPMASS=401.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone enanthate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 INCHIAUX=VOCBWIIFXDYGNZ-IXKNJLPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935472 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935472 SCANS=1691 41.038601 216932.390625 43.017899 26723.060547 43.054199 393458.03125 44.836899 9584.240234 52.918301 10940.969727 53.038799 9614.519531 55.017899 25885.619141 55.054298 17851.220703 57.069801 497595.78125 67.054199 64548.28125 69.069801 52742.679688 76.4104 9646.080078 77.0392 9438.759766 79.054199 95376.34375 81.069801 315892.4375 83.049103 338021.09375 83.085503 43721.789062 85.101196 3029692.5 86.104401 50437.769531 91.054298 49388.410156 93.069901 291853.125 94.831497 9670.589844 95.049103 21976.039062 95.085503 771542.9375 96.088799 12701.839844 96.827698 16696.869141 97.064796 7222826.5 97.3032 16632.689453 98.068199 119488.179688 105.069901 219113.03125 107.049103 21191.539062 107.085503 275542.8125 109.064796 4061621.75 109.101196 169428.890625 110.0681 75103.257812 111.080498 28310.800781 113.0961 2825794.0 114.099403 45366.320312 117.07 26616.269531 119.085602 246156.046875 121.064796 144660.125 121.101196 322783.0 123.080498 411216.34375 123.116898 55238.789062 125.096298 9622.530273 125.357803 9670.730469 129.070099 27856.060547 131.085693 133000.546875 131.106094 11877.580078 133.101303 230043.78125 135.080505 52134.890625 135.116898 175512.46875 137.096207 33792.828125 137.132599 25987.820312 139.111603 23481.380859 141.069702 22123.029297 143.085495 120336.742188 145.101303 345978.625 146.105804 11986.490234 147.080399 58140.550781 147.116898 412799.03125 148.121094 10547.110352 149.096207 115355.546875 149.132599 181496.640625 150.135803 9137.070312 151.111694 23507.099609 152.373901 11537.889648 155.085602 29021.480469 157.101303 213716.078125 159.117004 333108.90625 160.120499 12008.990234 161.096298 56260.390625 161.132706 307233.15625 162.135406 12455.480469 163.111893 170525.296875 163.148193 341412.625 164.151001 10981.019531 169.101196 58100.570312 171.116898 331847.96875 172.120407 12467.419922 173.095703 16882.869141 173.132706 290581.71875 175.112 124761.382812 175.148193 1512884.5 176.151703 50103.910156 177.127396 206013.796875 179.143295 22114.349609 183.116898 120351.007812 185.132599 188500.65625 187.112503 19023.25 187.148193 227016.375 189.127502 79141.15625 189.163803 316763.0625 191.143005 38134.230469 196.119095 10303.570312 197.132706 232313.0 198.136093 10668.280273 199.148102 77959.5625 201.128006 53866.039062 201.163696 94616.25 202.167297 10888.910156 203.143097 34926.738281 211.1483 181471.40625 213.164001 165131.875 215.143494 70518.25 225.163605 96400.59375 227.179596 59607.601562 229.159393 25983.439453 229.194901 43668.539062 231.174301 20730.269531 237.162292 12224.160156 243.175201 11142.94043 243.210297 21101.25 253.195297 928531.0625 254.198593 49739.351562 255.174698 51501.539062 271.205811 735658.75 272.208496 34552.800781 272.239288 11879.379883 289.216492 198300.125 365.28241 10708.799805 373.265015 10635.450195 401.305206 268509.84375 402.308289 19114.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013935473 PEPMASS=401.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone enanthate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 INCHIAUX=VOCBWIIFXDYGNZ-IXKNJLPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935473 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31818.419922 105.044502 54067.359375 105.069603 1029689.125 106.072899 17166.189453 107.048798 59388.761719 107.085297 337214.15625 108.056801 23732.929688 108.780296 12939.879883 109.064499 4239700.0 109.1008 34723.410156 110.067902 82096.578125 111.080498 11498.870117 115.054001 38266.75 116.062202 16768.179688 117.069603 186504.90625 119.085297 618542.625 121.064499 113018.132812 121.093498 9724.740234 121.100899 105377.460938 123.0802 411530.65625 124.083801 14170.429688 128.061707 65991.601562 129.069702 142242.234375 130.077301 50439.890625 131.075302 14832.990234 131.085297 269782.84375 133.064804 12047.179688 133.100906 240800.578125 135.079803 25687.849609 135.116592 34990.570312 141.069595 71229.679688 142.077393 77576.34375 143.073807 15371.709961 143.085297 140255.234375 144.093002 42642.558594 144.2668 8808.129883 145.064102 13414.269531 145.100998 215055.375 146.105606 9674.370117 147.0802 20754.929688 147.116699 131461.328125 148.088104 12057.110352 149.095795 27090.919922 149.132904 10356.490234 153.069702 33954.25 154.077393 28628.849609 155.085297 100470.898438 156.093201 35748.460938 157.101105 87503.429688 158.108994 15990.509766 159.116501 95485.726562 161.095795 12868.700195 161.132401 24280.330078 167.0849 22707.470703 168.092407 29190.25 169.101105 86065.039062 170.108307 11780.379883 171.116699 58459.660156 173.132599 35105.800781 175.1483 25184.199219 181.100494 17010.849609 182.109207 29563.929688 183.116699 47977.878906 184.124802 13227.0 185.132904 17745.490234 197.133301 29139.029297 209.133499 14263.860352 211.147705 13345.879883 213.162201 14410.820312 217.1008 9488.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013935474 PEPMASS=401.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Testosterone enanthate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 INCHIAUX=VOCBWIIFXDYGNZ-IXKNJLPQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935474 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935474 SCANS=1693 40.676701 9770.219727 41.038399 738554.6875 41.040401 34199.179688 42.213501 9649.570312 43.017601 476236.1875 43.054001 525815.75 43.056198 20168.919922 45.033298 16244.509766 46.475201 9206.030273 51.0228 30772.380859 52.9193 17229.509766 53.001999 22579.029297 53.0383 180528.453125 55.017601 262824.84375 55.053902 280825.90625 57.033199 40670.179688 57.069599 258228.375 65.035004 8909.530273 65.0383 145638.734375 66.046402 18159.539062 67.053902 643099.8125 69.033203 42333.539062 69.069603 351557.59375 77.0336 10265.080078 77.0383 184537.828125 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132.091095 8113.580078 132.429901 10677.780273 133.064407 10893.919922 133.100906 118603.289062 135.079498 15161.009766 135.433304 8615.230469 141.069702 87098.453125 142.077393 90394.796875 143.085297 101822.070312 144.093094 30772.939453 145.063995 15163.820312 145.100906 121858.0625 147.117004 34605.488281 148.088303 13729.049805 153.069702 29835.150391 154.077606 34096.039062 155.085403 81668.601562 156.093704 25153.759766 157.1008 50658.859375 159.116302 29902.689453 167.085297 51079.480469 168.092697 16553.939453 169.101196 45400.03125 171.116898 26818.410156 173.132202 11111.139648 181.101807 21915.25 182.109299 12822.889648 183.116898 17777.300781 195.116302 10497.049805 196.894394 10290.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013935475 PEPMASS=401.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Testosterone enanthate_CE25,38,59 " [M+H]+ 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185.132401 71372.070312 187.147995 69946.546875 189.127808 22440.730469 189.163895 33183.398438 195.117294 10155.94043 197.132797 108819.289062 199.148102 36424.371094 201.128204 10613.490234 201.163498 26283.419922 209.133301 11431.049805 211.148407 96405.226562 213.1642 58112.300781 225.163696 35103.140625 227.180801 20554.759766 253.195694 135632.8125 271.207092 48844.289062 272.208496 9849.070312 289.215088 17042.109375 353.747009 9267.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013935476 PEPMASS=288.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproheptadine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N 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288.174805 923834.8125 289.178009 21688.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013935477 PEPMASS=288.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproheptadine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935477 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935477 SCANS=1696 42.033699 41211.480469 44.0494 99529.59375 52.9179 12376.849609 58.064999 277001.84375 67.0541 71376.3125 68.0494 16782.339844 70.065002 292641.53125 79.0541 12409.860352 82.065002 171013.5625 90.976303 20017.269531 91.054001 99374.898438 94.065002 66688.90625 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproheptadine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935478 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935478 SCANS=1697 42.033699 64246.300781 44.0494 87038.0 52.917801 11708.349609 58.064999 155235.125 65.038399 11640.349609 67.0541 107959.773438 68.049301 31719.240234 70.065002 180024.3125 79.0541 23825.939453 81.057198 28736.279297 82.065002 247591.90625 91.054001 135030.265625 94.065002 76813.898438 96.080597 668527.1875 97.088501 92255.75 106.064697 33088.601562 110.096298 37788.589844 115.054199 62890.140625 117.069801 80908.546875 128.061996 21158.560547 129.069794 71321.703125 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Bergkamp" SMILES=CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935479 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935479 SCANS=1698 42.033798 81868.992188 44.0494 82205.742188 58.064999 99299.773438 65.038498 27980.179688 67.041603 10331.719727 67.0541 106746.09375 68.0494 38457.660156 70.065002 90481.726562 79.0541 29712.689453 80.0494 18277.019531 81.057198 51398.070312 82.065002 229040.9375 91.054001 166297.25 92.049103 14262.040039 93.0569 13136.490234 94.065102 81758.867188 95.049004 12012.0 96.080704 487387.03125 97.088501 23071.080078 103.053902 32324.820312 106.064697 39397.679688 110.096397 11128.530273 115.054199 108579.703125 117.069901 50394.109375 118.064697 33837.03125 128.062103 53440.558594 129.069901 45568.0 141.069901 43284.101562 145.064896 11641.19043 152.062103 45038.5 153.069901 40755.550781 165.069901 114553.476562 167.072601 48547.199219 167.085693 11924.129883 168.080399 16132.5 178.077805 90370.609375 179.085403 24648.279297 180.080505 88760.3125 181.085098 63958.710938 182.096207 57878.980469 189.070099 71397.421875 190.077805 87287.203125 191.085602 376529.5 196.112 64417.089844 197.107407 18921.089844 202.077896 202331.140625 203.085602 142458.28125 204.093399 59047.988281 215.085693 263175.34375 216.093094 33985.78125 217.101196 13502.519531 227.085693 11161.790039 228.093506 27708.240234 229.101303 39665.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013935480 PEPMASS=288.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproheptadine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935480 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935480 SCANS=1699 41.038502 17593.720703 42.033699 100384.109375 44.0494 93212.320312 58.064999 76151.648438 65.038399 59482.839844 67.041496 20980.060547 67.0541 97669.078125 68.049301 46533.738281 70.065002 48032.050781 79.054001 35009.660156 80.049301 36977.550781 81.057098 82472.023438 82.065002 206788.625 91.054001 216534.546875 92.049103 15863.959961 93.0569 16459.910156 94.065002 84449.203125 95.048897 29149.220703 96.080597 385282.6875 103.053902 48367.539062 106.064697 32675.759766 115.0541 173076.375 117.069801 27807.289062 118.064697 34632.011719 128.061996 94549.609375 129.069702 23525.220703 141.069794 40549.78125 145.064697 18337.619141 152.061996 94603.296875 153.069702 34170.460938 165.069794 237786.0625 167.072601 53417.660156 178.077698 148972.65625 180.080399 89459.679688 181.085297 52989.238281 182.096298 16725.259766 189.069901 232338.109375 190.077606 117328.25 191.085495 201005.125 196.112 13269.410156 202.077805 340144.59375 203.085495 160725.96875 204.093094 28580.75 215.085602 380677.625 216.092194 18904.240234 226.077896 15550.480469 227.085602 19301.429688 228.093506 48066.398438 229.101196 34779.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013935481 PEPMASS=288.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyproheptadine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935481 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935481 SCANS=1700 58.064999 123905.953125 65.038399 53467.890625 67.0541 82455.960938 68.0494 33413.5 70.065002 125455.96875 79.0541 23829.070312 80.0494 32851.160156 81.057198 55249.71875 82.065002 190767.03125 91.054001 160505.65625 94.065102 71674.007812 95.048897 27040.390625 96.080704 528322.1875 97.088501 76438.859375 103.053902 21687.150391 106.064697 21005.810547 110.096397 34470.21875 115.054199 134940.578125 117.069901 53442.550781 128.062103 63572.660156 129.069901 46523.730469 141.070007 34070.238281 147.682602 33111.320312 147.693298 21313.199219 152.062103 88891.21875 153.069794 36683.808594 165.070007 139587.59375 167.072601 30895.560547 167.085693 19024.179688 176.062195 22978.849609 178.077805 83840.617188 179.085602 23745.859375 180.080307 58764.808594 181.0849 40815.578125 182.096207 44009.449219 183.103897 22148.880859 189.070099 188088.8125 190.077698 57391.960938 191.085693 400562.34375 196.112106 101202.46875 200.062195 25998.150391 201.070099 29320.640625 202.077896 262689.28125 203.085602 111269.882812 204.093506 56655.859375 205.101196 23686.429688 213.070099 56120.460938 215.085693 287593.8125 216.093307 51894.351562 217.101303 48583.488281 226.078003 31836.820312 228.093597 37862.351562 229.101395 36855.96875 288.168915 24724.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013935482 PEPMASS=288.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproheptadine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935482 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935482 SCANS=1701 52.917801 102079.15625 56.806999 94282.453125 58.064701 1013517.125 70.064697 469160.78125 94.064598 124793.070312 96.080299 1305517.875 96.714203 103233.46875 97.088699 111644.492188 110.095901 784141.0 110.698997 96106.40625 115.342598 90881.40625 141.070206 89569.890625 162.093597 104803.28125 191.085602 596716.25 196.111603 269233.71875 197.1194 254457.140625 197.327194 94937.429688 205.100998 132149.203125 217.101898 114214.28125 231.116104 121124.421875 245.131897 143379.296875 288.174591 109478016.0 289.177887 2197438.75 289.392792 122960.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013935483 PEPMASS=337.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxymesterone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C INCHI=InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 INCHIAUX=YLRFCQOZQXIBAB-RBZZARIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935483 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935483 SCANS=1702 281.189514 114026.5625 299.200409 114557.28125 317.210907 70893.5625 337.21701 6008533.5 338.22049 200338.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013935484 PEPMASS=337.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxymesterone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C INCHI=InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 INCHIAUX=YLRFCQOZQXIBAB-RBZZARIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935484 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935484 SCANS=1703 95.085297 118888.59375 97.064598 75508.898438 107.085297 65641.953125 109.100998 158083.3125 119.085403 75903.710938 121.064598 117929.023438 121.100998 63947.199219 123.080299 69875.742188 131.085403 218141.8125 133.100998 82262.65625 137.095901 71194.78125 145.100998 126052.992188 147.080307 64076.691406 157.101105 132770.375 159.116699 151196.546875 161.095993 72777.1875 163.111603 96815.179688 173.095993 99357.757812 175.111603 169029.34375 181.102005 169578.90625 183.116699 72297.359375 185.132401 64563.039062 197.132294 64435.5 199.147995 65724.0625 207.116806 56299.851562 223.148102 215171.4375 225.127304 82011.1875 239.143097 60455.5 239.179306 92916.0625 241.158707 368766.125 255.174301 78604.71875 257.190094 99771.039062 263.179504 99035.171875 281.189911 348718.5625 299.2005 260304.515625 317.21109 148455.890625 337.217194 1124198.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935485 PEPMASS=337.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxymesterone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C INCHI=InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 INCHIAUX=YLRFCQOZQXIBAB-RBZZARIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935485 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935485 SCANS=1704 43.017799 59703.238281 67.0541 48392.808594 69.069702 41638.628906 81.069702 107654.6875 83.049004 96726.476562 91.0541 46840.898438 93.069702 163313.546875 95.085403 240693.0 97.064697 183145.890625 101.039597 83013.492188 105.069801 179044.71875 107.085403 189025.09375 109.064697 61936.148438 109.101097 260964.6875 111.080299 62041.371094 119.085403 244665.5 121.064697 240700.25 121.101097 119580.929688 123.080399 202782.203125 131.085495 441882.9375 133.101105 206998.03125 135.080399 90665.648438 137.095993 75823.65625 143.085495 146736.953125 145.101105 287183.28125 147.080399 111853.5625 147.116806 76934.21875 149.095993 67982.570312 155.085495 89858.78125 157.101196 274034.3125 159.116806 258501.625 161.0961 109743.179688 163.111694 125562.34375 169.101196 78095.6875 171.116806 115785.6875 173.0961 136524.5625 173.132507 56264.308594 175.111801 179527.703125 181.102097 293033.6875 183.116806 181507.484375 185.132507 89113.75 187.111694 48203.128906 189.127396 42765.070312 195.116898 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INCHI=InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 INCHIAUX=YLRFCQOZQXIBAB-RBZZARIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935486 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935486 SCANS=1705 43.0177 115020.53125 55.017601 36467.148438 55.054001 75290.546875 67.054001 143428.0 69.069603 63432.121094 71.048897 41686.359375 79.054001 127788.820312 81.069603 172058.359375 83.048897 140399.0625 91.054001 186536.234375 93.069603 277658.125 95.048897 66225.59375 95.085297 283111.8125 97.064598 217079.90625 101.039497 100547.382812 105.069702 376137.65625 107.049004 39479.261719 107.085297 244022.515625 109.064598 87443.703125 109.100998 187995.078125 111.0802 52217.019531 117.069702 116593.101562 119.085297 347306.875 121.064598 271727.0 121.100998 99362.8125 123.080299 286975.125 128.061905 43038.628906 129.069702 86297.523438 131.085403 478824.0625 133.064606 39020.949219 133.100998 207778.671875 135.080307 80061.65625 137.095901 40332.480469 141.069901 36119.910156 142.077606 75447.171875 143.085403 240187.015625 145.100998 290461.71875 147.080307 97090.109375 147.116592 53493.339844 149.095993 49873.609375 155.085403 130241.789062 156.093094 34639.800781 157.101105 284700.78125 159.080307 39527.171875 159.116699 201318.703125 161.095993 79446.890625 163.111603 61745.679688 168.093201 33082.199219 169.100998 108711.203125 171.116699 126934.898438 173.095993 80526.890625 173.132401 39535.839844 175.111694 76588.492188 181.101807 222891.703125 182.108597 36179.269531 183.116699 165451.875 185.132401 58893.578125 193.101196 40720.871094 195.116806 63303.890625 197.132401 113685.289062 199.148102 103520.679688 207.117004 37381.808594 208.124496 36670.269531 211.148193 38997.53125 213.127396 34428.890625 213.163895 33562.691406 223.148193 70936.257812 241.158798 69294.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013935487 PEPMASS=337.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxymesterone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C INCHI=InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 INCHIAUX=YLRFCQOZQXIBAB-RBZZARIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935487 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935487 SCANS=1706 43.017601 154480.609375 55.017601 59232.75 55.054001 127650.28125 67.054001 240890.09375 69.069603 56103.03125 79.053902 239340.8125 81.069603 189599.921875 83.048897 140556.609375 91.054001 459840.0625 93.069603 303172.375 95.048897 154496.90625 95.085297 242399.25 97.064499 178228.6875 101.039497 94658.460938 105.069603 522437.59375 107.048897 54426.980469 107.085297 178833.28125 109.064598 84208.078125 109.100998 89176.78125 115.0541 67694.140625 117.069702 177014.21875 119.085297 320400.5625 121.064598 233374.1875 121.100998 49222.179688 123.0802 228997.671875 128.061798 130976.75 129.069702 161460.296875 130.077499 63896.289062 131.085297 378504.34375 133.100998 118179.289062 135.080307 49937.449219 141.069794 77142.710938 142.077499 163803.234375 143.085403 223977.421875 144.093094 49273.859375 145.100998 172367.015625 147.080307 68905.9375 153.069901 45211.320312 155.085403 148627.234375 156.093094 64106.078125 157.101105 174743.515625 159.116699 83785.210938 165.069901 45544.289062 166.078201 60405.71875 167.085403 59958.378906 168.093094 56102.058594 169.101105 99669.03125 171.116699 73257.789062 181.101593 107997.710938 183.116699 86162.679688 193.101105 56552.140625 197.132401 44604.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013935488 PEPMASS=337.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxymesterone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C INCHI=InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 INCHIAUX=YLRFCQOZQXIBAB-RBZZARIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935488 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935488 SCANS=1707 41.038399 47984.128906 43.017601 177061.8125 53.038399 45349.960938 55.017601 70729.3125 55.054001 166990.4375 65.0383 55540.929688 67.054001 288413.625 77.0383 76734.007812 79.053902 340080.46875 81.069603 160870.6875 83.048897 119706.726562 91.053902 765879.5 93.069603 251109.609375 95.048897 301314.4375 95.085197 168695.90625 97.064499 122137.0 101.039497 70903.5 103.054001 89564.59375 105.044502 46542.128906 105.069603 539696.0625 107.048897 59188.351562 107.085297 96231.03125 109.064598 63355.460938 115.054001 160451.046875 116.061798 75069.328125 117.069603 192537.59375 119.085297 225726.546875 121.064598 168246.53125 123.0802 131982.296875 128.061798 248299.40625 129.069595 239452.984375 130.077393 79561.890625 131.085297 234964.140625 133.100998 49810.628906 141.069702 147991.890625 142.077499 202589.015625 143.085297 158588.65625 145.064606 62319.980469 145.100998 75091.140625 147.0802 47091.070312 153.069794 91433.210938 154.077499 48471.71875 155.085297 136534.40625 156.093094 61639.378906 157.100998 78948.6875 165.070007 93264.726562 166.078094 70750.34375 167.085403 85517.257812 168.093094 47924.671875 169.100998 74802.25 179.085403 50083.941406 181.101303 53475.328125 193.101105 53114.488281 END IONS BEGIN IONS TITLE=CCMSLIB00013935489 PEPMASS=337.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluoxymesterone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C INCHI=InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 INCHIAUX=YLRFCQOZQXIBAB-RBZZARIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935489 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935489 SCANS=1708 55.0541 92605.5625 65.038399 62107.871094 67.0541 165499.734375 77.038399 117225.382812 79.0541 209087.0 81.069702 122206.382812 83.049004 100211.617188 91.0541 483620.09375 93.069702 197381.203125 95.049004 219292.3125 95.085403 186887.953125 97.064697 138604.75 101.039597 71990.617188 103.0541 69981.460938 105.069801 356138.25 107.049103 46298.519531 107.085403 141004.53125 109.064697 61373.878906 109.101097 119903.25 115.0541 161985.09375 116.061897 46603.011719 117.069801 122016.53125 119.085403 225916.546875 121.064697 183284.453125 121.101097 59016.371094 123.080399 164601.453125 128.061996 195192.8125 129.069794 148297.65625 131.085495 315888.53125 133.101105 121095.226562 135.080399 50676.960938 141.069794 131386.1875 142.077606 98295.84375 143.085495 156920.734375 145.064804 50224.800781 145.101105 173048.015625 147.080399 70332.65625 153.069901 67818.953125 155.085495 113266.226562 157.101105 173333.28125 159.116806 121576.929688 161.0961 53862.019531 163.111694 51655.511719 165.070099 78564.210938 167.085495 51805.609375 169.101196 76900.742188 171.116806 73243.046875 173.0961 60126.011719 175.111801 69409.367188 181.101898 161470.0 183.116806 106833.078125 197.132507 75507.78125 199.148102 70315.609375 223.148193 90529.289062 241.158798 130454.773438 281.190094 62057.191406 END IONS BEGIN IONS TITLE=CCMSLIB00013935490 PEPMASS=383.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone enanthate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C25H34O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h14-16,21-23H,3-13H2,1-2H3/t21-,22+,23+,25+/m1/s1 INCHIAUX=HGSFRISGULOJBX-FVEXOFTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935490 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935490 SCANS=1709 40.815399 1436.880005 42.7449 1604.959961 45.462002 1664.97998 49.715698 1339.449951 50.733898 844.840027 52.8367 739.640015 52.917301 14334.410156 52.9184 14889.200195 52.9188 800.530029 52.919701 9007.299805 54.004299 944.27002 55.3367 905.150024 60.748299 1654.920044 62.9706 810.070007 67.4636 1579.709961 75.394501 1551.400024 75.743896 1660.939941 77.371399 810.369995 85.100899 16787.320312 90.591698 909.390015 92.380096 823.309998 95.085503 1015.650024 113.095901 27307.230469 121.064301 740.690002 124.020203 1436.199951 143.085693 1221.77002 147.942902 1565.23999 149.684097 1428.25 150.009506 1687.76001 154.661194 1894.540039 154.676895 1012.580017 155.359406 1557.75 161.397903 1470.72998 162.865005 993.01001 169.4375 1022.590027 188.212402 1091.800049 198.797394 831.75 199.111298 1215.099976 211.111603 1777.660034 211.147903 772.219971 225.085098 1534.719971 225.127899 4445.569824 225.164597 755.119995 227.995605 1650.790039 232.669998 937.809998 235.147995 1748.180054 253.1586 680675.0 254.162094 18950.330078 271.169403 47024.378906 286.85199 1553.380005 374.478485 915.099976 383.258087 2360324.0 383.315186 18769.039062 384.2612 135418.796875 385.133301 758.599976 END IONS BEGIN IONS TITLE=CCMSLIB00013935491 PEPMASS=383.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone enanthate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C25H34O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h14-16,21-23H,3-13H2,1-2H3/t21-,22+,23+,25+/m1/s1 INCHIAUX=HGSFRISGULOJBX-FVEXOFTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935491 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935491 SCANS=1710 43.0541 23140.759766 57.069698 29587.470703 85.100899 148725.46875 95.085297 25796.880859 113.095802 110951.320312 121.064499 25283.910156 143.085297 34963.828125 145.100906 34999.421875 159.080307 27260.0 183.116592 26128.359375 195.116592 24175.929688 197.095993 38543.328125 199.111496 30522.810547 211.111603 44905.21875 211.147995 26245.0 225.127304 53121.71875 235.147903 40502.050781 253.1586 2636581.0 254.162003 110210.09375 271.169312 84468.039062 383.259003 280435.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935492 PEPMASS=383.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone enanthate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C25H34O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h14-16,21-23H,3-13H2,1-2H3/t21-,22+,23+,25+/m1/s1 INCHIAUX=HGSFRISGULOJBX-FVEXOFTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935492 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935492 SCANS=1711 41.038502 53952.589844 43.0541 74859.953125 57.069698 83515.953125 81.069702 43324.691406 85.100998 158982.53125 93.069702 45562.710938 95.085403 57585.871094 105.069702 76220.898438 107.049004 72714.382812 107.085403 75364.90625 113.096001 46477.96875 121.064697 48677.621094 131.085403 46522.640625 133.064697 96154.25 133.101105 47610.339844 143.085403 83370.1875 145.101105 102359.03125 157.064804 46105.859375 159.080399 129979.09375 161.095993 47286.21875 173.0961 44999.429688 183.116699 59180.679688 195.116806 72655.796875 197.095993 79303.078125 199.111603 69852.273438 211.111694 64228.230469 211.148102 43347.28125 225.127304 94497.929688 235.148102 54801.191406 238.135193 47838.160156 253.158707 1605466.875 254.162003 69189.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013935493 PEPMASS=383.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone enanthate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C25H34O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h14-16,21-23H,3-13H2,1-2H3/t21-,22+,23+,25+/m1/s1 INCHIAUX=HGSFRISGULOJBX-FVEXOFTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935493 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935493 SCANS=1712 41.038399 84516.539062 43.054001 102609.96875 57.069599 90203.8125 67.054001 49290.121094 79.053902 74577.078125 81.069603 71378.75 83.048798 38654.410156 85.100899 59875.800781 91.053902 104899.882812 93.069603 74645.71875 95.085197 56168.371094 105.069603 177344.8125 107.048897 155615.84375 107.085197 88382.960938 109.064499 36101.699219 117.069603 55077.589844 119.085197 45463.480469 121.064598 43919.730469 128.061798 37184.238281 129.069595 54829.480469 131.085297 98027.71875 133.064606 154521.875 133.100906 41860.460938 135.0802 32874.929688 141.069702 54500.960938 143.085297 106548.796875 145.064499 53550.871094 145.100906 110337.25 147.0802 43023.871094 155.085297 75262.9375 157.064606 60849.199219 157.100998 38824.699219 159.0802 176242.609375 161.095901 43899.761719 165.069702 32827.5 167.085297 46862.769531 169.100998 61757.039062 171.080307 31839.019531 173.095901 58510.269531 179.085297 57756.449219 180.093002 28967.550781 181.100906 42855.738281 183.0802 35214.269531 183.116592 56584.699219 185.095795 37487.738281 192.093094 31043.650391 193.100998 48392.761719 195.116592 71892.648438 197.095901 73474.632812 198.1035 38977.109375 199.111496 57911.648438 207.116699 44237.960938 211.111496 42626.25 211.147995 26218.019531 225.127197 52057.910156 235.147903 32487.570312 238.135193 58659.101562 253.158707 377482.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935494 PEPMASS=383.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone enanthate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C25H34O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h14-16,21-23H,3-13H2,1-2H3/t21-,22+,23+,25+/m1/s1 INCHIAUX=HGSFRISGULOJBX-FVEXOFTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935494 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935494 SCANS=1713 41.038399 105044.109375 43.054001 111670.25 55.054001 29771.480469 57.069698 68113.921875 67.054001 53450.25 79.054001 109730.46875 81.069603 60587.328125 83.048897 41541.910156 91.054001 192288.828125 93.069702 61520.171875 95.048897 52155.789062 95.085297 30013.160156 103.054001 24326.949219 105.069702 221853.15625 107.048897 176625.515625 107.085297 46569.128906 109.064697 32542.679688 115.0541 38303.621094 117.069702 83504.382812 119.085297 40105.070312 121.064697 23253.880859 128.061905 84995.640625 129.069702 85987.203125 130.077606 23885.859375 131.048996 25056.640625 131.085403 103907.320312 133.064697 114504.648438 135.080307 27464.699219 141.069794 94190.109375 142.077499 45482.898438 143.085403 85077.65625 144.0569 41450.851562 145.064697 59240.730469 145.101105 61648.839844 147.080307 29906.550781 153.069794 37801.980469 154.077606 28891.390625 155.085403 94216.84375 157.064697 55705.429688 157.101105 25296.199219 159.080399 112664.1875 165.069901 75162.710938 166.077499 30914.410156 167.085495 72096.1875 168.093094 30872.75 169.101105 53261.089844 173.0961 33539.691406 178.077698 53070.519531 179.085495 78786.976562 180.093094 33600.429688 181.101105 53771.050781 183.080505 33511.25 183.116806 31043.529297 191.085602 25687.779297 192.093307 40429.769531 193.101105 40041.671875 195.116806 39202.738281 197.0961 46547.519531 199.111694 40246.320312 205.101303 34159.191406 207.116898 26665.289062 238.1353 23874.769531 253.159103 46573.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013935495 PEPMASS=383.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trenbolone enanthate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C25H34O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h14-16,21-23H,3-13H2,1-2H3/t21-,22+,23+,25+/m1/s1 INCHIAUX=HGSFRISGULOJBX-FVEXOFTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935495 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935495 SCANS=1714 41.038399 136221.84375 43.054001 122897.859375 55.054001 39652.378906 57.069599 58018.28125 67.053902 55853.308594 77.0383 29650.0 79.053902 153560.5625 81.069603 47674.359375 83.048798 40125.96875 91.053902 277716.125 93.069504 43282.199219 95.048798 111251.367188 103.053902 44214.628906 105.069603 240787.65625 107.048798 177450.671875 109.064499 26026.150391 115.054001 96188.007812 116.061699 32626.929688 117.069603 97640.046875 119.085297 27719.029297 128.061798 153519.890625 129.069595 122313.570312 130.077301 31462.0 131.048904 33818.320312 131.085205 79723.382812 133.064499 77151.367188 141.069702 144737.90625 142.077301 56997.089844 143.085297 58501.261719 144.056793 59101.480469 145.064499 63852.210938 145.100906 27751.599609 152.061905 32683.679688 153.069595 82150.367188 154.077393 49744.511719 155.085297 102134.523438 157.064606 48303.671875 159.0802 60533.648438 165.069702 135829.234375 166.077301 50531.289062 167.085297 98803.007812 168.092896 30664.730469 169.100906 35647.710938 178.077606 85496.921875 179.085205 100008.640625 180.092896 31674.179688 181.064606 28532.490234 181.100998 56967.058594 183.0802 29831.710938 191.085403 46154.871094 192.093094 39370.011719 193.100906 29278.619141 195.080307 26336.169922 197.095901 27033.029297 199.111496 28223.070312 205.101105 32754.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013935496 PEPMASS=383.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trenbolone enanthate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H] INCHI=InChI=1S/C25H34O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h14-16,21-23H,3-13H2,1-2H3/t21-,22+,23+,25+/m1/s1 INCHIAUX=HGSFRISGULOJBX-FVEXOFTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935496 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935496 SCANS=1715 57.069599 55997.691406 67.053902 40932.128906 77.0383 37801.800781 79.053902 95558.90625 81.069603 44364.71875 83.048798 33843.410156 85.100899 66636.882812 91.053902 192859.453125 93.069603 50800.339844 95.048798 73539.382812 95.085297 36062.449219 105.069603 168526.765625 107.048897 135602.0625 107.085197 52898.511719 115.054001 91242.796875 117.069603 62051.808594 128.061798 121392.5625 129.069595 83659.09375 131.085297 72459.671875 133.064499 102670.4375 141.069702 106703.703125 142.077393 34258.640625 143.085297 79583.992188 144.056702 33916.261719 145.064499 60045.0 145.100906 71289.390625 152.061905 38055.128906 153.069595 63600.851562 155.085297 76941.828125 157.064606 55295.699219 159.0802 115550.328125 165.069702 115352.6875 166.077194 35230.039062 167.085297 66504.25 169.100906 47620.609375 173.095901 35109.199219 178.077499 72719.257812 179.085205 77010.492188 181.100998 42041.53125 183.116592 44135.921875 191.085297 33931.0 193.100906 41272.691406 195.116592 56588.371094 197.095901 64694.179688 199.111404 54240.238281 207.116699 38394.558594 211.111496 43750.539062 225.127197 60776.050781 235.147903 38461.320312 238.135101 50639.050781 253.1586 1106032.375 254.161896 45993.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935497 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cortisone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935497 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935497 SCANS=1716 52.917702 19638.050781 52.919399 15767.429688 121.064697 33396.339844 135.080597 14620.639648 145.101303 12028.209961 147.080597 94884.203125 163.111694 133702.53125 171.080704 25022.480469 173.096298 27794.779297 223.112198 12614.030273 265.159088 20766.419922 267.174896 11889.379883 279.175507 15659.820312 289.159607 17489.859375 307.170807 28282.130859 325.180786 24824.960938 343.191101 39084.949219 361.201111 510946.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935498 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cortisone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935498 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935498 SCANS=1717 81.069702 24263.230469 93.069702 38231.621094 95.085297 23241.560547 97.064598 31723.800781 105.069702 57273.660156 107.085403 48795.628906 119.085503 35767.351562 121.064697 172418.265625 121.101097 23388.759766 123.080399 25596.130859 131.085403 21298.589844 133.101105 19908.689453 135.080399 68333.78125 135.116806 32244.039062 139.075302 32361.439453 145.101105 66532.25 147.080399 183093.4375 149.0961 20224.810547 159.080505 24531.080078 161.0961 38980.019531 163.111801 556798.1875 171.080505 73763.0 173.0961 72988.351562 199.112 19440.689453 223.112 29196.369141 239.143402 27542.769531 265.159302 32141.539062 267.175201 26121.169922 361.202209 39228.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013935499 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cortisone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935499 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935499 SCANS=1718 43.0177 24020.439453 67.054001 17709.830078 79.054001 34816.898438 81.069603 53111.601562 83.048897 31811.660156 91.054001 38820.148438 93.069702 119051.882812 95.085297 41658.691406 97.064598 70875.320312 105.069702 146504.765625 107.085403 118749.796875 109.064598 23502.769531 117.069801 26974.509766 119.085403 87406.6875 121.064697 272527.1875 121.101097 49278.71875 123.080299 42262.269531 131.085495 45617.691406 133.064697 22515.960938 133.101105 37020.011719 135.080399 78685.132812 135.116806 45620.421875 139.075394 20158.269531 143.085495 41072.070312 145.064804 18924.269531 145.101196 122507.1875 147.080399 211785.125 149.0961 20474.820312 155.085495 18518.160156 157.101196 25420.449219 159.080505 46070.339844 159.116898 16984.039062 161.0961 54133.621094 163.111801 488318.5 169.101196 18268.660156 171.080505 96057.9375 171.117004 19007.980469 173.0961 81048.226562 175.111801 16274.330078 183.117004 21344.769531 185.0961 22495.849609 187.111801 17473.640625 195.117203 16603.939453 197.096298 17343.900391 197.132599 16784.210938 199.111893 19780.449219 211.112 16681.470703 223.112 23998.599609 225.127808 15693.870117 239.143295 17967.929688 241.159195 16806.109375 258.162109 15497.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013935500 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cortisone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935500 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935500 SCANS=1719 43.0177 38423.019531 55.017601 23928.140625 55.054001 23733.810547 67.054001 37594.21875 79.054001 83944.859375 81.069603 74470.757812 83.048897 57579.070312 91.054001 134215.953125 93.069702 190101.203125 95.048897 33557.359375 95.085297 49285.410156 97.064598 95569.46875 105.069702 247095.8125 107.049004 30492.710938 107.085403 147243.4375 109.064598 30086.939453 117.069702 69441.359375 119.085403 139990.890625 121.064697 296239.5625 121.101097 50245.320312 123.080299 40069.109375 128.061996 24391.949219 129.069901 37170.71875 131.085403 67094.578125 133.064697 22462.369141 133.101105 38812.421875 135.080399 49403.199219 135.116806 26415.480469 143.085495 63356.421875 145.064804 31429.960938 145.101196 130741.242188 147.080505 169775.625 148.088196 43905.351562 155.085602 35351.300781 157.101196 32785.171875 158.072693 26975.419922 159.080505 44256.570312 161.0961 36733.261719 163.111801 265517.0 169.101196 25634.349609 171.080597 80900.75 173.096207 50561.050781 181.101303 20327.880859 183.117004 21724.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013935501 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cortisone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935501 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935501 SCANS=1720 43.0177 45141.191406 55.017601 30789.300781 55.054001 34096.101562 67.054001 56647.929688 77.0383 54768.421875 79.054001 134870.03125 81.069603 77186.171875 83.048897 68685.257812 91.054001 284900.40625 93.069702 184786.1875 95.048897 76088.6875 95.085297 41901.179688 97.064598 102330.320312 103.0541 29309.589844 105.069702 295296.84375 107.049004 48662.769531 107.085403 110142.671875 109.064598 30991.019531 115.0541 50489.148438 117.069702 100795.648438 119.085403 140320.296875 121.064598 248457.375 121.101097 25265.890625 123.080299 25482.609375 128.061905 75094.078125 129.069794 68031.53125 130.077606 42171.578125 131.085403 64061.960938 132.056793 29187.119141 133.064697 28205.099609 133.100998 24472.789062 135.080307 26894.029297 141.069794 37870.628906 142.077606 30892.519531 143.085495 61464.398438 145.064697 36261.589844 145.101105 78502.570312 147.080307 98334.921875 148.088196 78110.09375 153.069794 17839.029297 155.085495 39498.039062 157.101196 21817.269531 158.072495 39141.980469 159.080399 29879.230469 161.0961 16128.209961 163.111801 93635.539062 165.069794 24643.160156 167.085495 21633.220703 169.101105 22192.599609 171.080399 53352.441406 173.0961 18992.890625 179.085602 23217.449219 181.101196 20273.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013935502 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cortisone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935502 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935502 SCANS=1721 43.0177 43820.539062 55.0177 35215.878906 55.0541 40209.089844 65.038399 20833.269531 67.0541 56786.308594 77.038399 92338.742188 79.0541 165490.609375 81.069702 67930.4375 83.049004 72386.21875 91.0541 348565.375 93.069801 142640.140625 95.049004 120588.851562 95.085403 26782.689453 97.064697 98961.820312 103.0541 42739.269531 105.044701 21351.310547 105.069801 269253.40625 107.049103 48212.480469 107.085503 67136.507812 109.064796 26089.730469 115.054199 76863.8125 116.061996 22500.369141 117.069901 90374.921875 119.085503 76227.742188 121.064796 138284.078125 128.062103 83209.960938 129.069901 78156.21875 130.077698 49286.898438 131.085495 41857.078125 133.064804 46073.398438 141.069901 41985.769531 142.077698 36321.839844 143.085693 40428.359375 145.064896 21267.300781 145.101196 35353.519531 147.080597 47699.710938 148.088394 90077.929688 153.070007 25296.490234 155.085602 33404.070312 163.111893 25159.390625 165.070007 32773.171875 167.085693 23748.449219 179.0858 17854.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935503 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cortisone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935503 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935503 SCANS=1722 67.054001 35294.210938 77.0383 86020.453125 79.054001 105163.65625 81.069603 57818.378906 83.048897 55948.570312 91.054001 223403.90625 93.069702 133844.796875 95.048897 76024.65625 97.064598 83287.3125 105.069702 228535.359375 107.049004 33535.691406 107.085403 97942.148438 115.0541 63676.339844 117.069702 64018.75 119.085403 82232.296875 121.064598 186536.875 121.101097 38569.238281 128.061996 67515.75 129.069794 57324.679688 131.085495 50382.511719 133.064697 35503.089844 135.080399 41801.210938 141.069794 36236.050781 143.085495 47876.640625 145.101105 97255.492188 147.080399 73979.3125 148.088196 51440.640625 163.111801 365909.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013935504 PEPMASS=287.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zolazepam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C2=C1N(C)C(=O)CN=C2C1=CC=CC=C1F INCHI=InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3 INCHIAUX=GDSCFOSHSOWNDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935504 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935504 SCANS=1723 44.229198 1082.079956 48.152199 865.830017 52.917198 7527.930176 52.917702 4495.660156 52.918098 4486.569824 52.918701 9149.509766 52.919201 922.059998 52.919601 6578.549805 52.920101 1235.01001 52.920502 1450.030029 55.963799 1167.060059 62.862099 1122.699951 71.700996 1122.469971 74.908401 1030.459961 87.532303 1025.560059 107.604301 1268.050049 107.9226 1100.430054 119.858398 1138.0 138.102402 15173.959961 144.852295 1101.030029 154.662994 902.469971 182.439896 1187.609985 197.650894 1107.219971 229.493393 1093.48999 243.105301 1884.790039 285.928589 7474.819824 286.124298 875.119995 287.094208 1610.819946 287.130096 8020149.0 288.132996 62529.621094 288.341187 5688.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013935505 PEPMASS=287.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zolazepam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C2=C1N(C)C(=O)CN=C2C1=CC=CC=C1F INCHI=InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3 INCHIAUX=GDSCFOSHSOWNDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935505 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935505 SCANS=1724 52.916302 822.429993 52.917599 1629.650024 52.918098 1168.849976 52.918701 1663.199951 52.919399 1605.599976 52.919998 1478.209961 56.049301 1107.75 93.044601 734.72998 94.064903 3687.810059 96.080597 701.320007 97.0756 9219.889648 109.044601 3860.51001 109.075699 2797.350098 110.059799 1359.680054 122.040001 1798.680054 123.023697 6676.5 124.086403 1540.140015 125.070503 881.210022 126.093201 500.209991 126.102303 21860.820312 134.039795 6223.669922 135.054794 911.070007 136.055496 10149.349609 136.086304 897.530029 138.102295 495955.3125 149.081802 2272.679932 150.066299 721.950012 152.0811 651.820007 154.660995 536.960022 154.676498 515.440002 160.057007 557.52002 162.034607 19660.859375 163.065704 686.059998 163.098099 2429.959961 164.081696 4437.990234 166.097107 13526.75 177.082794 2157.610107 186.070999 660.570007 189.082199 6978.169922 191.092606 8096.819824 201.083496 970.700012 203.097702 2226.780029 210.101898 2160.959961 213.082001 24702.179688 215.085098 30636.900391 217.076508 5000.569824 218.108505 26091.949219 219.092697 1801.02002 228.093506 674.52002 229.100998 9043.860352 230.108505 41325.761719 232.126099 854.01001 243.104202 16743.169922 244.110794 1441.829956 245.121094 603.52002 246.102295 1045.72998 253.109406 1982.23999 257.119995 4244.899902 258.102386 1540.77002 259.135315 123560.742188 267.127594 503.980011 271.098297 3223.290039 272.107086 5374.740234 285.928406 5401.009766 286.120087 980.280029 287.130188 4305242.5 288.133087 34691.46875 288.339691 5533.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013935506 PEPMASS=287.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zolazepam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C2=C1N(C)C(=O)CN=C2C1=CC=CC=C1F INCHI=InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3 INCHIAUX=GDSCFOSHSOWNDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935506 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935506 SCANS=1725 56.049301 31139.189453 94.064903 111090.226562 97.075798 119707.65625 109.044601 58406.691406 109.075798 31776.859375 126.102402 81010.007812 134.039902 96211.382812 136.055603 124311.84375 138.102402 3131765.25 162.034805 68035.570312 189.082199 41569.96875 213.082199 100395.992188 215.085297 113675.851562 217.077194 36578.089844 218.108704 163959.4375 229.100998 66914.132812 230.108795 113906.023438 243.104095 181281.1875 259.135406 207386.375 271.099091 32811.261719 287.130402 1341666.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935507 PEPMASS=287.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zolazepam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C2=C1N(C)C(=O)CN=C2C1=CC=CC=C1F INCHI=InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3 INCHIAUX=GDSCFOSHSOWNDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935507 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935507 SCANS=1726 42.0336 50324.988281 53.0383 21710.550781 56.049198 133225.21875 57.044399 19599.019531 66.033501 34001.738281 68.049103 104618.90625 70.064796 73624.34375 80.049103 45422.578125 82.064796 23703.410156 93.044403 23782.230469 94.064796 370703.84375 95.059998 32439.650391 97.0756 319207.75 107.060097 23055.130859 109.044502 140294.859375 109.075699 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TITLE=CCMSLIB00013935508 PEPMASS=287.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zolazepam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C2=C1N(C)C(=O)CN=C2C1=CC=CC=C1F INCHI=InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3 INCHIAUX=GDSCFOSHSOWNDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935508 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935508 SCANS=1727 42.0336 122780.929688 52.917999 19170.0 53.0383 60739.71875 54.0336 20037.759766 56.049198 241049.234375 57.044498 34017.550781 65.0383 18532.439453 66.033501 56108.671875 68.049202 222995.765625 69.044403 18261.830078 69.056999 33462.640625 70.064796 112825.3125 80.049202 101172.359375 82.0522 27857.470703 82.064796 30481.349609 93.044403 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230.108902 21100.439453 243.104202 446188.78125 253.108597 29466.900391 271.099304 27660.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013935509 PEPMASS=287.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zolazepam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C2=C1N(C)C(=O)CN=C2C1=CC=CC=C1F INCHI=InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3 INCHIAUX=GDSCFOSHSOWNDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935509 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935509 SCANS=1728 41.025799 19999.900391 42.0336 183208.234375 52.917702 15505.889648 53.038399 85929.609375 54.0336 47092.601562 55.041401 35007.5 55.054001 15723.969727 56.049198 254923.421875 57.044498 38185.871094 65.0383 35860.921875 66.0336 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146.052597 25055.109375 147.066299 236618.0625 148.055496 30546.759766 149.082001 19597.689453 154.065002 18001.400391 155.060196 20018.720703 160.055603 69921.28125 161.0634 59364.46875 162.071198 16112.240234 166.065094 15430.919922 169.076004 16494.570312 172.055603 35825.578125 173.050797 28670.390625 174.070099 26768.259766 185.063797 23658.589844 186.064301 28187.449219 187.066498 29993.480469 199.066605 15378.080078 200.074402 22390.230469 214.077393 20693.880859 243.104095 232889.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013935510 PEPMASS=287.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Zolazepam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C2=C1N(C)C(=O)CN=C2C1=CC=CC=C1F INCHI=InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3 INCHIAUX=GDSCFOSHSOWNDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935510 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935510 SCANS=1729 53.038399 44054.46875 54.0336 42265.550781 56.049301 132627.4375 65.038399 29370.919922 66.0336 36196.761719 68.049202 125598.78125 70.064903 47559.421875 75.022697 37030.421875 80.049202 72241.929688 83.0289 38965.730469 93.044502 29310.210938 94.064903 197125.84375 95.060097 60942.269531 97.075798 151318.1875 107.028999 71209.210938 109.044601 126279.34375 109.075798 129978.609375 110.083702 49106.800781 111.091499 43333.25 116.049301 31641.880859 122.039803 56845.578125 122.071098 57801.421875 126.102402 29773.140625 130.039795 32108.369141 133.044601 79522.726562 134.039902 128486.046875 136.055496 116602.507812 138.102402 1373541.25 140.049194 33334.25 147.066193 66743.5625 160.055603 36718.921875 161.0634 33182.46875 213.082199 41654.039062 215.085297 50859.160156 218.108795 76704.859375 229.100998 35454.300781 230.108704 52272.058594 243.104004 329137.625 253.108505 30332.230469 259.135406 69244.789062 271.099091 36243.828125 287.130402 406564.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013935511 PEPMASS=224.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiletamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1(CCCCC1=O)C1=CC=CS1 INCHI=InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3 INCHIAUX=QAXBVGVYDCAVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935511 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935511 SCANS=1730 41.038799 950.919983 46.0648 76239.523438 46.0672 2257.5 52.917 3109.540039 52.917801 7963.859863 52.9188 6079.470215 52.919498 4482.930176 52.920101 1751.47998 67.053802 15859.099609 97.003899 934.22998 97.010399 47027.121094 123.026001 925.570007 135.025696 3529.810059 150.597595 1514.189941 151.057098 1582409.5 151.518997 819.590027 161.041794 3495.780029 178.459305 3389.820068 179.052094 3062969.75 179.070099 1070.670044 179.648102 3028.679932 180.055405 3878.159912 224.037292 17516.519531 224.089996 1187.849976 224.110001 22049.109375 224.128693 12791.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013935512 PEPMASS=224.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiletamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1(CCCCC1=O)C1=CC=CS1 INCHI=InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3 INCHIAUX=QAXBVGVYDCAVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935512 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935512 SCANS=1731 46.0648 57314.199219 67.053802 315421.875 67.060204 4521.810059 79.053802 4836.72998 85.010201 24063.529297 97.010201 651230.4375 109.051804 3919.530029 113.005096 14925.019531 117.069397 10746.269531 123.025803 33902.761719 135.025803 24435.320312 137.041397 15536.759766 149.041702 5337.879883 151.057205 3210962.25 161.041595 16305.419922 179.0522 499175.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935513 PEPMASS=224.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiletamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1(CCCCC1=O)C1=CC=CS1 INCHI=InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3 INCHIAUX=QAXBVGVYDCAVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935513 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935513 SCANS=1732 44.979198 9356.209961 46.0648 33040.589844 52.9174 5396.899902 52.918598 10959.339844 52.919399 5063.569824 53.038399 4772.359863 58.994701 9144.80957 65.0383 6158.339844 67.053902 605699.4375 67.060303 8115.120117 79.053902 17810.779297 85.0103 48728.488281 91.053902 7171.819824 93.069603 4629.459961 97.0103 2183094.5 103.054001 7231.439941 105.069603 6644.459961 109.051804 12443.570312 110.018402 4268.740234 111.0261 4236.299805 113.005402 26551.509766 115.053902 7247.759766 117.069702 35404.941406 118.077599 5569.290039 123.0261 145365.25 128.061905 5982.740234 135.026199 33346.648438 136.033997 3825.439941 137.041901 38559.941406 149.042007 10264.669922 151.057495 1329142.5 161.042007 9172.139648 179.052597 25937.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013935514 PEPMASS=224.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiletamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1(CCCCC1=O)C1=CC=CS1 INCHI=InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3 INCHIAUX=QAXBVGVYDCAVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935514 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935514 SCANS=1733 41.0383 13863.910156 44.979099 37506.210938 46.0648 23091.449219 52.917599 10110.570312 52.918999 4900.649902 52.919701 5295.52002 53.0383 23276.589844 58.994701 19789.359375 65.0382 16510.089844 67.053802 436688.375 79.053802 64293.488281 85.0103 39848.898438 91.053902 31510.820312 93.069702 4688.759766 95.048798 12040.099609 97.0103 3111772.5 103.053902 18793.449219 105.069702 11854.459961 109.010399 8850.019531 109.051903 10220.219727 110.018204 21363.720703 111.026001 9380.709961 113.005302 20857.169922 115.053902 21741.480469 117.069603 38325.820312 118.077499 9639.540039 123.026001 200458.53125 128.061996 6228.779785 135.026093 32755.710938 136.033997 6525.609863 137.041794 19292.529297 149.041901 7710.850098 151.057495 238927.984375 END IONS BEGIN IONS TITLE=CCMSLIB00013935515 PEPMASS=224.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiletamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1(CCCCC1=O)C1=CC=CS1 INCHI=InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3 INCHIAUX=QAXBVGVYDCAVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935515 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935515 SCANS=1734 41.0383 28071.380859 44.979 88726.492188 46.0648 12811.519531 52.917198 4089.149902 52.918201 10105.599609 52.9193 8346.589844 53.0382 99242.65625 55.017502 4767.549805 58.994598 21772.230469 65.038101 28843.039062 66.046097 5069.740234 67.053802 238385.96875 68.978897 17202.349609 70.994598 4785.040039 77.038101 14038.209961 79.053802 135385.125 85.010201 30360.119141 91.053703 61160.789062 95.048698 41085.308594 97.010201 2895281.0 103.053802 18142.720703 104.061699 5233.490234 105.044197 10579.129883 105.069504 8141.600098 109.010201 14165.450195 109.051903 5742.810059 110.017998 39936.300781 111.025902 11447.5 113.005096 11803.589844 115.053802 30963.519531 117.069397 31290.300781 118.0774 3775.320068 122.017998 6444.330078 123.025803 144131.796875 128.061707 4710.910156 134.017899 5869.830078 135.025803 29430.380859 136.0336 4301.330078 137.041397 5019.759766 151.057098 26182.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013935516 PEPMASS=224.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tiletamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1(CCCCC1=O)C1=CC=CS1 INCHI=InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3 INCHIAUX=QAXBVGVYDCAVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935516 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935516 SCANS=1735 41.0383 38449.53125 44.979 162332.28125 44.9814 5096.609863 46.0648 6050.490234 51.022598 9341.719727 52.9175 4379.029785 52.918098 11307.519531 52.919201 4609.060059 53.0382 235190.171875 53.041302 7428.299805 55.017502 4710.399902 58.994598 18185.830078 65.0382 45634.640625 66.045998 15977.200195 67.053802 128828.03125 68.978897 42843.96875 70.994499 10293.089844 77.038101 36225.761719 78.045998 7197.669922 79.053802 169077.703125 80.049004 6056.009766 84.002403 6409.350098 85.010201 22024.75 91.053703 82993.9375 95.048698 93123.34375 97.010201 2241284.25 103.053703 15405.019531 104.061699 3982.689941 105.044296 28091.939453 105.069397 8135.299805 109.010101 17060.720703 110.017998 42808.320312 111.025902 6853.160156 113.005096 3482.649902 115.053703 31816.080078 117.069397 21820.050781 121.010201 5412.419922 122.017998 6755.47998 123.025803 66730.460938 134.017899 8691.839844 135.025803 25305.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013935517 PEPMASS=224.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tiletamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1(CCCCC1=O)C1=CC=CS1 INCHI=InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3 INCHIAUX=QAXBVGVYDCAVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935517 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935517 SCANS=1736 44.979 159017.0625 46.0648 10432.900391 51.022598 34361.550781 53.0382 184357.4375 58.994701 17562.890625 65.0382 43038.941406 66.045998 12371.870117 67.053802 231939.765625 68.978996 37243.789062 70.994598 11136.259766 77.0382 41883.871094 78.045998 5412.339844 79.053802 86873.132812 85.0103 22583.859375 91.053902 59034.441406 95.048798 70251.070312 97.0103 1923283.25 103.053902 12139.450195 105.044403 20405.230469 105.069702 5753.080078 109.0103 13891.44043 110.018097 21248.240234 111.0261 5907.959961 113.005402 10341.049805 115.053902 22791.939453 117.069603 22398.470703 123.026001 95941.757812 134.018204 5973.0 135.026093 21123.109375 137.041794 9117.929688 147.665894 12528.549805 147.673401 21127.150391 147.683502 40495.640625 147.693207 33051.378906 147.703506 24301.480469 147.712204 8457.099609 151.057404 158339.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935518 PEPMASS=916.527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylosin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](O)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 INCHIAUX=WBPYTXDJUQJLPQ-VMXQISHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935518 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935518 SCANS=1737 52.917301 19671.400391 52.918598 23513.150391 52.919899 6369.359863 83.049004 2839.050049 101.059402 8846.490234 127.075104 11057.700195 132.1017 6144.089844 145.085602 12783.790039 154.6604 2539.919922 154.678207 3261.219971 174.112198 125161.117188 318.190704 6843.779785 END IONS BEGIN IONS TITLE=CCMSLIB00013935519 PEPMASS=916.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylosin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](O)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 INCHIAUX=WBPYTXDJUQJLPQ-VMXQISHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935519 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935519 SCANS=1738 43.017601 53200.53125 52.917198 9988.679688 52.9184 6030.060059 52.919899 7214.220215 83.048798 76361.421875 84.080498 7985.359863 88.075302 35394.230469 98.096001 28258.039062 99.0438 5367.939941 100.075302 12512.480469 101.059303 95566.8125 101.083199 6148.540039 114.091003 8958.730469 116.070297 25173.550781 127.075104 56824.230469 132.101593 71640.679688 145.085693 37197.859375 154.677597 5290.149902 156.101593 54811.578125 174.112198 581052.125 175.115402 10090.69043 232.1539 4458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013935520 PEPMASS=916.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylosin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](O)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 INCHIAUX=WBPYTXDJUQJLPQ-VMXQISHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935520 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935520 SCANS=1739 43.017601 89863.0625 52.917 11753.19043 52.918598 24991.330078 52.919601 6149.549805 55.053902 9520.30957 58.0648 16844.970703 59.048801 7898.470215 73.051903 9159.580078 81.069504 5577.089844 83.048798 102961.21875 84.080399 10046.919922 85.028099 5722.209961 85.064499 3791.030029 87.043701 8409.839844 88.075302 110871.9375 98.0961 41679.519531 100.075401 17525.480469 101.059402 54095.851562 101.083298 10357.780273 114.091003 19188.029297 115.0989 12140.639648 116.070297 43740.648438 126.091003 3846.600098 127.075104 18143.679688 132.101593 29817.300781 145.0858 4979.240234 156.1017 32504.630859 174.112305 130248.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013935521 PEPMASS=916.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylosin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](O)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 INCHIAUX=WBPYTXDJUQJLPQ-VMXQISHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935521 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935521 SCANS=1740 41.038399 8122.930176 43.0177 102428.84375 52.916801 12688.110352 52.917999 14442.69043 52.919399 15820.070312 55.054001 14300.400391 58.064899 21548.75 59.048901 11371.730469 70.064903 3742.5 73.052002 16532.310547 81.069603 6856.089844 83.048897 105640.820312 84.080498 7069.790039 85.028198 6282.47998 87.0438 9859.969727 88.075401 119178.9375 98.096199 27343.320312 100.075401 11887.269531 101.059502 21443.179688 101.083397 5200.75 114.091103 14815.959961 115.098999 7434.100098 116.070396 26226.949219 127.075302 4986.950195 132.101807 7988.709961 154.660004 3529.22998 156.101807 7163.02002 174.112396 17938.900391 END IONS BEGIN IONS TITLE=CCMSLIB00013935522 PEPMASS=916.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylosin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](O)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 INCHIAUX=WBPYTXDJUQJLPQ-VMXQISHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935522 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935522 SCANS=1741 41.038399 10806.780273 43.0177 115816.96875 44.049301 3715.530029 45.033298 5290.390137 52.917198 22245.160156 52.918598 8935.599609 52.919601 10672.959961 55.054001 19516.429688 58.064899 23223.970703 59.048901 10272.490234 70.064903 4514.779785 71.049004 3740.949951 73.052002 24234.929688 81.069702 8472.599609 83.048897 100349.5625 84.080498 5279.560059 85.028198 4019.219971 85.064598 3051.72998 87.0438 6281.240234 88.075401 100200.851562 98.096199 17996.5 100.0755 8696.490234 101.059502 6561.339844 114.091103 8708.950195 116.070396 9576.490234 154.660294 3386.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013935523 PEPMASS=916.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tylosin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](O)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 INCHIAUX=WBPYTXDJUQJLPQ-VMXQISHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935523 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935523 SCANS=1742 41.038399 10178.69043 43.0177 121425.242188 44.049301 4076.409912 45.033298 6155.47998 52.917099 19067.099609 52.918499 12563.730469 52.919701 12128.780273 55.054001 24636.480469 58.064899 22530.619141 59.048901 8111.910156 70.064903 6752.299805 71.049004 3058.780029 73.051903 35680.980469 79.053902 3906.790039 81.069603 5501.779785 83.048897 82307.898438 84.080597 4154.180176 85.028297 2906.300049 88.075401 72452.96875 98.0961 13023.730469 100.075401 6320.709961 114.091202 3818.22998 116.070099 2679.550049 154.660294 2714.689941 154.677902 3736.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013935524 PEPMASS=916.526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tylosin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@@](C)(O)[C@@H](O)[C@H](C)O1)O[C@@H]1[C@@H](C)O[C@@]([H])(O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)[C@H](O)[C@H]1N(C)C INCHI=InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 INCHIAUX=WBPYTXDJUQJLPQ-VMXQISHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935524 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935524 SCANS=1743 83.048798 215400.4375 84.080498 24346.710938 88.075401 200613.90625 98.096199 91976.140625 100.075401 42152.289062 101.059402 170145.078125 101.083199 20118.029297 114.091103 40938.058594 115.0989 24141.080078 116.070396 95787.1875 127.075104 104470.539062 132.101593 139286.765625 145.085602 77470.289062 147.695206 18609.849609 156.1017 117468.1875 174.112198 1252712.625 175.115494 22707.890625 318.191406 31533.25 407.242889 23059.480469 598.358521 29472.289062 772.446716 365657.40625 773.450317 39231.488281 916.52533 387121.0625 917.527527 50349.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013935525 PEPMASS=786.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifaximin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C2N=C2C=C(C)C=CN12 INCHI=InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 INCHIAUX=NZCRJKRKKOLAOJ-XRCRFVBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935525 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935525 SCANS=1744 52.917099 17884.039062 52.918598 12477.849609 52.919601 13021.19043 95.048897 2743.870117 95.085297 2192.399902 107.085297 6061.669922 109.064598 1939.390015 109.100998 1491.469971 111.079803 968.809998 121.100899 2105.840088 123.080299 5470.319824 125.095802 2639.040039 133.100906 618.849976 135.079895 1102.469971 137.095795 3910.179932 139.0755 767.419983 147.116501 1590.060059 151.075104 24605.880859 153.090897 1719.390015 154.659897 2252.280029 154.677307 1453.390015 155.106705 584.98999 159.116699 995.380005 161.0961 1633.189941 163.111603 10718.769531 165.127197 1542.709961 173.095901 3117.330078 173.132401 1017.77002 175.111496 2803.47998 177.127701 1017.340027 179.106506 13850.599609 181.123505 737.669983 191.106506 6773.970215 193.122604 1229.290039 201.127594 720.48999 209.117203 4826.540039 219.137802 1874.48999 271.169312 480.399994 297.185486 3611.409912 315.196014 3313.889893 362.1138 2090.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013935526 PEPMASS=786.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifaximin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C2N=C2C=C(C)C=CN12 INCHI=InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 INCHIAUX=NZCRJKRKKOLAOJ-XRCRFVBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935526 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935526 SCANS=1745 43.017799 2006.97998 52.916901 4988.77002 52.9184 4835.399902 52.919601 3790.159912 67.0541 1502.319946 69.033302 1754.550049 69.069702 2316.860107 81.069702 2835.969971 85.064499 1820.380005 91.054199 1459.810059 93.069603 8779.799805 95.048897 13129.919922 95.085297 28760.660156 97.064598 8289.75 105.069702 2978.22998 107.085297 28151.300781 109.064598 13183.299805 109.100998 8973.730469 111.0802 6892.609863 119.085297 7833.120117 121.064598 5065.390137 121.100998 10878.370117 123.0802 45922.320312 123.116699 1673.890015 125.095901 6901.049805 133.064697 1302.910034 133.100998 6525.930176 135.080307 16726.550781 135.116699 6649.740234 137.059692 1228.75 137.095901 9426.339844 137.132401 1817.630005 139.075104 3242.949951 145.100998 10083.839844 147.080399 1272.800049 147.116592 12030.549805 149.095993 2292.669922 151.075104 93740.078125 151.111893 1890.780029 152.078293 1355.369995 153.090805 12155.990234 154.660507 2745.320068 154.678207 1901.650024 157.101303 2504.409912 159.116699 6836.970215 161.095993 14804.089844 161.132004 1234.199951 163.111496 51552.171875 164.114899 1223.069946 165.127304 4653.75 171.116699 1920.920044 173.095993 11182.679688 173.132294 5904.660156 175.111603 10921.650391 175.147797 2251.100098 177.090805 2988.610107 177.127197 2544.340088 179.106506 18593.300781 181.122192 1751.609985 185.132401 3258.540039 191.1064 21720.650391 193.122192 4292.899902 201.127197 4849.140137 203.1427 2861.419922 209.116898 2472.870117 213.127594 1959.579956 219.137695 2737.679932 231.137894 3151.919922 297.184387 1481.910034 362.113586 3722.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013935527 PEPMASS=786.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifaximin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C2N=C2C=C(C)C=CN12 INCHI=InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 INCHIAUX=NZCRJKRKKOLAOJ-XRCRFVBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935527 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935527 SCANS=1746 41.038399 749.97998 43.0177 6094.930176 52.917 12063.009766 52.918201 12410.139648 52.919399 14813.650391 55.054001 2747.459961 57.033298 1826.01001 59.048901 229.220001 67.054001 6557.580078 69.033203 3359.050049 69.069603 4130.939941 71.049004 225.240005 77.038803 296.0 79.054001 3656.860107 81.069603 5878.660156 83.048798 1486.709961 83.085297 412.690002 85.064598 1798.140015 91.053902 6343.859863 93.063698 326.75 93.069603 15814.049805 95.048897 16475.509766 95.085297 60464.761719 96.0886 685.070007 97.028099 803.140015 97.064499 9040.519531 97.101097 222.410004 99.0438 506.079987 99.0802 268.549988 105.069702 11593.5 107.085297 37286.578125 109.064598 22914.009766 109.100998 8653.769531 111.043701 731.97998 111.0802 7014.490234 113.059601 1011.650024 117.069702 2048.060059 119.085297 11884.69043 121.064499 8190.470215 121.100998 11042.730469 123.0802 55844.238281 123.116699 1932.98999 124.083603 393.079987 125.059601 414.23999 125.095901 4959.189941 130.077499 981.76001 131.085297 2731.159912 133.064606 3125.679932 133.100906 10605.900391 135.0802 21001.179688 135.116592 6494.549805 136.084106 235.899994 137.059692 410.040009 137.095795 5471.390137 137.132401 941.460022 139.0755 857.090027 139.111694 659.960022 142.077896 374.839996 143.085205 2158.189941 144.093201 295.170013 145.100998 18920.939453 147.080307 1767.530029 147.116592 11581.69043 149.059402 585.849976 149.095901 3000.610107 151.075104 42930.488281 151.111801 1683.900024 152.078995 338.059998 153.090897 4605.339844 154.660599 2149.25 154.677902 1241.209961 157.100998 4102.310059 158.108093 286.940002 159.080399 1011.840027 159.116592 5013.180176 161.095993 12738.709961 161.132202 1011.909973 163.111496 41485.511719 164.115707 480.910004 165.127304 1425.069946 169.1008 227.440002 170.108597 470.700012 171.116592 2145.25 173.095993 6771.290039 173.132202 5169.299805 175.111603 6931.790039 175.148102 1150.349976 177.090805 1844.170044 177.127197 815.190002 179.106506 3103.709961 181.121597 238.979996 183.116302 1187.890015 185.095993 451.200012 185.132401 2428.159912 186.102707 367.970001 187.111694 337.200012 187.147797 403.170013 189.127197 589.820007 191.106506 7504.640137 193.122406 481.309998 195.116501 335.359985 197.132401 253.979996 199.111603 638.840027 201.127396 1582.069946 203.143402 765.789978 209.132904 559.340027 213.127197 1026.319946 231.136093 356.140015 347.101593 1026.339966 361.107605 389.109985 362.113892 3389.02002 708.479004 299.459991 END IONS BEGIN IONS TITLE=CCMSLIB00013935528 PEPMASS=786.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifaximin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C2N=C2C=C(C)C=CN12 INCHI=InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 INCHIAUX=NZCRJKRKKOLAOJ-XRCRFVBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935528 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935528 SCANS=1747 41.038399 1481.97998 43.017601 9641.200195 52.916401 1322.670044 52.917702 23840.330078 52.919201 14496.980469 55.017601 840.539978 55.054001 5130.470215 57.033199 1533.410034 65.038399 1085.170044 67.053902 13171.030273 69.033203 3859.780029 69.069603 5538.370117 71.048897 834.390015 77.0383 885.549988 79.053902 8457.129883 81.069603 8386.5 83.048897 2463.409912 83.085197 534.309998 85.064499 1213.680054 91.053902 14128.049805 93.069504 19092.210938 95.048798 18989.429688 95.085197 72241.828125 96.088501 644.72998 97.028198 923.599976 97.064499 8165.350098 103.053802 608.150024 105.069603 22628.210938 107.048897 629.109985 107.085197 38355.878906 108.056702 1092.119995 109.064499 24639.039062 109.100899 6865.060059 111.0438 601.130005 111.0802 5480.259766 115.054001 588.099976 117.069603 4123.580078 119.085197 14301.080078 121.064499 7232.799805 121.100899 8825.790039 123.0802 38795.738281 123.116402 1543.819946 125.095901 2999.23999 128.061707 530.76001 129.069702 928.97998 130.077301 2474.889893 131.085297 4011.0 133.064499 2898.47998 133.100906 10215.759766 135.080307 16063.370117 135.116592 4210.709961 137.095901 2880.919922 142.077698 1528.699951 143.085297 2794.0 144.093201 787.590027 145.100906 16219.849609 147.080307 1534.22998 147.116501 6439.02002 149.095901 2808.949951 151.075104 11862.519531 153.0905 965.669983 154.660797 3676.909912 154.678101 1770.689941 155.085205 790.950012 156.0923 850.710022 157.100906 3533.889893 158.108398 849.099976 159.080399 1145.380005 159.116592 2963.379883 160.088196 938.669983 161.095901 6500.209961 163.111496 25220.310547 170.108902 1381.939941 171.116501 1592.22998 173.095901 2968.389893 173.132294 2404.129883 175.111694 2190.139893 177.0905 568.73999 183.116699 886.099976 185.132202 858.5 191.1064 1816.900024 347.102386 1365.630005 362.114288 3102.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013935529 PEPMASS=786.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifaximin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C2N=C2C=C(C)C=CN12 INCHI=InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 INCHIAUX=NZCRJKRKKOLAOJ-XRCRFVBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935529 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935529 SCANS=1748 41.038399 2315.719971 43.017601 13369.830078 52.917 11870.549805 52.918301 15729.80957 52.919498 10910.110352 52.920399 475.160004 53.038502 512.72998 55.017601 919.539978 55.054001 7729.669922 57.033199 1576.459961 59.048901 631.840027 65.0383 1903.310059 67.053902 20910.330078 69.033203 4299.649902 69.069603 5011.97998 71.048897 635.27002 77.0383 1629.959961 79.053902 13387.429688 81.069603 9703.05957 83.048798 1772.680054 83.085197 432.179993 85.064598 567.830017 91.053902 24545.070312 93.069603 20074.859375 95.048897 20719.339844 95.085197 61840.671875 97.064499 5756.950195 103.053902 1046.869995 105.044502 615.070007 105.069603 31294.439453 107.048698 960.080017 107.085297 28939.230469 108.056702 2197.75 109.064598 21860.869141 109.100899 4058.389893 111.080101 3060.040039 115.053902 1763.849976 117.069702 5282.22998 119.060097 507.820007 119.085297 13944.089844 121.064598 5399.089844 121.100899 5509.470215 123.0802 21412.220703 123.116302 471.670013 125.095802 1117.26001 128.061905 1241.420044 129.069595 1835.910034 130.077499 3847.800049 131.085403 4013.649902 133.064499 1814.359985 133.100998 7289.259766 135.0802 8631.830078 135.116699 1409.23999 137.095901 1065.27002 141.069702 558.789978 142.077499 2362.77002 143.085297 3368.800049 144.093094 976.599976 145.064804 706.190002 145.100998 9072.19043 147.080399 951.219971 147.116699 2439.659912 147.661896 637.039978 147.672302 1076.640015 147.694107 1251.699951 147.704193 1094.130005 148.088104 821.51001 149.095901 1604.449951 151.075195 2511.699951 154.6604 3124.290039 154.677795 2701.939941 155.085403 950.98999 156.092896 1235.089966 157.100906 2344.060059 158.072205 485.910004 158.108398 679.210022 159.0802 842.299988 159.116806 1430.410034 160.087906 1042.589966 161.095993 2253.399902 163.111603 13320.19043 170.108597 1228.369995 171.116104 464.350006 173.095993 1221.430054 347.10321 670.059998 360.097504 406.48999 362.113708 1692.680054 END IONS BEGIN IONS TITLE=CCMSLIB00013935530 PEPMASS=786.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rifaximin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C2N=C2C=C(C)C=CN12 INCHI=InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 INCHIAUX=NZCRJKRKKOLAOJ-XRCRFVBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935530 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935530 SCANS=1749 41.038399 3518.689941 43.017601 14997.900391 51.0228 246.570007 52.916901 10407.740234 52.918201 20228.070312 52.919601 10858.209961 53.038399 1111.119995 55.017601 1348.969971 55.051498 245.059998 55.054001 12008.780273 57.033298 1085.810059 59.049 628.780029 65.0383 3188.669922 67.0504 401.040009 67.054001 29097.900391 69.033203 4118.060059 69.069603 3944.870117 71.049004 304.959991 77.0383 3163.51001 79.049301 318.179993 79.053902 17898.380859 81.069603 9485.410156 83.049004 1726.550049 85.064499 521.109985 91.053902 37546.871094 93.0634 239.619995 93.069603 18323.769531 95.048897 23860.220703 95.085197 44305.269531 96.052399 250.119995 96.088501 356.100006 97.064499 3918.959961 103.054001 2853.23999 105.044601 1282.170044 105.069603 34732.96875 107.049004 1454.540039 107.085297 18470.019531 108.056702 3485.459961 109.064598 18879.099609 109.100899 1936.880005 110.059601 590.5 111.0802 1684.599976 115.054001 3023.590088 116.061897 438.26001 117.069702 5276.200195 119.060097 706.650024 119.085297 11063.219727 121.064499 3826.639893 121.100899 2438.26001 123.0802 11161.740234 123.116501 325.230011 125.096001 275.019989 128.061905 2229.830078 129.069595 3522.120117 130.077499 4553.379883 131.085205 2958.080078 133.064697 1587.47998 133.1008 3845.060059 135.080307 4483.509766 135.116592 294.769989 141.069794 961.070007 142.077393 2671.01001 143.085297 2736.48999 144.093201 746.119995 145.064499 1231.699951 145.100998 4076.649902 146.072296 417.029999 147.080307 779.47998 147.116806 482.890015 147.674698 309.339996 147.696594 248.100006 148.088104 1615.01001 149.095993 667.070007 151.074997 326.980011 154.660507 2309.850098 154.678101 1518.390015 155.085297 1563.219971 156.093307 1349.170044 157.100906 989.200012 158.072296 590.179993 158.108597 389.529999 159.080002 828.559998 161.095901 314.98999 163.111496 6785.22998 165.069702 488.98999 170.108795 538.080017 220.098404 351.029999 248.094803 559.5 249.102203 266.970001 277.098602 665.450012 292.107605 614.049988 360.097809 302.820007 362.114685 237.339996 767.200073 333.23999 END IONS BEGIN IONS TITLE=CCMSLIB00013935531 PEPMASS=786.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rifaximin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C2N=C2C=C(C)C=CN12 INCHI=InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 INCHIAUX=NZCRJKRKKOLAOJ-XRCRFVBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935531 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935531 SCANS=1750 79.053902 12552.290039 81.069603 13505.660156 91.054001 27455.060547 93.069603 34083.550781 95.048798 40044.679688 95.085197 116657.773438 97.064499 17881.779297 105.069603 38445.46875 107.085297 81102.648438 109.064499 49178.789062 109.100899 19480.060547 111.0802 15125.709961 117.069603 6200.129883 119.085297 30061.580078 121.064499 17210.410156 121.100899 25298.730469 123.0802 106522.9375 125.095901 12092.910156 131.085205 5896.910156 133.064606 6036.350098 133.100906 22400.289062 135.0802 42915.898438 135.116592 15128.849609 137.095795 15938.269531 143.085297 5931.470215 145.100906 36832.691406 147.116592 24366.910156 147.661804 5738.060059 147.667099 12568.320312 147.673706 17794.890625 147.679001 9994.339844 147.695404 19872.140625 147.7034 20198.789062 147.710495 8504.200195 149.095795 7116.850098 151.075104 139125.34375 153.090698 17296.5 157.100906 9149.879883 159.116592 13446.990234 161.095901 30748.669922 163.111496 108616.09375 165.127106 7043.549805 173.095901 21084.689453 173.132202 12916.389648 175.111603 20606.320312 177.090698 5890.939941 179.1064 29172.189453 185.132401 7254.77002 191.1064 37490.878906 193.122101 6820.740234 201.127106 9646.049805 209.116898 5614.799805 219.137695 5687.799805 231.137802 5911.660156 297.184906 7379.830078 346.094513 6603.02002 347.102386 19966.449219 348.10849 5603.919922 360.098511 6018.720215 361.105713 15089.080078 362.113586 85290.671875 363.1185 6406.470215 466.176086 9485.540039 676.300293 12809.19043 694.310608 8826.929688 736.321411 41436.730469 754.331909 63695.429688 755.33429 6648.549805 768.347229 8620.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013935532 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydronandrolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C=C[C@@]21[H] INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=HFLHHQWDPZNOPI-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935532 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935532 SCANS=1751 133.100906 19666.349609 135.080093 27035.240234 159.0802 53881.378906 161.095703 47144.449219 255.174194 65178.78125 273.184814 3641825.5 274.188293 22707.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013935533 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydronandrolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C=C[C@@]21[H] INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=HFLHHQWDPZNOPI-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935533 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935533 SCANS=1752 81.069801 67128.703125 93.069801 179463.6875 95.085503 185680.015625 107.049103 55788.101562 107.085503 123906.796875 109.101196 65589.4375 119.085503 79392.726562 133.064804 77944.609375 133.101105 196226.484375 135.080399 329944.625 145.101105 85786.367188 159.080505 410482.25 161.0961 472444.0625 173.0961 85496.757812 255.174393 205765.0625 273.184906 1236101.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935534 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydronandrolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C=C[C@@]21[H] INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=HFLHHQWDPZNOPI-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935534 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935534 SCANS=1753 67.0541 118718.757812 79.0541 132544.5625 81.069702 159929.59375 83.049004 58295.539062 91.0541 210957.875 93.069702 401062.9375 95.085403 358502.53125 105.069801 184726.0 107.049004 154785.390625 107.085403 221671.21875 109.064697 104197.65625 109.101097 96261.710938 117.069801 125852.9375 119.085503 212497.90625 129.069901 60910.269531 131.085495 128776.976562 133.064697 162859.609375 133.101105 271332.53125 135.080399 828883.0 143.085495 95479.546875 145.101196 158097.765625 147.080399 74665.78125 159.080505 584599.4375 161.0961 864043.0 164.083206 81354.328125 173.0961 105520.898438 255.174606 76383.0 273.185303 162591.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013935535 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydronandrolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C=C[C@@]21[H] INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=HFLHHQWDPZNOPI-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935535 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935535 SCANS=1754 55.054001 57386.058594 67.054001 163611.1875 79.054001 221802.90625 81.069603 149959.46875 83.048897 75393.890625 91.054001 471157.46875 93.069702 320332.46875 95.048897 63641.210938 95.085297 216553.5625 105.069702 331453.59375 107.049004 217741.234375 107.085403 115471.773438 109.064598 86606.820312 115.0541 56483.03125 117.069702 246449.8125 119.085403 160293.828125 128.061905 79290.632812 129.069794 102823.632812 131.085403 151901.265625 133.064697 181756.125 133.101105 130373.5625 135.080307 580903.9375 141.069794 78634.15625 143.085495 96591.21875 145.101105 79867.859375 146.072601 69416.1875 147.080399 49367.878906 159.080505 308892.25 161.0961 440430.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013935536 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydronandrolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C=C[C@@]21[H] INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=HFLHHQWDPZNOPI-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935536 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935536 SCANS=1755 43.0177 43432.800781 55.0177 64015.359375 55.0541 96666.726562 65.038399 37731.738281 67.0541 205160.6875 77.038399 109615.601562 79.0541 335341.5 81.069702 132637.546875 83.049004 83259.828125 91.0541 816437.375 93.069801 213728.0625 95.049004 163338.453125 95.085403 114596.460938 103.0541 50326.089844 105.069801 472334.71875 107.049103 312941.78125 107.085503 62267.121094 109.064697 62487.359375 115.054199 187905.6875 116.061996 57750.449219 117.069901 324034.1875 119.085503 96403.25 121.064796 40420.480469 128.062103 198020.546875 129.069901 151055.171875 130.077805 38508.171875 131.049194 48910.308594 131.085602 121679.257812 132.057007 71454.59375 133.064804 164877.6875 133.101196 51217.980469 135.080505 307895.5625 141.070007 127604.679688 142.077805 32860.628906 143.085602 80843.539062 144.057098 64800.941406 145.064896 67353.007812 145.101105 31818.060547 146.072693 87069.71875 147.080505 45058.21875 155.085693 39116.851562 159.080597 132495.25 161.096298 161898.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013935537 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Dehydronandrolone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C=C[C@@]21[H] INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=HFLHHQWDPZNOPI-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935537 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935537 SCANS=1756 43.0177 50417.019531 55.0177 74797.960938 55.0541 105886.320312 65.038399 84322.09375 67.0541 176703.46875 77.038498 202033.515625 79.0541 376368.375 81.069801 80010.28125 83.049004 67226.28125 91.0541 959142.75 93.069801 117907.421875 95.049103 282658.875 103.054199 99966.25 105.069801 402662.8125 107.049103 316702.28125 115.054298 340870.875 116.062103 89314.398438 117.069901 260827.34375 128.062103 288516.4375 129.070007 147723.265625 131.049194 94939.039062 131.085602 60443.128906 132.057098 72728.640625 133.064896 102120.65625 135.080505 108942.960938 141.070007 122571.0625 144.057098 63008.460938 145.064896 89060.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013935538 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="6-Dehydronandrolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C=C[C@@]21[H] INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 INCHIAUX=HFLHHQWDPZNOPI-IZPLOLCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935538 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935538 SCANS=1757 51.022701 53902.820312 55.017601 42200.941406 55.054001 56785.230469 65.0383 94184.28125 67.053902 118017.976562 77.0383 209955.265625 79.053902 237370.5625 81.069603 89520.960938 83.048798 46164.96875 91.053902 603545.3125 93.069603 174743.65625 95.048897 197250.859375 95.085297 118725.601562 103.054001 77344.546875 105.044502 36738.75 105.069603 243815.15625 107.048897 196064.609375 107.085297 65376.25 109.064598 46971.46875 115.054001 266631.75 116.061798 45837.730469 117.069702 167673.3125 119.085403 86038.851562 127.0541 29207.029297 128.061905 196282.953125 129.069702 96450.1875 131.048996 57795.550781 131.085403 83993.4375 132.056793 40604.859375 133.064606 109260.3125 133.101105 84950.476562 135.080307 332570.65625 141.069794 96075.5625 143.085495 60498.25 144.057007 37369.148438 145.064804 62988.621094 145.101105 50834.671875 146.072495 36293.058594 147.080399 38043.261719 155.085495 33269.789062 159.080505 223109.8125 161.095993 318553.625 164.083099 27002.310547 173.0961 33502.558594 273.185913 45439.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013935539 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=18-Hydroxyspartioidine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@H](OC(=O)/C(CC1=C)=C/C)[C@@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+/t14-,15-,18+/m0/s1 INCHIAUX=SVCNNZDUGWLODJ-PVTAIOLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935539 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935539 SCANS=1758 52.917801 23975.349609 52.919701 23397.660156 120.080399 93639.671875 138.090897 15606.080078 154.661407 3515.47998 350.160004 2619366.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935540 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=18-Hydroxyspartioidine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@H](OC(=O)/C(CC1=C)=C/C)[C@@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+/t14-,15-,18+/m0/s1 INCHIAUX=SVCNNZDUGWLODJ-PVTAIOLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935540 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935540 SCANS=1759 80.049202 28533.570312 91.053902 43056.660156 93.069603 99664.820312 94.064796 143759.984375 96.080498 45660.730469 103.053902 40793.78125 108.080498 28799.429688 109.064499 27710.800781 110.0961 20025.75 118.064903 37734.558594 120.080498 1124405.5 121.064499 41093.660156 121.088303 17290.75 122.0961 85624.59375 138.091095 461682.84375 149.059494 39893.28125 274.144012 27084.359375 320.149506 28690.130859 322.1651 76771.796875 350.160187 872667.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013935541 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=18-Hydroxyspartioidine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@H](OC(=O)/C(CC1=C)=C/C)[C@@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+/t14-,15-,18+/m0/s1 INCHIAUX=SVCNNZDUGWLODJ-PVTAIOLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935541 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935541 SCANS=1760 67.054001 113885.023438 68.049202 101158.007812 77.0383 58516.671875 79.054001 97680.109375 80.049202 170384.8125 81.069603 69714.679688 82.064796 87668.226562 91.054001 299539.96875 93.069603 439799.96875 94.064903 588330.1875 95.048897 105217.15625 96.080498 247145.8125 103.054001 187294.03125 105.069603 55235.980469 106.064903 44284.878906 108.080498 169673.09375 109.064598 172102.265625 110.059799 55613.589844 110.096199 106652.59375 118.064903 148704.96875 120.080597 1611639.75 121.064598 177919.84375 121.088303 76988.0625 122.096199 186384.234375 138.091202 950049.125 149.059601 114784.351562 274.144104 54821.789062 322.165314 81038.40625 350.1604 100668.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935542 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=18-Hydroxyspartioidine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@H](OC(=O)/C(CC1=C)=C/C)[C@@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+/t14-,15-,18+/m0/s1 INCHIAUX=SVCNNZDUGWLODJ-PVTAIOLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935542 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935542 SCANS=1761 53.038399 51745.550781 65.038399 54990.238281 67.054001 283274.96875 68.049202 192772.640625 77.0383 157231.328125 79.054001 211854.796875 80.049202 313313.25 81.057098 62485.300781 81.069603 166584.40625 82.064903 154784.265625 91.054001 589370.875 93.057098 52930.820312 93.069702 477824.65625 94.064903 793065.3125 95.048897 280975.21875 96.080597 310905.125 103.054001 239360.703125 105.069702 68102.226562 106.064903 76553.382812 107.0728 63985.96875 108.080597 220572.1875 109.064598 247069.015625 110.059898 72489.4375 110.096298 105097.671875 118.065002 178092.484375 120.080597 844264.625 121.064598 158281.625 121.088402 50970.769531 122.096298 109472.648438 138.091202 442958.03125 149.059692 58461.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013935543 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=18-Hydroxyspartioidine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@H](OC(=O)/C(CC1=C)=C/C)[C@@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+/t14-,15-,18+/m0/s1 INCHIAUX=SVCNNZDUGWLODJ-PVTAIOLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935543 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935543 SCANS=1762 53.038399 83907.25 55.054001 45948.929688 65.038399 120506.898438 67.041496 81161.429688 67.054001 355988.46875 68.049301 220315.40625 77.038399 254698.453125 79.0541 276955.90625 80.049301 386823.9375 81.057098 83348.101562 81.069702 181511.765625 82.064903 147229.765625 91.0541 686922.0625 92.049301 55784.0 93.057198 102788.117188 93.069702 279783.4375 94.065002 704757.0 95.049004 441217.5 96.044296 52892.46875 96.080597 187838.671875 103.0541 199912.984375 105.044601 51503.550781 105.057198 53545.769531 105.069801 54929.660156 106.065002 106951.070312 107.049004 45975.96875 107.072899 56630.898438 108.080704 155808.625 109.064697 155167.9375 110.059898 62229.25 110.096298 51824.820312 118.065002 156420.203125 120.080704 422764.84375 121.064697 62992.699219 122.096298 49707.328125 138.091293 115299.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013935544 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=18-Hydroxyspartioidine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@H](OC(=O)/C(CC1=C)=C/C)[C@@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+/t14-,15-,18+/m0/s1 INCHIAUX=SVCNNZDUGWLODJ-PVTAIOLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935544 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935544 SCANS=1763 41.038399 44110.648438 51.022701 63264.398438 53.038399 119442.242188 55.054001 49346.628906 65.038399 194662.546875 67.041397 113093.179688 67.054001 338007.375 68.049202 213829.703125 77.0383 317444.84375 79.054001 286296.46875 80.049202 404773.09375 81.057098 76745.03125 81.069603 130175.976562 82.064903 116458.257812 91.054001 650056.3125 92.049301 53085.691406 93.057098 132422.296875 93.069702 127491.453125 94.064903 526262.125 95.048897 539748.0 96.044197 64554.710938 96.080597 86347.40625 103.054001 139759.46875 105.044601 61027.609375 105.057098 50503.78125 106.065002 119554.507812 108.080597 104997.296875 109.064598 66215.3125 110.059898 46983.761719 118.065002 124749.328125 120.080597 210619.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935545 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="18-Hydroxyspartioidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@H](OC(=O)/C(CC1=C)=C/C)[C@@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+/t14-,15-,18+/m0/s1 INCHIAUX=SVCNNZDUGWLODJ-PVTAIOLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935545 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935545 SCANS=1764 51.022701 50521.5 53.0383 65671.726562 65.0383 119681.429688 67.041397 69523.882812 67.053902 198616.34375 68.049202 147500.65625 77.0383 232425.59375 79.053902 184921.703125 80.049202 295765.84375 81.056999 47140.539062 81.069603 96418.523438 82.064796 96014.3125 91.053902 467446.875 92.049202 37048.71875 93.056999 82591.257812 93.069603 252178.71875 94.064796 514810.9375 95.048798 324781.125 96.044098 35214.96875 96.080498 147273.25 103.054001 148635.515625 105.044502 41555.109375 105.057098 35232.871094 105.069603 40714.769531 106.064903 85517.078125 107.072701 37967.871094 108.080498 131048.78125 109.064598 118516.929688 110.059799 51678.601562 110.096199 56382.660156 118.064903 136587.78125 120.080498 745836.4375 121.064499 90653.109375 121.088303 31837.550781 122.096199 83471.421875 138.091202 400216.53125 149.059601 51495.761719 274.144104 59298.199219 320.149689 40641.109375 322.165314 174108.328125 350.160492 328649.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013935546 PEPMASS=342.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)O)C(C)C)[C@@H]21 INCHI=InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 INCHIAUX=RKDOFSJTBIDAHX-CYHLAULCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935546 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935546 SCANS=1765 46.984798 2196.639893 47.362301 2717.780029 50.296799 2690.350098 52.382599 2587.679932 52.917999 27780.119141 52.919899 11869.450195 57.306702 2510.540039 60.342602 2122.629883 70.037498 2171.129883 70.4394 2273.540039 79.135696 2666.98999 89.734703 2449.48999 97.751999 2436.719971 103.1828 3213.709961 120.080704 2519885.75 120.565598 2892.639893 122.605103 2548.77002 124.075699 18401.269531 127.042999 3020.699951 128.594193 2200.159912 133.145203 2456.0 136.076096 3786.199951 138.091705 19621.099609 140.279404 2408.72998 142.850494 2720.590088 154.663406 2605.959961 154.676498 4061.379883 162.0914 59043.25 175.592194 2358.850098 175.899902 2525.76001 180.102005 2720346.0 186.478302 2282.800049 188.492996 2495.899902 198.112503 56274.980469 258.22821 2537.070068 263.964508 3124.810059 274.75531 2868.22998 319.326813 2679.780029 324.430298 2864.030029 342.191193 3477989.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935547 PEPMASS=342.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)O)C(C)C)[C@@H]21 INCHI=InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 INCHIAUX=RKDOFSJTBIDAHX-CYHLAULCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935547 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935547 SCANS=1766 43.017899 14696.910156 52.917 2363.889893 52.918098 2035.170044 52.9193 1979.26001 73.064697 16994.230469 77.038597 3484.659912 79.054199 10304.480469 80.0494 9627.30957 82.065002 8346.219727 91.054199 11428.610352 93.069801 29304.099609 94.065002 100792.296875 103.054199 19553.050781 104.049004 2341.090088 105.057602 8120.160156 106.065201 2731.689941 108.080704 43587.550781 110.059799 2117.669922 117.091202 3436.340088 118.0653 19699.330078 119.073097 18200.779297 119.756599 7000.330078 120.080803 9894007.0 120.406197 6609.819824 121.088501 51259.011719 124.075699 104417.242188 136.075806 88164.367188 138.0914 171244.9375 162.091507 222048.765625 180.102097 1600710.25 181.110001 55765.949219 182.118195 3949.360107 198.112793 231087.84375 252.160095 9102.339844 298.164795 2343.699951 342.191986 133422.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935548 PEPMASS=342.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)O)C(C)C)[C@@H]21 INCHI=InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 INCHIAUX=RKDOFSJTBIDAHX-CYHLAULCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935548 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935548 SCANS=1767 42.033699 16816.550781 43.0177 71764.640625 52.917599 8016.180176 52.9188 11816.610352 52.9198 6685.779785 53.038601 7419.040039 55.0541 7829.870117 65.038597 8898.330078 67.041603 7021.419922 67.0541 12444.769531 68.0494 14273.650391 71.085503 5664.569824 73.064697 33281.410156 77.038498 26654.919922 79.0541 80777.5625 80.049301 107528.390625 81.069801 9566.55957 82.065002 32459.179688 86.059898 12020.700195 91.0541 116854.203125 92.0494 30647.740234 93.057198 10791.400391 93.069801 227636.765625 94.065002 472048.40625 95.049004 35962.789062 95.0728 24934.550781 96.080597 16257.429688 103.054199 167806.0625 104.049103 5822.310059 105.057297 67373.117188 106.065102 27952.699219 108.080704 108812.117188 109.064903 6009.22998 110.059998 46390.851562 110.096298 9235.209961 112.075798 15260.379883 118.065201 142793.203125 119.073097 117776.992188 119.755997 9480.769531 120.080803 10160420.0 120.406998 11442.480469 121.088501 295162.375 122.096298 10926.049805 124.075699 61617.238281 128.070602 28434.269531 136.075806 104974.429688 138.0914 279461.25 162.091507 143100.90625 180.102097 135173.015625 181.110001 57247.898438 182.118301 5665.240234 192.138504 5507.680176 198.112793 448512.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935549 PEPMASS=342.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)O)C(C)C)[C@@H]21 INCHI=InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 INCHIAUX=RKDOFSJTBIDAHX-CYHLAULCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935549 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935549 SCANS=1768 42.033699 47523.449219 43.0177 126262.109375 52.919102 16063.280273 53.038399 30477.400391 55.054001 13786.629883 65.038399 44695.179688 67.041397 43738.96875 67.054001 46322.550781 68.049202 60304.089844 73.064598 28377.240234 77.0383 111826.859375 79.054001 178875.984375 80.049202 371553.71875 81.069603 24845.550781 82.064903 62881.308594 86.059799 54882.058594 91.054001 380586.09375 92.049301 120715.3125 93.057098 54488.269531 93.069702 495188.40625 94.064903 812546.8125 95.048897 173478.71875 95.072701 72986.703125 96.044098 21647.349609 96.080498 52910.660156 103.054001 380417.625 104.049301 21418.349609 105.044502 18216.669922 105.057098 228600.140625 106.065002 59943.289062 108.080597 197063.8125 109.064697 14929.179688 110.059799 169068.046875 110.096199 32458.769531 112.0755 42721.601562 117.057297 12531.849609 118.065002 349206.46875 119.072899 228512.84375 120.080597 6551505.5 121.088402 284671.25 124.0756 13147.410156 128.070496 59823.179688 136.075607 47593.039062 138.091202 286409.375 156.102005 17779.019531 162.091293 30832.859375 198.112503 286773.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935550 PEPMASS=342.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)O)C(C)C)[C@@H]21 INCHI=InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 INCHIAUX=RKDOFSJTBIDAHX-CYHLAULCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935550 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935550 SCANS=1769 42.033798 61983.171875 43.017799 163135.390625 53.038601 67828.429688 65.038597 139899.765625 67.041603 93811.226562 67.054199 104789.75 68.0495 128812.820312 77.038597 244399.984375 79.054199 201714.8125 80.0495 678626.625 81.069901 50133.910156 82.065201 89863.710938 86.060097 90284.953125 91.054298 649839.375 92.049599 208076.6875 93.057404 124219.9375 93.07 484555.59375 94.065201 958630.25 95.049202 397946.125 95.072998 71442.007812 96.044502 57793.921875 96.080902 77529.828125 103.054398 419456.375 104.049599 53280.789062 105.057503 388531.28125 106.0653 72262.210938 108.080902 214337.171875 110.060204 276597.9375 118.065399 475380.75 119.073196 227767.546875 120.081001 3531939.5 121.088799 121794.53125 138.091705 183788.3125 198.113205 75642.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013935551 PEPMASS=342.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)O)C(C)C)[C@@H]21 INCHI=InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 INCHIAUX=RKDOFSJTBIDAHX-CYHLAULCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935551 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935551 SCANS=1770 42.033699 60091.570312 43.0177 193564.203125 51.0228 53051.121094 53.038399 116740.21875 65.038399 256830.46875 67.041496 127235.0625 67.054001 156937.859375 68.049301 175235.59375 77.038399 349889.875 79.0541 176950.125 80.049301 801345.875 81.069702 51214.679688 82.065002 90030.148438 86.059898 87397.421875 91.0541 731921.6875 92.049301 229247.953125 93.057198 186902.6875 93.069801 319377.40625 94.065002 919331.4375 95.049004 561324.875 96.044296 92500.75 96.080597 65712.460938 103.0541 305362.28125 104.0494 107807.507812 105.044601 62189.949219 105.057198 413697.46875 106.065002 71546.007812 108.080704 151229.40625 110.059898 276209.625 117.057198 61616.519531 118.065102 497163.6875 119.072899 158247.875 120.080704 1761392.875 138.0914 73326.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935552 PEPMASS=342.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="7-O-Acetylintermedine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@@H](C)O)C(C)C)[C@@H]21 INCHI=InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 INCHIAUX=RKDOFSJTBIDAHX-CYHLAULCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935552 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935552 SCANS=1771 53.038399 76099.992188 65.0383 180151.84375 67.041397 81596.34375 67.054001 92200.320312 68.049202 111975.578125 77.0383 261755.015625 79.054001 130908.851562 80.049202 525851.8125 82.064903 60248.660156 91.054001 468337.59375 92.049202 138066.046875 93.057098 131366.875 93.069702 286586.15625 94.064903 717677.8125 95.048897 302393.5 103.054001 249571.125 104.049301 100338.617188 105.057098 257324.796875 108.080597 136934.078125 110.059898 169621.0625 118.065002 373417.4375 119.072899 152953.390625 120.080597 5259845.0 121.088402 151037.734375 138.091293 189008.546875 162.0914 65926.320312 180.102005 72658.296875 198.112701 299712.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935553 PEPMASS=358.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14+,15+,17+,18?/m0/s1 INCHIAUX=QWPMHHBRYYAMCN-KQKJURRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935553 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935553 SCANS=1772 52.9184 24049.730469 52.9198 15051.900391 180.101395 16246.240234 214.1073 91595.507812 358.18631 4590441.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935554 PEPMASS=358.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14+,15+,17+,18?/m0/s1 INCHIAUX=QWPMHHBRYYAMCN-KQKJURRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935554 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935554 SCANS=1773 93.057198 49490.449219 101.0597 45370.578125 108.080704 77789.40625 109.064697 44974.75 118.065102 69090.46875 119.072899 166700.171875 120.080704 180312.8125 121.0886 98219.75 136.075699 168318.171875 137.083496 496183.375 154.086304 152829.546875 178.086395 274393.0 179.094193 75329.742188 180.102005 716529.4375 197.104797 238661.4375 214.107498 1564167.75 268.154602 72705.296875 314.160309 53695.738281 358.18631 1227064.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935555 PEPMASS=358.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14+,15+,17+,18?/m0/s1 INCHIAUX=QWPMHHBRYYAMCN-KQKJURRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935555 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935555 SCANS=1774 43.017799 98539.726562 68.0494 92626.039062 73.064697 120233.9375 80.0494 127481.796875 81.069801 164663.828125 84.044296 147146.375 93.057297 347863.53125 94.065102 220574.0625 101.0597 647258.0625 106.065102 481295.15625 108.080803 278371.21875 109.064796 132783.765625 111.067902 112974.75 118.065201 251019.953125 119.072998 526939.4375 120.080803 546973.5625 121.0886 96825.320312 136.075806 523758.78125 137.083603 1735361.375 154.086395 316105.59375 178.086502 449945.5 180.102005 1446921.75 197.104904 226342.09375 214.107605 2160151.5 358.18631 96697.476562 END IONS BEGIN IONS TITLE=CCMSLIB00013935556 PEPMASS=358.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14+,15+,17+,18?/m0/s1 INCHIAUX=QWPMHHBRYYAMCN-KQKJURRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935556 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935556 SCANS=1775 43.017799 275718.75 55.054199 68095.546875 68.0494 172470.625 73.064697 99829.570312 79.054199 137325.8125 80.0494 323591.09375 81.069801 261575.59375 82.065102 104576.671875 83.049103 137727.53125 84.044296 266613.875 91.054199 133963.046875 93.057297 649341.0 94.065102 561834.25 101.0597 1363609.0 106.065102 1210046.25 108.080803 436164.0 109.064796 123890.273438 110.060097 92338.960938 111.067902 424682.40625 118.065201 437587.53125 119.072998 483480.65625 120.080803 707263.4375 124.075798 103862.257812 136.075806 744776.3125 137.083603 1128207.0 154.086395 212830.21875 178.086502 181053.84375 180.102097 524567.0 197.104904 73503.632812 214.107605 717547.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935557 PEPMASS=358.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14+,15+,17+,18?/m0/s1 INCHIAUX=QWPMHHBRYYAMCN-KQKJURRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935557 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935557 SCANS=1776 43.0177 463516.5625 55.0541 89779.40625 67.041496 100128.148438 67.054001 83284.523438 68.049301 216581.5625 79.0541 195770.421875 80.049301 705767.375 81.069702 227770.40625 82.064903 127107.367188 83.049004 142304.828125 84.044197 259448.59375 91.0541 207619.96875 92.049301 117413.96875 93.057198 747614.0 94.065002 825345.0 95.049004 87055.78125 96.044296 85827.6875 101.059601 956929.25 106.065002 1241698.0 108.080704 488188.9375 109.064697 68335.773438 110.059898 120508.140625 111.067802 477782.8125 118.065102 595893.1875 119.072899 308673.28125 120.080704 646401.5625 124.075699 90844.570312 136.075699 616276.0 137.083496 343137.5 154.086304 89113.90625 180.102005 89583.242188 214.107605 102818.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013935558 PEPMASS=358.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetylintermedine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14+,15+,17+,18?/m0/s1 INCHIAUX=QWPMHHBRYYAMCN-KQKJURRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935558 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935558 SCANS=1777 41.038399 41512.171875 43.0177 564363.0 53.038399 88251.1875 55.0541 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ORGANISM=WFSR-LIBRARY NAME="7-O-Acetylintermedine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14+,15+,17+,18?/m0/s1 INCHIAUX=QWPMHHBRYYAMCN-KQKJURRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935559 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935559 SCANS=1778 53.038502 55919.03125 55.0541 51559.058594 65.038498 86642.890625 66.046303 58013.089844 67.041603 99205.976562 67.0541 71337.53125 68.0494 146677.421875 73.064697 58312.238281 77.038498 71136.40625 79.0541 153408.25 80.0494 687604.0625 81.069801 141513.640625 82.065002 94552.03125 83.049103 78423.1875 84.044296 159606.53125 91.054199 200239.125 92.0494 148118.265625 93.057297 491441.125 94.065102 511475.3125 95.049103 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INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14-,15-,17-,18?/m1/s1 INCHIAUX=QWPMHHBRYYAMCN-XZRMCTMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935560 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935560 SCANS=1779 52.917 16580.099609 52.918098 12802.139648 52.919498 25103.279297 180.102097 17626.339844 214.107407 76775.578125 358.18631 3840286.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935561 PEPMASS=358.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetyllycopsamine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14-,15-,17-,18?/m1/s1 INCHIAUX=QWPMHHBRYYAMCN-XZRMCTMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935561 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935561 SCANS=1780 108.080803 64168.941406 118.065201 60600.871094 119.072998 139282.625 120.080803 185466.0 121.0886 83159.140625 136.075806 149110.09375 137.083603 401714.0 154.086395 143721.375 178.086502 243152.84375 179.094299 64086.191406 180.102097 675068.3125 197.104904 189624.953125 214.107605 1344369.0 268.154694 53046.839844 358.186493 1045876.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935562 PEPMASS=358.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetyllycopsamine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14-,15-,17-,18?/m1/s1 INCHIAUX=QWPMHHBRYYAMCN-XZRMCTMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935562 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935562 SCANS=1781 43.017899 92997.789062 68.0494 80837.078125 73.064697 116089.367188 80.0495 114701.851562 81.069901 144280.359375 84.044403 127284.257812 93.057297 320264.625 94.065102 208446.65625 101.0597 632823.5 106.065201 410967.0625 108.080803 243067.578125 109.064796 116066.6875 111.067902 94313.070312 118.065201 223178.296875 119.073097 444217.84375 120.080803 502693.3125 121.088699 82638.25 136.075897 462510.3125 137.083694 1414627.875 154.086502 283502.1875 178.086502 408337.5 180.102097 1399166.875 197.104996 182041.6875 214.107697 1837135.625 358.186615 89139.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935563 PEPMASS=358.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetyllycopsamine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14-,15-,17-,18?/m1/s1 INCHIAUX=QWPMHHBRYYAMCN-XZRMCTMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935563 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935563 SCANS=1782 43.017799 263061.5625 55.054199 62085.558594 68.0494 145647.859375 73.064796 99017.726562 79.054199 115309.882812 80.0494 288440.125 81.069901 225480.84375 82.065102 90695.898438 83.049103 121159.0625 84.044403 226351.484375 91.054199 115070.28125 93.057297 607992.125 94.065102 517886.21875 101.059799 1330145.875 106.065201 1027144.875 108.080803 384048.96875 109.064796 106836.453125 110.060097 79243.421875 111.067902 352012.71875 118.065201 391515.75 119.073097 401886.96875 120.080803 638483.25 124.075798 92558.96875 136.075897 658876.125 137.083694 931734.5 154.086502 173581.15625 178.086502 169614.765625 180.102097 501343.9375 197.104904 62045.621094 214.107697 601893.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935564 PEPMASS=358.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetyllycopsamine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14-,15-,17-,18?/m1/s1 INCHIAUX=QWPMHHBRYYAMCN-XZRMCTMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935564 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935564 SCANS=1783 43.0177 423613.90625 55.054001 76194.539062 67.041397 88671.289062 67.054001 75059.703125 68.049301 186632.171875 79.054001 169382.3125 80.049301 587326.0 81.069702 198570.671875 82.064903 107204.0 83.048897 120783.59375 84.044197 215265.6875 91.0541 171915.703125 92.049301 108496.03125 93.057098 680483.0625 94.064903 725699.0625 95.048897 75115.929688 96.044197 74516.523438 101.059502 876248.0625 106.065002 1053408.25 108.080597 416338.8125 109.064697 59680.058594 110.059898 100032.140625 111.067703 386992.375 118.065002 506296.25 119.072899 259571.359375 120.080597 568577.4375 124.0756 78335.34375 136.075699 528192.8125 137.083496 278041.53125 154.086304 72380.367188 180.102005 82590.546875 214.107605 88623.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935565 PEPMASS=358.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-O-Acetyllycopsamine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14-,15-,17-,18?/m1/s1 INCHIAUX=QWPMHHBRYYAMCN-XZRMCTMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935565 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935565 SCANS=1784 41.038502 34870.941406 43.0177 511257.28125 53.038399 75751.476562 55.0541 89307.007812 65.038399 99465.882812 66.046204 93128.242188 67.041496 144479.546875 67.0541 101694.023438 68.049301 187863.984375 77.038399 63899.640625 79.0541 190228.8125 80.049301 946584.625 81.057098 51295.730469 81.069702 122289.25 82.065002 116779.109375 83.049004 86912.523438 84.044197 159006.5625 91.0541 228102.5625 92.0494 196749.921875 93.057198 583501.3125 93.069603 44655.171875 94.065002 723786.125 95.049004 119559.773438 96.044296 83740.726562 101.059601 354352.09375 103.0541 33058.429688 106.065002 812092.9375 108.080704 325118.78125 110.059898 103340.679688 111.067802 204576.6875 117.057198 80489.078125 118.065102 509569.9375 119.072899 148155.21875 120.080704 366191.25 124.075699 42281.519531 136.075699 300218.125 137.083496 56310.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013935566 PEPMASS=358.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="7-O-Acetyllycopsamine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1CC[N+]2(O)CC=C(COC(=O)[C@](O)([C@@H](C)O)C(C)C)[C@H]12 INCHI=InChI=1S/C17H28NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22-23H,6-9H2,1-4H3/q+1/t11-,14-,15-,17-,18?/m1/s1 INCHIAUX=QWPMHHBRYYAMCN-XZRMCTMKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935566 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935566 SCANS=1785 65.038498 81160.742188 67.041603 89599.671875 67.0541 61915.679688 68.0494 123838.65625 73.064697 58506.960938 77.038498 60112.308594 79.0541 134037.734375 80.0494 593816.125 81.069801 126526.09375 82.065102 81409.75 83.049103 73925.953125 84.044296 144281.21875 91.054199 171514.203125 92.0494 130101.539062 93.057297 459588.84375 94.065102 470728.40625 95.049103 76561.59375 96.044296 60743.25 101.0597 587190.25 106.065102 698094.375 108.080704 277808.3125 109.064796 66070.539062 110.060097 78315.046875 111.067902 199072.65625 117.057297 63311.890625 118.065201 412226.625 119.072998 278296.15625 120.080803 441451.1875 136.075806 431143.0625 137.083603 682505.6875 154.086395 162949.546875 178.086502 218534.984375 180.102097 729586.125 197.104904 128157.140625 214.107605 1301294.625 358.186493 356558.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935567 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)[C@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?/m0/s1 INCHIAUX=HRSGCYGUWHGOPY-WWUAHEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935567 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935567 SCANS=1786 52.919102 21827.830078 55.0541 47007.128906 83.049004 147843.203125 120.080597 2607626.5 138.091202 28954.210938 220.133194 1247226.875 336.180511 46528.289062 398.217285 980702.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935568 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)[C@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?/m0/s1 INCHIAUX=HRSGCYGUWHGOPY-WWUAHEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935568 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935568 SCANS=1787 52.9188 3376.310059 52.919998 3748.97998 53.038502 4801.509766 55.054001 318596.5625 55.057201 3028.47998 80.049202 3258.459961 83.048897 726817.3125 93.069702 7085.720215 94.064903 23531.640625 103.054001 5012.839844 105.057297 2701.969971 108.080704 9129.679688 118.0653 6061.25 119.073502 3269.629883 119.755096 7421.709961 120.080597 6687672.0 120.4077 7659.27002 121.088203 7276.759766 136.075806 5559.290039 138.091202 91002.039062 154.662506 4899.439941 156.102295 2904.879883 174.127808 31475.400391 202.122803 15437.599609 220.133301 349201.4375 221.141098 8389.429688 238.143997 48649.898438 254.139099 8628.860352 336.180603 13446.139648 398.217712 15959.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013935569 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)[C@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?/m0/s1 INCHIAUX=HRSGCYGUWHGOPY-WWUAHEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935569 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935569 SCANS=1788 42.033798 4780.140137 43.0177 6213.240234 52.917301 7252.339844 52.918098 5796.169922 52.919102 8957.410156 52.919899 6981.72998 53.038502 15255.209961 55.0541 633522.25 55.058701 7054.97998 59.049 10317.820312 68.049599 2469.300049 77.038498 8141.359863 79.0541 24674.400391 80.049301 34706.390625 83.049004 751799.1875 91.0541 32037.759766 92.0495 6979.069824 93.069702 66672.96875 94.065002 62372.46875 95.049004 10159.580078 95.072601 4557.22998 96.080399 3121.959961 103.0541 48248.28125 105.057404 21398.160156 106.064903 6209.279785 108.080704 31470.359375 110.059998 13234.860352 118.065201 37288.78125 119.073097 9401.160156 119.755798 8559.719727 120.080803 6122900.5 120.406898 7710.990234 121.088501 57630.128906 122.096397 15615.540039 136.075806 8879.410156 138.0914 91247.820312 146.096497 2523.659912 154.676697 2791.949951 156.102295 10917.980469 159.104599 2647.5 174.127899 40238.019531 220.133698 16104.480469 221.141205 11974.820312 222.148895 3675.330078 238.144302 82253.09375 254.139099 2734.679932 END IONS BEGIN IONS TITLE=CCMSLIB00013935570 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)[C@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?/m0/s1 INCHIAUX=HRSGCYGUWHGOPY-WWUAHEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935570 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935570 SCANS=1789 41.038502 2817.98999 42.0336 16898.800781 43.017601 12786.910156 51.0229 4282.629883 52.917198 7033.700195 52.918201 5614.629883 52.918999 11256.730469 52.919899 6248.290039 53.038399 31902.470703 54.0336 2694.679932 55.054001 770743.375 55.057301 2474.590088 55.0588 9295.459961 59.048901 14899.530273 65.038399 13988.629883 67.041397 7198.399902 67.053902 10901.820312 68.049202 17931.580078 71.049004 3743.830078 77.0383 37692.121094 79.053902 75788.023438 80.049202 133334.734375 81.057198 2807.040039 81.069801 2495.600098 82.064796 10705.540039 83.048798 419593.75 91.053902 130225.648438 92.049202 37295.269531 93.057098 9870.629883 93.069603 195618.015625 94.064903 97969.898438 94.076897 3052.929932 95.048798 57950.949219 95.072601 13689.879883 96.044197 3076.120117 96.080498 20107.230469 103.053902 143719.265625 104.049202 5028.839844 105.044601 6628.589844 105.057098 86312.21875 105.069603 2529.47998 106.064903 17308.550781 108.080498 51418.21875 110.059799 64377.300781 110.0961 6612.560059 117.057297 4526.22998 118.064903 112310.867188 119.0728 29540.599609 119.755402 6592.589844 120.080498 4435746.5 120.407204 6192.939941 121.088303 62070.96875 122.0961 24169.230469 136.0755 7348.359863 138.091202 122298.6875 146.096298 4801.640137 154.663406 2314.639893 154.677307 3060.560059 156.101807 15835.290039 159.104294 5500.549805 168.101898 3463.459961 174.127594 15302.799805 238.143707 44681.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013935571 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)[C@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?/m0/s1 INCHIAUX=HRSGCYGUWHGOPY-WWUAHEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935571 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935571 SCANS=1790 42.0336 24284.419922 53.038399 49084.308594 55.054001 734688.25 65.0383 44598.929688 67.054001 33111.179688 68.049202 35036.621094 77.0383 89094.453125 79.054001 102606.757812 80.049202 255944.96875 82.064796 22744.410156 83.048897 206635.40625 91.054001 248756.546875 92.049202 83585.296875 93.056999 24281.679688 93.069603 239878.65625 94.064903 136107.515625 95.048897 145052.265625 96.080498 40867.5 103.054001 194808.28125 105.057098 172750.5625 106.064903 24695.529297 108.080597 57755.671875 110.059799 128346.75 118.064903 186655.84375 119.0728 46760.019531 120.080597 2682618.0 121.088303 25845.169922 138.091202 87575.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013935572 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)[C@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?/m0/s1 INCHIAUX=HRSGCYGUWHGOPY-WWUAHEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935572 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935572 SCANS=1791 42.0336 28970.669922 51.022701 21415.240234 53.038399 74862.007812 55.054001 659367.1875 65.0383 98723.15625 67.041397 22930.890625 67.054001 59910.828125 68.049202 50621.621094 77.0383 148218.765625 79.054001 107195.257812 80.049202 347565.71875 82.064903 34911.75 83.048897 97947.59375 91.054001 325149.6875 92.049202 116699.953125 93.057098 46967.691406 93.069603 202506.171875 94.064903 161696.90625 95.048897 233872.625 96.044197 19707.089844 96.080597 43931.878906 103.054001 179720.4375 104.049301 42256.589844 105.044403 28404.720703 105.057098 228640.59375 106.064903 27403.349609 108.080498 48331.511719 110.059799 157294.875 117.057098 21297.699219 118.064903 212544.703125 119.0728 49645.25 120.080597 1438653.5 138.091202 37188.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013935573 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Echimidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)[C@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?/m0/s1 INCHIAUX=HRSGCYGUWHGOPY-WWUAHEMZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935573 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935573 SCANS=1792 53.038399 41845.78125 55.054001 424846.40625 65.038399 63414.71875 67.054001 28492.689453 68.049301 28146.199219 77.0383 116031.226562 79.054001 65507.238281 80.049202 205015.5625 82.064903 22820.269531 83.048897 363399.09375 91.054001 194944.125 92.049301 69135.421875 93.057098 28657.539062 93.069702 135176.15625 94.064903 118394.757812 95.048897 115409.46875 96.080597 20333.630859 103.054001 120890.671875 104.049301 42383.558594 105.057098 137726.5625 106.065002 19618.460938 108.080597 40590.890625 110.059898 86180.710938 118.065002 145562.0625 119.072899 32066.039062 120.080597 3894233.0 121.088402 35572.890625 138.091293 83675.65625 147.678101 23015.320312 147.705002 22756.980469 174.127808 24147.009766 220.133499 25258.550781 238.143997 83378.257812 END IONS BEGIN IONS TITLE=CCMSLIB00013935574 PEPMASS=414.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?,21?/m0/s1 INCHIAUX=KDJGEXAPDZNXSD-FIYUHPBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935574 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935574 SCANS=1793 40.289001 759.400024 42.219398 888.710022 42.315102 1540.189941 42.766499 788.659973 43.128899 810.799988 44.574001 724.039978 45.4683 767.73999 47.2561 733.539978 50.7071 798.5 52.012001 1373.420044 52.9006 1247.540039 52.917301 19598.880859 52.919102 27285.380859 52.920601 5009.410156 57.8228 1368.839966 58.3228 1564.410034 58.646301 1263.420044 59.881599 875.900024 60.182999 822.219971 64.6157 909.059998 67.783401 1106.880005 70.352501 859.719971 70.628197 1189.540039 70.790199 839.460022 74.648903 928.820007 74.864799 1596.23999 75.613998 1429.709961 76.596397 1175.719971 79.346497 1162.189941 81.364304 1191.0 86.047096 1698.52002 91.686501 1212.050049 98.160103 1838.390015 103.785103 687.219971 108.160301 1274.069946 109.4655 1391.52002 112.776901 976.710022 115.185402 969.299988 126.038399 1508.459961 131.771606 1818.369995 137.175797 2056.560059 137.313507 686.950012 145.6185 1288.27002 154.662506 1435.920044 154.677505 2872.02002 195.4496 1136.430054 196.210693 1755.069946 199.179794 2225.850098 199.8647 962.47998 202.031204 1262.800049 227.229294 825.450012 254.138794 11623.889648 255.077606 1743.349976 266.576294 1897.819946 284.974487 1812.670044 307.518707 1671.699951 334.140503 2063.580078 338.159088 1056.219971 340.360687 683.780029 344.531189 1908.439941 352.174591 5097.600098 359.422913 1962.02002 368.036591 1295.369995 375.199097 984.469971 382.250702 918.400024 384.328888 992.909973 396.202209 6633.560059 397.788513 959.630005 414.212189 797934.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013935575 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?,21?/m0/s1 INCHIAUX=KDJGEXAPDZNXSD-FIYUHPBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935575 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935575 SCANS=1794 55.0541 17363.210938 83.048897 42534.109375 106.064903 10195.480469 108.080597 11234.150391 118.064903 10549.929688 119.0728 31698.089844 120.080597 83942.828125 121.088402 14617.610352 136.075607 36228.199219 137.083405 84190.867188 154.086105 30781.519531 218.117493 24433.119141 220.133102 75901.90625 237.135895 47530.441406 254.138702 332431.90625 338.159912 35168.71875 352.175507 84746.789062 356.170502 14954.280273 396.200409 67732.882812 414.211792 179464.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013935576 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?,21?/m0/s1 INCHIAUX=KDJGEXAPDZNXSD-FIYUHPBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935576 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935576 SCANS=1795 52.917702 15528.30957 55.0541 120469.429688 68.0494 19609.550781 79.0541 21496.720703 80.0494 26641.779297 81.069702 35464.121094 83.049004 228608.796875 84.044296 21074.349609 91.0541 16310.94043 93.057198 62160.25 94.065002 65500.570312 95.0728 20555.519531 106.065002 104534.242188 108.080704 73220.617188 109.064697 32868.390625 110.059998 15470.30957 111.067802 19860.990234 112.0756 16519.189453 118.065102 62854.691406 119.072899 154818.625 120.080704 326152.28125 121.088501 35954.359375 124.0756 16520.560547 136.075699 180457.71875 137.083496 455001.625 138.091293 32203.039062 141.090897 119610.882812 152.106995 14317.919922 154.086197 144570.1875 174.127701 15080.919922 190.122696 21256.960938 192.138199 30330.650391 218.117493 50504.398438 220.133102 240554.1875 237.135895 61961.5 254.138702 767648.25 338.159698 17266.669922 352.175598 30231.910156 396.201599 16477.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013935577 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?,21?/m0/s1 INCHIAUX=KDJGEXAPDZNXSD-FIYUHPBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935577 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935577 SCANS=1796 55.0541 275275.15625 68.0494 42107.78125 79.0541 59266.671875 80.0494 77817.523438 81.069801 73542.820312 82.065002 28964.230469 83.049004 389134.6875 84.044296 56333.539062 91.0541 41899.910156 93.057198 143096.390625 94.065002 226383.265625 95.0728 44163.230469 106.065102 323313.75 107.072899 28860.330078 108.080704 136918.515625 109.064796 38308.199219 110.059998 29652.839844 111.067802 75981.640625 112.0756 36469.390625 118.065102 128413.648438 119.072899 193787.453125 120.080704 374396.375 121.0886 35536.148438 124.075699 42823.320312 136.075699 297900.6875 137.083496 370141.625 138.091293 44898.589844 141.091003 294740.0 154.086304 170522.703125 192.138306 24191.810547 220.133301 80802.960938 254.138901 264578.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935578 PEPMASS=414.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?,21?/m0/s1 INCHIAUX=KDJGEXAPDZNXSD-FIYUHPBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935578 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935578 SCANS=1797 53.038399 30464.820312 55.054001 412850.09375 67.054001 28700.099609 68.049202 55771.011719 79.054001 87022.101562 80.049202 183460.515625 81.056999 27661.890625 81.069603 70112.3125 82.064796 38756.238281 83.048897 404284.65625 84.044098 61880.128906 91.054001 74284.710938 92.049202 26861.369141 93.057098 183679.578125 94.064903 415918.21875 95.048897 32907.871094 95.072701 46429.371094 106.064903 379952.90625 107.0728 29383.359375 108.080597 152638.625 110.059799 37595.359375 111.067703 96161.5 112.0755 35094.148438 118.064903 194904.75 119.0728 145794.6875 120.080597 314210.09375 124.0755 48936.371094 136.075607 249170.109375 137.083405 124816.796875 138.091202 27906.269531 141.090897 169107.09375 154.086197 82573.5 254.139099 29929.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013935579 PEPMASS=414.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echimidine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?,21?/m0/s1 INCHIAUX=KDJGEXAPDZNXSD-FIYUHPBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935579 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935579 SCANS=1798 43.0177 19654.800781 52.9188 19490.519531 53.038399 42613.648438 55.054001 437136.96875 65.038399 31967.880859 66.046204 21599.560547 67.041397 36781.480469 67.054001 45335.769531 68.049202 54165.140625 77.038399 24584.400391 79.054001 96006.90625 80.049202 293973.15625 81.057098 26364.789062 81.069702 46196.089844 82.064903 37103.390625 83.048897 272315.875 84.044197 45810.191406 91.054001 97087.609375 92.049301 48829.898438 93.057098 174920.734375 93.069603 23388.300781 94.064903 478600.875 95.048897 50136.148438 95.0728 28849.820312 96.044197 27113.199219 103.054001 16967.439453 106.065002 321145.625 107.0728 19505.289062 108.080597 126310.828125 110.059898 35450.328125 111.067703 56312.261719 112.0755 23211.070312 117.057198 26739.890625 118.065002 222639.203125 119.0728 86815.109375 120.080597 205203.953125 124.0756 29525.359375 136.075607 140884.765625 137.083496 26503.25 141.090897 43037.96875 154.086197 25527.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013935580 PEPMASS=414.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Echimidine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20?,21?/m0/s1 INCHIAUX=KDJGEXAPDZNXSD-FIYUHPBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935580 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935580 SCANS=1799 55.0541 194072.390625 79.0541 61480.730469 80.049301 173805.125 81.069702 42672.640625 83.049004 241382.390625 91.0541 64369.03125 93.057198 124564.96875 94.065002 269407.71875 106.065002 245906.953125 108.080704 102371.25 111.067802 51063.050781 118.065102 157665.8125 119.072899 127574.976562 120.080704 272191.5 136.075699 197486.140625 137.083496 249275.125 141.090897 141109.375 154.086304 116040.40625 218.117706 43228.988281 220.133301 178841.984375 237.136093 66804.179688 254.138901 896423.1875 338.160187 74476.820312 352.175812 172333.328125 396.201813 176805.296875 414.212311 139389.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013935581 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-DNVSUFBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935581 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935581 SCANS=1800 52.917 7852.25 52.918098 18498.730469 52.919701 18895.070312 96.080399 6973.910156 120.080299 43973.25 138.090897 1047245.8125 139.098907 20717.720703 156.101501 88871.25 256.155487 6172.330078 300.180511 4525801.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935582 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-DNVSUFBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935582 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935582 SCANS=1801 43.017799 6469.689941 52.9179 5637.310059 67.041702 4777.02002 67.054199 5623.0 73.064697 19773.5 80.049599 12917.360352 82.065002 55303.828125 93.069801 7151.72998 94.065002 195498.203125 95.072899 27931.330078 96.080704 284602.78125 108.080704 20320.779297 109.064796 13768.219727 110.059998 18873.410156 110.096298 5084.97998 117.091202 6120.97998 118.065002 4176.060059 120.080704 567014.75 121.0886 12215.259766 122.096603 3750.830078 136.076004 4078.47998 137.690506 5304.72998 138.091293 4586897.0 138.494095 5645.439941 139.098999 360808.59375 140.106903 11380.799805 156.101898 1120944.5 210.148895 26016.810547 256.154388 21810.720703 282.170013 16634.25 300.180695 724141.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935583 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-DNVSUFBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935583 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935583 SCANS=1802 43.0177 23259.480469 52.918701 12001.790039 55.054001 12641.839844 67.041397 60029.988281 67.054001 41678.289062 68.049301 23884.720703 73.064598 37515.890625 79.054001 20153.240234 80.049301 86504.046875 81.057098 14810.400391 81.069702 25612.900391 82.064903 334641.125 86.059799 31196.939453 91.054001 30238.769531 92.049301 11461.360352 93.069702 40700.589844 94.064903 825563.25 95.048897 15447.05957 95.072701 275398.65625 96.044296 11296.110352 96.080597 707643.25 103.0541 25355.310547 108.080597 232497.296875 109.064697 35156.550781 110.059898 75093.046875 110.096298 27320.759766 112.0756 43695.960938 118.065102 30022.039062 120.080704 1173131.875 121.088501 34961.769531 138.091293 2633104.25 139.099106 571625.875 156.102005 1989189.875 210.149307 15403.230469 300.181488 32457.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013935584 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-DNVSUFBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935584 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935584 SCANS=1803 67.041397 208171.1875 67.054001 115056.5625 68.049202 75183.828125 79.054001 52821.121094 80.049202 320677.09375 81.057098 53634.628906 81.069603 55052.601562 82.064903 568349.5 86.059799 77227.820312 91.054001 90645.921875 93.069702 71742.78125 94.064903 1291079.25 95.049004 55411.300781 95.072701 523003.46875 96.080597 564604.875 103.0541 60613.671875 108.080597 639265.875 110.059898 90208.65625 112.0756 119110.242188 118.065002 69433.367188 120.080704 1252715.0 138.091293 928395.625 139.099106 234046.40625 156.102005 1105627.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935585 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-DNVSUFBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935585 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935585 SCANS=1804 53.0383 56615.96875 55.054001 52090.46875 65.0383 72594.359375 67.041397 344168.78125 67.053902 187449.390625 68.049202 143613.65625 77.0383 56937.839844 79.054001 86932.90625 80.049202 675705.5625 81.056999 92185.0625 81.069603 72172.460938 82.064796 581285.875 86.059799 95233.242188 91.054001 163881.953125 92.049202 72919.578125 93.057098 92140.4375 93.069702 72873.09375 94.064903 1413821.0 95.048897 112749.367188 95.072701 383690.125 96.044197 65257.839844 96.080498 305322.125 103.054001 75748.46875 108.080597 683262.1875 110.059898 81790.84375 112.0755 116834.671875 118.065002 99997.539062 120.080597 926518.375 138.091293 311293.5 139.099106 47481.28125 156.102005 319810.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013935586 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-DNVSUFBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935586 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935586 SCANS=1805 41.038399 37632.511719 43.017601 45367.390625 53.0383 88889.257812 55.054001 67600.90625 65.0383 134876.0625 67.041397 410396.71875 67.053902 220665.390625 68.049202 198143.5625 77.0383 80038.539062 79.053902 95021.132812 80.049202 953895.375 81.056999 98853.84375 81.069603 67592.890625 82.064796 440434.6875 86.0597 89708.046875 91.053902 202954.203125 92.049202 87228.09375 93.056999 149692.15625 93.069603 51370.148438 94.064903 1313019.625 95.048798 159875.34375 95.072601 173222.03125 96.044098 78647.671875 96.080498 144408.03125 103.053902 66172.359375 105.056999 45168.761719 106.064903 36926.058594 108.080498 431163.28125 110.059799 74417.007812 112.075401 65483.28125 118.064903 98778.679688 120.080498 515629.125 138.091202 84584.609375 156.1017 61300.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013935587 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Echinatine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-DNVSUFBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935587 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935587 SCANS=1806 53.0383 65186.71875 55.054001 35829.671875 65.0383 91661.257812 67.041397 254649.453125 67.053902 144137.328125 68.049202 124180.570312 77.0383 68844.828125 79.054001 55849.671875 80.049202 608721.6875 81.056999 55886.21875 81.069603 42553.269531 82.064796 368804.40625 86.059799 58535.269531 91.054001 118948.867188 92.049202 48669.390625 93.057098 102304.84375 93.069603 43354.089844 94.064903 1078986.375 95.048897 93828.390625 95.072701 245226.6875 96.044197 50501.988281 96.080498 347331.40625 103.054001 46025.25 108.080597 354343.375 110.059799 73786.53125 112.0755 61814.808594 118.065002 65306.679688 120.080597 772188.4375 138.091293 1004485.4375 139.099106 228196.234375 156.101898 955744.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935588 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-ZBEABRROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935588 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935588 SCANS=1807 40.198002 1132.400024 44.3493 1189.050049 47.4002 1000.570007 49.4576 1328.589966 50.4501 1258.880005 50.959 831.080017 50.985802 1226.219971 52.9175 17304.210938 52.918598 15974.009766 52.9198 9951.540039 56.346199 1190.72998 56.855999 1124.469971 59.658001 1137.72998 60.618401 762.77002 61.169498 1075.680054 65.036301 1187.150024 69.8377 1273.0 73.342903 1299.329956 74.791603 1387.680054 85.5784 758.580017 89.545403 1167.969971 103.040298 1258.699951 107.884102 1129.920044 109.252701 1367.060059 115.332802 761.859985 118.771301 731.330017 121.349403 1398.099976 123.867699 1028.47998 133.057205 1400.449951 138.091202 9190.219727 146.135193 1301.599976 153.599197 1320.079956 154.086395 1211.22998 155.093704 9429.650391 164.810394 789.26001 169.468903 888.72998 172.096603 53717.660156 192.686707 1314.380005 195.821899 1216.97998 227.204102 1269.180054 237.800095 1362.050049 245.452301 1252.23999 259.710907 925.640015 262.524292 1911.099976 262.805908 1595.780029 265.054199 1356.73999 272.148804 1040.280029 311.660187 1322.349976 316.175598 3561315.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935589 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-ZBEABRROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935589 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935589 SCANS=1808 82.041199 25761.400391 83.049004 19236.589844 93.057198 51551.878906 94.065002 65354.859375 98.059998 16787.029297 108.080704 27373.070312 109.064697 14435.5 110.059998 16551.410156 111.067902 24618.269531 112.075699 50266.570312 136.075699 109799.429688 137.083603 35769.640625 138.091293 342175.0625 154.086304 133699.109375 155.094101 336303.6875 172.096893 1351812.875 226.143906 37763.890625 272.149506 37753.121094 316.17569 1343690.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935590 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-ZBEABRROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935590 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935590 SCANS=1809 43.017799 21915.679688 52.917999 18179.740234 55.0541 35714.890625 67.0541 26578.179688 68.0494 50084.140625 73.064697 34905.539062 80.0494 83063.773438 81.069801 33396.039062 82.041199 144709.40625 82.065002 81494.03125 83.049004 150223.625 93.057198 301382.90625 94.065002 473886.65625 95.0728 31333.769531 96.044296 30769.320312 96.080704 22012.710938 98.059898 84050.976562 102.054901 53479.140625 106.065102 38400.511719 108.080704 117444.40625 109.064697 32682.240234 110.059998 61816.960938 111.067802 267929.25 112.0756 148464.703125 120.080803 19018.189453 124.075699 61727.101562 126.091301 45023.789062 136.075699 264790.78125 137.083496 89209.960938 138.091293 829511.0 140.070602 18272.160156 154.086304 164938.015625 155.094101 507391.90625 172.096802 2973955.5 226.143906 38642.148438 316.175598 155900.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013935591 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-ZBEABRROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935591 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935591 SCANS=1810 43.0177 38464.53125 55.0541 69369.226562 67.041496 33166.308594 67.054001 59601.710938 68.049301 111479.351562 73.064598 33754.101562 79.0541 35038.191406 80.049301 287938.46875 81.057098 38784.699219 81.069702 46197.171875 82.0411 154005.5625 82.064903 137581.84375 83.048897 239766.625 93.057098 513539.625 94.065002 1112900.625 96.044197 62267.199219 96.080597 33005.101562 98.059898 85848.382812 102.054802 134200.5625 106.065002 119495.578125 108.080597 147106.796875 110.059898 85636.140625 111.067703 850796.1875 112.0755 91772.367188 124.0756 175829.5625 126.091301 32547.25 128.070496 43892.800781 136.075607 234881.09375 137.083405 107819.953125 138.091293 429478.5625 154.086304 78833.632812 155.093994 163732.703125 172.096802 1747649.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935592 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-ZBEABRROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935592 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935592 SCANS=1811 53.0383 50912.230469 55.054001 89603.84375 67.041397 79238.671875 67.053902 104355.0 68.049202 171053.640625 79.054001 52808.269531 80.049202 739624.5 81.056999 66282.859375 82.041 101102.078125 82.064796 154193.65625 83.048798 204250.984375 92.049202 76380.726562 93.057098 560949.5 94.064903 1354672.0 96.044098 90744.59375 98.059799 54466.539062 102.054703 133611.625 106.064903 173660.359375 108.080597 136787.796875 110.059799 121990.546875 111.067703 983732.625 124.0755 169640.5625 136.075607 151810.71875 137.083405 51281.78125 138.091202 131499.3125 172.096893 497150.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013935593 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echinatine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-ZBEABRROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935593 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935593 SCANS=1812 43.0177 49921.550781 53.038399 85732.539062 55.054001 90990.351562 60.044201 55257.53125 65.038399 79949.367188 66.046204 70870.546875 67.041397 121332.320312 67.054001 143280.75 68.049301 182707.671875 79.054001 62711.929688 80.049301 1248842.25 81.033302 32068.269531 81.057098 72455.0 82.0411 55008.878906 82.064903 150923.96875 83.048897 128820.703125 92.049301 141359.09375 93.057098 474203.53125 94.065002 1091226.125 95.049004 33743.449219 96.044197 111040.0 102.054802 75507.53125 106.065002 179381.765625 108.080704 97795.179688 110.059898 132826.34375 111.067802 539948.875 124.0756 85277.867188 136.075699 87450.523438 138.091293 46542.289062 172.097 90139.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013935594 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Echinatine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-ZBEABRROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935594 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935594 SCANS=1813 53.038502 68642.976562 55.0541 51445.359375 65.038498 61206.558594 66.046303 37761.179688 67.041496 74093.9375 67.0541 79980.28125 68.0494 105384.96875 79.0541 41671.140625 80.049301 748880.9375 81.057198 36426.519531 82.041199 87940.65625 82.065002 112323.429688 83.049004 129248.148438 92.0494 90726.007812 93.057198 380330.5625 94.065002 741468.5 96.044296 79268.851562 98.059998 50683.46875 102.054901 72776.40625 106.065102 113728.828125 108.080704 95205.546875 110.059998 89638.289062 111.067802 475436.1875 112.075699 64254.121094 124.075699 86630.960938 136.075806 159103.25 137.083603 58994.421875 138.0914 366031.6875 154.086395 80933.132812 155.094101 222027.6875 172.096893 1572890.5 316.175995 192512.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013935595 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)C INCHI=InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?/m0/s1 INCHIAUX=MVWPTZQHBOWRTF-RBVBBVGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935595 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935595 SCANS=1814 40.2379 1358.160034 45.898899 1308.72998 46.159698 1269.189941 52.917 9527.360352 52.918098 17785.060547 52.919701 15370.660156 55.0541 25767.619141 55.119801 1284.630005 69.07 1358.97998 83.049004 67480.273438 93.592598 1302.73999 100.317802 1207.640015 120.080704 1148969.25 138.091293 13334.69043 154.662903 4641.560059 220.133194 413048.875 238.143997 7096.350098 248.839798 1332.23999 271.272095 1272.26001 382.222595 917697.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935596 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)C INCHI=InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?/m0/s1 INCHIAUX=MVWPTZQHBOWRTF-RBVBBVGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935596 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935596 SCANS=1815 52.918701 4903.470215 55.054001 275051.8125 73.064598 4915.830078 83.048897 506675.125 93.069603 6856.25 94.064903 18964.240234 103.054001 3992.51001 108.080597 13454.509766 118.065102 5324.689941 119.7556 4241.620117 120.080597 4408859.0 120.407097 4672.080078 121.088203 12798.629883 136.075699 5643.350098 138.091202 70583.078125 174.127594 26822.689453 202.122604 10796.820312 220.133301 188240.234375 221.141006 15971.780273 238.143906 60151.039062 382.223114 56710.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013935597 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)C INCHI=InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?/m0/s1 INCHIAUX=MVWPTZQHBOWRTF-RBVBBVGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935597 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935597 SCANS=1816 42.033699 3405.719971 43.0177 5255.97998 52.917301 10242.360352 52.918499 9729.879883 52.919701 9517.980469 53.038502 13289.650391 55.054001 562495.1875 55.0588 2919.620117 67.0541 2078.330078 68.049301 4532.379883 73.064598 11161.139648 77.038399 6222.959961 79.054001 22241.320312 80.049301 31020.839844 81.069901 2101.22998 82.064903 4210.069824 83.048897 491024.15625 91.0541 31055.919922 92.0494 6449.450195 93.069702 63818.808594 94.065002 43416.191406 95.049004 9460.040039 95.072701 6050.459961 96.080498 6191.629883 103.0541 43840.191406 105.057198 16479.619141 106.065002 7937.459961 108.080597 38735.148438 110.059898 11325.959961 110.096199 2271.050049 118.065002 35686.339844 119.072899 6979.450195 119.757599 2368.550049 120.080704 4005323.0 120.4058 2668.27002 121.088402 72223.328125 122.096298 13237.549805 136.075699 6569.47998 138.091293 97761.070312 146.096497 2865.360107 156.102203 4258.72998 159.104294 2479.370117 168.1017 3455.969971 174.127701 31990.990234 195.996399 3008.72998 220.133499 14008.919922 221.141296 14412.320312 238.143997 103097.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013935598 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)C INCHI=InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?/m0/s1 INCHIAUX=MVWPTZQHBOWRTF-RBVBBVGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935598 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935598 SCANS=1817 42.033699 12993.160156 43.0177 8628.0 52.917301 7258.589844 52.9184 9073.450195 52.9193 9710.80957 53.038399 23904.949219 55.054001 650742.0 65.038399 11110.719727 67.041496 8197.910156 67.054001 12724.780273 68.049301 20424.869141 73.064598 9584.639648 77.038399 30938.189453 79.054001 62500.660156 80.049301 109303.578125 81.069801 6740.899902 82.064903 13119.870117 83.048897 246841.984375 91.0541 115545.117188 92.049301 32288.789062 93.057198 9555.469727 93.069702 157601.359375 94.065002 80896.320312 95.049004 54343.710938 95.0728 13726.929688 96.080597 25057.240234 103.0541 116921.21875 105.057198 66738.390625 106.065002 15673.259766 108.080704 60095.839844 110.059898 50596.179688 110.096397 9871.530273 118.065102 99252.257812 119.072998 23137.609375 120.080704 2776969.0 121.088402 61424.789062 122.096298 18769.839844 138.091293 144062.265625 156.102203 6083.799805 174.127808 10446.469727 238.144104 45840.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013935599 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)C INCHI=InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?/m0/s1 INCHIAUX=MVWPTZQHBOWRTF-RBVBBVGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935599 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935599 SCANS=1818 42.0336 18240.210938 53.038399 40720.949219 55.054001 611246.5 65.0383 36615.800781 67.054001 36651.28125 68.049202 38197.878906 77.0383 71047.039062 79.054001 81746.757812 80.049202 202712.796875 82.064796 24493.560547 83.048897 113260.34375 91.053902 209630.0625 92.049202 61831.828125 93.056999 24657.740234 93.069603 178292.296875 94.064903 117505.59375 95.048897 127720.03125 96.080498 44704.589844 103.054001 146008.0625 105.057098 125071.429688 106.064903 23608.060547 108.080498 60788.761719 110.059799 91771.78125 118.064903 143981.5625 119.0728 35892.109375 120.080597 1592357.0 121.088303 22880.75 138.091202 87214.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935600 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)C INCHI=InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?/m0/s1 INCHIAUX=MVWPTZQHBOWRTF-RBVBBVGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935600 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935600 SCANS=1819 53.0383 58714.679688 55.054001 538879.1875 65.0383 79242.101562 67.041397 23371.820312 67.053902 56210.171875 68.049202 51751.640625 77.0383 110883.367188 79.054001 82525.34375 80.049202 267706.09375 82.064796 37671.089844 83.048897 47666.980469 91.053902 256363.296875 92.049202 82227.539062 93.056999 40586.53125 93.069603 134184.921875 94.064903 143989.9375 95.048897 196474.84375 96.080498 40947.5 103.054001 126257.75 104.049202 32719.589844 105.044403 21992.490234 105.056999 155523.234375 106.064903 26152.220703 108.080498 45718.941406 110.059799 104584.40625 118.064903 150877.984375 119.072701 33981.558594 120.080498 825918.9375 138.091202 32262.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013935601 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Echiumine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)C INCHI=InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?/m0/s1 INCHIAUX=MVWPTZQHBOWRTF-RBVBBVGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935601 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935601 SCANS=1820 53.038399 32698.900391 55.054001 379964.1875 65.038399 48673.039062 67.054001 27363.570312 68.049301 27630.089844 77.038399 79962.039062 79.054001 53024.980469 80.049301 152819.0625 82.064903 20988.449219 83.048897 229216.453125 91.0541 149686.6875 92.049301 45787.519531 93.057198 23924.830078 93.069702 98966.359375 94.065002 91418.578125 95.049004 95069.023438 96.080597 22171.509766 103.0541 84818.257812 104.049301 27540.0 105.057198 87635.539062 106.065002 17793.75 108.080704 43133.929688 110.059898 54886.960938 118.065102 106250.351562 119.072899 23309.660156 120.080704 2386183.25 121.088501 38155.261719 138.0914 83011.851562 147.696701 16864.060547 174.127808 16130.070312 238.144104 98786.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013935602 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)C INCHI=InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?,21?/m0/s1 INCHIAUX=MTHHNSCIBYQVSB-OTAMKJDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935602 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935602 SCANS=1821 42.738098 714.820007 45.168598 705.650024 47.4506 574.960022 48.472401 751.030029 50.5116 766.090027 52.916599 5636.600098 52.918098 16435.349609 52.919601 18050.289062 53.4025 588.109985 55.7668 840.75 55.906101 2585.209961 56.862598 753.97998 57.894699 727.75 58.2994 651.630005 58.330101 697.109985 58.434601 883.849976 67.946503 2798.629883 68.751801 741.52002 71.445396 2560.419922 72.0392 2718.959961 72.043297 778.23999 72.2248 693.650024 75.8461 826.679993 77.123299 810.969971 80.449997 778.380005 81.665901 740.429993 86.639603 2834.909912 87.694504 2480.409912 92.303497 666.969971 93.243202 827.280029 103.5298 2934.610107 104.537003 698.52002 108.004501 771.969971 108.259903 3541.98999 113.921097 2775.919922 118.7686 605.830017 120.080597 670.950012 121.518898 618.429993 126.267403 701.809998 127.352203 2787.080078 138.577103 800.030029 148.011902 2260.629883 151.918396 2891.949951 154.663101 3208.52002 154.676605 1917.939941 159.6577 2865.040039 161.627396 673.619995 167.1427 2541.48999 171.561203 611.72998 190.420303 727.659973 198.135406 3056.76001 208.549805 2127.01001 218.340698 2575.129883 254.139008 9000.929688 318.091492 843.849976 364.304291 2685.409912 398.217407 920813.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013935603 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)C INCHI=InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?,21?/m0/s1 INCHIAUX=MTHHNSCIBYQVSB-OTAMKJDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935603 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935603 SCANS=1822 55.0541 34544.96875 83.049004 60401.800781 93.057198 19125.119141 108.080704 23470.599609 109.064598 15149.799805 118.065102 24248.080078 119.072899 49887.78125 120.080704 106112.921875 121.088501 44054.140625 136.075699 64005.070312 137.083496 105389.296875 154.086304 66405.023438 218.117599 50227.820312 220.133301 174392.359375 237.136002 60757.75 254.138794 320131.03125 308.185699 12616.339844 398.217407 315843.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935604 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)C INCHI=InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?,21?/m0/s1 INCHIAUX=MTHHNSCIBYQVSB-OTAMKJDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935604 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935604 SCANS=1823 55.0541 198693.96875 68.0494 30082.859375 73.064697 31611.640625 79.054199 29413.210938 80.0494 38326.878906 81.069801 50333.570312 83.049004 258693.03125 84.044296 32793.109375 91.054199 27128.660156 93.057198 136521.15625 94.065002 100445.71875 95.0728 29671.789062 106.065102 129947.6875 108.080704 88882.023438 109.064697 40204.550781 111.067902 27165.099609 112.075699 21453.519531 118.065102 94361.546875 119.072899 196409.203125 120.080704 351995.0 121.0886 57953.96875 124.0756 22612.119141 136.075699 241967.8125 137.083496 424160.03125 138.091293 37092.710938 141.091003 220680.21875 152.106995 27795.449219 154.086304 171846.296875 190.122696 37406.199219 192.138306 43013.761719 218.117706 68490.320312 220.133194 314081.71875 237.136002 56894.988281 254.138794 460585.46875 398.217194 24232.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013935605 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)C INCHI=InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?,21?/m0/s1 INCHIAUX=MTHHNSCIBYQVSB-OTAMKJDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935605 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935605 SCANS=1824 43.0177 26802.339844 55.0541 376149.9375 68.049301 40604.558594 73.064598 28479.980469 79.0541 63610.039062 80.049301 87786.71875 81.069702 73097.570312 82.065002 25136.550781 83.049004 359064.0625 84.044197 57960.148438 91.0541 48385.910156 93.057198 234734.09375 94.065002 295991.84375 95.0728 42889.691406 106.065002 289134.9375 107.0728 28083.640625 108.080704 126041.03125 109.064697 29855.359375 110.059998 28172.380859 111.067802 83177.1875 112.0756 31968.699219 118.065102 154453.140625 119.072899 197472.1875 120.080704 366571.28125 121.088501 31148.439453 124.0756 36658.621094 136.075699 299473.09375 137.083496 265365.4375 138.0914 39854.109375 141.091003 359555.75 152.106995 22953.5 154.086395 135744.6875 192.138397 22931.140625 220.133499 62713.011719 254.139099 111761.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935606 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)C INCHI=InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?,21?/m0/s1 INCHIAUX=MTHHNSCIBYQVSB-OTAMKJDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935606 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935606 SCANS=1825 43.0177 25908.349609 53.038399 30790.400391 55.054001 481259.9375 67.041397 28472.039062 67.054001 26387.099609 68.049202 47301.730469 79.054001 76321.679688 80.049202 172179.03125 81.069603 57904.28125 82.064903 31704.609375 83.048897 323370.125 84.044098 52798.691406 91.054001 72972.46875 92.049202 37500.5 93.057098 237081.40625 94.064903 459116.75 95.048897 31622.439453 95.072701 34863.730469 106.064903 298887.46875 107.072701 23207.289062 108.080597 127054.398438 110.059799 30801.890625 111.067703 79013.070312 112.0755 29586.279297 118.064903 204530.453125 119.0728 133820.90625 120.080597 285286.84375 124.0755 35360.859375 136.075607 199871.796875 137.083405 72550.210938 141.090897 151817.546875 154.086197 57355.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013935607 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Echiumine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)C INCHI=InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?,21?/m0/s1 INCHIAUX=MTHHNSCIBYQVSB-OTAMKJDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935607 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935607 SCANS=1826 43.017601 26675.789062 52.917599 15598.55957 53.038399 42896.578125 55.054001 488006.6875 65.0383 35757.859375 66.046097 29534.070312 67.041397 45896.699219 67.054001 42988.230469 68.049202 45237.949219 77.0383 22728.779297 79.054001 85552.226562 80.049202 272407.84375 81.057098 20038.410156 81.069603 35959.910156 82.064903 31143.589844 83.048897 195534.1875 84.044098 39830.558594 91.054001 91393.179688 92.049202 64434.0 93.057098 202497.921875 93.069504 17727.230469 94.064903 486520.34375 95.048897 44159.101562 95.072701 18362.339844 96.044197 25451.019531 106.064903 247453.21875 107.072701 15394.280273 108.080597 99891.53125 110.059799 27244.240234 111.067703 41197.171875 112.0755 17607.210938 117.057098 31674.689453 118.064903 218178.921875 119.0728 77208.679688 120.080597 185115.484375 124.0755 19583.320312 136.0755 101958.65625 141.090897 32336.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935608 PEPMASS=398.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Echiumine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)C INCHI=InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20?,21?/m0/s1 INCHIAUX=MTHHNSCIBYQVSB-OTAMKJDTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935608 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935608 SCANS=1827 55.0541 238628.265625 68.049301 33087.289062 79.0541 57740.070312 80.049301 162254.640625 81.069702 38088.511719 83.049004 206356.546875 84.044197 34879.851562 91.0541 64417.921875 92.049301 42709.78125 93.057198 167075.25 94.065002 280578.375 106.065002 195338.265625 108.080704 88232.757812 111.067802 43230.941406 118.065102 162725.84375 119.072899 128706.296875 120.080704 259043.40625 121.088501 31287.070312 136.075699 192684.34375 137.083496 193741.25 141.090897 162925.78125 154.086304 106187.46875 218.117599 53681.308594 220.133301 243815.375 237.136002 59201.449219 254.138794 523076.9375 398.217285 253292.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013935609 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935609 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935609 SCANS=1828 46.548 1736.670044 47.215099 1574.23999 49.314899 1416.140015 52.906898 1350.75 52.916 3196.040039 52.917702 19710.859375 52.919102 12280.660156 52.919998 8033.069824 54.7234 1422.359985 71.182297 1262.569946 71.448196 1602.48999 77.276398 1250.530029 107.188202 1679.73999 120.071899 1832.949951 120.080399 145189.546875 122.096298 3241.629883 123.1036 6988.040039 125.950203 1469.640015 127.366699 1370.359985 136.075394 1618.459961 138.091202 3735.98999 154.086197 4811.120117 154.677094 1322.859985 214.071594 1773.910034 233.275894 1274.680054 238.470306 1434.22998 280.154388 9810.450195 308.149109 4632.149902 352.175507 2065352.5 356.004395 1608.050049 END IONS BEGIN IONS TITLE=CCMSLIB00013935610 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935610 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935610 SCANS=1829 70.065102 31738.740234 80.0494 106232.890625 93.069801 29305.439453 94.065002 75885.710938 96.080704 17915.980469 105.069901 16193.889648 108.080803 29160.560547 113.0597 15444.200195 115.075302 38889.671875 118.065102 13883.240234 120.080803 563668.3125 122.096397 222635.09375 123.104202 268003.96875 136.075607 25203.980469 138.0914 65914.757812 140.106995 45968.78125 146.096405 14551.0 154.086197 27484.730469 155.106705 202534.453125 162.091507 47360.230469 183.1017 17722.789062 200.1436 16257.040039 218.154099 16697.5 234.149002 34952.378906 262.144012 69240.570312 264.15979 19432.539062 280.154602 128020.742188 308.149506 50113.800781 352.175598 539372.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935611 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935611 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935611 SCANS=1830 67.0541 47750.199219 68.049301 31811.609375 69.069801 22817.669922 70.065002 189953.234375 71.049004 22399.880859 77.038498 23954.359375 79.0541 103375.148438 80.049301 248724.375 81.069801 24739.269531 82.065002 45086.441406 91.0541 86574.078125 93.069801 152966.203125 94.065002 282856.25 95.049004 61004.199219 95.0728 35523.589844 95.085403 43114.46875 96.080704 62038.460938 97.064697 51376.960938 103.0541 36481.101562 105.069801 94527.15625 106.065102 38756.441406 107.072899 43786.320312 108.080704 131386.6875 109.064697 22846.369141 110.096397 41726.851562 113.059601 98890.3125 115.075302 48762.46875 118.065102 41837.398438 120.080704 917021.3125 121.0886 47510.429688 122.096397 509955.25 123.104202 345071.46875 134.096405 25388.130859 136.075699 44129.808594 137.0961 45813.601562 138.0914 133203.0625 140.106995 126787.59375 144.080795 20795.310547 146.096497 34661.820312 148.075806 30098.25 154.086197 28341.009766 155.106705 469553.1875 162.0914 108314.3125 165.091095 31864.570312 174.127808 22486.580078 183.1017 31317.830078 200.143707 21619.789062 234.149094 51374.671875 262.144196 40875.808594 280.154785 55701.539062 352.176086 43637.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013935612 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935612 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935612 SCANS=1831 43.0177 48483.558594 53.038399 26175.839844 55.054001 35218.289062 67.054001 134860.09375 68.049301 65866.15625 69.033302 45700.269531 69.069702 36644.460938 70.064903 303035.1875 71.048897 52293.769531 77.038399 81659.59375 79.054001 209929.140625 80.049301 287744.53125 81.057098 29645.179688 81.069702 51244.058594 82.064903 89120.65625 91.0541 214159.203125 93.057098 27189.089844 93.069702 194761.21875 94.065002 389236.21875 95.049004 186181.0625 95.0728 44918.949219 95.085403 67527.148438 96.080597 72685.109375 97.064598 53512.101562 103.0541 71365.75 105.069801 124192.382812 106.065002 72710.257812 107.0728 86923.96875 108.080704 155659.15625 109.064697 45528.628906 109.101097 32517.820312 110.059898 32963.070312 110.096298 59371.640625 112.0755 26724.089844 113.059601 117217.867188 118.065102 66857.546875 119.072899 28090.050781 119.085503 26097.349609 120.080704 730245.875 121.0886 41557.808594 122.096397 320549.90625 123.104202 116630.789062 134.096497 39116.828125 136.075607 28561.550781 137.0961 55513.78125 138.0914 77397.75 140.106995 115009.992188 155.106705 198438.8125 162.091507 52111.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935613 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935613 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935613 SCANS=1832 43.0177 68379.359375 53.038502 47335.308594 55.0541 47239.199219 65.038498 45300.261719 67.041496 31921.660156 67.0541 194048.1875 68.0494 83037.078125 69.033401 48889.289062 69.069801 31935.779297 70.065002 298159.65625 71.049004 43229.351562 77.038498 148396.4375 79.0541 254674.84375 80.0494 313306.375 81.057198 39653.210938 81.069801 53728.75 82.065002 110868.992188 91.054199 299378.375 93.057297 51660.089844 93.069801 137424.0 94.065102 376938.40625 95.049103 305907.03125 95.072899 32645.689453 95.085503 49614.519531 96.080704 56607.851562 97.064697 32225.679688 103.054199 84156.421875 105.044701 30700.0 105.069901 87998.421875 106.065102 113577.078125 107.072899 83730.570312 108.080803 121421.179688 109.064796 42234.96875 110.060097 35356.578125 110.096397 64649.75 113.0597 58202.320312 118.065201 81656.039062 119.072998 26914.599609 120.080803 486436.625 122.096497 137285.8125 123.104301 25740.189453 134.096497 32376.669922 137.096207 26562.460938 138.091507 27330.75 140.107101 63084.71875 155.106903 35227.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013935614 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935614 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935614 SCANS=1833 41.038399 31735.140625 43.0177 76960.179688 51.0228 47326.300781 53.038399 68381.132812 55.0541 50564.339844 65.038399 79024.867188 67.041496 45939.890625 67.054001 199709.15625 68.049301 95364.25 69.033302 36963.148438 69.069702 20682.509766 70.065002 252832.59375 71.049004 25426.150391 77.038399 203360.28125 79.0541 237656.484375 80.049301 325674.46875 81.057098 39031.039062 81.069702 44850.261719 82.064903 102104.53125 91.0541 313319.875 92.049301 30613.199219 93.057198 68391.4375 93.069801 77052.859375 94.065002 312103.25 95.049004 361010.875 95.0728 21771.640625 95.085403 22789.660156 96.044296 29251.570312 96.080704 32671.630859 103.0541 74341.21875 105.044601 37884.171875 105.057198 31110.689453 105.069801 47060.769531 106.065002 135007.953125 107.072899 58040.429688 108.080704 86597.78125 109.064697 28034.130859 110.059998 33320.609375 110.096397 54145.980469 117.057297 20586.759766 118.065102 83905.28125 119.072899 22371.410156 120.080704 280526.96875 122.096397 55243.96875 134.096497 18095.820312 140.106995 23045.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935615 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Epi-Jacobine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935615 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935615 SCANS=1834 51.0229 34543.769531 53.038502 37224.558594 55.054199 25364.029297 65.038498 52900.558594 67.041603 28908.689453 67.0541 109486.6875 68.0494 63315.480469 69.033401 25597.990234 70.065002 197873.3125 71.049103 22256.009766 77.038498 142580.875 79.0541 163183.4375 80.0494 271519.9375 81.057198 24829.740234 81.069801 31872.769531 82.065002 70909.101562 91.054199 207467.359375 92.0494 22255.660156 93.057297 43269.359375 93.069801 107944.960938 94.065102 286708.5625 95.049103 211522.640625 95.072899 25252.460938 95.085503 33292.359375 96.080704 46171.691406 97.064796 29765.669922 103.054199 56820.421875 105.044701 23393.529297 105.069901 67949.523438 106.065102 88431.679688 107.072899 53442.410156 108.080704 105150.65625 109.064796 26577.449219 110.059998 27286.150391 110.096397 44969.929688 113.0597 58664.0 118.065102 66583.34375 119.072998 21323.359375 120.080803 557226.1875 121.0886 26306.619141 122.096397 245281.09375 123.104301 141694.875 134.096497 24213.130859 136.075699 23373.740234 137.096207 28567.429688 138.0914 66337.453125 140.107101 79140.0625 146.096603 20190.099609 155.106796 218543.515625 162.091507 55994.421875 234.149094 43267.539062 262.144104 43626.519531 280.154694 81781.40625 308.149689 35508.128906 324.180908 20626.410156 352.175812 179630.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013935616 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935616 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935616 SCANS=1835 52.9175 15631.790039 52.9193 20080.179688 120.080498 3001.780029 122.0597 3699.580078 136.075394 2247.959961 137.083405 1929.73999 153.090805 2249.379883 154.663406 1345.25 154.676804 1490.27002 254.138702 9592.589844 296.1492 6521.72998 368.170685 784641.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935617 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935617 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935617 SCANS=1836 80.049301 10091.879883 93.057098 20229.830078 93.069702 8105.669922 94.064903 40159.789062 95.0728 64872.0 106.065002 22720.949219 108.080597 15538.980469 118.065002 88199.0 119.072899 78060.523438 120.080704 152373.703125 121.088501 76240.882812 122.059898 44462.539062 122.096298 40798.820312 124.0756 15167.620117 125.096001 13642.580078 136.075607 56022.308594 137.083496 53246.429688 138.091202 46841.191406 139.099106 54807.289062 140.070602 9609.169922 152.070602 15657.639648 153.091003 30605.560547 154.086304 25028.330078 156.101807 9006.780273 254.138901 97433.976562 296.149597 101811.25 368.17099 247761.984375 END IONS BEGIN IONS TITLE=CCMSLIB00013935618 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935618 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935618 SCANS=1837 43.0177 21323.070312 52.917702 12536.549805 52.9193 15701.910156 55.0541 14030.700195 67.0541 18547.240234 68.049301 17271.679688 77.038399 12398.269531 79.0541 35865.628906 80.049301 59499.140625 81.069702 23243.25 82.065002 23877.939453 83.049004 19706.480469 84.044197 13963.80957 91.0541 53212.550781 93.057198 108530.148438 93.069702 33422.539062 94.065002 179601.90625 95.049004 37550.269531 95.0728 166215.84375 96.080597 27225.570312 97.064697 10606.320312 98.059898 13021.740234 106.065002 88678.6875 107.085503 18096.179688 108.080704 62042.289062 109.064697 9339.849609 109.0886 14850.490234 110.059998 22366.490234 110.096298 12317.30957 111.067802 10521.5 112.0756 25859.070312 113.059601 38853.308594 118.065102 184999.28125 119.072899 178941.4375 120.080704 525625.5 121.088501 133532.46875 122.059998 44289.878906 122.096298 122548.320312 124.075699 30589.820312 125.0961 19303.720703 126.0914 25046.039062 136.075699 147535.453125 137.083603 79482.046875 138.0914 115355.421875 139.099106 57978.550781 140.106903 13411.389648 152.070694 20627.919922 152.106995 15982.879883 153.091202 17530.689453 154.086395 70553.78125 156.102005 23338.449219 163.099304 9129.799805 190.122803 27312.400391 254.139008 59059.628906 296.149902 67680.789062 368.171204 18311.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013935619 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935619 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935619 SCANS=1838 43.0177 32766.220703 52.917801 14745.040039 52.9193 14592.139648 53.038399 20269.039062 55.054001 27176.369141 65.038399 13879.700195 67.041496 13671.80957 67.0541 33567.679688 68.049301 26196.349609 69.069702 10651.099609 77.038399 33460.21875 79.0541 64781.351562 80.049301 109663.679688 81.057098 14450.780273 81.069702 26988.480469 82.064903 33297.21875 83.048897 25147.869141 84.044296 14402.480469 91.0541 96605.617188 92.0494 20148.080078 93.057198 206873.359375 93.069702 34132.949219 94.065002 368881.5625 95.049004 79240.90625 95.0728 113106.21875 96.044296 15250.549805 96.080704 31168.660156 97.064697 11908.129883 98.059898 14112.570312 103.0541 11524.160156 106.065002 117008.882812 107.072899 14420.200195 107.085503 14930.650391 108.080704 95611.039062 110.059898 29954.240234 111.067802 11526.540039 112.0756 19601.980469 113.0597 37970.328125 117.057297 10668.80957 118.065102 204998.453125 119.072899 139225.3125 120.080803 616304.625 121.088501 66288.398438 122.059998 25930.679688 122.096397 86787.1875 124.075699 26275.810547 126.091301 39848.160156 136.075699 163547.609375 137.083496 33089.699219 138.091293 81743.851562 139.099197 13935.120117 152.070694 18106.359375 154.086304 48278.921875 156.102005 15767.820312 162.091507 16597.509766 190.122894 16113.719727 END IONS BEGIN IONS TITLE=CCMSLIB00013935620 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935620 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935620 SCANS=1839 41.038502 9653.610352 43.0177 35769.320312 51.0228 10805.120117 52.9174 9692.450195 52.919102 18953.050781 53.038399 35822.589844 55.017601 11208.339844 55.0541 32715.380859 65.038399 29799.550781 66.046204 18907.929688 67.041496 31714.839844 67.054001 44985.820312 68.049301 30073.429688 69.069702 9427.799805 77.038399 49329.839844 79.054001 74726.5625 80.049301 157108.328125 81.057098 16160.389648 81.069702 23500.439453 82.064903 34606.488281 83.048897 16301.169922 84.044296 11922.910156 91.0541 124535.539062 92.049301 44248.621094 93.057198 238341.46875 93.069702 26032.460938 94.065002 446525.625 95.049004 104267.289062 95.0728 50994.671875 96.044197 23073.470703 96.080597 24241.289062 98.059898 9145.219727 103.0541 15307.219727 105.044701 10025.139648 106.065002 115089.726562 107.0728 17099.039062 108.080597 100006.40625 110.059898 34726.128906 112.0756 9641.299805 113.059601 16539.259766 117.057297 26136.330078 118.065102 214875.3125 119.072899 78394.53125 120.080704 517877.78125 121.088501 21503.699219 122.059898 13488.44043 122.096298 38090.488281 124.0756 17593.720703 126.091301 25017.820312 136.075607 119715.921875 138.0914 36652.148438 152.070496 11759.5 154.086304 18960.669922 162.091507 12684.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013935621 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epi-Jacobine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935621 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935621 SCANS=1840 41.038502 12613.599609 42.033699 9301.240234 43.0177 37745.359375 51.0228 21305.660156 52.917599 14531.990234 52.919102 10373.009766 53.038502 49094.898438 55.0177 11690.480469 55.0541 31757.419922 65.038498 52906.609375 66.046303 32993.789062 67.041496 51111.300781 67.0541 51542.828125 68.049301 33260.890625 77.038498 58711.460938 79.0541 75558.203125 80.0494 191220.0 81.057198 14370.650391 81.069702 15940.320312 82.064903 32888.300781 83.049004 8593.389648 91.054199 133086.5 92.0494 77872.859375 93.057297 208911.171875 93.069801 20547.560547 94.065102 393612.84375 95.049103 111165.84375 95.072899 18629.949219 96.044296 33909.710938 96.080704 16842.630859 103.054199 17736.220703 105.0448 11956.799805 105.057404 10228.969727 106.065102 96528.65625 107.072899 18213.390625 108.080704 77878.703125 110.060097 44549.351562 117.057404 42466.058594 118.065201 199535.796875 119.073097 39661.28125 120.080902 373728.75 122.096497 15840.879883 136.075699 68150.632812 138.091507 13941.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013935622 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Epi-Jacobine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@]4(C[C@H]1C)O[C@@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935622 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935622 SCANS=1841 53.038399 24468.429688 55.0541 15908.150391 65.038399 37478.179688 66.046204 18611.400391 67.041496 28729.789062 67.054001 32090.400391 68.049301 23102.589844 77.038399 44349.21875 79.054001 55047.03125 80.049301 129060.546875 81.069702 16942.609375 82.064903 25501.830078 91.054001 98351.757812 92.049301 54037.769531 93.057098 150817.625 93.069603 23092.400391 94.065002 278738.0625 95.049004 74875.726562 95.0728 76253.046875 96.044197 22219.730469 96.080597 19313.269531 103.0541 12681.570312 106.065002 91976.8125 107.0728 13344.879883 108.080597 67932.640625 110.059898 36252.820312 112.0755 13012.660156 113.059601 20829.699219 117.057198 31082.990234 118.065002 188328.125 119.072899 98524.6875 120.080704 437349.5 121.088501 59150.910156 122.059898 23849.599609 122.096298 59837.140625 124.0756 18362.230469 126.091301 18932.880859 136.075607 109067.46875 137.083496 35285.449219 138.091293 62650.148438 139.099106 26963.470703 147.702194 12413.360352 152.070602 14291.160156 154.086197 37890.640625 156.101898 13674.129883 190.122696 15885.650391 254.139008 62016.019531 296.149689 131301.09375 368.171112 110365.726562 END IONS BEGIN IONS TITLE=CCMSLIB00013935623 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erucifoline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@@]4(O[C@@]14C)CO)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18-/m1/s1 INCHIAUX=NOQVBHHOUTTZGE-TZGXRXSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935623 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935623 SCANS=1842 52.9175 13991.919922 52.918701 18705.289062 52.919899 8355.299805 94.065002 3014.320068 105.847397 2325.52002 120.080498 173282.46875 138.091202 25827.509766 190.105194 2436.570068 295.616089 2213.919922 350.160095 3042595.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935624 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erucifoline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@@]4(O[C@@]14C)CO)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18-/m1/s1 INCHIAUX=NOQVBHHOUTTZGE-TZGXRXSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935624 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935624 SCANS=1843 67.0541 23576.279297 68.0494 19874.619141 79.0541 20108.429688 80.049301 44258.199219 82.065002 28115.75 91.0541 46624.25 93.069801 100818.507812 94.065002 144028.9375 95.049103 24899.460938 96.080704 68867.953125 103.0541 46213.859375 106.065002 27589.050781 108.080704 29943.730469 109.064697 21980.919922 110.059998 23179.929688 110.096397 34590.699219 118.065102 57269.148438 120.080704 1027007.25 121.064796 21334.460938 121.088501 32281.900391 122.096397 61560.25 123.043999 21272.980469 125.0597 22045.410156 136.075806 17769.710938 138.091293 507018.71875 141.054596 35633.179688 164.107101 118371.421875 165.054703 19441.800781 182.117706 24849.330078 322.165192 29459.0 350.160187 985046.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935625 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erucifoline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@@]4(O[C@@]14C)CO)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18-/m1/s1 INCHIAUX=NOQVBHHOUTTZGE-TZGXRXSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935625 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935625 SCANS=1844 43.017799 36380.738281 55.054199 41351.648438 67.054199 203988.3125 68.0494 122300.632812 77.038498 53331.949219 79.054199 119717.75 80.0494 212211.234375 81.069801 72331.757812 82.065102 149679.328125 83.049103 40753.628906 91.054199 251991.53125 93.069901 345693.03125 94.065102 540934.1875 95.049103 159691.796875 95.085503 38658.949219 96.080803 375014.625 97.064796 38991.039062 103.054199 178293.140625 105.069901 37039.078125 106.065201 103345.5 108.080803 120278.773438 109.064796 110131.570312 110.060097 66699.6875 110.096497 144877.28125 111.044098 67231.257812 118.065201 185538.984375 120.080902 1574825.0 121.064903 70490.25 121.088699 112899.6875 122.096497 228471.453125 123.044098 65702.0625 125.059799 61653.808594 136.075897 47629.808594 138.091507 943614.3125 141.054794 69932.84375 146.096695 38329.058594 164.1073 179154.90625 220.133499 40821.609375 350.160614 127613.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013935626 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erucifoline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@@]4(O[C@@]14C)CO)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18-/m1/s1 INCHIAUX=NOQVBHHOUTTZGE-TZGXRXSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935626 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935626 SCANS=1845 43.0177 64528.839844 53.038399 61199.839844 55.0541 85421.367188 65.038399 76155.40625 67.041496 59715.46875 67.054001 445377.375 68.049301 212092.203125 77.038399 127773.257812 79.0541 211764.078125 80.049301 337812.46875 81.057098 76913.9375 81.069702 113110.421875 82.064903 208215.484375 83.049004 65330.28125 91.0541 409819.1875 92.049301 50200.328125 93.057198 48919.96875 93.069702 295659.96875 94.065002 739882.75 95.049004 282943.28125 95.0728 53200.058594 96.080597 434922.0625 103.0541 193889.53125 105.057198 46996.011719 105.069801 53276.980469 106.065002 105331.398438 108.080704 142696.890625 109.064697 148692.0 110.059898 70462.359375 110.096397 121590.609375 111.043999 68228.648438 118.065102 194290.90625 120.080704 878537.25 121.064697 50114.691406 121.088501 75560.679688 122.096298 203575.546875 125.0597 40046.878906 138.091293 352916.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013935627 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erucifoline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@@]4(O[C@@]14C)CO)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18-/m1/s1 INCHIAUX=NOQVBHHOUTTZGE-TZGXRXSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935627 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935627 SCANS=1846 41.038399 41413.359375 43.0177 82301.820312 53.038399 102237.023438 55.054001 107312.773438 65.038399 151857.875 67.041496 107112.890625 67.054001 541650.4375 68.049301 245700.703125 77.038399 197809.796875 79.054001 251063.640625 80.049301 411644.0 81.057098 109235.773438 81.069702 103289.8125 82.064903 185563.5625 83.048897 57012.75 91.0541 460269.03125 92.049301 57043.910156 93.057198 94936.140625 93.069702 171084.125 94.065002 694873.1875 95.049004 372170.4375 95.072701 42694.121094 96.044197 56728.871094 96.080597 267286.9375 103.0541 150369.328125 105.044601 36936.429688 105.057198 57877.148438 105.069801 47010.441406 106.065002 91494.398438 107.0728 38517.398438 108.080704 124755.46875 109.064697 113779.03125 110.059898 60551.449219 110.096298 50664.691406 111.043999 41169.96875 118.065002 174021.234375 120.080704 483488.0 122.096298 110296.359375 138.091293 72450.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013935628 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erucifoline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@@]4(O[C@@]14C)CO)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18-/m1/s1 INCHIAUX=NOQVBHHOUTTZGE-TZGXRXSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935628 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935628 SCANS=1847 41.038502 56322.519531 42.033699 34244.589844 43.0177 86348.476562 51.0228 57089.089844 53.038399 141089.3125 55.0177 27398.769531 55.0541 106336.8125 65.038399 229408.734375 67.041496 142413.34375 67.0541 471767.34375 68.049301 239068.78125 77.038498 237109.65625 79.0541 223054.734375 80.049301 431067.0 81.057198 106573.570312 81.069702 68927.492188 82.065002 137312.515625 83.049004 34588.480469 91.0541 429080.34375 92.0494 54572.160156 93.057198 124429.617188 93.069801 83564.617188 94.065002 530772.4375 95.049004 398996.625 96.044296 68194.320312 96.080704 114921.507812 103.054199 100548.710938 105.044701 45079.558594 105.057297 54855.648438 105.069901 30536.679688 106.065102 82872.359375 107.072899 32559.410156 108.080704 100270.226562 109.064796 60119.871094 110.059998 48099.378906 117.057297 33302.429688 118.065102 144361.921875 120.080803 259742.5625 122.096497 43535.488281 END IONS BEGIN IONS TITLE=CCMSLIB00013935629 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Erucifoline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@@]4(O[C@@]14C)CO)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18-/m1/s1 INCHIAUX=NOQVBHHOUTTZGE-TZGXRXSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935629 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935629 SCANS=1848 51.0228 39192.230469 53.038399 73142.710938 55.054001 57541.46875 65.038399 136837.109375 67.041496 87240.96875 67.054001 294867.71875 68.049301 168464.875 77.038399 169226.078125 79.054001 163711.890625 80.049301 333265.0 81.057098 63607.75 81.069702 68443.179688 82.064903 133188.609375 83.048897 36005.878906 91.054001 335957.8125 92.049301 44369.78125 93.057098 78867.53125 93.069702 183041.140625 94.064903 507279.0 95.049004 277840.5 96.044197 38678.621094 96.080597 231993.265625 103.0541 126936.726562 105.057198 42424.378906 106.065002 87553.523438 108.080597 106651.882812 109.064697 84289.929688 110.059898 55047.429688 110.096298 73779.3125 111.0439 41825.820312 118.065002 160707.5 120.080704 786873.125 121.064697 34533.109375 121.088501 50472.128906 122.096298 127624.953125 138.091202 408341.65625 164.106995 82209.257812 220.133301 36779.609375 322.1651 39834.578125 350.1604 457792.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013935630 PEPMASS=330.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Europine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)(O)C INCHI=InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12+,13-,16-/m1/s1 INCHIAUX=ZNEMYFCJOCCUJN-QZDOHJIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935630 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935630 SCANS=1849 52.919601 22694.070312 59.049099 23492.279297 120.080803 36950.808594 136.075699 21741.160156 138.0914 2756883.0 156.102005 102017.710938 240.123505 27187.410156 254.138901 735484.9375 312.181 69559.0 330.191406 2847279.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935631 PEPMASS=330.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Europine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)(O)C INCHI=InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12+,13-,16-/m1/s1 INCHIAUX=ZNEMYFCJOCCUJN-QZDOHJIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935631 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935631 SCANS=1850 52.918701 5114.870117 53.038799 3547.649902 59.049099 239427.75 80.049797 9939.980469 82.065102 45456.578125 89.0597 8908.150391 94.065102 159838.296875 95.072998 12069.759766 96.080803 257121.5625 97.064796 10228.900391 108.080803 8029.290039 110.060204 18495.689453 120.080803 235095.9375 136.076004 58752.289062 137.690399 9692.429688 138.091507 6640984.5 138.494705 10008.259766 139.099197 125685.796875 140.106796 10770.969727 152.107101 6749.02002 156.102097 834619.8125 157.085907 7523.600098 170.117706 10637.089844 196.133896 5994.629883 226.144501 7253.779785 236.128601 4933.439941 240.123398 68944.71875 254.139008 718223.5 272.149811 10205.490234 312.181091 19158.970703 330.191498 111109.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013935632 PEPMASS=330.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Europine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)(O)C INCHI=InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12+,13-,16-/m1/s1 INCHIAUX=ZNEMYFCJOCCUJN-QZDOHJIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935632 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935632 SCANS=1851 52.919701 12789.419922 59.049099 386426.5625 67.041603 35323.160156 67.054199 15338.429688 80.0495 64098.101562 81.057297 12748.450195 82.065102 331419.59375 86.059998 23417.679688 91.054298 17580.970703 93.069901 20114.919922 94.065102 769585.0 95.072998 141852.015625 96.080803 768149.8125 97.064796 28796.769531 103.054298 14410.429688 108.080803 127343.171875 109.064903 18278.220703 110.060097 89666.851562 110.096497 13761.910156 112.075699 16755.599609 118.0653 18186.080078 120.080902 720973.75 136.076004 45310.109375 138.091507 4326829.5 139.099304 294139.71875 156.102203 1992518.5 170.117706 16319.94043 240.123596 39540.609375 254.139297 98790.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013935633 PEPMASS=330.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Europine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)(O)C INCHI=InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12+,13-,16-/m1/s1 INCHIAUX=ZNEMYFCJOCCUJN-QZDOHJIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935633 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935633 SCANS=1852 59.048901 323218.90625 67.041496 146005.84375 67.054001 59780.519531 68.049301 53494.199219 80.049301 265297.9375 81.057098 52083.800781 82.064903 696289.375 86.059898 63768.328125 91.0541 67022.023438 93.069801 58152.949219 94.065002 1406934.0 95.0728 342789.28125 96.080597 780499.1875 103.0541 48618.210938 108.080704 503634.375 110.059998 128886.796875 112.0756 74045.023438 118.065201 55493.070312 120.080704 1094568.625 138.0914 1816806.875 139.099197 170947.28125 156.102097 1504608.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935634 PEPMASS=330.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Europine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)(O)C INCHI=InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12+,13-,16-/m1/s1 INCHIAUX=ZNEMYFCJOCCUJN-QZDOHJIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935634 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935634 SCANS=1853 53.038399 67621.84375 59.048901 227352.109375 65.038399 59682.648438 67.041496 283333.84375 67.054001 134574.203125 68.049301 108422.632812 79.054001 64106.980469 80.049301 614929.8125 81.057098 99518.960938 81.069702 61159.160156 82.064903 798043.0 86.059898 89537.28125 91.0541 141077.1875 92.0494 59279.789062 93.057198 74859.117188 93.069801 72044.789062 94.065002 1549491.5 95.049004 88910.132812 95.0728 307035.875 96.044296 80203.796875 96.080597 483052.5625 103.0541 71640.109375 108.080704 676631.6875 110.059998 109236.578125 112.0756 106244.546875 118.065102 87460.0625 120.080704 971686.625 138.0914 639187.875 156.102097 567000.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935635 PEPMASS=330.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Europine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)(O)C INCHI=InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12+,13-,16-/m1/s1 INCHIAUX=ZNEMYFCJOCCUJN-QZDOHJIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935635 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935635 SCANS=1854 53.038399 100967.132812 55.0541 58578.128906 59.049 159871.890625 65.038399 118473.703125 67.041496 391112.9375 67.054001 196822.8125 68.049301 164774.5625 77.038399 72055.203125 79.0541 82091.679688 80.049301 956590.9375 81.057098 117693.429688 81.069702 64091.480469 82.065002 672937.4375 86.059898 91531.9375 91.0541 194853.0625 92.0494 79570.078125 93.057198 137504.453125 93.069801 62294.179688 94.065002 1395358.625 95.049004 143768.703125 95.0728 171776.6875 96.044296 101447.679688 96.080597 242232.75 103.0541 70768.40625 105.057297 41175.730469 108.080704 525688.0 110.059998 89533.703125 112.0756 80185.4375 118.065102 94131.25 120.080704 650527.5625 138.0914 194271.984375 156.102097 144276.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013935636 PEPMASS=330.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Europine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)(O)C INCHI=InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12+,13-,16-/m1/s1 INCHIAUX=ZNEMYFCJOCCUJN-QZDOHJIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935636 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935636 SCANS=1855 53.038399 66037.03125 59.049 192531.171875 65.038399 77922.242188 67.041496 228550.671875 67.054001 105410.25 68.049301 95804.5625 77.038399 59071.328125 80.049301 600279.75 81.057198 60932.378906 82.065002 474339.3125 91.0541 110544.367188 93.057198 93547.601562 94.065002 1116525.25 95.049004 79861.65625 95.0728 172448.796875 96.080704 453034.59375 108.080704 339426.1875 110.059998 85204.242188 118.065102 63230.121094 120.080704 681630.5 138.0914 1912966.125 139.099197 135475.0625 156.102097 1124684.125 254.139404 81015.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013935637 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A 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1347.540039 59.0797 1589.939941 59.3214 606.820007 59.402901 1690.51001 59.412201 1831.01001 61.095501 1619.319946 61.721699 1349.060059 61.8503 645.859985 61.986099 643.969971 64.261101 571.47998 64.762001 1697.689941 67.224297 2011.530029 67.408699 1085.119995 69.850304 1084.160034 72.980698 1140.689941 75.183098 2007.900024 77.169197 987.890015 82.615303 1744.550049 83.044899 3220.0 83.706299 2141.379883 85.350998 1909.189941 87.391403 680.400024 87.699097 1639.910034 94.807999 637.469971 100.456299 1004.179993 101.261497 639.409973 107.135902 591.590027 111.591003 666.75 113.6987 1372.140015 118.138298 1161.400024 119.830902 1402.23999 120.080803 905973.0625 123.247597 582.599976 129.960205 2062.939941 132.006195 690.400024 138.0914 19176.830078 142.792404 1562.140015 149.432297 535.039978 154.662201 2830.060059 154.6763 4617.100098 154.926895 738.429993 159.342194 597.400024 162.492096 1981.51001 165.5383 445.339996 173.947205 448.079987 174.877106 1413.880005 182.848007 696.710022 195.7547 1565.97998 201.732605 628.049988 219.550797 2156.860107 220.108994 605.030029 220.133408 1092641.5 236.126404 2545.47998 238.144104 67503.78125 254.139694 2371.219971 260.210785 659.909973 260.471985 1397.920044 268.536896 1674.800049 274.131805 1572.0 274.320312 1897.22998 276.266693 734.200012 280.366486 1398.550049 296.2883 629.219971 298.16449 1409.27002 312.942902 1123.72998 316.724609 2002.180054 331.031891 1577.540039 336.180908 180893.265625 336.223511 2563.51001 337.831512 1130.209961 344.849915 1366.839966 352.032593 1077.459961 380.207092 28048.339844 398.21759 858312.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935638 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)[C@@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20-/m1/s1 INCHIAUX=HRSGCYGUWHGOPY-BVQNJQPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935638 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935638 SCANS=1857 52.918701 6217.649902 55.0541 16682.160156 80.0495 3624.110107 83.049004 31135.480469 91.054199 6373.580078 93.069702 11681.929688 94.065002 21626.380859 103.0541 9919.860352 108.080803 8573.490234 118.065201 10924.549805 119.072899 6880.049805 119.755997 3965.129883 120.080704 5343622.5 120.407097 3533.879883 121.088402 31049.210938 122.096199 5747.470215 136.075806 10752.469727 138.0914 161003.03125 156.102097 7729.97998 220.133408 704802.4375 221.141296 24650.470703 236.128403 14853.75 238.144104 136171.578125 240.123505 6630.040039 254.139206 14813.30957 298.165497 6099.620117 336.181091 45713.859375 398.218109 16456.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013935639 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)[C@@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20-/m1/s1 INCHIAUX=HRSGCYGUWHGOPY-BVQNJQPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935639 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935639 SCANS=1858 42.033699 3427.600098 43.0177 9885.049805 52.917301 7661.509766 52.918598 14517.269531 52.9193 1881.819946 52.919899 5551.990234 53.038601 7547.859863 55.054001 58159.070312 59.049 9052.80957 65.038498 2838.719971 68.049301 13687.830078 71.049202 3980.360107 77.038399 14550.780273 79.054001 20896.769531 80.049301 39628.671875 82.064903 10737.339844 83.048897 54335.539062 89.059998 2222.280029 91.048401 3221.659912 91.0541 57663.058594 92.049301 9271.320312 93.057297 3980.070068 93.069702 94229.960938 94.065002 114992.15625 95.048897 18900.980469 95.072701 3223.110107 96.080597 14856.490234 97.064903 2168.699951 99.0439 2883.97998 101.059601 5476.370117 103.0541 88929.820312 105.057297 14303.19043 106.065002 9163.80957 108.080597 65876.078125 110.059898 16944.980469 118.065102 67433.8125 119.072998 45063.738281 119.756302 5375.939941 120.080704 5946601.0 120.406502 5675.120117 121.088402 185084.609375 122.096199 18627.640625 136.075806 9603.990234 138.091293 324309.9375 150.091507 1886.98999 154.663193 2662.75 154.6772 1825.380005 156.101898 21417.539062 168.101898 2375.040039 194.117798 3812.080078 196.097107 2112.669922 220.133408 40493.910156 221.141296 21870.75 236.128799 2629.25 238.143997 76439.742188 240.123306 2729.159912 254.138596 3340.409912 END IONS BEGIN IONS TITLE=CCMSLIB00013935640 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)[C@@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20-/m1/s1 INCHIAUX=HRSGCYGUWHGOPY-BVQNJQPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935640 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935640 SCANS=1859 41.038601 5494.040039 42.033699 13533.709961 43.0177 15557.040039 51.022999 5358.859863 52.917198 6388.870117 52.9179 6120.009766 52.9188 11538.589844 52.919899 7320.720215 53.038502 17354.970703 54.033798 4226.040039 55.0541 94754.453125 59.049 14011.129883 65.038498 12515.030273 67.041496 7348.819824 67.0541 11150.69043 68.0494 50582.75 71.049202 4553.669922 77.038498 54142.351562 79.0541 55820.210938 80.0494 146879.34375 81.057404 3838.25 81.069901 7254.209961 82.065002 33620.730469 83.049103 43009.691406 91.054199 190581.9375 92.0494 41049.179688 93.057297 24967.599609 93.069801 209845.9375 94.065102 209282.90625 94.076302 2675.860107 95.049103 87875.859375 95.0728 12410.860352 96.044296 7788.5 96.080803 26610.320312 97.065002 2678.850098 101.0597 5209.879883 103.054199 236465.40625 104.0494 4235.399902 105.0448 10271.139648 105.057297 57597.351562 106.065102 20073.380859 108.080803 139581.4375 109.064697 2376.98999 110.059998 59279.261719 110.096397 6701.439941 117.057701 3894.159912 118.065201 182460.796875 119.073097 118013.703125 119.756599 4324.339844 120.080803 4291442.5 120.406303 4949.700195 121.065201 4913.370117 121.0886 173368.234375 122.096397 15943.549805 136.075897 7485.47998 138.091507 268686.71875 154.677399 2284.310059 156.102203 17446.160156 168.102097 2910.389893 238.144302 10770.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013935641 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)[C@@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20-/m1/s1 INCHIAUX=HRSGCYGUWHGOPY-BVQNJQPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935641 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935641 SCANS=1860 42.033699 22654.199219 53.038399 36798.289062 55.054001 108599.0625 65.038399 42864.441406 67.054001 27124.75 68.049202 86323.023438 77.038399 117871.570312 79.054001 80645.328125 80.049202 292596.40625 82.064903 44082.859375 83.048897 24742.949219 91.054001 353430.28125 92.049301 85114.359375 93.057098 57792.441406 93.069702 247843.046875 94.064903 226396.28125 95.048897 209856.421875 96.080597 29775.140625 103.054001 333482.9375 105.044601 24130.140625 105.057098 113918.960938 106.065002 32490.869141 108.080597 143803.84375 110.059898 103925.398438 118.065002 290093.875 119.072899 144351.28125 120.080597 2681750.25 121.088402 77360.65625 138.091293 132150.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013935642 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)[C@@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20-/m1/s1 INCHIAUX=HRSGCYGUWHGOPY-BVQNJQPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935642 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935642 SCANS=1861 51.0229 28366.009766 53.038502 57835.308594 55.0541 109081.4375 65.038498 89477.226562 67.041603 26387.779297 67.0541 39336.859375 68.0494 108296.007812 77.038498 184288.546875 79.054199 84155.898438 80.0494 414205.25 82.065102 47876.5 91.054199 446003.78125 92.0495 117663.992188 93.057297 93548.742188 93.069901 190773.265625 94.065102 209022.921875 95.049103 318716.78125 96.044403 32182.570312 103.054298 308433.1875 104.0495 28503.189453 105.0448 41210.730469 105.057404 150626.484375 106.065201 39331.761719 108.080803 107027.148438 110.060097 116510.421875 118.065201 337142.84375 119.073097 124814.992188 120.080902 1521118.875 121.088699 25611.869141 138.091599 48101.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013935643 PEPMASS=398.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Heliosupine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)[C@@H](C)O INCHI=InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20-/m1/s1 INCHIAUX=HRSGCYGUWHGOPY-BVQNJQPPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935643 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935643 SCANS=1862 53.038502 30962.419922 55.0541 59031.730469 65.038498 58855.769531 67.0541 20632.779297 68.0494 60006.921875 77.038498 145349.484375 79.054199 55246.039062 80.0494 252703.40625 82.065002 31136.650391 83.049103 30798.560547 91.054199 271536.78125 92.0494 66021.640625 93.057297 56223.078125 93.069801 143605.765625 94.065102 161443.234375 95.049103 161564.953125 96.044403 17356.189453 96.080704 18204.419922 103.054199 198471.90625 104.0495 26398.529297 105.0448 21041.029297 105.057404 91142.921875 106.065201 25754.929688 108.080803 90834.5 110.060097 67905.867188 117.057404 19103.609375 118.0653 235988.9375 119.073097 94687.6875 120.080902 3771219.5 121.0886 104801.117188 138.091507 200951.84375 220.133804 62996.839844 221.141495 18423.800781 238.144394 79590.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013935644 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20?,21?/m1/s1 INCHIAUX=KDJGEXAPDZNXSD-QQCQHYOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935644 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935644 SCANS=1863 40.051399 754.460022 42.330299 1744.660034 43.192799 654.330017 43.975498 1874.199951 44.139801 2029.420044 45.435001 1257.060059 45.628799 1864.709961 46.900501 1340.359985 47.928398 703.890015 49.564301 653.780029 52.771099 1276.900024 52.915501 3070.070068 52.917 1695.75 52.918098 27998.25 52.919701 16700.560547 55.1134 1711.550049 56.7397 2038.420044 57.375702 643.859985 58.060299 1731.5 60.790001 802.280029 65.943001 739.5 66.323097 2184.530029 67.391998 1898.819946 67.764297 2057.120117 67.880096 2125.899902 70.933098 1354.829956 71.6567 1210.069946 72.308098 1263.099976 75.228104 1081.689941 77.036102 2062.669922 77.063698 1224.160034 77.461304 1071.48999 82.417503 1945.640015 82.722504 1410.52002 83.838097 1852.699951 87.369003 418.109985 90.275803 1622.660034 92.359596 1712.930054 93.189697 1532.130005 105.712502 2397.939941 108.609901 755.22998 114.408699 1903.130005 118.506699 1382.369995 119.072701 4096.899902 121.088501 8434.240234 125.894501 400.089996 131.311203 790.460022 136.075394 16703.419922 137.083405 1726.050049 137.626801 682.919983 138.091003 8331.580078 139.363297 1441.73999 144.540894 2404.409912 154.6633 1912.040039 154.678299 4953.779785 156.4095 1955.369995 157.955795 2135.310059 162.603104 702.929993 167.445206 1334.420044 174.491196 1418.02002 180.937103 1314.709961 183.645096 712.710022 192.855606 2087.360107 193.909897 2035.859985 193.935303 2315.530029 197.385605 1467.910034 203.3022 1289.930054 204.467102 2087.189941 205.027405 419.720001 214.165207 1540.140015 228.1353 930.469971 228.897293 2210.610107 238.134796 559.890015 247.284698 2141.560059 250.852402 943.659973 254.138794 11260.540039 255.949295 685.119995 268.469208 1340.060059 271.065796 745.789978 273.697601 2222.959961 286.020599 754.27002 289.326111 452.790009 292.986786 910.049988 311.421295 1774.329956 322.365601 1610.050049 352.176788 8273.30957 381.871887 1415.97998 394.654205 470.519989 396.204498 1213.819946 414.212311 977107.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935645 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20?,21?/m1/s1 INCHIAUX=KDJGEXAPDZNXSD-QQCQHYOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935645 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935645 SCANS=1864 55.054001 18421.740234 83.049004 13661.759766 93.057098 53213.128906 94.064903 73963.539062 95.0728 10001.009766 106.064903 17189.980469 108.080597 22475.900391 118.065002 59466.429688 119.0728 264625.40625 120.080597 210098.4375 121.088402 296857.40625 122.096199 24816.650391 136.075607 389262.625 137.083405 190159.296875 138.091202 365745.75 154.086197 22688.550781 218.117599 20375.529297 237.136002 72366.8125 239.115295 34062.449219 254.138794 236761.3125 338.160187 21746.070312 352.175201 51495.589844 396.201904 33026.640625 414.212311 182089.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013935646 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20?,21?/m1/s1 INCHIAUX=KDJGEXAPDZNXSD-QQCQHYOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935646 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935646 SCANS=1865 55.054001 106399.109375 80.049301 49454.921875 81.069702 36053.351562 83.049004 75098.40625 93.057098 254489.015625 94.064903 481367.28125 95.0728 39093.769531 106.065002 190641.671875 108.080597 105393.710938 111.067703 104743.890625 118.065002 133192.984375 119.072899 701832.0625 120.080704 595760.0 121.088501 278574.5625 122.096298 24472.619141 136.075699 596821.9375 137.083496 705408.1875 138.091293 783232.4375 154.086304 82394.6875 155.094101 24932.279297 172.096893 60128.179688 220.133408 27432.839844 237.1362 47668.28125 239.115402 29441.519531 254.139008 353632.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935647 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20?,21?/m1/s1 INCHIAUX=KDJGEXAPDZNXSD-QQCQHYOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935647 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935647 SCANS=1866 55.0541 212313.65625 68.049301 37552.199219 79.0541 33784.808594 80.049301 139790.671875 81.069702 77395.726562 83.049004 110621.1875 84.044197 26206.779297 91.0541 32073.300781 93.057198 359576.53125 94.065002 938900.5 95.0728 33646.03125 106.065102 445849.0 108.080704 181191.875 111.067802 239571.0625 118.065102 255718.953125 119.072899 677797.4375 120.080704 619700.75 121.0886 92874.632812 124.075699 26415.789062 136.075806 417683.96875 137.083603 461791.625 138.0914 399963.25 141.091095 38105.949219 154.086395 75627.976562 172.097 146022.28125 254.139206 74950.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013935648 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20?,21?/m1/s1 INCHIAUX=KDJGEXAPDZNXSD-QQCQHYOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935648 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935648 SCANS=1867 53.038399 26178.130859 55.054001 266283.375 65.038399 21921.5 66.046204 25176.5 67.041397 35761.78125 67.054001 33997.859375 68.049202 56277.859375 79.054001 62359.039062 80.049202 275995.71875 81.057098 21355.789062 81.069603 74411.78125 82.064903 32638.919922 83.048897 96924.789062 84.044197 30167.140625 91.054001 71279.257812 92.049301 55015.101562 93.057098 341996.78125 93.069504 22566.529297 94.064903 986058.625 95.048897 28341.669922 95.072701 22753.039062 96.044197 29402.970703 106.065002 519326.0625 108.080597 180191.625 110.059898 33364.820312 111.067703 183734.4375 118.065002 444376.46875 119.0728 436977.875 120.080597 499241.21875 121.088501 23869.150391 124.0756 22437.119141 136.075699 251778.09375 137.083496 128965.109375 138.091293 127032.117188 154.086304 34742.878906 172.096893 99578.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013935649 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliosupine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20?,21?/m1/s1 INCHIAUX=KDJGEXAPDZNXSD-QQCQHYOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935649 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935649 SCANS=1868 52.918999 20859.849609 53.038502 46566.828125 55.0541 271233.9375 65.038399 43893.898438 66.046303 40827.089844 67.041496 55562.640625 67.0541 54451.050781 68.049301 64695.75 77.038399 24558.830078 79.0541 86653.632812 80.0494 408046.15625 81.057198 20510.449219 81.069702 49325.609375 82.065002 35784.371094 83.049004 58674.160156 84.044296 29089.720703 91.0541 118366.4375 92.0494 87032.390625 93.057198 290299.6875 93.069702 22373.320312 94.065002 763139.5625 95.049103 50469.921875 96.044296 44589.859375 103.054199 22436.320312 106.065102 490557.25 108.080704 133469.8125 110.059998 39037.851562 111.067902 102364.179688 117.057297 39410.269531 118.065102 569676.4375 119.072998 222287.296875 120.080803 346924.6875 136.075806 140148.90625 137.083603 28883.519531 138.091507 38423.75 172.097107 38227.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013935650 PEPMASS=414.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Heliosupine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)[C@@H](C)O INCHI=InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16-,20?,21?/m1/s1 INCHIAUX=KDJGEXAPDZNXSD-QQCQHYOBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935650 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935650 SCANS=1869 55.0541 126543.890625 68.049301 36892.46875 79.0541 51345.109375 80.049301 239452.453125 81.069702 42734.660156 83.049004 61325.820312 91.0541 81948.953125 92.049301 56411.210938 93.057198 266930.03125 94.065002 639192.75 106.065002 378596.59375 108.080704 118893.5 111.067802 132273.296875 117.057198 37554.058594 118.065102 393836.8125 119.072899 481068.5625 120.080704 485562.15625 121.088501 142502.796875 136.075699 403459.1875 137.083496 365253.125 138.091293 409502.40625 154.086304 58346.550781 172.096893 92623.742188 237.1362 60139.78125 239.115494 38563.578125 254.139008 418201.96875 338.160492 39793.5 352.175995 85818.179688 396.202301 78538.4375 414.212708 166499.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013935651 PEPMASS=314.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14+,16+/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-YYWXWVFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935651 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935651 SCANS=1870 44.7384 2289.370117 45.118401 1880.339966 45.4207 2014.22998 50.753502 2062.580078 52.917 6526.77002 52.918098 13919.639648 52.919399 18455.160156 53.749699 1904.800049 94.065002 14586.75 96.080498 25007.839844 120.080597 50849.121094 131.106598 3101.199951 138.091202 3189213.5 152.107193 9563.679688 154.662704 3778.389893 155.462601 2050.090088 156.101807 176631.015625 171.765503 1947.180054 181.772293 1958.130005 182.628799 1997.459961 202.090607 2148.060059 226.7621 2203.790039 238.021698 2304.719971 282.170013 3746.360107 296.185699 2644.310059 312.826202 2149.530029 314.196503 3652211.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935652 PEPMASS=314.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14+,16+/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-YYWXWVFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935652 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935652 SCANS=1871 43.017899 3479.860107 52.917599 3074.639893 52.9184 2416.25 52.919399 2034.02002 53.038898 4974.850098 59.049099 36360.550781 61.0284 7875.100098 67.041801 2905.709961 67.054199 4553.870117 68.0495 2170.73999 71.085503 11154.75 73.064903 3029.51001 80.049698 16148.679688 81.069901 4085.879883 82.065102 73616.34375 86.060097 2417.050049 87.080498 3478.97998 91.054398 3530.02002 93.069901 5842.180176 94.065102 271786.875 95.072899 9504.530273 96.080803 412581.78125 99.080498 4004.679932 103.054001 2798.51001 108.080803 19443.839844 109.065002 8877.129883 110.060097 31292.589844 110.096397 3606.600098 118.0653 4285.189941 120.080803 440723.65625 121.088799 7658.330078 131.106796 17056.300781 136.076096 4425.259766 137.690994 12971.790039 138.091507 6694243.0 138.492798 10122.139648 138.496796 3478.209961 139.099197 59601.558594 152.107193 22585.609375 156.102097 1117776.75 282.170807 6029.830078 296.184601 2728.129883 314.196808 204760.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935653 PEPMASS=314.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14+,16+/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-YYWXWVFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935653 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935653 SCANS=1872 43.0177 14095.280273 52.918301 12551.089844 53.038502 14551.509766 59.048901 53951.5 61.028198 13258.589844 67.041397 30990.080078 67.054001 36731.570312 68.049301 22323.5 71.085297 10574.769531 79.0541 17776.570312 80.049301 89607.109375 81.057098 19488.609375 81.069702 25440.730469 82.064903 412488.84375 86.059799 30183.130859 91.0541 29822.560547 92.049301 12893.05957 93.057297 9729.419922 93.069801 35472.351562 94.065002 1003153.5625 95.049004 14189.55957 95.0728 92773.398438 96.044296 16544.169922 96.080597 907201.6875 103.0541 25566.880859 108.080704 245587.875 109.064697 28588.099609 110.059998 107958.0625 110.096397 21941.699219 112.075699 37395.328125 118.065102 29744.289062 120.080704 1021027.5625 121.0886 16720.570312 136.076004 12438.780273 138.0914 3419569.75 139.099197 127196.460938 156.102097 1857212.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935654 PEPMASS=314.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14+,16+/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-YYWXWVFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935654 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935654 SCANS=1873 53.038399 41534.300781 59.048901 44335.21875 67.041496 118605.023438 67.054001 105674.367188 68.049301 71845.1875 79.0541 49902.351562 80.049301 327342.0625 81.057098 69338.007812 81.069702 57970.050781 82.064903 726795.625 86.059898 69430.460938 91.0541 100145.640625 92.0494 45737.261719 93.057198 37884.71875 93.069801 72954.25 94.065002 1436180.75 95.049004 52972.75 95.0728 189982.0 96.044296 51165.800781 96.080597 721232.0 103.0541 65402.898438 108.080704 661141.6875 109.064697 37044.539062 110.059998 122273.8125 112.0756 106468.539062 118.065102 71243.640625 120.080704 1216008.25 138.0914 1224207.75 139.099197 66960.46875 156.102097 1060292.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935655 PEPMASS=314.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14+,16+/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-YYWXWVFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935655 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935655 SCANS=1874 53.038399 74171.539062 55.054001 49058.140625 65.038399 82384.046875 67.041397 227880.578125 67.054001 178046.578125 68.049301 119433.320312 77.038399 58005.730469 79.054001 81385.007812 80.049301 674774.25 81.057098 109111.65625 81.069702 76754.140625 82.064903 734037.8125 86.059799 85196.789062 91.0541 172309.5625 92.049301 75717.757812 93.057198 95240.351562 93.069702 74962.460938 94.065002 1332653.125 95.049004 104631.21875 95.0728 159007.484375 96.044197 81042.539062 96.080597 383298.46875 103.0541 78587.617188 108.080704 694919.1875 110.059898 100017.976562 112.0756 109852.71875 118.065102 98820.5 120.080704 933083.125 138.0914 393611.9375 156.102097 324527.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935656 PEPMASS=314.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14+,16+/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-YYWXWVFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935656 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935656 SCANS=1875 53.038399 109153.210938 55.054001 65859.679688 65.038399 140449.90625 67.041496 310540.34375 67.054001 216054.515625 68.049301 150090.390625 77.038399 87207.710938 79.0541 93520.453125 80.049301 982673.125 81.057098 115621.273438 81.069702 73483.382812 82.064903 564285.9375 86.059898 76996.367188 91.0541 214578.4375 92.049301 86234.851562 93.057198 158847.984375 93.069702 55808.109375 94.065002 1072340.125 95.049004 153997.078125 95.0728 86576.1875 96.044296 96639.929688 96.080704 180267.625 103.054199 70930.148438 105.057297 46792.910156 108.080704 467486.84375 110.059998 84854.59375 112.0756 65465.890625 118.065102 100855.007812 120.080803 551843.0 138.0914 110071.53125 156.102097 73395.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935657 PEPMASS=314.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Heliotrine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]21)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13-,14+,16+/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-YYWXWVFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935657 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935657 SCANS=1876 53.038399 75311.53125 65.0383 95426.59375 67.041397 193600.21875 67.054001 127508.28125 68.049202 99062.109375 77.038399 65486.398438 79.054001 56485.300781 80.049202 633254.125 81.057098 65860.523438 81.069603 45946.21875 82.064903 463641.875 86.059799 51652.109375 91.054001 128267.109375 92.049301 50124.808594 93.057198 105682.03125 93.069702 44967.121094 94.065002 1035101.0625 95.049004 90652.007812 95.0728 97964.320312 96.044197 57984.050781 96.080597 457236.21875 103.0541 46468.339844 108.080704 375346.125 110.059898 87961.882812 112.0756 56164.289062 118.065102 68068.070312 120.080704 739266.1875 138.0914 1398105.75 139.099197 56938.75 156.102097 932978.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935658 PEPMASS=330.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C INCHI=InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16-,17?/m1/s1 INCHIAUX=QSTHEUSPIBEICI-WRHXGLHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935658 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935658 SCANS=1877 45.656601 2553.449951 46.823799 2708.870117 52.175499 2433.110107 52.9175 31159.150391 52.9193 16849.660156 52.920898 10409.450195 59.349201 2714.919922 91.8489 2560.189941 104.910896 2899.97998 112.075302 2845.560059 133.349503 2914.610107 136.075394 11346.910156 138.091293 21864.169922 154.085999 14444.820312 154.663696 3869.540039 155.093094 3292.52002 172.096695 309437.5625 257.647308 2852.340088 316.617188 2413.75 330.191315 6033289.0 331.679504 4313.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013935659 PEPMASS=330.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C INCHI=InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16-,17?/m1/s1 INCHIAUX=QSTHEUSPIBEICI-WRHXGLHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935659 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935659 SCANS=1878 59.049099 35464.769531 80.0495 27955.039062 82.041298 22718.580078 82.065102 19127.949219 83.049004 20584.140625 93.057297 117594.742188 94.065102 132512.265625 98.059998 35550.980469 108.080803 56675.96875 109.064796 30586.240234 110.059998 33234.570312 111.067902 40894.539062 112.075699 111803.773438 120.080704 21316.470703 131.106796 16455.349609 136.075806 264290.3125 137.083603 96371.53125 138.0914 630064.875 154.086395 297693.90625 155.094193 187588.6875 172.097 4540331.5 298.165009 16136.330078 330.191498 1486121.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935660 PEPMASS=330.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C INCHI=InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16-,17?/m1/s1 INCHIAUX=QSTHEUSPIBEICI-WRHXGLHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935660 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935660 SCANS=1879 42.033798 11717.849609 43.017799 28354.089844 52.918999 11536.830078 53.038601 15283.570312 55.0541 43000.808594 57.033501 20173.949219 59.049 118968.101562 61.028301 19298.689453 67.041603 15428.0 67.0541 50231.488281 68.0494 63681.289062 70.065102 15233.049805 71.085503 19130.789062 79.054199 26922.199219 80.0494 156897.65625 81.057297 23365.839844 81.069801 57500.21875 82.041199 100953.96875 82.065002 102547.9375 83.049103 126116.46875 84.080704 16461.560547 91.054199 18065.050781 92.0494 11918.799805 93.057297 466021.78125 94.065102 734586.25 95.072899 26979.740234 96.044403 32248.759766 96.080704 30355.460938 98.059998 123651.929688 100.0756 22796.419922 102.054901 120346.460938 106.065102 100840.210938 108.080803 174487.9375 109.064796 52436.121094 109.0886 17913.539062 110.060097 87091.242188 111.067902 560391.375 112.075699 218456.078125 118.065201 16430.679688 119.072998 13132.75 120.080803 35790.140625 124.075798 162806.828125 126.0914 39618.03125 128.070602 33584.261719 131.106705 17317.5 136.075806 468700.875 137.083694 199835.9375 138.0914 966286.4375 140.070694 14822.410156 142.086395 14558.099609 154.086395 263615.59375 155.094193 304887.59375 172.097 6729845.0 330.191803 109280.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013935661 PEPMASS=330.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C INCHI=InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16-,17?/m1/s1 INCHIAUX=QSTHEUSPIBEICI-WRHXGLHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935661 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935661 SCANS=1880 55.0541 79238.84375 59.049 138127.171875 67.041496 52660.640625 67.0541 90801.679688 68.0494 168840.4375 79.0541 62970.730469 80.0494 567298.6875 81.057198 75047.203125 81.069702 86684.140625 82.041199 117017.390625 82.065002 177506.09375 83.049004 194920.171875 93.057198 726732.0625 94.065002 1573489.875 96.044296 77142.617188 98.059998 128939.867188 102.054901 281564.09375 106.065102 273285.09375 108.080704 232556.453125 110.059998 136344.34375 111.067902 1826721.125 112.0756 132085.203125 124.075699 402227.5625 128.070602 80189.34375 136.075806 425751.90625 137.083603 221019.1875 138.0914 424296.90625 154.086395 143377.3125 155.094193 186420.203125 172.097 3395403.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935662 PEPMASS=330.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C INCHI=InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16-,17?/m1/s1 INCHIAUX=QSTHEUSPIBEICI-WRHXGLHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935662 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935662 SCANS=1881 53.038399 89846.460938 55.054001 100513.796875 59.048901 118484.75 60.044201 94773.671875 67.041496 117995.59375 67.054001 144104.703125 68.049301 286943.34375 79.054001 99247.382812 80.049301 1442736.5 81.057098 124483.882812 81.069702 80725.59375 82.0411 93743.632812 82.064903 217056.6875 83.048897 185511.703125 92.049301 112408.851562 93.057198 796547.625 94.065002 1900062.125 96.044197 133915.0 98.059898 90147.851562 102.054802 257862.34375 106.065002 363840.65625 108.080704 224455.859375 110.059998 213098.453125 111.067802 1975632.75 124.075699 351795.1875 128.070602 73036.132812 136.075699 294574.1875 137.083603 107768.039062 138.0914 145366.015625 155.094193 71568.203125 172.097 975110.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935663 PEPMASS=330.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heliotrine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C INCHI=InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16-,17?/m1/s1 INCHIAUX=QSTHEUSPIBEICI-WRHXGLHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935663 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935663 SCANS=1882 43.0177 63594.808594 53.038399 141002.125 55.054001 102841.09375 59.048901 89168.992188 60.044201 105905.117188 65.038399 108302.953125 66.046204 93937.609375 67.041496 171849.140625 67.054001 178545.765625 68.049301 310350.03125 79.0541 109330.640625 80.049301 2408481.0 81.057098 143403.984375 81.069603 54500.929688 82.0411 55907.648438 82.064903 225496.78125 83.048897 124475.179688 92.049301 193850.40625 93.057198 700322.8125 94.065002 1580601.5 96.044197 169003.28125 102.054802 142819.296875 106.065002 357708.25 108.080704 170836.578125 110.059898 236651.265625 111.067802 1084743.75 124.075699 176242.3125 136.075699 168893.921875 138.0914 65090.808594 172.097 182646.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013935664 PEPMASS=330.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Heliotrine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C INCHI=InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16-,17?/m1/s1 INCHIAUX=QSTHEUSPIBEICI-WRHXGLHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935664 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935664 SCANS=1883 53.038502 112169.828125 55.0541 60876.488281 59.049 78725.429688 65.038498 88515.960938 66.046303 55177.5 67.041496 105572.28125 67.0541 106819.882812 68.049301 171978.890625 79.0541 71645.460938 80.049301 1435986.75 81.057198 73808.070312 81.069702 52012.230469 82.041199 72177.140625 82.065002 157061.9375 83.049004 120728.15625 92.0494 138625.984375 93.057198 548682.0625 94.065002 1099772.625 96.044296 116650.726562 98.059898 73743.25 102.054901 140417.453125 106.065102 242222.234375 108.080704 159164.015625 110.059998 152539.765625 111.067802 997343.4375 112.0756 97248.679688 124.075699 196776.15625 136.075806 298490.125 137.083603 125501.460938 138.0914 411006.625 154.086395 138340.25 155.094193 168306.421875 172.097 3479589.5 330.191711 190516.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013935665 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935665 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935665 SCANS=1884 41.7752 925.460022 44.846401 1013.210022 45.513699 1096.099976 48.505402 918.090027 50.670601 1180.839966 52.9179 23033.029297 52.919498 14506.379883 54.4758 1167.25 55.2304 722.099976 59.423801 1029.459961 61.458599 1158.650024 63.252102 994.77002 64.272797 1053.76001 68.797897 1266.959961 73.292603 648.659973 73.384003 1023.530029 74.262299 1152.52002 74.9515 1009.210022 75.430099 1071.160034 78.338402 985.530029 79.303001 727.22998 82.590302 1136.219971 84.2509 634.059998 85.244003 1106.77002 88.744301 964.869995 91.170303 1166.22998 94.058899 4250.859863 94.064796 174784.09375 94.071701 859.52002 94.575996 850.320007 103.721001 1046.469971 120.080498 46135.21875 128.542099 764.619995 130.237198 1125.160034 130.524994 669.130005 134.149506 1199.390015 137.922195 642.02002 138.091095 876450.0625 139.099106 8704.259766 145.305099 1250.23999 145.892593 1086.75 151.549194 691.01001 154.662003 761.570007 154.676697 1802.290039 156.101807 64220.101562 159.608002 1063.339966 180.585999 732.48999 181.475906 980.450012 189.113098 1116.219971 206.943497 736.210022 210.191895 1145.01001 226.037292 1183.160034 230.103699 1064.099976 248.437897 823.400024 256.154785 2718.439941 272.714691 1032.810059 298.899506 3097.159912 300.180786 3109577.75 301.470215 1872.329956 END IONS BEGIN IONS TITLE=CCMSLIB00013935666 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935666 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935666 SCANS=1885 43.017799 2549.01001 52.917801 6778.470215 52.9189 3196.820068 52.919899 2909.889893 53.038799 1943.880005 67.054199 5024.279785 73.064796 9602.55957 78.033798 3522.810059 80.049599 3140.659912 82.065102 32072.949219 86.059998 2354.659912 93.057701 3006.439941 93.839699 2843.290039 94.065102 1978065.625 94.291496 2622.100098 95.072899 17624.869141 96.044296 5613.919922 96.080704 37608.851562 108.080803 12800.19043 110.096397 4717.140137 112.075897 5249.75 117.091202 4251.330078 120.080803 445715.21875 127.0755 2531.699951 137.690903 2128.830078 138.0914 2026268.625 138.494003 2791.080078 139.099197 155173.625 140.106995 10803.599609 156.102005 650455.125 210.149094 22700.919922 256.154602 15162.94043 300.181 408012.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013935667 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935667 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935667 SCANS=1886 43.0177 10591.929688 52.917702 6773.790039 52.918999 17380.25 53.038502 7006.600098 55.054001 5826.430176 65.038498 5790.009766 67.041496 28341.660156 67.054001 40820.25 68.0494 7259.080078 73.064598 17640.679688 78.033699 9818.070312 79.0541 9026.269531 80.049301 30310.339844 81.057198 6207.680176 81.069702 8963.830078 82.064903 141307.65625 84.044296 6907.620117 86.059898 27848.210938 91.0541 10811.30957 93.057297 12725.299805 93.069801 12870.839844 94.065002 2824596.0 95.049004 10412.969727 95.0728 156128.6875 96.044296 36237.589844 96.080597 138899.53125 103.0541 11129.330078 108.080704 69157.820312 109.064697 9330.669922 110.059998 11007.620117 110.096397 25936.550781 112.075699 91291.101562 118.065201 13601.139648 120.080803 521351.21875 126.091499 17547.310547 138.091507 584906.1875 139.099197 264375.71875 140.106995 10603.55957 156.102097 1398282.25 210.149399 14305.179688 300.181885 15052.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013935668 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935668 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935668 SCANS=1887 67.041496 99332.921875 67.054001 129565.171875 68.049301 28663.0 79.0541 28652.689453 80.049301 125118.726562 81.057098 26435.25 81.069702 26074.390625 82.064903 265247.3125 86.059898 91089.796875 91.0541 40701.121094 93.057198 44721.710938 94.065002 2139149.5 95.049004 37295.269531 95.0728 293806.6875 96.044296 96065.84375 96.080597 191243.9375 108.080704 191396.125 110.059998 26381.039062 110.096397 45140.589844 112.0756 268790.8125 118.065102 28470.539062 120.080803 295665.4375 126.0914 52824.039062 138.0914 215314.453125 139.099197 116505.859375 156.102097 1034951.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935669 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935669 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935669 SCANS=1888 41.038399 18749.980469 42.033699 18864.400391 43.0177 23870.349609 53.038399 45463.839844 55.054001 38809.390625 56.049301 25889.259766 65.038399 59569.570312 67.041496 173958.90625 67.054001 226080.296875 68.049301 68504.992188 77.038399 30591.089844 78.033699 32196.890625 79.054001 48171.101562 80.049301 273192.875 81.057098 56709.140625 81.069702 38219.089844 82.064903 355070.4375 84.044197 32970.730469 84.080597 22384.259766 85.052101 28136.919922 86.059898 122300.5625 91.0541 75110.367188 92.049301 19625.869141 93.057198 100037.421875 93.069702 23830.849609 94.065002 1584598.25 95.049004 67140.96875 95.0728 222540.8125 96.044296 148846.484375 96.080597 159830.921875 103.0541 23087.839844 108.080704 240772.4375 110.059998 39528.320312 110.096397 39524.738281 112.0756 272871.875 118.065102 32625.419922 120.080704 143664.4375 126.0914 47322.851562 138.0914 112478.03125 139.099197 25545.970703 156.102097 389107.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935670 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935670 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935670 SCANS=1889 41.038399 30657.949219 42.033699 26195.310547 43.0177 28307.320312 53.038399 69053.632812 55.054001 49033.300781 56.049301 31547.699219 58.064999 22915.25 65.038399 103445.867188 67.041496 210430.375 67.054001 255559.96875 68.049301 105994.507812 77.038399 44911.28125 78.0336 43268.539062 79.0541 54331.371094 80.049301 414201.0625 81.057098 68209.671875 81.069702 40050.238281 82.064903 326357.375 84.044197 33707.421875 84.080597 22502.490234 85.052101 34142.058594 86.059898 109091.070312 91.0541 90714.171875 92.049301 21404.259766 93.057198 147991.265625 94.065002 1168482.25 95.049004 85204.273438 95.0728 105288.6875 96.044296 145685.296875 96.080597 88723.453125 108.080704 171232.25 110.059998 43855.019531 112.0756 149234.546875 118.065102 28324.060547 120.080704 58118.488281 126.091301 23511.810547 138.0914 42103.378906 156.102097 95810.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013935671 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Indicine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935671 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935671 SCANS=1890 53.038399 48128.078125 55.0541 28789.279297 65.038399 73722.03125 67.041496 152995.0625 67.054001 159195.171875 68.049301 73851.109375 77.038399 37074.5 78.033699 29451.75 79.0541 33547.75 80.049301 310828.125 81.057098 39494.371094 82.065002 248945.6875 86.059898 75716.84375 91.0541 58191.519531 93.057198 106762.882812 94.065002 1916943.75 95.049004 59234.371094 95.0728 162017.515625 96.044296 105366.882812 96.080704 125151.078125 108.080704 139107.84375 110.059998 30906.369141 112.0756 155089.796875 120.080704 261385.921875 126.0914 29253.650391 138.0914 266247.875 139.099197 130581.3125 156.102005 871736.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935672 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-PZIGJSDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935672 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935672 SCANS=1891 49.209 1986.23999 50.5303 1895.160034 52.917198 11493.80957 52.918999 29338.570312 52.9202 5280.669922 57.944599 2402.070068 68.8106 2069.090088 71.723198 1791.310059 87.855499 1928.670044 91.212097 1842.609985 104.098999 2118.860107 122.325302 1811.27002 136.075195 2579.209961 136.776199 1811.800049 138.091202 26088.300781 155.093506 3590.77002 172.096695 67792.328125 174.914398 2043.910034 223.6008 1986.27002 316.175812 4304627.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935673 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-PZIGJSDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935673 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935673 SCANS=1892 82.041298 28443.419922 93.057297 98956.273438 94.065102 122942.5625 108.080803 44731.230469 111.068001 32097.699219 112.075699 53347.230469 136.075897 243419.46875 137.083694 80732.171875 138.091507 790768.4375 139.099197 30874.880859 154.086502 186622.6875 155.094299 241601.546875 172.097107 1359854.625 226.144196 61537.210938 272.149689 39128.769531 316.176086 1516122.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935674 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-PZIGJSDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935674 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935674 SCANS=1893 55.054199 38123.070312 68.0494 55005.261719 73.064697 48323.261719 80.0495 105906.109375 81.069801 37203.511719 82.041298 137096.265625 82.065102 74070.9375 83.049103 123975.476562 93.057297 494517.3125 94.065102 784129.375 95.072899 52282.03125 98.060097 84630.039062 102.055 47143.199219 106.065201 58845.21875 108.080803 152212.59375 109.064903 45444.820312 110.060097 66085.632812 111.068001 305516.875 112.075798 156077.046875 118.0653 36300.511719 126.091499 49443.691406 136.075897 499161.28125 137.083694 169637.640625 138.091507 1651501.5 154.086502 213475.234375 155.094299 389266.65625 172.097107 2637101.75 226.144196 54423.109375 316.176208 165586.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013935675 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-PZIGJSDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935675 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935675 SCANS=1894 43.0177 48119.320312 55.0541 64021.210938 67.041496 43453.871094 67.0541 66500.101562 68.049301 117368.242188 73.064697 47815.710938 80.0494 314757.78125 81.069702 55014.578125 82.041199 143247.5 82.065002 123042.867188 83.049004 193644.953125 92.0494 42843.671875 93.057198 793597.375 94.065002 1785458.5 95.0728 44110.75 96.044296 62560.191406 96.080704 49677.601562 98.059998 84512.4375 102.054901 88131.078125 106.065102 156803.875 108.080704 174172.515625 110.059998 92098.25 111.067802 933456.75 112.075699 100995.757812 124.075699 42625.488281 128.070694 43771.300781 136.075806 390028.9375 137.083603 164870.9375 138.0914 810251.5625 154.086395 103454.992188 155.094193 182703.46875 172.097 1370147.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935676 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-PZIGJSDBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935676 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935676 SCANS=1895 43.0177 53913.789062 53.038399 54069.070312 55.054001 84850.203125 65.0383 51823.75 66.046204 60011.699219 67.041496 101648.1875 67.054001 114000.898438 68.049202 167330.3125 79.054001 54298.511719 80.049301 765550.9375 81.057098 65565.273438 82.0411 91649.039062 82.064903 147154.328125 83.048897 166457.84375 92.049301 114931.289062 93.057198 827132.875 94.065002 2024477.875 96.044197 95811.671875 96.080597 57720.449219 102.054802 86267.1875 106.065002 183564.546875 108.080704 149149.640625 110.059998 118702.90625 111.067802 1052865.5 112.0756 51023.910156 136.075806 240680.375 137.083603 81258.9375 138.0914 247229.9375 155.094193 62677.851562 172.097107 363896.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013935677 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indicine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 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70.857803 2175.949951 94.058701 2119.800049 94.064796 218278.578125 94.071899 2049.419922 120.080498 58351.621094 138.091095 1206100.625 139.099304 10504.870117 156.101807 75570.5625 256.152802 3312.689941 300.180908 3868659.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935687 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-OPQSFPLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935687 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935687 SCANS=1906 43.017899 2984.100098 52.917599 3867.949951 52.918999 3780.830078 52.920101 2318.669922 67.054199 6258.680176 73.064796 11901.139648 78.033798 4637.419922 80.049599 3556.469971 82.065102 41913.199219 86.059998 2870.48999 93.057602 3486.149902 93.839996 3215.98999 94.065102 2508159.75 94.291199 4124.140137 95.072899 21238.669922 96.044296 7509.5 96.080803 49058.890625 108.080803 15805.580078 109.065002 2236.570068 110.096497 5589.140137 112.075897 5484.359863 117.091103 5300.52002 120.080803 551659.625 127.075699 3300.23999 137.690796 3864.600098 138.0914 2680366.5 138.493896 3387.540039 139.099197 197721.953125 140.106995 14240.25 156.102005 808811.0625 210.1492 30455.980469 256.154602 17900.150391 300.180908 511650.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935688 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-OPQSFPLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935688 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935688 SCANS=1907 43.0177 13672.410156 52.9174 9373.209961 52.918701 9710.200195 52.919701 9780.759766 53.038502 8149.870117 67.041496 36443.019531 67.054001 54173.871094 68.0494 8874.080078 73.064598 22348.599609 78.033699 13055.820312 79.0541 11557.009766 80.049301 39826.851562 81.069801 13423.959961 82.064903 183261.328125 84.044296 8091.740234 86.059898 36022.898438 91.0541 14249.120117 93.057198 16968.169922 93.069801 16094.780273 94.065002 3648277.75 95.049004 14963.629883 95.0728 202137.875 96.044296 46399.148438 96.080597 183169.96875 103.0541 15078.879883 108.080704 85658.210938 109.064796 12378.389648 110.059998 13949.419922 110.096397 31735.779297 112.075699 118832.25 118.065102 18195.240234 120.080803 657214.4375 126.091499 22285.919922 138.091507 771919.5 139.099197 353760.3125 140.107101 15402.320312 156.102097 1792810.875 210.149399 20237.810547 300.181793 19335.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013935689 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-OPQSFPLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935689 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935689 SCANS=1908 65.038399 30215.349609 67.041496 131481.4375 67.0541 167481.828125 68.049301 37531.078125 79.0541 39224.550781 80.049301 160395.8125 81.057198 32960.75 81.069702 34164.46875 82.065002 340253.28125 86.059898 113052.046875 91.0541 53265.851562 93.057198 57272.339844 93.069801 30883.990234 94.065002 2730143.75 95.049004 47925.828125 95.0728 381200.96875 96.044296 122646.539062 96.080704 252384.765625 103.0541 29404.789062 108.080704 243132.6875 110.059998 32626.880859 110.096397 57868.519531 112.075699 351935.4375 118.065201 36599.328125 120.080803 378000.4375 126.0914 66160.132812 138.091507 275062.71875 139.099197 154326.96875 156.102097 1360671.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935690 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-OPQSFPLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935690 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935690 SCANS=1909 53.038399 57114.519531 55.054001 49965.46875 65.038399 77381.46875 67.041496 219730.71875 67.054001 289954.84375 68.049301 88089.992188 79.0541 60658.488281 80.049301 349979.1875 81.057098 74069.9375 81.069702 49379.550781 82.064903 454668.65625 86.059898 156641.671875 91.0541 92695.648438 93.057198 124394.070312 94.065002 2003535.0 95.049004 81205.09375 95.0728 289660.65625 96.044296 184394.78125 96.080597 202300.515625 108.080704 302354.46875 110.059998 50991.761719 110.096397 49704.410156 112.0756 352888.0 120.080803 182655.046875 126.0914 65622.71875 138.0914 149128.109375 156.102097 511633.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013935691 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-OPQSFPLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935691 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935691 SCANS=1910 41.038399 37524.871094 42.033699 34594.339844 43.0177 33291.371094 53.038399 87010.132812 55.054001 65645.109375 56.049301 39928.640625 58.064899 32232.320312 65.038399 130007.757812 67.041496 269306.96875 67.054001 327659.03125 68.049301 136262.40625 77.038399 54049.398438 78.0336 52455.359375 79.0541 70408.726562 80.049301 537631.8125 81.057098 92566.140625 81.069702 54556.351562 82.064903 424740.3125 84.044197 43468.601562 85.052002 45583.679688 86.059898 141104.40625 91.0541 116248.15625 93.057198 187802.875 94.065002 1499151.5 95.049004 111140.320312 95.0728 135097.875 96.044296 182084.484375 96.080597 121034.0625 108.080704 219116.5625 110.059998 60029.519531 112.0756 198240.46875 118.065102 37416.878906 120.080704 75940.742188 126.091301 32014.400391 138.0914 53321.980469 156.102097 129287.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935692 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Intermedine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-OPQSFPLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935692 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935692 SCANS=1911 53.038399 64028.429688 65.038399 101317.789062 67.041496 207531.8125 67.054001 221399.703125 68.049301 103715.867188 80.049301 430788.40625 81.057098 55725.238281 82.064903 338805.875 86.059898 102080.039062 91.0541 79928.460938 93.057198 145491.1875 94.065002 2591368.75 95.049004 82195.570312 95.0728 217939.5 96.044296 139195.765625 96.080597 166061.078125 108.080704 186465.34375 112.0756 210620.34375 120.080704 345252.34375 138.0914 371156.15625 139.099197 179356.71875 156.102097 1189770.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935693 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-JXSDSIQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935693 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935693 SCANS=1912 52.918301 31591.890625 52.919899 8594.040039 136.075806 7249.0 138.091003 18047.300781 154.085907 3144.320068 154.675705 2988.959961 155.093506 7009.160156 172.096695 50976.988281 316.175903 3658588.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935694 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-JXSDSIQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935694 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935694 SCANS=1913 82.041298 23786.240234 93.057404 83206.726562 94.065201 103438.523438 108.080902 35165.289062 111.068001 23431.800781 112.075798 48640.109375 136.076004 201605.140625 137.083801 64603.191406 138.091507 635598.4375 139.099396 24243.210938 154.086594 156935.84375 155.094406 202551.578125 172.097107 1144662.5 226.144501 51504.160156 272.149811 36742.75 316.176208 1222228.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935695 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-JXSDSIQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935695 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935695 SCANS=1914 68.0495 46110.5 73.064796 40711.199219 80.0495 84385.578125 82.041298 112978.65625 82.065102 61035.378906 83.049103 97890.046875 93.057404 408580.6875 94.065201 642312.8125 95.072998 40581.828125 98.060097 70558.898438 102.055 38539.339844 106.065201 49323.808594 108.080902 119583.070312 109.064903 37977.011719 110.060204 55611.921875 111.068001 247276.875 112.075798 126847.992188 126.091499 38009.871094 136.075897 411646.5 137.083801 137870.1875 138.091507 1372774.125 154.086594 178945.765625 155.094299 319187.4375 172.097107 2135170.0 226.144302 44815.929688 316.176086 137587.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013935696 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-JXSDSIQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935696 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935696 SCANS=1915 43.0177 38202.199219 55.0541 54695.269531 67.041496 35205.941406 67.0541 55745.609375 68.049301 94353.273438 73.064598 38444.570312 80.049301 256913.4375 81.069702 44033.371094 82.041199 117576.273438 82.065002 104824.140625 83.049004 155985.0 93.057198 643842.625 94.065002 1453662.625 95.0728 35655.839844 96.044296 50696.78125 96.080704 41443.089844 98.059998 68113.226562 102.054901 68152.5625 106.065102 128190.796875 108.080704 139997.296875 110.059998 71803.367188 111.067802 779283.625 112.0756 80022.0625 124.075699 35235.761719 128.070602 38589.75 136.075806 319656.3125 137.083603 138312.921875 138.0914 682768.75 154.086502 84226.09375 155.094193 150226.765625 172.097 1137374.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935697 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-JXSDSIQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935697 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935697 SCANS=1916 43.0177 46027.390625 53.038399 45351.519531 55.054001 68819.421875 65.038399 44753.628906 66.046204 49688.191406 67.041496 84937.679688 67.054001 95403.140625 68.049301 137299.890625 79.0541 43637.429688 80.049301 660859.625 81.057098 53863.910156 81.069702 41974.121094 82.041199 79736.992188 82.064903 119924.039062 83.049004 138554.953125 92.0494 96897.859375 93.057198 700092.3125 94.065002 1694664.125 96.044296 79481.898438 96.080704 46805.28125 98.059898 39375.550781 102.054901 70344.429688 106.065102 155631.015625 108.080704 123380.757812 110.059998 97103.03125 111.067902 876955.375 112.0756 43919.558594 136.075806 202007.78125 137.083694 66247.09375 138.091507 207054.3125 155.094299 52859.039062 172.097107 305978.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935698 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Intermedine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-JXSDSIQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935698 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935698 SCANS=1917 43.017799 47585.121094 53.038502 80585.828125 55.0541 68429.242188 65.038498 85778.25 66.046303 87524.570312 67.041603 134723.65625 67.0541 130712.601562 68.0494 150392.328125 79.054199 51102.699219 80.0494 1100703.75 81.057297 58707.339844 82.041298 43224.660156 82.065102 120394.796875 83.049103 88867.53125 92.0495 183139.09375 93.057297 559432.0625 94.065102 1299835.0 95.049103 36297.988281 96.044403 103473.828125 96.080803 35056.878906 102.055 39190.398438 106.065201 133188.421875 108.080902 90391.882812 110.060097 107353.632812 111.068001 493408.5 136.075897 105669.71875 138.091599 63246.871094 172.097305 53748.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013935699 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Intermedine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-JXSDSIQZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935699 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935699 SCANS=1918 53.038502 72258.75 65.038498 76627.273438 66.046303 53468.640625 67.041603 90886.796875 67.0541 78839.4375 68.0494 98658.226562 80.0494 723504.3125 82.041298 77742.507812 82.065102 98764.40625 83.049103 96479.507812 92.0495 131191.234375 93.057297 517771.3125 94.065102 1039810.6875 96.044403 77917.859375 106.065201 106943.773438 108.080803 104422.617188 110.060097 86289.132812 111.067902 478228.59375 112.075699 67224.390625 136.075897 258246.8125 137.083694 95087.929688 138.091507 667175.75 154.086502 99554.171875 155.094299 175964.625 172.097107 1255768.125 316.176208 181080.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935700 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-WKMWQDDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935700 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935700 SCANS=1919 52.917801 16783.089844 52.918999 18793.589844 52.9202 5449.600098 120.072197 3398.52002 120.080498 105183.078125 122.096298 9549.299805 123.103897 18996.550781 154.676895 3490.560059 155.106506 5748.200195 262.143585 7369.52002 280.154205 29562.679688 308.149597 16918.970703 352.17569 1857264.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935701 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-WKMWQDDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935701 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935701 SCANS=1920 70.065102 42220.890625 80.0494 142427.828125 93.069901 32949.808594 94.065102 69698.320312 96.080803 20181.699219 105.069901 20091.820312 108.080803 24577.359375 113.059799 18570.939453 115.075401 52049.589844 120.080902 632470.1875 121.088699 13793.370117 122.096497 284353.28125 123.104401 372404.53125 136.075897 17747.839844 138.091507 49318.101562 140.107193 61709.5 146.096603 19412.740234 148.075806 15453.129883 155.106903 283846.46875 162.091599 63214.691406 165.091293 19527.050781 183.101807 24470.919922 200.143799 21699.849609 216.138794 19104.210938 218.154404 22337.679688 234.149307 49765.269531 262.144287 99490.6875 264.159912 27924.560547 280.154907 194369.65625 308.149811 78779.960938 352.175995 394748.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013935702 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-WKMWQDDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935702 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935702 SCANS=1921 67.0541 46162.351562 70.065002 219782.828125 71.049004 29024.230469 79.0541 92685.84375 80.049301 268072.125 82.065002 43716.96875 91.0541 88897.039062 93.069801 158986.890625 94.065002 250529.296875 95.049004 66068.671875 95.072899 32481.179688 95.085403 45212.710938 96.080704 53588.429688 97.064697 47554.238281 103.054199 38025.238281 105.069801 99658.40625 106.065102 39106.199219 107.072899 44654.851562 108.080704 98210.21875 110.096397 33316.191406 113.059601 108959.367188 115.075302 52495.800781 118.065201 34015.390625 120.080803 925779.1875 121.0886 41059.558594 122.096397 548299.6875 123.104202 372958.21875 134.096497 26834.599609 136.075806 27858.220703 137.096207 56970.390625 138.0914 89964.34375 140.106995 134903.875 146.096497 37204.339844 148.075806 34332.101562 155.106705 549588.25 162.091507 131394.59375 165.091202 36164.761719 183.101807 36182.050781 234.1492 58542.769531 262.144196 42690.898438 280.154785 59992.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013935703 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-WKMWQDDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935703 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935703 SCANS=1922 43.0177 47672.480469 55.054001 32203.820312 67.054001 125601.820312 68.049301 53427.0 69.033302 52661.039062 69.069702 33781.921875 70.065002 339384.03125 71.048897 58861.21875 77.038399 76517.132812 79.0541 186466.265625 80.049301 294042.96875 81.069702 44261.671875 82.065002 75356.71875 91.0541 209723.671875 93.069801 199057.78125 94.065002 343777.3125 95.049004 199145.03125 95.0728 40681.539062 95.085403 68078.859375 96.080704 53939.050781 97.064697 50563.859375 103.0541 72559.851562 105.069801 126563.757812 106.065102 75847.117188 107.072899 88685.632812 108.080704 115254.351562 109.064697 55598.378906 109.101097 37781.789062 110.096397 54778.460938 113.059601 129928.890625 118.065102 61457.699219 120.080803 728014.125 121.0886 35746.230469 122.096397 329715.625 123.104202 124442.398438 134.096497 40798.421875 137.096207 67980.0 138.0914 50073.929688 140.106995 123264.632812 155.106796 226722.90625 162.091599 60025.261719 END IONS BEGIN IONS TITLE=CCMSLIB00013935704 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-WKMWQDDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935704 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935704 SCANS=1923 43.0177 67349.65625 53.038399 46620.148438 55.054001 44580.128906 65.038399 40660.570312 67.041397 28171.150391 67.054001 177746.765625 68.049202 70497.21875 69.033302 58947.578125 69.069603 29247.970703 70.064903 348584.375 71.048897 52001.460938 77.038399 138946.625 79.054001 215766.453125 80.049202 308025.28125 81.057098 33923.949219 81.069603 47318.171875 82.064903 92367.132812 91.054001 292305.6875 93.057098 47003.820312 93.069702 137541.03125 94.064903 339199.1875 95.048897 317991.78125 95.072701 32627.369141 95.085297 49434.71875 96.080597 40525.578125 97.064598 31206.060547 103.054001 84056.34375 105.044601 30481.900391 105.069702 87831.40625 106.065002 117989.617188 107.0728 81837.226562 108.080597 92779.507812 109.064697 51199.058594 109.100998 27659.380859 110.059898 30937.890625 110.096298 63268.019531 113.059502 66944.0625 118.065002 76860.460938 119.072899 28483.039062 120.080597 479579.21875 122.096298 140361.46875 123.104103 29357.119141 134.096298 31349.619141 137.095993 29244.630859 140.106903 69084.617188 155.106598 38615.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013935705 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-WKMWQDDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935705 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935705 SCANS=1924 41.038399 31685.240234 43.0177 77216.820312 51.0228 49010.878906 53.038399 71052.65625 55.0541 49044.589844 65.038399 78464.5625 67.041496 41483.550781 67.054001 187530.046875 68.049301 83308.289062 69.033302 45839.128906 70.065002 302147.0625 71.049004 30376.929688 77.038399 192666.953125 79.0541 205892.484375 80.049301 319649.53125 81.057098 35453.878906 81.069702 39865.160156 82.065002 90716.601562 91.0541 311376.09375 92.049301 28823.679688 93.057198 64459.691406 93.069801 78661.429688 94.065002 285520.4375 95.049004 385954.71875 95.085403 27015.630859 96.044296 27064.160156 96.080704 27329.310547 103.0541 75629.15625 105.044701 39504.171875 105.057198 32040.519531 105.069801 47413.808594 106.065002 141918.0625 107.072899 59450.910156 108.080704 70456.507812 109.064697 32987.171875 110.059998 30966.519531 110.096397 57047.851562 118.065102 83151.53125 120.080704 279539.09375 122.096397 56738.871094 140.106995 27563.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013935706 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Jacobine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 INCHIAUX=IAPHXJRHXBQDQJ-WKMWQDDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935706 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935706 SCANS=1925 51.0229 54895.851562 53.038502 59068.351562 65.038498 75476.523438 67.0541 159662.9375 68.0494 85854.242188 70.065002 358394.21875 77.038498 203591.125 79.054199 220074.65625 80.0494 416118.375 82.065102 93626.09375 91.054199 303536.96875 93.057297 60072.328125 93.069901 166881.515625 94.065102 380071.71875 95.049103 340632.71875 96.080803 52970.730469 103.054199 82292.5625 105.069901 106276.632812 106.065201 142104.59375 107.072998 80708.523438 108.080803 123338.710938 110.096497 66204.851562 113.0597 98615.359375 118.065201 96822.921875 120.080803 816466.4375 122.096497 386041.09375 123.104301 233012.9375 138.091507 63083.25 140.107101 124064.609375 155.106903 383267.0 162.091599 97708.773438 234.149307 71348.351562 262.144409 72787.15625 280.154999 122736.328125 308.150085 61705.390625 352.176697 135066.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013935707 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-SAJQNFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935707 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935707 SCANS=1926 52.9179 27986.289062 52.919399 14896.889648 120.080498 14902.0 296.149414 48825.441406 368.170685 1826696.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935708 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-SAJQNFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935708 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935708 SCANS=1927 79.0541 13856.160156 80.049301 28714.820312 91.0541 29888.630859 93.057198 24111.109375 93.069702 34731.539062 94.065002 48876.128906 95.049004 16843.740234 95.0728 127335.617188 96.080597 23758.880859 106.065002 43396.941406 108.080597 23284.720703 110.096397 14979.799805 113.059601 25187.080078 118.065002 172953.5 119.072899 185975.375 120.080704 482954.125 121.088501 182200.234375 122.096298 97008.8125 124.0756 18384.529297 136.075699 46449.128906 138.091293 74232.40625 139.099106 238084.546875 154.086304 30956.669922 156.101807 39923.351562 190.122696 26090.609375 296.149506 477498.96875 324.144592 19529.150391 368.170807 425510.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935709 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-SAJQNFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935709 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935709 SCANS=1928 67.0541 43994.730469 68.049301 38211.210938 77.038399 45030.800781 79.0541 83740.46875 80.049301 151234.546875 82.065002 35015.078125 91.0541 173831.15625 93.057198 154430.765625 93.069702 118208.1875 94.065002 290450.125 95.049004 125299.039062 95.0728 307333.46875 96.080704 83455.976562 106.065002 170001.96875 108.080704 96020.929688 110.059898 46479.0 110.096298 41859.320312 113.059601 141288.15625 118.065102 349194.15625 119.072899 378217.53125 120.080704 1558403.375 121.088501 380629.46875 122.096298 255032.296875 124.0756 65133.378906 136.075699 98394.257812 138.091293 142305.203125 139.099106 215510.265625 154.086304 41342.230469 156.101898 85353.65625 162.091507 36313.890625 163.099197 35310.140625 190.122803 106595.421875 192.065598 37107.21875 296.149597 247830.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013935710 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-SAJQNFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935710 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935710 SCANS=1929 53.038399 48096.730469 67.054001 87444.492188 68.049301 56364.148438 77.038399 108249.921875 79.054001 144715.34375 80.049202 260298.5625 81.069603 42360.78125 82.064903 45824.929688 91.054001 301545.75 92.049301 49151.039062 93.057098 292178.375 93.069702 112724.8125 94.064903 586874.9375 95.048897 249572.703125 95.072701 209968.953125 96.080597 85420.5 103.0541 41663.101562 106.065002 262264.28125 108.080597 135020.59375 110.059898 58951.960938 113.059502 144065.09375 118.065002 429866.3125 119.0728 318777.09375 120.080597 1810517.75 121.088501 216891.390625 122.096298 193029.375 124.0756 61568.550781 136.075607 85504.757812 138.091293 82517.570312 139.099106 51864.28125 156.101898 58853.671875 162.0914 70937.382812 190.122696 62076.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013935711 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-SAJQNFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935711 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935711 SCANS=1930 43.0177 50561.628906 53.038502 75088.046875 65.038498 77318.09375 67.041496 56935.558594 67.0541 106153.78125 68.049301 59442.269531 77.038498 155230.984375 79.0541 166296.40625 80.0494 330407.53125 91.054199 360471.78125 92.0494 87881.359375 93.057198 342739.53125 93.069801 82827.140625 94.065102 705199.0625 95.049103 323334.65625 95.072899 101831.851562 96.080704 58950.441406 103.054199 53328.410156 106.065102 272709.34375 108.080803 123145.84375 110.059998 67573.726562 113.0597 60464.488281 117.057297 57484.398438 118.065201 479937.75 119.072998 183898.8125 120.080803 1499479.375 121.0886 70463.851562 122.096497 98154.0 136.075806 56970.941406 162.091599 53522.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013935712 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacobine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-SAJQNFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935712 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935712 SCANS=1931 43.0177 55932.53125 51.0228 64721.179688 53.038399 93595.226562 65.038399 115452.882812 66.046204 54193.0 67.041397 81778.546875 67.054001 107104.0625 68.049301 52589.820312 77.038399 175000.796875 79.054001 165114.0625 80.049301 362034.0 91.054001 360722.71875 92.049301 141964.984375 93.057098 292612.0625 93.069702 65773.710938 94.065002 600856.6875 95.048897 327560.53125 95.0728 37814.839844 96.044197 57314.730469 103.0541 54987.75 106.065002 226849.015625 108.080597 93837.71875 110.059898 90647.71875 117.057198 92855.5625 118.065002 447741.96875 119.072899 99055.40625 120.080704 1047638.0625 122.096298 49058.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013935713 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Jacobine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(C[C@H]1C)O[C@H]4C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1 INCHIAUX=NKRQJWQYBNTAEV-SAJQNFQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935713 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935713 SCANS=1932 53.038399 53214.039062 65.038399 95002.101562 67.041397 48569.960938 67.054001 71946.820312 68.049301 42028.75 77.038399 137936.953125 79.054001 124664.210938 80.049301 277527.625 91.054001 293783.0625 92.049301 108457.757812 93.057098 232783.96875 93.069702 81040.25 94.065002 456061.84375 95.048897 243344.6875 95.0728 141768.8125 96.044197 44889.648438 96.080597 52624.261719 103.0541 43286.46875 106.065002 207158.578125 108.080704 93817.359375 110.059898 80185.898438 113.059601 75290.75 117.057198 74797.828125 118.065002 429622.78125 119.072899 224768.34375 120.080704 1334448.5 121.088501 172025.9375 122.096298 135672.640625 136.075699 65528.851562 138.091293 72395.78125 139.099106 97285.476562 156.101898 49968.488281 162.0914 43371.25 190.122803 63925.519531 296.149811 480331.875 368.171112 157252.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013935714 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)[C@H](O)C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 INCHIAUX=FMWJEBGSMAOQNN-YLFNNMARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935714 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935714 SCANS=1933 40.375198 1051.390015 41.7136 971.590027 43.2178 975.320007 43.850601 878.539978 44.2929 938.700012 46.223301 1168.280029 46.369701 1015.669983 47.600498 996.51001 52.917599 12228.629883 52.918999 21655.25 52.920101 3221.219971 53.880901 1011.390015 54.4482 892.73999 57.8009 892.590027 62.726898 816.869995 67.475098 900.669983 70.016098 749.099976 72.749603 748.22998 73.925003 1099.880005 79.614998 769.830017 80.2117 1251.170044 98.393303 925.5 106.535103 1262.099976 120.072304 758.780029 120.080498 114511.648438 129.959305 913.299988 138.090897 3995.889893 144.752396 1003.320007 154.662598 977.799988 154.6772 2473.860107 162.261597 749.909973 182.345001 875.109985 233.028595 925.030029 289.104706 800.099976 370.18631 932588.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935715 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)[C@H](O)C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 INCHIAUX=FMWJEBGSMAOQNN-YLFNNMARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935715 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935715 SCANS=1934 52.918301 9440.530273 94.064903 98349.53125 120.080597 296700.34375 122.096199 27520.259766 123.103996 21932.259766 138.091202 216278.8125 140.106796 22256.230469 141.090897 8630.459961 156.101593 11184.519531 326.160797 26484.429688 342.191498 15862.389648 370.186401 397947.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013935716 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)[C@H](O)C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 INCHIAUX=FMWJEBGSMAOQNN-YLFNNMARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935716 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935716 SCANS=1935 70.065002 19895.869141 80.0494 36808.96875 82.065102 22044.839844 91.054199 16752.400391 93.069901 29225.039062 94.065102 1006275.6875 96.080704 57721.75 97.064796 52684.601562 103.054199 16514.839844 108.080803 36255.679688 120.080803 792058.6875 122.096497 135898.90625 123.104301 108657.960938 136.075897 20889.589844 138.091507 726741.3125 139.099304 43789.929688 140.107101 115974.3125 141.091202 36493.699219 155.106903 42031.578125 156.102203 164719.5 280.155212 21364.75 326.160614 23957.099609 342.191315 16593.080078 370.187012 64924.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013935717 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)[C@H](O)C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 INCHIAUX=FMWJEBGSMAOQNN-YLFNNMARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935717 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935717 SCANS=1936 67.054001 52778.640625 68.049301 21823.980469 70.064903 61240.050781 79.0541 40412.898438 80.049301 78085.851562 82.064903 67099.476562 91.0541 55801.960938 93.069801 61350.519531 94.065002 1479285.375 95.049004 39817.101562 95.0728 54026.371094 96.044296 31784.369141 96.080597 146431.203125 97.064598 94728.726562 103.0541 36516.71875 108.080704 74545.617188 110.096397 28541.210938 112.075699 32569.380859 113.0597 28687.099609 118.065102 36016.800781 120.080803 701671.0 122.096397 112890.992188 123.104301 65835.476562 138.0914 280489.09375 139.099304 60631.828125 140.107101 107020.390625 155.106903 39676.148438 156.102203 303674.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013935718 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)[C@H](O)C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 INCHIAUX=FMWJEBGSMAOQNN-YLFNNMARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935718 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935718 SCANS=1937 43.0177 21025.759766 53.038399 23834.779297 65.038399 27538.199219 67.041496 43365.828125 67.054001 112011.523438 68.049301 38718.398438 70.065002 79857.679688 77.038399 37132.328125 79.0541 70923.101562 80.049301 135797.265625 81.057098 28183.740234 81.069702 22586.990234 82.065002 112829.101562 86.059898 30313.929688 91.0541 102429.75 93.057198 43336.511719 93.069801 59133.761719 94.065002 1175163.875 95.049004 85137.273438 95.0728 86310.398438 96.044296 71169.242188 96.080704 152297.90625 97.064697 75872.25 103.0541 46525.929688 106.065102 26931.400391 108.080704 92927.257812 110.059998 26103.800781 110.096397 34759.171875 112.075699 68039.546875 113.0597 25761.310547 118.065102 51745.671875 120.080803 433275.625 122.096497 53560.941406 138.091507 85404.992188 139.099304 31404.410156 140.107101 55973.699219 156.102203 202717.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013935719 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)[C@H](O)C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 INCHIAUX=FMWJEBGSMAOQNN-YLFNNMARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935719 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935719 SCANS=1938 43.0177 28971.269531 53.038399 40148.878906 65.038399 54656.570312 67.041496 70039.046875 67.054001 147481.46875 68.049301 55486.210938 70.064903 74673.398438 77.038399 55969.308594 78.033699 21335.580078 79.054001 79885.703125 80.049301 185097.953125 81.057098 43540.519531 81.069702 23858.439453 82.064903 129756.609375 86.059898 34350.488281 91.0541 129762.046875 92.049301 23802.570312 93.057198 74161.882812 93.069702 40932.300781 94.065002 820909.4375 95.049004 122484.6875 95.0728 69577.5625 96.044296 94684.320312 96.080597 105267.429688 97.064598 41641.960938 103.0541 41042.820312 105.057198 25595.480469 106.065002 33820.828125 108.080704 84373.390625 110.059998 30922.929688 110.096397 26754.189453 112.0756 62151.28125 118.065102 52852.25 120.080704 244773.171875 122.096397 23203.070312 138.0914 33183.558594 140.107101 23601.919922 156.102097 79971.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013935720 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Jacoline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)[C@H](O)C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 INCHIAUX=FMWJEBGSMAOQNN-YLFNNMARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935720 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935720 SCANS=1939 65.038498 70251.453125 67.041603 78683.671875 67.054199 143027.15625 68.0494 68985.773438 70.065102 94354.34375 77.038498 84304.4375 79.054199 89657.8125 80.0494 253719.546875 82.065102 144396.4375 91.054199 148880.703125 93.057297 90704.296875 93.069901 70611.976562 94.065102 1713253.5 95.049103 127681.117188 95.072899 82076.789062 96.044403 91541.226562 96.080803 160612.0 97.064796 91238.632812 103.054199 60043.890625 108.080803 117139.09375 112.075699 59863.921875 118.065201 74442.789062 120.080902 924572.9375 122.096497 140273.75 123.104301 91255.851562 138.091507 614190.8125 139.099304 58712.449219 140.107101 138762.1875 156.102097 339578.0 326.160492 127996.023438 342.191895 100235.351562 370.186493 686988.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935721 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(O)C)[C@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-8-18(24,11(2)20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)9-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+,19?/m1/s1 INCHIAUX=GIQXQZKTWHFVAB-KKCVZGDVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935721 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935721 SCANS=1940 52.917702 19439.220703 52.9193 14877.730469 52.920101 2427.939941 154.663406 3901.169922 154.677994 1888.400024 386.181305 540153.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935722 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(O)C)[C@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-8-18(24,11(2)20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)9-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+,19?/m1/s1 INCHIAUX=GIQXQZKTWHFVAB-KKCVZGDVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935722 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935722 SCANS=1941 82.064796 5859.939941 93.0569 5205.27002 94.064697 44411.210938 95.072601 26894.570312 106.064697 7558.160156 118.064697 102257.070312 119.072601 127215.0625 120.080399 83211.929688 121.088203 49985.039062 122.096001 16849.810547 123.103897 12538.69043 136.075394 19044.039062 138.091003 54413.640625 139.098801 10808.75 140.106598 29448.929688 154.085907 10867.139648 156.101501 7346.410156 210.112396 12126.620117 236.128098 17704.369141 296.149292 8980.429688 342.154785 10505.870117 358.18631 6102.5 386.181305 274325.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935723 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(O)C)[C@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-8-18(24,11(2)20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)9-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+,19?/m1/s1 INCHIAUX=GIQXQZKTWHFVAB-KKCVZGDVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935723 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935723 SCANS=1942 52.9179 18435.369141 80.049301 24976.089844 82.065002 23115.699219 93.057198 92735.226562 94.065002 323077.96875 95.0728 164312.265625 96.080704 23355.259766 97.064697 48159.378906 106.065102 60963.371094 108.080803 52531.839844 112.075699 20478.550781 118.065201 304369.4375 119.072998 438908.875 120.080803 414819.6875 121.0886 114574.507812 122.096497 166635.125 123.104301 32230.140625 136.075806 126126.320312 137.083603 28046.570312 138.091507 279447.15625 139.099304 57082.339844 140.107101 135421.5 141.091293 24947.759766 152.1073 23810.429688 154.086502 52311.710938 155.094299 17625.5 156.102203 45801.019531 172.097198 91817.4375 210.113098 36626.449219 236.128906 27609.369141 296.150604 29663.580078 386.182709 40580.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013935724 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(O)C)[C@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-8-18(24,11(2)20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)9-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+,19?/m1/s1 INCHIAUX=GIQXQZKTWHFVAB-KKCVZGDVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935724 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935724 SCANS=1943 80.049301 71317.703125 91.0541 40992.820312 93.057198 257359.71875 94.065002 554048.25 95.0728 170026.84375 96.080597 37391.828125 97.064598 106872.851562 106.065002 96699.640625 108.080704 97079.648438 111.067802 47680.898438 118.065102 327650.34375 119.072899 345698.71875 120.080704 515733.4375 121.0886 51139.488281 122.096397 186847.078125 136.075806 176201.28125 138.0914 262657.90625 140.106995 92860.320312 154.086395 34846.128906 156.102005 33654.070312 172.097107 157382.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935725 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(O)C)[C@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-8-18(24,11(2)20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)9-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+,19?/m1/s1 INCHIAUX=GIQXQZKTWHFVAB-KKCVZGDVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935725 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935725 SCANS=1944 67.054001 37457.949219 79.054001 42345.21875 80.049202 143752.328125 82.064903 33437.359375 91.054001 68251.148438 92.049301 40501.28125 93.057098 308037.9375 94.064903 696876.5 95.048897 39570.851562 95.072701 102520.710938 96.080597 44966.191406 97.064598 92907.710938 106.065002 102972.6875 108.080597 102878.007812 111.067703 92783.679688 117.057198 32269.929688 118.065002 332880.5625 119.0728 170592.71875 120.080597 442512.3125 122.096298 88847.9375 136.075699 143139.1875 138.091293 119055.328125 140.106903 33947.121094 172.096893 74520.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013935726 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jacoline N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(O)C)[C@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-8-18(24,11(2)20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)9-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+,19?/m1/s1 INCHIAUX=GIQXQZKTWHFVAB-KKCVZGDVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935726 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935726 SCANS=1945 43.017799 31710.310547 53.038502 36041.761719 65.038498 38873.96875 66.046303 34421.640625 67.041603 52942.300781 67.0541 52503.789062 68.0494 30405.669922 79.054199 48757.410156 80.0494 232041.453125 82.065002 31293.109375 91.054199 93745.5 92.0495 80517.679688 93.057297 274171.9375 94.065102 637162.8125 95.049103 52729.808594 95.072899 48566.128906 96.044403 37168.160156 96.080704 32352.390625 97.064796 53146.710938 106.065201 90046.3125 108.080803 83574.148438 110.060097 44326.519531 111.067902 76762.40625 117.057404 49878.558594 118.065201 305520.96875 119.072998 72568.539062 120.080902 323891.34375 122.096497 34689.378906 136.075897 88155.523438 138.091599 43530.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935727 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Jacoline N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(O)C)[C@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-8-18(24,11(2)20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)9-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+,19?/m1/s1 INCHIAUX=GIQXQZKTWHFVAB-KKCVZGDVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935727 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935727 SCANS=1946 65.038399 29663.939453 67.041496 30819.490234 67.0541 30170.029297 79.0541 31121.949219 80.049301 153758.078125 82.065002 26994.689453 91.0541 61660.140625 92.0494 55922.0 93.057198 189755.984375 94.065002 459204.65625 95.049004 31275.050781 95.0728 99922.421875 96.044197 24460.460938 96.080704 25622.349609 97.064697 52672.769531 106.065002 76201.8125 108.080704 67614.6875 110.059898 32173.640625 111.067802 43120.898438 117.057198 36016.769531 118.065102 303414.96875 119.072899 238689.15625 120.080704 366341.40625 121.088501 48937.941406 122.096298 99857.328125 136.075699 113063.679688 138.091293 168675.4375 139.099106 25395.580078 140.106903 65980.28125 154.086304 27293.509766 156.101898 23619.269531 172.096893 89218.09375 210.112595 21675.009766 236.128403 25486.269531 296.149506 54044.898438 340.175812 36076.21875 342.154999 41279.71875 358.186401 36611.078125 386.181213 329984.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013935728 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+/m1/s1 INCHIAUX=CKPJPJSVQMEGBC-NDTWOYRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935728 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935728 SCANS=1947 52.9179 27623.730469 52.919102 9138.110352 52.919998 7600.080078 120.080498 33738.78125 154.663605 5856.450195 388.152405 923598.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935729 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+/m1/s1 INCHIAUX=CKPJPJSVQMEGBC-NDTWOYRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935729 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935729 SCANS=1948 52.918499 8710.969727 94.064796 55573.058594 96.080399 3768.01001 108.080498 3484.47998 120.080498 196655.84375 122.096199 14130.69043 136.075394 6613.640137 138.091095 117508.351562 140.106796 24602.519531 156.101807 14097.330078 177.067398 6168.439941 352.17569 30839.169922 360.15741 16331.509766 388.152496 384437.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935730 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+/m1/s1 INCHIAUX=CKPJPJSVQMEGBC-NDTWOYRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935730 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935730 SCANS=1949 67.0541 18261.730469 80.0494 32340.439453 82.065002 23072.890625 91.0541 25008.599609 93.069801 40523.089844 94.065002 899193.25 95.085403 17445.990234 96.080704 94601.273438 103.0541 23961.839844 108.080704 58740.699219 110.096397 19775.5 118.065102 22094.849609 120.080704 626364.8125 121.0886 22810.910156 122.096397 87961.960938 136.075806 54375.648438 138.0914 736542.125 139.099197 61867.871094 140.106995 159770.265625 156.102005 261078.421875 159.057297 21487.119141 177.067902 41787.300781 324.181213 18530.439453 352.1763 83279.226562 360.157898 27794.580078 388.153015 74635.617188 END IONS BEGIN IONS TITLE=CCMSLIB00013935731 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+/m1/s1 INCHIAUX=CKPJPJSVQMEGBC-NDTWOYRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935731 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935731 SCANS=1950 67.054001 80651.226562 68.049301 37428.710938 79.054001 43498.238281 80.049301 83713.898438 82.064903 86660.539062 91.0541 74635.0 93.069702 68241.351562 94.065002 1524367.5 95.049004 39876.121094 95.0728 75087.0625 95.085297 56662.140625 96.080597 251017.84375 103.0541 46757.148438 108.080704 111790.90625 110.096397 41367.429688 112.0756 57687.289062 118.065102 42068.101562 120.080704 631390.6875 122.096397 69920.53125 136.075806 37694.808594 138.0914 464838.34375 139.099197 118048.226562 140.106995 155624.34375 156.102097 530377.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935732 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+/m1/s1 INCHIAUX=CKPJPJSVQMEGBC-NDTWOYRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935732 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935732 SCANS=1951 62.999401 34036.441406 65.038399 34075.621094 67.041397 59576.988281 67.054001 154975.65625 68.049301 62763.871094 77.038399 34383.53125 79.054001 73197.796875 80.049301 153876.859375 81.057098 42921.980469 81.069702 37675.308594 82.064903 145398.265625 86.059898 41914.578125 91.0541 123037.21875 93.057198 50348.398438 93.069702 64498.039062 94.065002 1279265.25 95.049004 83556.171875 95.0728 133195.9375 95.085297 60838.371094 96.044197 63465.699219 96.080597 256983.703125 103.0541 50755.039062 108.080704 137119.828125 110.096397 37765.050781 112.0756 108610.117188 118.065102 53560.371094 120.080704 427727.84375 122.096397 38573.328125 138.0914 158852.15625 139.099197 66400.140625 140.106995 88244.0 156.102097 362752.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935733 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+/m1/s1 INCHIAUX=CKPJPJSVQMEGBC-NDTWOYRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935733 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935733 SCANS=1952 43.0177 29023.599609 53.038399 39989.140625 62.999401 34854.609375 65.038399 63316.078125 67.041397 99625.710938 67.054001 202500.71875 68.049301 84750.546875 77.038399 54312.710938 79.054001 89094.992188 80.049301 230173.53125 81.057098 62302.679688 81.069702 36136.449219 82.064903 169000.84375 85.052002 35018.769531 86.059799 49877.238281 91.0541 152914.5625 93.057198 83223.398438 93.069702 48339.910156 94.065002 951073.0 95.049004 123413.09375 95.0728 111875.25 95.085297 41425.050781 96.044197 86100.25 96.080597 182599.859375 103.0541 43042.140625 106.065002 28010.429688 108.080704 128990.773438 110.059898 34123.929688 112.0756 99342.5625 118.065102 51695.25 120.080704 257649.625 138.0914 64005.0 140.106995 41144.480469 156.102097 157995.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013935734 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Jaconine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13+,14+,17-,18+/m1/s1 INCHIAUX=CKPJPJSVQMEGBC-NDTWOYRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935734 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935734 SCANS=1953 65.038498 40579.511719 67.041603 53783.398438 67.0541 107487.421875 68.0494 52948.921875 77.038498 42253.5 79.0541 51745.628906 80.0494 150724.546875 81.057198 32769.710938 82.065002 95435.953125 91.054199 98369.296875 93.057297 52189.25 93.069801 44943.460938 94.065102 933429.1875 95.049103 66255.867188 95.072899 61447.75 95.085403 30406.300781 96.044296 43836.988281 96.080704 148593.59375 103.054199 33816.621094 108.080704 91302.320312 112.075699 54679.75 118.065201 44441.351562 120.080803 423067.1875 122.096397 44776.320312 138.0914 341268.59375 139.099197 59646.128906 140.106995 99284.75 156.102005 305035.3125 324.179688 42144.621094 352.17569 277348.46875 360.157593 109118.179688 388.152405 583937.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935735 PEPMASS=404.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-8-18(24,11(2)19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)9-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+,20?/m1/s1 INCHIAUX=QVYOXJXCZNKVGZ-COINJEQNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935735 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935735 SCANS=1954 52.917099 10622.480469 52.918201 12912.339844 52.919498 26006.410156 154.662994 6819.25 404.147308 617047.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935736 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-8-18(24,11(2)19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)9-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+,20?/m1/s1 INCHIAUX=QVYOXJXCZNKVGZ-COINJEQNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935736 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935736 SCANS=1955 52.9179 9265.860352 94.064796 29927.410156 95.072601 106604.570312 106.064796 23065.5 108.080399 5921.149902 118.064796 189970.515625 119.072601 203590.796875 120.080498 89355.851562 121.088303 137702.375 122.072304 8782.80957 122.0961 6211.02002 123.104103 9434.80957 136.0755 20366.900391 138.091003 33518.71875 154.085907 9392.25 224.128098 16171.519531 290.174713 10033.280273 368.170593 11502.549805 404.147614 237360.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013935737 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-8-18(24,11(2)19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)9-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+,20?/m1/s1 INCHIAUX=QVYOXJXCZNKVGZ-COINJEQNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935737 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935737 SCANS=1956 80.0494 34686.558594 93.057297 75869.296875 94.065102 324530.5625 95.072899 493132.0 106.065102 145151.15625 108.080803 49315.339844 118.065201 583647.5 119.072998 683983.8125 120.080803 473927.78125 121.088699 253013.484375 122.096497 64110.371094 136.075897 144311.46875 138.091507 244445.140625 154.086502 52562.019531 172.097198 71948.9375 224.128799 35620.089844 404.14859 33235.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013935738 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-8-18(24,11(2)19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)9-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+,20?/m1/s1 INCHIAUX=QVYOXJXCZNKVGZ-COINJEQNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935738 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935738 SCANS=1957 80.049202 94056.929688 81.069603 39920.890625 91.054001 46761.03125 93.057098 231104.734375 94.064903 714343.125 95.072701 380936.25 95.085098 45796.300781 106.065002 177083.59375 108.080597 74831.851562 111.067802 36767.539062 118.065002 587371.25 119.072899 526349.4375 120.080704 619203.0 121.088501 72867.921875 122.096298 84505.0625 136.075699 190685.90625 138.091293 251259.765625 139.075302 62617.398438 154.086304 35827.601562 172.097 131104.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935739 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-8-18(24,11(2)19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)9-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+,20?/m1/s1 INCHIAUX=QVYOXJXCZNKVGZ-COINJEQNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935739 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935739 SCANS=1958 43.0177 29066.039062 53.038399 32515.769531 67.041397 33670.089844 67.054001 46907.28125 79.054001 46678.648438 80.049202 165190.875 81.069603 36374.070312 91.054001 82298.101562 92.049202 45003.519531 93.057098 298264.9375 94.064903 900267.8125 95.072701 172948.953125 95.085197 56589.929688 106.064903 148587.484375 108.080597 76814.359375 110.059898 34110.488281 111.067703 78070.78125 117.057098 53790.851562 118.065002 557011.4375 119.0728 274947.46875 120.080597 548287.1875 122.096298 50160.578125 136.075607 130641.703125 138.091293 118426.023438 139.075302 53837.699219 172.096802 72903.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013935740 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Jaconine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-8-18(24,11(2)19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)9-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+,20?/m1/s1 INCHIAUX=QVYOXJXCZNKVGZ-COINJEQNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935740 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935740 SCANS=1959 43.0177 33796.058594 53.038399 54738.160156 62.999401 29899.699219 65.038399 45055.519531 66.046204 40184.101562 67.041397 58052.011719 67.054001 64711.800781 68.049202 32554.039062 79.054001 56552.441406 80.049301 248479.421875 91.054001 122803.109375 92.049301 89275.78125 93.057098 282042.40625 94.064903 845523.8125 95.048897 42001.019531 95.0728 75556.046875 95.085297 37013.050781 96.044197 46230.359375 106.065002 120327.71875 108.080597 61181.25 110.059898 58677.53125 111.067703 68007.320312 117.057198 85511.25 118.065002 483225.1875 119.0728 128438.851562 120.080704 408398.4375 136.075699 71293.101562 138.091293 44336.488281 END IONS BEGIN IONS TITLE=CCMSLIB00013935741 PEPMASS=404.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Jaconine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@](O)(C[C@H]1C)C(C)Cl)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-8-18(24,11(2)19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)9-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11?,13-,14-,17-,18+,20?/m1/s1 INCHIAUX=QVYOXJXCZNKVGZ-COINJEQNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935741 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935741 SCANS=1960 65.0383 36068.589844 67.041397 31876.779297 67.054001 37194.378906 79.054001 33963.890625 80.049202 162619.0625 81.069603 24064.699219 91.054001 83671.109375 92.049202 61263.441406 93.057098 188714.140625 94.064903 579334.75 95.048897 26659.619141 95.072701 235710.5625 95.084999 25666.490234 96.044197 28563.429688 106.064903 127413.617188 108.080498 55752.539062 110.059799 37482.269531 111.067703 38558.679688 117.057098 64579.058594 118.064903 538179.6875 119.0728 380544.375 120.080597 449137.75 121.088402 108168.140625 122.096199 45151.25 136.0755 122672.453125 138.091202 159146.296875 139.075195 32333.720703 154.086197 30020.949219 172.096695 76800.671875 224.128204 29774.990234 290.175415 37561.140625 368.170898 106932.84375 376.152496 55688.621094 404.147491 446802.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935742 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@@H]32)C(C)C INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=AAVMGRPGPSSZBQ-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935742 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935742 SCANS=1961 52.918098 21504.480469 52.919601 14914.0 120.080498 26962.880859 121.0886 3885.360107 122.0961 1960.030029 138.0914 2810.659912 154.663895 3048.159912 154.676102 2011.300049 222.148895 6391.870117 370.186096 985549.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935743 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@@H]32)C(C)C INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=AAVMGRPGPSSZBQ-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935743 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935743 SCANS=1962 94.065102 38475.660156 120.080803 481075.4375 121.0886 193481.921875 122.096397 93779.273438 138.0914 57793.28125 180.102005 106601.367188 222.149094 289688.5 223.120499 105405.921875 226.107697 70561.226562 265.167511 28078.519531 266.175201 69651.726562 282.170502 17594.300781 324.180206 37444.429688 370.18631 355526.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935744 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@@H]32)C(C)C INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=AAVMGRPGPSSZBQ-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935744 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935744 SCANS=1963 43.017799 28772.919922 57.069801 27049.490234 67.041603 32498.369141 80.0494 34070.570312 93.069801 22770.609375 94.065002 197856.6875 95.072899 107942.890625 96.080704 31996.419922 106.065102 30565.669922 108.080704 32817.460938 120.080803 1187009.75 121.0886 750533.0625 122.096397 325505.65625 134.096497 33735.300781 138.0914 156351.15625 139.099197 79151.171875 140.106995 36494.628906 153.078598 24288.609375 156.102097 39134.109375 162.091507 31014.75 180.102097 224492.9375 198.112701 26846.310547 208.097 45431.511719 222.1492 622368.9375 223.120499 119133.109375 226.107697 45392.980469 250.144104 31179.380859 266.175507 49835.21875 282.170502 36054.210938 324.181305 22416.660156 370.186493 30349.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013935745 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@@H]32)C(C)C INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=AAVMGRPGPSSZBQ-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935745 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935745 SCANS=1964 43.0177 53407.871094 57.069698 38935.800781 67.041496 111146.390625 67.054001 35650.871094 68.049301 71868.757812 79.054001 37163.449219 80.049301 115099.117188 82.065002 59920.351562 83.049004 130522.320312 91.0541 48803.730469 93.057198 41977.761719 93.069702 64347.28125 94.065002 401165.28125 95.049004 39042.699219 95.0728 193473.53125 96.080597 86370.1875 105.069801 34905.820312 106.065002 59876.550781 108.080597 63175.261719 120.080704 1363127.875 121.088501 455243.09375 122.096298 395785.84375 134.096405 35911.929688 138.091293 192677.15625 139.099106 102231.789062 140.106903 66919.820312 156.101898 79377.046875 180.102005 78823.453125 208.096893 73607.523438 222.149094 297777.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013935746 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@@H]32)C(C)C INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=AAVMGRPGPSSZBQ-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935746 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935746 SCANS=1965 43.0177 69943.390625 55.0541 32489.410156 57.069801 37186.289062 67.041496 160976.984375 67.0541 85522.671875 68.0494 113128.242188 79.0541 68497.273438 80.0494 210204.265625 82.065002 94983.390625 83.049004 187762.359375 91.054199 102522.390625 93.057297 60394.199219 93.069801 87023.859375 94.065102 587114.5625 95.049103 80303.460938 95.072899 177324.234375 96.080704 137060.53125 103.054199 47506.058594 105.069901 50506.628906 106.065102 68919.523438 107.072998 31215.460938 108.080803 69337.6875 110.060097 36898.25 118.065201 44177.460938 120.080803 1087169.625 121.088699 126322.34375 122.096497 315056.6875 138.091507 119072.898438 139.099304 53749.738281 140.107193 65010.421875 156.102203 72648.742188 208.097397 43193.21875 222.149506 50726.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013935747 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@@H]32)C(C)C INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=AAVMGRPGPSSZBQ-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935747 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935747 SCANS=1966 43.0177 74714.507812 53.038399 31608.900391 55.054001 49044.03125 65.038399 39517.640625 67.041397 173132.0625 67.054001 136530.828125 68.049202 134091.203125 77.0383 49972.019531 79.054001 87964.828125 80.049202 271796.09375 81.057098 36187.601562 82.064903 101694.796875 83.048897 137611.390625 91.054001 134388.953125 93.057098 67631.039062 93.069702 73941.046875 94.064903 669860.0625 95.048897 116929.601562 95.072701 116903.90625 96.080498 125785.328125 103.054001 54093.460938 105.057098 31296.529297 105.069702 46825.648438 106.064903 66461.148438 107.072701 37895.390625 108.080597 62646.25 110.059799 45640.5 118.065002 52481.628906 120.080597 708313.1875 122.096199 154609.328125 138.091202 47904.101562 140.106796 36560.660156 156.101807 44124.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013935748 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Junceine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@@H]32)C(C)C INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=AAVMGRPGPSSZBQ-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935748 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935748 SCANS=1967 65.038498 29677.599609 67.041496 106171.421875 67.0541 68885.359375 68.049301 80826.117188 77.038399 40364.601562 79.0541 48718.121094 80.049301 165122.953125 82.065002 63627.289062 83.049004 85483.453125 91.0541 77597.632812 93.057198 49975.390625 93.069801 50055.601562 94.065002 432948.9375 95.049004 69438.75 95.0728 104911.929688 96.080704 70322.21875 103.0541 31529.099609 105.069801 27888.480469 106.065102 51704.011719 108.080704 50134.351562 110.059998 34688.511719 118.065102 35252.851562 120.080704 923559.75 121.0886 312800.6875 122.096397 248564.484375 138.0914 116344.34375 139.099197 54338.058594 140.106995 39707.039062 156.102005 52984.890625 180.102005 117969.523438 208.096893 61080.550781 222.149094 471107.375 223.120605 92782.757812 226.107605 40858.160156 250.144104 33290.941406 266.175415 61256.0 282.170593 47085.109375 324.181488 57054.441406 370.186798 172184.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013935749 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@]1(O)CO)[C@H]23)C(C)C INCHI=InChI=1S/C18H27NO8/c1-10(2)13-15(21)27-12-5-7-19(25)6-4-11(14(12)19)8-26-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=PDGVNRYHKKLONF-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935749 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935749 SCANS=1968 52.9174 8561.379883 52.918999 27397.369141 52.9202 1722.619995 137.082901 1987.420044 154.678101 2812.22998 386.181213 768533.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935750 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@]1(O)CO)[C@H]23)C(C)C INCHI=InChI=1S/C18H27NO8/c1-10(2)13-15(21)27-12-5-7-19(25)6-4-11(14(12)19)8-26-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=PDGVNRYHKKLONF-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935750 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935750 SCANS=1969 94.064903 18487.769531 95.072701 17838.650391 108.080597 16351.589844 118.065002 42427.371094 119.0728 82684.679688 120.080597 101602.976562 121.088501 12751.429688 136.075699 49043.339844 137.083405 350468.53125 138.091202 26047.619141 154.086304 26229.599609 225.099701 16258.740234 238.143906 108120.523438 239.115402 28189.609375 242.102203 12767.849609 264.15979 43762.640625 281.162415 16706.800781 298.165497 25190.140625 340.176086 19987.029297 368.17099 24222.320312 386.181396 319639.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935751 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@]1(O)CO)[C@H]23)C(C)C INCHI=InChI=1S/C18H27NO8/c1-10(2)13-15(21)27-12-5-7-19(25)6-4-11(14(12)19)8-26-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=PDGVNRYHKKLONF-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935751 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935751 SCANS=1970 43.0177 26099.310547 68.049301 30878.119141 79.0541 29589.570312 80.049301 33955.210938 81.069702 56468.660156 82.041199 25994.720703 82.065002 31546.060547 83.049004 102164.140625 84.044296 35738.398438 93.057198 91193.289062 94.065002 156662.65625 95.0728 104155.351562 106.065002 44464.578125 108.080704 132491.890625 109.064697 28815.369141 111.067802 35771.910156 112.0756 26359.570312 118.065102 145746.546875 119.072899 285053.90625 120.080704 408544.78125 121.088501 48928.421875 136.075699 241574.953125 137.083496 1017879.6875 138.091293 121691.71875 154.086304 88928.921875 155.094101 38981.421875 172.096802 37606.75 185.117294 36432.390625 196.096893 26205.839844 238.143906 218437.71875 264.159698 95434.046875 298.165192 45678.941406 386.182098 30361.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013935752 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@]1(O)CO)[C@H]23)C(C)C INCHI=InChI=1S/C18H27NO8/c1-10(2)13-15(21)27-12-5-7-19(25)6-4-11(14(12)19)8-26-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=PDGVNRYHKKLONF-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935752 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935752 SCANS=1971 43.0177 52479.890625 57.069599 41235.398438 67.054001 29042.929688 68.049202 60858.929688 79.054001 70812.15625 80.049202 98141.789062 81.069603 97139.84375 82.0411 50429.128906 82.064796 59507.089844 83.048897 189453.40625 84.044098 64833.261719 91.054001 63288.410156 93.057098 187327.1875 93.069603 35670.25 94.064903 386988.625 95.048897 38590.820312 95.072701 126336.0625 96.044197 34709.300781 106.064903 107618.351562 108.080597 239296.9375 109.064598 34879.128906 110.059799 42155.390625 111.067703 50594.5 112.0755 39572.5 118.065002 207643.6875 119.0728 270651.625 120.080597 488720.6875 121.088402 70851.382812 136.075607 351471.8125 137.083405 488222.84375 138.091202 126824.40625 143.106598 65322.25 154.086197 72002.890625 155.093994 32444.949219 172.096802 56343.050781 185.117294 53434.441406 238.143997 78999.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013935753 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@]1(O)CO)[C@H]23)C(C)C INCHI=InChI=1S/C18H27NO8/c1-10(2)13-15(21)27-12-5-7-19(25)6-4-11(14(12)19)8-26-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=PDGVNRYHKKLONF-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935753 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935753 SCANS=1972 43.0177 76908.101562 55.054001 40638.96875 57.069698 67550.03125 67.041397 28993.849609 67.054001 55228.53125 68.049301 74061.046875 79.054001 99371.179688 80.049301 193199.15625 81.069702 82011.796875 82.0411 45379.699219 82.064903 66361.570312 83.048897 174660.671875 84.044197 58933.519531 91.0541 118388.359375 93.057098 231699.171875 93.069603 45254.601562 94.065002 540783.1875 95.049004 66536.976562 95.0728 108675.257812 96.044197 38804.480469 106.065002 138184.078125 108.080597 230585.984375 110.059898 44411.109375 111.067703 49366.75 112.0755 34167.070312 118.065002 264154.96875 119.072899 166729.609375 120.080704 391820.6875 121.088501 45343.550781 136.075699 295666.25 137.083496 115172.640625 138.091293 79080.523438 143.106598 55633.410156 154.086304 32057.800781 172.096893 39723.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013935754 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Junceine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@]1(O)CO)[C@H]23)C(C)C INCHI=InChI=1S/C18H27NO8/c1-10(2)13-15(21)27-12-5-7-19(25)6-4-11(14(12)19)8-26-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=PDGVNRYHKKLONF-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935754 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935754 SCANS=1973 43.0177 82232.210938 53.038399 36080.488281 55.0541 54310.421875 57.069698 62031.210938 65.038399 46401.371094 67.041496 47939.671875 67.0541 77678.289062 68.049301 73493.703125 77.038399 35600.570312 79.0541 106777.75 80.049301 294847.375 81.069702 48676.609375 82.041199 30334.589844 82.065002 59907.578125 83.049004 120896.71875 84.044296 45024.53125 91.0541 155851.328125 92.0494 52298.960938 93.057198 216740.765625 93.069702 33253.820312 94.065002 541317.1875 95.049004 89783.117188 95.0728 73552.351562 96.044296 41694.621094 106.065102 130454.789062 108.080704 170464.15625 110.059998 43190.820312 111.067802 40058.011719 117.057297 36132.21875 118.065102 269674.5625 119.072899 84429.289062 120.080704 247019.515625 136.075806 184350.875 138.0914 33158.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013935755 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Junceine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@]1(O)[C@H](C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@]1(O)CO)[C@H]23)C(C)C INCHI=InChI=1S/C18H27NO8/c1-10(2)13-15(21)27-12-5-7-19(25)6-4-11(14(12)19)8-26-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=PDGVNRYHKKLONF-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935755 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935755 SCANS=1974 65.038399 33199.53125 67.0541 43342.171875 68.049301 47523.460938 77.038399 29046.380859 79.0541 67052.632812 80.049301 177693.34375 81.069702 52231.578125 82.065002 46645.921875 83.049004 106935.59375 84.044197 37074.140625 91.0541 97951.75 92.049301 34095.511719 93.057198 155405.0 94.065002 342818.78125 95.049004 52692.398438 95.0728 80586.101562 96.044296 34051.46875 106.065002 92136.0 108.080704 150368.921875 110.059998 33364.738281 111.067802 37048.140625 118.065102 214718.984375 119.072899 176060.546875 120.080704 332987.3125 121.088501 38718.769531 136.075699 235089.8125 137.083496 447546.90625 138.091293 80267.882812 143.106598 32619.490234 154.086304 54778.808594 172.096893 38833.429688 238.143997 193202.015625 264.15979 110778.671875 298.165314 72897.703125 340.1763 59132.128906 368.17099 55076.128906 386.181488 264760.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935756 PEPMASS=412.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)(C)O INCHI=InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?/m1/s1 INCHIAUX=QHOZSLCIKHUPSU-HUMLOKRTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935756 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935756 SCANS=1975 52.9193 28293.650391 120.080704 1098319.875 220.133301 1450878.375 238.143906 117696.273438 336.180786 427811.1875 394.222595 39220.28125 412.233185 771522.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935757 PEPMASS=412.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)(C)O INCHI=InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?/m1/s1 INCHIAUX=QHOZSLCIKHUPSU-HUMLOKRTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935757 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935757 SCANS=1976 52.917599 3651.47998 52.919899 4240.149902 55.054199 12545.839844 59.049 171192.046875 80.0495 4015.5 83.049103 25129.650391 89.0597 6954.009766 91.0541 7845.359863 93.069801 12671.349609 94.065002 25401.759766 97.064903 12384.120117 103.054199 12551.349609 108.081001 11992.089844 118.0653 14305.94043 119.073196 9041.459961 119.756401 7768.410156 120.080803 5931153.5 120.4067 9047.44043 121.088402 20922.490234 136.075806 8528.830078 138.0914 100535.9375 152.107101 5011.120117 154.6763 3375.379883 156.102203 8954.200195 157.085999 12856.030273 218.117996 4142.540039 220.133499 774535.6875 221.141205 18024.789062 236.128799 13409.469727 238.144104 195227.953125 252.1604 3214.040039 254.139008 22583.470703 322.165802 4366.040039 336.181213 139434.0625 412.233002 11171.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013935758 PEPMASS=412.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)(C)O INCHI=InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?/m1/s1 INCHIAUX=QHOZSLCIKHUPSU-HUMLOKRTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935758 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935758 SCANS=1977 42.033699 4153.939941 43.017799 6806.819824 52.917099 5616.540039 52.9179 7121.810059 52.9188 6533.290039 52.919601 6556.649902 53.038601 6201.680176 55.0541 56448.570312 59.049 255866.28125 68.0494 11488.360352 69.069702 5274.390137 77.038399 14682.879883 79.0541 22145.349609 80.049301 42491.300781 82.065102 8243.360352 83.049004 52229.898438 87.080299 2753.939941 89.059799 8482.389648 91.0541 61329.738281 92.049301 9129.30957 93.057503 3298.290039 93.069801 95867.601562 94.065002 139436.796875 95.049004 20393.509766 95.0728 3682.070068 96.080704 5139.72998 97.064697 30028.580078 101.059502 3611.100098 103.054199 101330.171875 105.057297 16121.889648 106.065002 4344.910156 108.080704 85520.632812 110.059998 18837.560547 118.065201 76284.671875 119.072998 54896.769531 119.756203 9191.419922 120.080803 6661642.0 120.406601 9852.709961 121.088501 126917.320312 122.096199 13305.580078 136.075806 13213.089844 138.0914 281225.125 152.107101 9398.080078 154.662704 3144.899902 156.102097 33217.898438 220.133606 53165.71875 221.141403 15544.44043 236.128601 7211.040039 238.144302 123612.140625 254.139206 5099.77002 336.179993 3687.840088 END IONS BEGIN IONS TITLE=CCMSLIB00013935759 PEPMASS=412.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)(C)O INCHI=InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?/m1/s1 INCHIAUX=QHOZSLCIKHUPSU-HUMLOKRTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935759 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935759 SCANS=1978 41.038601 6765.75 42.033699 15335.219727 43.0177 12767.110352 51.0229 4397.850098 52.9175 13502.950195 52.918499 4893.350098 52.919498 11371.299805 53.038502 17284.269531 54.033901 2876.969971 55.0541 90672.976562 57.033501 3529.870117 59.049 227175.65625 65.038498 15550.019531 67.041496 5680.810059 67.054001 12805.580078 68.049301 48974.28125 69.069801 8329.30957 77.038399 60594.289062 79.0541 61658.210938 80.049301 167098.3125 81.057297 3016.969971 81.069801 6293.740234 82.065002 24666.230469 83.049004 45963.210938 91.0541 213208.921875 92.0494 44330.851562 93.057198 21955.560547 93.069801 237069.625 94.058601 2462.26001 94.065002 242239.09375 95.049004 97169.1875 95.072899 10053.30957 96.044296 8544.509766 96.080597 15910.429688 97.064697 24135.679688 101.059601 4582.439941 103.0541 272422.5625 104.049301 3397.330078 105.044701 9124.360352 105.057297 65707.859375 106.065102 17027.779297 108.080704 190716.9375 110.059998 69939.523438 110.096298 7008.339844 117.057503 3358.080078 118.065102 213358.84375 118.074799 3503.810059 119.072998 137750.234375 119.755699 8234.0 120.080704 4900453.0 120.407303 9195.519531 121.065102 5772.25 121.088501 123442.578125 122.096397 11734.129883 136.075699 11414.980469 138.0914 270923.625 152.106903 5667.279785 154.663101 4042.669922 154.6772 3213.75 156.102097 32879.628906 238.144608 21130.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013935760 PEPMASS=412.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)(C)O INCHI=InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?/m1/s1 INCHIAUX=QHOZSLCIKHUPSU-HUMLOKRTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935760 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935760 SCANS=1979 42.0336 23183.589844 53.038399 40377.078125 55.054001 107689.75 59.048901 171873.90625 65.038399 43153.179688 67.054001 28436.320312 68.049202 87515.039062 77.0383 126279.578125 79.054001 88953.742188 80.049202 332296.9375 82.064903 37512.070312 83.048897 28153.25 91.054001 386376.65625 92.049202 90666.453125 93.057098 48794.351562 93.069702 274888.1875 94.064903 260419.609375 95.048897 223028.453125 103.054001 364655.125 105.044502 25535.419922 105.057098 124891.132812 106.065002 28613.119141 108.080597 205374.109375 110.059799 115788.0 118.065002 333425.90625 119.0728 167881.546875 120.080597 3036223.75 121.088303 56048.371094 138.091202 142344.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013935761 PEPMASS=412.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)(C)O INCHI=InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?/m1/s1 INCHIAUX=QHOZSLCIKHUPSU-HUMLOKRTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935761 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935761 SCANS=1980 42.033699 27616.449219 51.0228 30188.039062 53.038399 62225.308594 55.0541 111429.8125 59.049 137433.453125 65.038399 95846.9375 67.054001 40809.371094 68.049301 108434.59375 77.038399 205989.28125 79.0541 90986.289062 80.049301 469646.4375 82.064903 40160.710938 91.0541 502630.875 92.049301 126747.398438 93.057198 85147.101562 93.069702 228138.765625 94.065002 228343.046875 95.049004 347697.21875 96.044296 36724.808594 103.0541 356638.84375 104.0494 31013.609375 105.044601 40285.511719 105.057198 169043.34375 106.065002 34405.089844 108.080704 151172.984375 110.059898 128614.1875 117.057198 26254.609375 118.065102 380635.71875 119.072899 149632.296875 120.080704 1731444.875 138.0914 55735.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935762 PEPMASS=412.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lasiocarpine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(C)=C/C)[C@H]21)C(C)(C)O INCHI=InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?/m1/s1 INCHIAUX=QHOZSLCIKHUPSU-HUMLOKRTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935762 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935762 SCANS=1981 55.054001 56511.730469 59.048901 138665.0625 65.038399 61449.730469 67.054001 21330.400391 68.049202 59616.910156 77.0383 164140.515625 79.054001 59287.539062 80.049202 283349.8125 82.064903 26122.929688 83.048897 31098.580078 91.054001 308016.125 92.049301 75504.453125 93.057098 53721.589844 93.069702 163065.984375 94.064903 194246.484375 95.048897 183169.609375 103.0541 240031.359375 104.049301 27607.460938 105.044502 20854.490234 105.057198 100793.679688 106.065002 22757.960938 108.080597 132721.890625 110.059898 80651.140625 118.065002 264408.96875 119.072899 116642.242188 120.080597 4405661.5 121.088402 74623.109375 138.091293 189160.6875 147.675598 24566.710938 147.697998 26194.550781 156.102005 22873.060547 220.133408 91993.78125 238.144104 135728.40625 336.181396 42830.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013935763 PEPMASS=428.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)(C)O INCHI=InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?,22?/m1/s1 INCHIAUX=AABILZKQMVKFHP-DRIAOSAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935763 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935763 SCANS=1982 40.205799 1902.780029 41.171101 2544.669922 42.305698 2822.26001 52.917198 18908.449219 52.918598 4949.149902 52.919601 23385.609375 55.490898 2601.030029 60.324699 2849.689941 60.8503 2372.76001 61.539101 2111.939941 64.5186 1996.439941 67.266296 2049.5 67.270302 1872.099976 71.702797 1990.180054 79.954903 2350.669922 92.735397 2602.600098 94.158203 2742.159912 96.800301 1970.77002 100.012604 1929.819946 116.052803 2344.939941 119.0728 3844.850098 120.080597 3823.969971 121.087997 4634.77002 125.6427 2902.040039 135.064499 2277.600098 136.075302 20495.800781 138.091202 2285.530029 139.000305 2454.02002 154.662704 2149.189941 154.677094 3700.419922 160.820908 2008.5 187.542603 3032.389893 249.689499 2314.600098 254.138702 23525.630859 338.157898 1926.410034 340.078705 2389.550049 352.17569 10443.05957 410.21579 10925.280273 428.227997 806430.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935764 PEPMASS=428.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)(C)O INCHI=InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?,22?/m1/s1 INCHIAUX=AABILZKQMVKFHP-DRIAOSAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935764 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935764 SCANS=1983 55.0541 14328.990234 59.048901 23381.140625 93.056999 48012.75 94.064903 70623.078125 106.064903 21111.189453 108.080498 23258.5 118.064903 45334.679688 119.072701 261880.9375 120.080597 229201.640625 121.088402 131003.78125 122.096199 53910.820312 136.0755 370496.625 137.083405 180024.578125 138.091202 320662.75 154.086197 21065.5 218.117599 21230.779297 220.133194 14049.730469 237.136002 51319.089844 254.138901 326904.96875 338.1604 42977.609375 352.175903 77245.046875 410.217712 47343.878906 428.228485 107271.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013935765 PEPMASS=428.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)(C)O INCHI=InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?,22?/m1/s1 INCHIAUX=AABILZKQMVKFHP-DRIAOSAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935765 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935765 SCANS=1984 55.054001 89870.0625 59.048901 72889.171875 80.049202 51161.628906 81.069603 31340.710938 83.048897 63689.191406 93.056999 212878.609375 94.064903 439973.75 106.064903 245325.09375 108.080498 100088.71875 111.067596 132323.09375 118.064903 115167.3125 119.072701 605236.9375 120.080498 627802.625 121.088402 170391.765625 122.096199 41439.988281 136.0755 590112.5625 137.083298 626393.75 138.091095 652510.9375 154.086105 80279.179688 172.096695 71025.648438 220.133102 28497.410156 237.136093 26792.080078 254.138794 435307.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013935766 PEPMASS=428.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)(C)O INCHI=InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?,22?/m1/s1 INCHIAUX=AABILZKQMVKFHP-DRIAOSAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935766 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935766 SCANS=1985 55.054001 181610.984375 59.048901 73336.0625 68.049301 38160.640625 79.054001 30910.109375 80.049301 151926.671875 81.069702 61557.21875 83.048897 99734.820312 84.044197 25944.619141 91.054001 28614.640625 93.057098 297509.25 94.065002 828420.375 106.065002 539854.5 108.080597 158769.453125 110.059898 23095.429688 111.067703 290970.125 118.065002 227937.734375 119.072899 579747.1875 120.080704 602661.3125 121.088501 64715.449219 124.0756 28431.400391 136.075699 410582.21875 137.083496 416523.59375 138.091293 331064.96875 141.090897 37650.28125 154.086304 77287.28125 172.096893 154284.296875 254.139008 95393.632812 END IONS BEGIN IONS TITLE=CCMSLIB00013935767 PEPMASS=428.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)(C)O INCHI=InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?,22?/m1/s1 INCHIAUX=AABILZKQMVKFHP-DRIAOSAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935767 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935767 SCANS=1986 53.038399 25401.189453 55.054001 230688.15625 59.048901 58446.328125 67.041397 28216.029297 67.054001 29177.339844 68.049301 52591.878906 79.054001 55827.5 80.049202 298046.5 81.069603 61099.808594 82.064903 29116.359375 83.048897 87439.929688 84.044197 29214.5 91.054001 64117.28125 92.049301 44407.328125 93.057098 297183.75 94.064903 874361.6875 95.048897 25591.109375 96.044197 25724.25 106.065002 626897.625 108.080597 154472.09375 110.059898 32780.878906 111.067703 227495.125 118.065002 384059.125 119.0728 377458.625 120.080597 474496.34375 136.075607 253433.265625 137.083496 120900.132812 138.091293 109508.320312 154.086304 37946.890625 172.096893 114192.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013935768 PEPMASS=428.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lasiocarpine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)(C)O INCHI=InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?,22?/m1/s1 INCHIAUX=AABILZKQMVKFHP-DRIAOSAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935768 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935768 SCANS=1987 53.038399 39300.570312 55.054001 247808.796875 59.048901 45741.5 65.038399 35617.761719 66.046204 32097.189453 67.041397 46488.828125 67.054001 43880.601562 68.049202 60707.308594 77.038399 20900.470703 79.054001 74810.882812 80.049202 432338.21875 81.057098 20930.820312 81.069603 42446.039062 82.064903 34075.941406 83.048897 51711.050781 84.044197 25787.210938 91.054001 95841.429688 92.049301 68826.007812 93.057098 248831.765625 94.064903 678003.25 95.048897 43412.328125 96.044197 40603.390625 106.064903 590220.1875 108.080597 114229.289062 110.059898 34090.960938 111.067703 120572.929688 117.057098 33246.449219 118.065002 495453.28125 119.0728 206482.015625 120.080597 341772.5625 136.075607 140973.609375 137.083405 26412.910156 138.091202 32625.830078 172.096893 45763.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935769 PEPMASS=428.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lasiocarpine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H](C)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(C)=C/C)[C@@H]12)C(C)(C)O INCHI=InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21?,22?/m1/s1 INCHIAUX=AABILZKQMVKFHP-DRIAOSAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935769 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935769 SCANS=1988 55.054001 104331.007812 59.048901 42940.050781 68.049202 36311.058594 79.054001 50964.828125 80.049202 265503.75 81.069603 36611.070312 83.048897 59435.648438 91.054001 70930.671875 92.049202 46464.058594 93.057098 234964.9375 94.064903 582234.9375 106.064903 459714.125 108.080498 113332.460938 111.067703 164002.09375 117.057098 32557.769531 118.064903 347654.375 119.0728 427473.15625 120.080597 505321.375 121.088402 85751.796875 136.075607 407687.75 137.083405 339965.125 138.091095 355418.90625 154.086197 60497.308594 172.096802 107989.8125 237.136093 41858.730469 254.138794 555082.125 338.160187 72513.179688 352.175903 125792.757812 410.217804 117658.289062 428.228088 103565.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013935770 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-FVZLBROTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935770 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935770 SCANS=1989 52.918098 30932.75 52.919899 9184.700195 136.075302 6877.490234 138.091095 20241.769531 154.086105 2507.090088 172.096603 49137.269531 316.175598 3268669.5 317.57019 2226.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013935771 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-FVZLBROTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935771 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935771 SCANS=1990 93.057198 77241.390625 94.065002 105971.960938 108.080704 33305.378906 112.0756 45161.730469 136.075699 199502.890625 137.083603 62320.808594 138.091293 686147.5 154.086304 152858.40625 155.094101 185103.734375 172.096893 993380.6875 226.143906 40896.789062 272.149506 28548.519531 316.17569 1147981.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935772 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-FVZLBROTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935772 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935772 SCANS=1991 55.0541 29023.109375 68.0494 42978.421875 73.064697 40775.308594 80.0494 80878.648438 82.041199 99707.0 82.065002 58170.78125 83.049004 94344.367188 93.057198 413011.09375 94.065102 662473.125 95.072899 37969.878906 98.059998 66078.953125 102.054901 34705.441406 106.065102 43799.539062 108.080704 118098.84375 109.064796 36412.980469 110.059998 54580.800781 111.067902 220146.265625 112.075699 125140.28125 118.065102 28165.369141 126.0914 36550.359375 136.075806 404680.78125 137.083603 124835.851562 138.0914 1433687.75 154.086395 171068.8125 155.094193 284784.96875 172.096893 1916964.0 226.143997 33927.78125 316.175903 127027.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935773 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-FVZLBROTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935773 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935773 SCANS=1992 43.0177 37768.070312 55.0541 50174.980469 67.041496 34959.378906 67.054001 54829.71875 68.049301 88358.898438 73.064598 36558.351562 80.049301 239357.140625 81.069702 40727.769531 82.0411 106430.070312 82.064903 94329.046875 83.048897 143731.640625 92.049301 35084.191406 93.057198 637983.1875 94.065002 1472705.375 95.0728 34078.570312 96.044197 48186.46875 96.080597 38084.46875 98.059898 60903.53125 102.054802 65718.359375 106.065002 114280.148438 108.080597 132135.9375 110.059898 66891.78125 111.067802 682901.0 112.0756 78274.570312 128.070496 37018.878906 136.075699 300679.46875 137.083496 120013.617188 138.091293 686745.25 154.086304 77092.359375 155.094101 130720.3125 172.096893 999585.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935774 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-FVZLBROTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935774 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935774 SCANS=1993 43.017601 44393.359375 53.038399 42800.640625 55.054001 64785.71875 65.0383 43401.980469 66.046204 48593.730469 67.041397 85190.84375 67.054001 92636.09375 68.049202 127532.078125 79.054001 39409.429688 80.049202 591584.625 81.057098 47837.570312 82.0411 70673.929688 82.064903 111033.6875 83.048897 129166.21875 92.049301 96727.75 93.057098 673845.625 94.064903 1670716.0 96.044197 71852.53125 96.080597 42421.460938 102.054802 62732.21875 106.064903 138974.4375 108.080597 113451.6875 110.059898 93987.46875 111.067703 766435.5 112.0755 40085.960938 136.075699 180941.375 137.083496 58018.019531 138.091293 197052.796875 155.094101 45366.339844 172.096893 274328.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935775 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-FVZLBROTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935775 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935775 SCANS=1994 43.0177 44493.121094 53.038399 76650.28125 55.054001 68360.6875 65.038399 84044.929688 66.046204 85968.023438 67.041397 132779.765625 67.054001 128713.320312 68.049202 133573.6875 79.054001 46509.480469 80.049202 999603.6875 81.057098 54396.789062 82.0411 39227.679688 82.064903 113822.65625 83.048897 84601.726562 92.049301 183184.84375 93.057098 547678.375 94.064903 1261257.375 95.048897 33259.769531 96.044197 98671.9375 96.080597 31448.609375 102.054802 36569.070312 106.065002 120952.257812 108.080597 84660.367188 110.059898 98124.648438 111.067703 438010.5625 136.075607 94287.851562 138.091293 56388.390625 172.096893 48404.761719 END IONS BEGIN IONS TITLE=CCMSLIB00013935776 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lycopsamine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1 INCHIAUX=DNAWGBOKUFFVMB-FVZLBROTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935776 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935776 SCANS=1995 53.038502 65933.34375 55.0541 44769.941406 65.038498 75241.242188 66.046303 49598.601562 67.041496 81945.84375 67.0541 76469.757812 68.0494 88593.757812 80.049301 648938.5 82.041199 67073.273438 82.065002 89172.648438 83.049004 92748.046875 92.0494 126641.671875 93.057198 493126.1875 94.065002 999609.1875 96.044296 74358.140625 106.065102 91721.8125 108.080704 94068.828125 110.059998 72729.609375 111.067802 416237.625 112.0756 62026.53125 136.075806 239038.90625 137.083603 81764.890625 138.0914 655469.8125 154.086395 90492.351562 155.094193 151812.59375 172.096893 1071665.5 316.175995 162131.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013935777 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=PQVSFJDPIWTHNX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935777 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935777 SCANS=1996 45.003101 1227.839966 52.917 9043.379883 52.918301 19239.960938 52.919498 17731.070312 57.9799 1248.920044 61.010601 1090.800049 61.074501 1600.060059 73.491096 1616.790039 75.819801 1469.839966 83.192101 1441.25 85.317703 1868.0 88.034302 1097.920044 89.581703 1441.859985 90.181099 1413.079956 93.888 1097.97998 94.976303 1727.839966 97.226303 1135.48999 100.1651 1445.369995 102.015999 1145.310059 111.841499 1501.01001 120.080399 13011.040039 125.833603 1092.939941 136.220398 1727.930054 151.231094 1494.150024 154.662506 2044.449951 154.677002 1350.449951 168.792496 1154.22998 168.824493 1502.23999 179.512299 1585.27002 182.680893 1081.109985 196.383499 1890.030029 274.799408 1429.209961 304.386597 1683.969971 309.891205 1595.469971 354.556885 1997.02002 388.152313 817931.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935778 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=PQVSFJDPIWTHNX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935778 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935778 SCANS=1997 52.9165 1585.27002 52.917702 3490.610107 52.9188 4828.080078 52.920101 1721.180054 80.049202 1897.880005 93.069603 1753.319946 94.064796 45476.96875 96.080597 3740.649902 108.080597 2976.159912 120.080498 126241.617188 122.0961 11364.459961 138.091095 88118.742188 140.106705 21170.130859 154.663101 4198.439941 154.676697 2193.219971 156.101807 9081.799805 159.056793 3875.820068 177.067703 6149.069824 210.112305 5487.759766 360.157806 6124.709961 388.152405 368174.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935779 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=PQVSFJDPIWTHNX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935779 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935779 SCANS=1998 68.0494 17975.080078 80.0494 30736.830078 82.065002 17890.949219 91.054199 24398.769531 93.069801 41347.75 94.065102 755097.0625 96.080704 93667.703125 103.054199 25701.759766 108.080803 67566.070312 110.096397 21117.310547 118.065201 19887.289062 120.080803 645097.9375 121.0886 26623.710938 122.096397 88128.757812 136.112198 16533.589844 138.0914 579506.3125 139.099304 29680.089844 140.107101 164437.96875 156.102097 239831.953125 159.057297 55395.160156 166.086502 21145.429688 177.067902 41304.691406 210.112793 43473.691406 226.107697 26982.490234 388.152802 100731.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013935780 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=PQVSFJDPIWTHNX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935780 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935780 SCANS=1999 67.0541 66652.570312 68.049301 40950.800781 79.0541 46971.320312 80.049301 83226.773438 81.069702 36302.730469 82.065002 71767.640625 91.0541 72325.75 92.061897 27282.699219 93.069801 72396.992188 94.065002 1171459.875 95.049004 34610.660156 95.0728 60756.539062 95.085403 42726.078125 96.080597 233138.515625 103.0541 52277.78125 108.080704 128485.9375 110.096397 42513.910156 112.0756 49318.859375 118.065102 44199.621094 120.080704 668592.0 121.088501 46469.851562 122.096397 82330.570312 136.112106 56708.890625 138.0914 356113.125 139.099197 79100.640625 140.106995 162078.640625 156.102097 468600.75 159.057205 63818.589844 164.107193 32322.339844 166.086395 34379.640625 210.1129 37121.390625 226.107803 55924.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013935781 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=PQVSFJDPIWTHNX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935781 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935781 SCANS=2000 67.041397 53233.550781 67.054001 129390.84375 68.049301 64436.371094 77.0383 32568.890625 79.054001 77709.257812 80.049301 146883.265625 81.057098 40387.261719 81.069603 46960.808594 82.064903 126114.398438 86.059799 38100.300781 91.0541 128968.796875 92.061897 48387.570312 93.057098 45457.761719 93.069702 68293.492188 94.065002 938578.4375 95.048897 70672.601562 95.072701 110410.75 95.085297 49916.691406 96.044197 52358.601562 96.080597 242262.96875 103.0541 51983.359375 108.080597 136984.1875 110.059998 30143.990234 110.096298 38367.871094 112.0756 90791.390625 118.065102 52584.480469 120.080704 446439.34375 122.096397 56851.941406 136.112106 60258.761719 138.0914 166274.703125 139.099197 61796.578125 140.106995 103844.273438 156.102097 330208.8125 164.107193 36262.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935782 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=PQVSFJDPIWTHNX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935782 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935782 SCANS=2001 53.038399 36796.921875 55.054001 32224.939453 65.038399 56179.890625 67.041397 88551.226562 67.054001 163292.90625 68.049202 85604.3125 77.0383 49686.851562 79.054001 89773.523438 80.049202 216276.296875 81.057098 55708.789062 81.069603 41347.300781 82.064903 140625.59375 84.044197 29003.039062 85.052002 33744.851562 86.059799 43332.898438 91.054001 176559.046875 92.061897 38256.128906 93.057098 73520.039062 93.069702 52526.78125 94.064903 711808.0 95.048897 105570.289062 95.072701 96212.460938 95.085297 32550.580078 96.044197 65955.140625 96.080597 171119.0625 103.054001 40788.550781 106.065002 33340.710938 108.080597 125119.3125 110.059898 34313.238281 112.0756 79506.070312 118.065002 53681.351562 120.080704 269619.4375 122.096298 32401.929688 136.112 38380.261719 138.091293 73073.070312 140.106995 52673.539062 156.102005 148544.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935783 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Merenskine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H26ClNO6/c1-10-11(2)18(24,9-19)16(22)26-13-5-7-20-6-4-12(14(13)20)8-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=PQVSFJDPIWTHNX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935783 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935783 SCANS=2002 67.041496 47206.328125 67.0541 91457.3125 68.0494 55078.929688 77.038498 40860.101562 79.0541 56698.820312 80.0494 146282.6875 82.065002 83027.046875 91.0541 116664.953125 93.057198 49143.621094 93.069801 46672.960938 94.065002 744660.0625 95.049103 61422.640625 95.0728 52217.988281 96.080704 144108.234375 108.080704 99972.289062 112.0756 48056.371094 118.065102 44224.480469 120.080704 450748.59375 122.096397 56453.238281 138.0914 296885.5 139.099197 41567.121094 140.106995 111899.929688 156.102005 288709.75 159.057205 38233.621094 226.107605 47611.820312 360.157715 71057.476562 388.152496 766528.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013935784 PEPMASS=404.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-11(2)18(24,9-19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)8-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,20?/m1/s1 INCHIAUX=UHJFDRHZOBLJTP-RYCCMMSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935784 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935784 SCANS=2003 47.532501 1263.459961 52.9175 20548.779297 52.919399 20917.939453 56.4823 1247.72998 69.3396 1528.140015 79.933998 1690.839966 154.6763 5529.899902 158.156006 1554.339966 228.608597 1385.439941 313.217804 1468.5 316.670807 1217.23999 329.792694 1302.579956 391.759308 1416.599976 404.1474 414617.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013935785 PEPMASS=404.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-11(2)18(24,9-19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)8-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,20?/m1/s1 INCHIAUX=UHJFDRHZOBLJTP-RYCCMMSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935785 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935785 SCANS=2004 52.9165 2088.409912 52.918499 8780.830078 52.9202 2193.98999 93.057098 3122.639893 94.064697 17775.630859 95.072601 50828.328125 106.064796 13036.209961 108.080597 3227.810059 118.056396 733.98999 118.064796 126127.929688 119.064201 1135.02002 119.072601 124404.328125 120.080399 51592.660156 121.088203 67157.8125 122.0961 4999.410156 123.103996 1072.609985 136.075302 10030.469727 138.090897 22325.839844 154.085999 5077.609863 154.662094 2660.719971 156.1017 1768.099976 210.112396 13086.679688 218.117004 3202.709961 236.127502 813.080017 254.093796 2274.100098 262.180786 1546.290039 290.175415 10520.540039 404.147705 191780.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013935786 PEPMASS=404.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-11(2)18(24,9-19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)8-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,20?/m1/s1 INCHIAUX=UHJFDRHZOBLJTP-RYCCMMSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935786 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935786 SCANS=2005 80.0494 22245.609375 93.057198 62581.199219 94.065002 250848.609375 95.0728 319646.59375 106.065102 94731.851562 108.080803 33316.230469 118.065102 507016.78125 119.072998 560246.75 120.080803 327808.5625 121.0886 176128.015625 122.096397 67591.546875 136.075806 98581.679688 138.0914 187166.1875 154.086502 34703.101562 156.102005 20817.710938 159.057297 27094.990234 172.097 33404.53125 210.1129 44815.238281 218.118103 31799.460938 290.176208 26821.419922 404.148407 33058.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013935787 PEPMASS=404.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-11(2)18(24,9-19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)8-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,20?/m1/s1 INCHIAUX=UHJFDRHZOBLJTP-RYCCMMSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935787 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935787 SCANS=2006 79.054199 35008.429688 80.0494 66761.023438 81.069801 61046.859375 91.054199 38126.691406 93.057297 181443.90625 94.065102 526241.25 95.072899 259554.71875 95.085297 24978.849609 106.065201 124455.398438 108.080902 58807.5 111.068001 22357.269531 118.0653 505076.375 119.073097 435491.71875 120.080902 439105.53125 121.088699 52460.171875 122.096603 83938.757812 136.076004 142006.84375 137.083801 23460.599609 138.091599 200059.328125 153.0914 28041.060547 154.0867 27812.710938 159.057404 42713.011719 172.097305 72630.476562 211.133606 34982.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013935788 PEPMASS=404.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-11(2)18(24,9-19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)8-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,20?/m1/s1 INCHIAUX=UHJFDRHZOBLJTP-RYCCMMSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935788 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935788 SCANS=2007 67.041496 26271.919922 67.0541 37712.640625 79.0541 63989.871094 80.0494 124453.640625 81.069801 91905.632812 91.054199 70804.25 92.0494 36773.558594 93.057297 230422.15625 94.065102 687421.625 95.072899 120904.367188 95.085403 34694.539062 106.065102 110760.929688 108.080803 63952.488281 111.067902 49880.011719 117.010201 32869.75 117.057404 45354.460938 118.065201 470007.875 119.072998 221047.75 120.080803 383100.90625 122.096497 41648.128906 136.075897 104582.992188 138.091507 112814.929688 172.097107 43828.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013935789 PEPMASS=404.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merenskine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-11(2)18(24,9-19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)8-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,20?/m1/s1 INCHIAUX=UHJFDRHZOBLJTP-RYCCMMSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935789 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935789 SCANS=2008 43.0177 26590.890625 53.038399 36672.550781 55.0541 21770.400391 65.038399 36533.308594 66.046204 30902.410156 67.041397 44387.339844 67.054001 54437.519531 68.049301 22967.570312 79.054001 75646.296875 80.049301 179179.796875 81.069702 71194.328125 91.0541 109784.4375 92.049301 69640.03125 93.057198 209654.3125 94.065002 654711.75 95.048897 32697.830078 95.0728 53518.609375 95.085297 22474.019531 96.044197 31575.119141 106.065002 91209.28125 108.080704 50792.859375 110.059898 39116.949219 111.067802 45729.828125 117.010101 20716.839844 117.057198 72995.382812 118.065102 393100.21875 119.072899 94394.53125 120.080704 283552.28125 136.075806 56346.160156 138.091293 48997.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013935790 PEPMASS=404.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Merenskine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CCl)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H26ClNO7/c1-10-11(2)18(24,9-19)16(22)27-13-5-7-20(25)6-4-12(14(13)20)8-26-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,20?/m1/s1 INCHIAUX=UHJFDRHZOBLJTP-RYCCMMSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935790 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935790 SCANS=2009 65.0383 28712.089844 67.041397 26224.529297 67.053902 31967.060547 79.053902 48400.558594 80.049103 132394.328125 81.069504 47359.921875 91.053902 75669.453125 92.049103 52630.339844 93.056999 155582.234375 94.064796 486080.625 95.048798 23232.939453 95.072601 168687.21875 96.043999 22661.140625 106.064796 100654.773438 108.080498 46261.0 110.0597 28311.150391 111.067497 28399.759766 117.056999 54572.378906 118.064796 490911.6875 119.072701 324102.40625 120.080498 346073.03125 121.088303 78380.890625 122.0961 47588.269531 136.075394 99535.960938 138.091095 145643.296875 154.085999 24068.609375 159.057007 24562.119141 172.096603 50972.929688 210.112396 31108.789062 211.132797 24498.289062 218.117401 24784.529297 290.175201 45945.800781 358.141998 21620.410156 404.1474 466926.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013935791 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)18(9-24-18)16(21)25-13-5-7-19-6-4-12(14(13)19)8-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=ACGPKIHTJATAMX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935791 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935791 SCANS=2010 42.299999 709.640015 42.625801 901.73999 42.676601 939.609985 46.3908 1250.26001 48.9841 972.859985 50.6735 727.440002 50.801701 822.429993 52.9175 17830.519531 52.9193 21521.470703 55.6217 1020.880005 62.185799 1212.329956 65.805298 720.97998 65.993599 1011.200012 67.538902 995.76001 74.169403 1087.329956 74.931702 768.48999 84.756798 893.799988 85.446899 959.299988 87.9217 854.369995 101.402603 1179.810059 104.007797 804.280029 117.242302 907.030029 120.072098 726.820007 120.080399 38672.171875 122.081497 696.73999 122.096298 860.340027 138.091095 847.289978 154.662704 1449.400024 164.258698 860.669983 218.694397 904.049988 287.074799 771.969971 303.263214 857.52002 312.73291 1199.76001 316.041595 872.929993 329.797485 1136.800049 352.175507 1389275.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935792 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)18(9-24-18)16(21)25-13-5-7-19-6-4-12(14(13)19)8-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=ACGPKIHTJATAMX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935792 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935792 SCANS=2011 80.049103 19296.140625 93.069504 18458.560547 94.064697 55479.558594 96.080299 16889.519531 108.080399 26884.019531 120.080399 305970.28125 121.088203 17628.759766 122.096001 74790.390625 123.103798 57471.699219 138.091003 80516.539062 140.106705 23731.699219 169.121994 17556.029297 209.104004 8585.669922 278.175201 15794.629883 294.170105 15040.719727 324.180603 33485.738281 352.175598 621488.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935793 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)18(9-24-18)16(21)25-13-5-7-19-6-4-12(14(13)19)8-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=ACGPKIHTJATAMX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935793 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935793 SCANS=2012 43.0177 18691.279297 52.917999 19180.060547 55.0541 27322.0 67.054001 39896.328125 68.049301 50015.730469 70.064903 56616.140625 79.054001 69009.757812 80.049301 110118.671875 81.069702 32690.980469 82.064903 36299.058594 83.085297 48211.449219 91.054001 81380.117188 93.069702 119857.726562 94.064903 274087.75 95.048897 38250.609375 95.0728 28009.130859 95.085297 31231.189453 96.080597 108853.320312 103.054001 48046.441406 105.069702 59626.71875 106.065002 28974.710938 107.0728 29092.810547 108.080597 200501.34375 110.096298 45243.351562 111.080299 50959.761719 118.065002 43244.878906 120.080597 748604.875 121.088501 83339.0625 122.096298 251856.796875 123.080299 19137.330078 123.104103 126767.1875 127.075302 24055.419922 134.096298 18760.25 138.091202 292314.8125 140.106903 76488.398438 141.090897 26454.289062 150.091293 27170.640625 156.101807 27020.820312 169.122299 60920.050781 180.101898 19258.439453 209.104706 18130.099609 278.175415 21845.179688 294.170197 18586.130859 324.180786 57234.148438 352.17569 104602.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935794 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)18(9-24-18)16(21)25-13-5-7-19-6-4-12(14(13)19)8-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=ACGPKIHTJATAMX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935794 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935794 SCANS=2013 43.0177 41516.488281 55.0541 74526.640625 67.054001 119356.992188 68.049301 97008.0625 70.064903 91311.46875 77.038399 53847.890625 79.054001 150566.515625 80.049301 201012.375 81.057098 33717.03125 81.069702 69529.757812 82.064903 81069.289062 83.085297 82908.171875 91.0541 196716.375 93.057198 32736.160156 93.069702 157655.4375 94.065002 370313.5 95.049004 125007.046875 95.0728 43255.230469 95.085403 42591.140625 96.080597 141706.09375 103.0541 81787.46875 105.069801 75357.007812 106.065002 56141.679688 107.072899 61859.460938 108.080704 256606.015625 110.059998 31775.099609 110.096298 64400.859375 111.080399 59876.378906 118.065102 66589.5625 120.080704 558735.6875 121.0886 60676.71875 122.096397 159243.65625 123.080399 24624.599609 123.104202 44518.121094 138.0914 184651.0625 140.106995 51327.519531 156.102005 32145.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013935795 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)18(9-24-18)16(21)25-13-5-7-19-6-4-12(14(13)19)8-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=ACGPKIHTJATAMX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935795 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935795 SCANS=2014 41.038502 20284.730469 43.0177 49127.871094 53.038502 34818.058594 55.0541 101247.4375 65.038498 42096.730469 67.041496 34974.511719 67.0541 159925.375 68.0494 111739.34375 69.033401 23830.75 70.065002 82315.429688 77.038498 94035.359375 79.0541 175527.359375 80.0494 248995.984375 81.057198 44892.71875 81.069801 72504.148438 82.065002 89696.3125 83.085403 59718.558594 84.044296 19586.130859 91.054199 248831.53125 92.0494 25778.339844 93.057297 62789.289062 93.069801 109771.773438 94.065102 347739.5625 95.049103 210349.203125 95.072899 34575.601562 95.085503 27221.550781 96.044403 24214.789062 96.080704 98046.609375 103.054199 78103.210938 105.0448 19617.759766 105.057297 24501.460938 105.069901 51905.339844 106.065102 84513.351562 107.072998 54764.320312 108.080803 174075.421875 110.060097 36063.050781 110.096497 44371.308594 111.080498 30591.359375 118.065201 68549.101562 119.073097 20451.160156 120.080803 326883.71875 121.088699 22782.859375 122.096497 69319.226562 138.091507 56561.871094 140.107193 22129.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013935796 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)18(9-24-18)16(21)25-13-5-7-19-6-4-12(14(13)19)8-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=ACGPKIHTJATAMX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935796 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935796 SCANS=2015 41.038502 28864.320312 42.033699 16769.060547 43.0177 49140.210938 51.0228 30784.929688 52.918701 20571.699219 53.038502 54244.921875 55.0541 110950.132812 56.0494 12633.160156 65.038399 77601.640625 67.041496 50105.851562 67.0541 162223.21875 68.049301 117869.398438 69.033401 21040.109375 70.065002 71060.757812 77.038399 123534.359375 79.0541 166635.703125 80.049301 280978.25 81.057198 43177.039062 81.069702 52123.820312 82.065002 81857.101562 83.085403 23095.259766 84.044296 16291.429688 91.0541 254200.875 92.0494 28894.880859 93.057198 80709.84375 93.069801 59598.519531 94.065002 284619.875 95.049004 258341.5625 95.0728 21472.169922 95.085403 11697.05957 96.044296 30524.669922 96.080704 53664.660156 103.054199 58220.191406 105.044701 27165.160156 105.057297 27122.910156 105.069901 29366.169922 106.065102 94614.023438 107.072899 37619.28125 108.080803 104627.71875 110.059998 30204.269531 110.096397 24369.369141 117.057404 15708.299805 118.065102 65068.679688 119.072998 15258.580078 120.080803 187501.640625 122.096497 29008.830078 138.091507 14169.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013935797 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Merepoxine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)18(9-24-18)16(21)25-13-5-7-19-6-4-12(14(13)19)8-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=ACGPKIHTJATAMX-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935797 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935797 SCANS=2016 51.0229 29887.119141 53.038502 38740.320312 55.0541 68837.0 65.038498 62277.910156 67.041603 41606.871094 67.0541 123049.640625 68.0494 107139.703125 70.065002 76966.53125 77.038498 116915.460938 79.0541 152000.609375 80.0494 259680.25 81.057198 35615.820312 81.069801 57425.570312 82.065002 77574.492188 83.085403 50765.300781 91.0541 222422.546875 92.0494 26628.359375 93.057198 67007.601562 93.069801 110730.296875 94.065002 344370.84375 95.049004 193129.734375 95.072899 30394.550781 95.085403 27179.109375 96.080704 100718.226562 103.054199 69826.53125 105.069901 53878.140625 106.065102 83560.242188 107.072899 46011.851562 108.080704 197925.375 110.059998 31964.509766 110.096397 44322.179688 111.080399 38391.738281 118.065102 76914.726562 120.080803 537004.5 121.0886 53599.230469 122.096397 154441.90625 123.104202 63281.71875 138.0914 180482.5625 140.106995 49775.109375 169.122406 37624.808594 278.175415 37013.410156 294.170502 36066.75 324.180206 158826.375 352.175812 450000.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935798 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-11(2)18(9-25-18)16(21)26-13-5-7-19(23)6-4-12(14(13)19)8-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=ASDAXOTYWQZBDR-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935798 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935798 SCANS=2017 52.9175 14669.240234 52.919201 22949.0 118.064301 2684.5 154.662994 2380.929932 154.677795 3711.820068 368.170685 985948.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935799 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-11(2)18(9-25-18)16(21)26-13-5-7-19(23)6-4-12(14(13)19)8-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=ASDAXOTYWQZBDR-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935799 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935799 SCANS=2018 93.0569 16402.679688 94.064796 42603.820312 95.072601 161342.15625 106.064796 36724.25 108.080399 16437.019531 118.064796 174214.40625 119.072601 127429.4375 120.080498 150287.078125 121.088303 121722.023438 122.0961 62296.46875 136.075394 48086.441406 137.083206 12914.360352 138.091003 51105.648438 139.098907 24796.910156 140.106705 41308.199219 154.085999 26086.869141 236.127701 15467.259766 310.165009 16576.390625 368.170807 475636.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935800 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-11(2)18(9-25-18)16(21)26-13-5-7-19(23)6-4-12(14(13)19)8-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=ASDAXOTYWQZBDR-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935800 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935800 SCANS=2019 80.049301 69978.601562 91.0541 51429.230469 93.057198 139244.703125 94.065002 353975.625 95.0728 551687.9375 106.065102 196366.0625 108.080704 73883.570312 118.065102 459801.03125 119.072998 416219.9375 120.080803 694775.9375 121.0886 201041.921875 122.096397 249512.8125 136.075806 161645.078125 138.0914 179126.921875 139.099197 35335.179688 140.106995 114605.40625 154.086395 65673.453125 368.171692 63759.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013935801 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-11(2)18(9-25-18)16(21)26-13-5-7-19(23)6-4-12(14(13)19)8-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=ASDAXOTYWQZBDR-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935801 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935801 SCANS=2020 55.0541 36836.640625 67.0541 36498.96875 79.0541 68844.78125 80.0494 159293.6875 81.069801 42980.480469 83.085403 46646.160156 84.044296 40286.78125 91.054199 99313.132812 93.057198 303893.375 93.069702 34524.148438 94.065102 750257.3125 95.049103 63802.019531 95.072899 364261.09375 97.028297 35116.898438 106.065102 244114.15625 108.080803 94874.976562 110.060097 35752.171875 111.080498 38195.46875 118.065201 464335.0625 119.072998 329854.25 120.080803 880287.25 121.088699 63493.929688 122.096497 176020.890625 136.075806 142883.34375 138.091507 105928.0 140.107101 50239.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013935802 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-11(2)18(9-25-18)16(21)26-13-5-7-19(23)6-4-12(14(13)19)8-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=ASDAXOTYWQZBDR-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935802 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935802 SCANS=2021 43.0177 38808.699219 53.038399 62602.21875 55.054001 52788.710938 65.038399 39444.890625 67.041496 51520.140625 67.054001 57460.628906 77.038399 39128.210938 79.054001 88391.8125 80.049301 255136.734375 81.069702 42293.28125 91.0541 143893.015625 92.049301 74472.75 93.057198 365402.3125 93.069603 35593.601562 94.065002 891630.125 95.049004 92258.210938 95.0728 154588.0 106.065002 215451.125 108.080597 90597.570312 110.059898 52967.191406 117.057198 58785.980469 118.065002 468368.0625 119.072899 177089.203125 120.080704 772173.6875 122.096298 72444.28125 136.075699 87805.65625 138.091293 36028.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013935803 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Merepoxine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-11(2)18(9-25-18)16(21)26-13-5-7-19(23)6-4-12(14(13)19)8-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=ASDAXOTYWQZBDR-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935803 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935803 SCANS=2022 43.0177 42880.148438 53.038399 83939.53125 55.0541 51513.171875 65.038399 74999.507812 66.046204 54949.21875 67.041496 84082.546875 67.054001 72655.679688 68.049301 33957.859375 77.038399 50908.671875 79.054001 95688.601562 80.049301 317151.25 81.069702 28517.919922 91.0541 173867.375 92.049301 129243.28125 93.057098 298962.625 93.069603 30682.990234 94.065002 748805.375 95.049004 105508.75 95.0728 58753.488281 96.044197 55685.429688 106.065002 174348.046875 108.080704 65396.671875 110.059898 81258.226562 117.057198 89946.96875 118.065102 399698.0 119.072899 73221.148438 120.080704 536016.5625 136.075699 43386.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013935804 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Merepoxine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@]4(CO4)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H25NO7/c1-10-11(2)18(9-25-18)16(21)26-13-5-7-19(23)6-4-12(14(13)19)8-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=ASDAXOTYWQZBDR-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935804 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935804 SCANS=2023 53.0383 47117.980469 65.0383 69522.46875 66.046097 37680.398438 67.041298 53053.191406 67.053902 51366.21875 77.0382 49102.859375 79.053902 73224.28125 80.049103 246411.59375 81.069504 32413.830078 91.053902 146508.453125 92.049103 107685.476562 93.056999 270244.625 93.069397 32801.449219 94.064796 652931.875 95.048798 84330.34375 95.072601 301090.125 96.043999 42232.371094 106.064796 212591.671875 108.080399 83535.773438 110.0597 67147.289062 117.056999 78816.328125 118.064796 491936.09375 119.072601 272876.625 120.080498 726871.4375 121.088303 101906.390625 122.0961 146726.8125 136.0755 122411.132812 138.091095 102547.296875 140.106705 59745.058594 154.085999 38607.71875 310.165192 53213.46875 340.175812 59693.738281 368.170807 417410.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013935805 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotaline; Crotaline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@]1(O)C)[C@H]32 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935805 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935805 SCANS=2024 52.917999 23058.089844 52.919399 9940.44043 120.080399 22766.759766 121.088402 7011.490234 154.663605 2157.47998 154.677704 1354.640015 237.135803 8742.419922 326.160095 1401131.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935806 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotaline; Crotaline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@]1(O)C)[C@H]32 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935806 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935806 SCANS=2025 94.065002 44839.0 95.072899 18890.589844 120.080704 183640.40625 121.0886 314475.90625 122.096397 56385.320312 138.091293 58776.929688 164.107101 57199.660156 194.117599 66378.34375 195.125305 9672.509766 210.112701 22067.230469 237.136002 143338.71875 238.143799 25455.179688 280.15451 54815.210938 298.164886 9833.759766 326.160004 528988.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935807 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotaline; Crotaline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@]1(O)C)[C@H]32 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935807 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935807 SCANS=2026 52.9175 11436.790039 67.041603 45506.199219 68.0494 24794.980469 79.054199 13718.849609 80.0494 35866.949219 82.065102 16981.359375 91.054199 13970.080078 93.057297 20146.789062 93.069801 31296.990234 94.065102 229254.375 95.072899 155589.8125 96.080704 30969.310547 103.054199 10377.549805 106.065102 39043.800781 108.080803 38544.71875 110.060097 18598.130859 110.096397 11510.30957 118.0653 9955.780273 120.080803 752820.8125 121.0886 995047.0 122.096397 172504.921875 136.075806 10859.389648 138.0914 153903.484375 139.099197 35522.578125 140.106995 34240.0 156.102097 32037.109375 164.107193 109888.5 182.117798 14110.589844 184.097 38298.648438 194.117706 168482.171875 195.125595 27685.050781 210.112701 15964.5 212.128403 12040.070312 237.1362 90816.859375 238.143997 24919.609375 280.154694 35948.371094 298.1651 13256.030273 326.160187 66133.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013935808 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotaline; Crotaline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@]1(O)C)[C@H]32 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935808 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935808 SCANS=2027 43.0177 23419.589844 52.9179 14748.740234 67.041397 135736.453125 67.054001 36197.800781 68.049202 81292.03125 79.054001 43075.511719 80.049202 115480.6875 82.064903 47846.398438 86.059799 15851.530273 91.054001 50638.308594 92.061897 16840.080078 93.057098 50308.441406 93.069702 63589.148438 94.064903 430965.625 95.048897 30257.470703 95.072701 210264.484375 96.080597 73694.757812 103.0541 24995.279297 105.069702 15325.070312 106.065002 64027.128906 108.080597 61803.96875 110.059898 22490.919922 110.096298 19182.720703 118.065102 24743.960938 120.080704 1035174.9375 121.088501 488593.34375 122.096298 156762.3125 138.091293 129307.328125 139.099106 35969.921875 140.106903 28831.400391 156.102005 41660.691406 164.107101 30505.679688 184.097 30405.419922 194.117798 85561.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013935809 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotaline; Crotaline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@]1(O)C)[C@H]32 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935809 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935809 SCANS=2028 43.0177 39284.851562 52.919102 16492.679688 53.038399 17359.070312 65.038399 18641.960938 67.041397 169597.4375 67.054001 76303.320312 68.049301 125709.109375 77.038399 28194.410156 79.054001 66990.976562 80.049301 192197.15625 81.057098 21971.470703 81.069702 15403.370117 82.064903 63545.441406 86.059799 19667.400391 91.0541 88238.492188 92.049301 14677.959961 93.057198 62837.289062 93.069702 61606.46875 94.065002 571273.125 95.048897 65040.550781 95.072701 125015.039062 96.044197 20000.880859 96.080597 83143.726562 103.054001 36604.039062 105.069702 18476.849609 106.065002 62750.898438 107.0728 17950.150391 108.080597 59144.710938 110.059898 31087.609375 110.096298 16260.509766 118.065102 36309.03125 120.080704 822942.5625 121.088501 106378.351562 122.096298 97277.039062 138.091293 57581.460938 139.099106 14870.950195 140.106903 15542.509766 156.102005 25173.689453 194.117706 19202.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013935810 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotaline; Crotaline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@]1(O)C)[C@H]32 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935810 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935810 SCANS=2029 43.017799 47597.46875 53.038502 32506.220703 55.0541 14643.110352 65.038498 38354.929688 67.041603 165341.90625 67.0541 107526.289062 68.0494 149560.65625 77.038498 48280.441406 79.054199 80384.59375 80.0494 244468.734375 81.057198 28039.099609 81.069801 14752.669922 82.065102 70736.609375 86.059998 16240.179688 91.054199 114953.203125 92.0494 22376.660156 93.057297 68426.039062 93.069901 49466.839844 94.065102 608592.3125 95.049103 102635.15625 95.072899 60816.429688 96.044403 29958.0 96.080803 57980.238281 103.054298 36202.5 105.057404 18318.359375 106.065201 57606.578125 107.072998 16662.689453 108.080803 47957.078125 110.060097 38773.769531 118.0653 40793.269531 120.080902 509973.25 121.088699 17960.160156 122.096603 39640.128906 138.091599 18983.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013935811 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monocrotaline; Crotaline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@]1(O)C)[C@H]32 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935811 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935811 SCANS=2030 53.038502 45060.589844 65.038498 60066.699219 67.041603 220715.8125 67.0541 116498.742188 68.0494 181340.109375 77.038498 81894.3125 79.054199 93332.539062 80.0494 306776.375 82.065102 91551.28125 91.054199 145179.875 93.057297 105000.773438 93.069801 81255.78125 94.065102 826013.1875 95.049103 118267.851562 95.072899 214898.203125 96.080704 91543.8125 103.054199 46479.808594 106.065102 101978.21875 108.080704 87539.84375 110.059998 60639.570312 118.065201 56787.050781 120.080803 1253022.25 121.0886 783856.375 122.096397 205815.34375 138.0914 165965.515625 156.102005 48894.78125 164.107101 102195.640625 184.096893 48538.589844 194.117706 204565.8125 237.136093 130764.320312 280.154907 78900.65625 326.1604 228768.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013935812 PEPMASS=382.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Otosenine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@H]2OC(=O)[C@@]3(C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O)O[C@H]3C INCHI=InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12+,14-,18-,19+/m1/s1 INCHIAUX=CZQLULNMKQAIQL-GFRIEMEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935812 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935812 SCANS=2031 48.108002 2277.370117 51.455601 2839.25 52.916901 7927.620117 52.9179 8840.429688 52.919498 29170.130859 65.463699 2290.320068 78.218597 3469.320068 102.178101 2739.139893 107.048897 4483.990234 110.059799 4636.640137 122.059998 12000.030273 122.0961 6420.359863 128.070297 21340.529297 129.621994 3113.340088 141.091003 3721.209961 150.091095 81439.679688 152.106705 29995.070312 153.114807 3546.330078 154.662796 4841.100098 168.101593 95679.992188 189.867798 2313.889893 196.996307 2677.050049 284.610809 2837.310059 296.076111 2518.080078 297.576813 2760.22998 341.227905 2878.060059 382.186401 1951519.375 390.925201 2871.199951 END IONS BEGIN IONS TITLE=CCMSLIB00013935813 PEPMASS=382.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Otosenine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@H]2OC(=O)[C@@]3(C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O)O[C@H]3C INCHI=InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12+,14-,18-,19+/m1/s1 INCHIAUX=CZQLULNMKQAIQL-GFRIEMEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935813 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935813 SCANS=2032 44.0494 37296.199219 70.065102 42303.371094 93.069901 38935.410156 94.065102 75313.632812 97.064796 138703.734375 107.049202 190440.875 109.064796 66538.046875 110.060097 113207.65625 122.060097 436398.78125 122.096497 187296.484375 123.080498 60526.378906 124.075798 72468.523438 125.059799 51849.488281 125.0961 47818.28125 128.070694 138334.765625 134.096603 68979.132812 141.091095 169105.453125 150.091507 941545.375 152.107193 340246.15625 153.115005 63453.820312 168.102097 1177700.125 183.101807 40419.25 382.186707 302606.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935814 PEPMASS=382.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Otosenine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@H]2OC(=O)[C@@]3(C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O)O[C@H]3C INCHI=InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12+,14-,18-,19+/m1/s1 INCHIAUX=CZQLULNMKQAIQL-GFRIEMEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935814 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935814 SCANS=2033 42.033798 41400.078125 43.017799 39345.851562 44.0494 90351.34375 67.0541 43151.578125 69.033401 39318.691406 70.065002 314198.78125 79.0541 140957.84375 81.069801 144312.703125 82.065002 82915.75 83.049103 39233.648438 91.054199 57864.25 93.069801 102363.390625 94.065102 272889.375 95.049103 91556.078125 95.085503 118766.226562 96.080704 121137.078125 97.064697 388058.625 98.059998 45584.410156 100.075699 45675.46875 107.049103 406303.125 107.072899 54087.089844 108.080803 44214.421875 109.064796 156561.796875 110.059998 138964.703125 113.0597 39928.640625 116.070602 48961.199219 120.080803 64305.550781 121.064796 47972.421875 122.060097 916669.625 122.096397 299250.4375 123.068001 57628.128906 123.080399 118820.023438 124.075699 144440.765625 125.0597 127142.453125 125.0961 74072.117188 128.070602 54147.21875 132.080795 37109.171875 134.096497 100884.328125 137.083603 36500.679688 140.070602 95155.9375 141.091095 157360.25 150.0914 720761.8125 152.107101 183488.734375 168.102005 1135600.75 186.112595 47364.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013935815 PEPMASS=382.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Otosenine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@H]2OC(=O)[C@@]3(C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O)O[C@H]3C INCHI=InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12+,14-,18-,19+/m1/s1 INCHIAUX=CZQLULNMKQAIQL-GFRIEMEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935815 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935815 SCANS=2034 42.033699 85413.273438 43.0177 77076.703125 44.049301 92406.78125 55.0541 49270.648438 67.054001 104298.492188 69.033302 47822.210938 69.069702 55382.761719 70.065002 586242.875 77.038399 70611.492188 79.0541 324735.375 81.069702 205839.171875 82.064903 98281.742188 83.048897 49194.148438 91.0541 107165.65625 93.069702 86910.148438 94.065002 547713.0 95.049004 213519.75 95.085403 126973.03125 96.080597 182451.28125 97.064598 376110.0625 98.059898 59827.0 100.0756 49767.539062 105.069801 43227.738281 107.049004 321264.40625 107.0728 109359.070312 108.080704 55114.03125 109.064697 112020.84375 110.059898 166638.796875 120.080704 60922.859375 122.059998 746248.125 122.096298 206547.03125 123.067902 53952.71875 123.080299 90044.859375 124.0756 88627.757812 125.059601 100015.90625 132.080704 44360.390625 134.096405 43122.980469 140.070602 156790.15625 150.091293 242639.265625 168.102005 584618.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935816 PEPMASS=382.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Otosenine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@H]2OC(=O)[C@@]3(C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O)O[C@H]3C INCHI=InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12+,14-,18-,19+/m1/s1 INCHIAUX=CZQLULNMKQAIQL-GFRIEMEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935816 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935816 SCANS=2035 41.038399 31990.019531 42.033699 130509.171875 43.0177 105108.523438 44.049301 78547.148438 53.038399 55734.808594 55.017601 34588.171875 55.054001 65777.703125 65.038399 41316.171875 67.054001 156808.375 68.049301 35923.070312 69.033302 42434.128906 69.069702 52623.820312 70.064903 618261.625 77.038399 127054.65625 79.054001 397762.3125 80.049202 27848.019531 81.057098 36858.78125 81.069702 168334.1875 82.064903 99904.5 83.048897 31977.320312 91.054001 130630.796875 93.057098 41508.921875 93.069702 52216.449219 94.065002 741169.625 95.048897 317130.8125 95.085297 80911.3125 96.044197 23765.839844 96.080597 183156.484375 97.064598 229448.09375 98.059898 51376.398438 100.0755 40326.289062 105.044601 25198.230469 105.069702 35322.46875 106.065002 36759.539062 107.049004 157547.796875 107.0728 125468.5 108.080597 54129.929688 109.064697 60733.449219 110.059898 237745.71875 117.057198 29405.849609 120.080704 49753.601562 122.059898 414179.125 122.096298 101030.046875 123.067802 35212.390625 123.080299 49824.359375 124.0756 44589.289062 125.059601 49009.78125 132.080704 39217.769531 140.070602 148699.0625 150.0914 73941.273438 168.102005 211746.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013935817 PEPMASS=382.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Otosenine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@H]2OC(=O)[C@@]3(C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O)O[C@H]3C INCHI=InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12+,14-,18-,19+/m1/s1 INCHIAUX=CZQLULNMKQAIQL-GFRIEMEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935817 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935817 SCANS=2036 41.038399 42121.808594 42.033699 171143.546875 43.0177 118102.492188 44.049301 66708.75 51.0228 29973.630859 53.038399 80958.023438 55.0177 42736.101562 55.054001 69192.203125 65.038399 67633.476562 67.054001 181061.875 68.049301 42600.410156 69.033302 33683.398438 69.069702 39030.039062 70.064903 500418.40625 77.038399 171826.5625 79.054001 352284.65625 80.049301 40834.75 81.057098 43990.378906 81.069702 104438.03125 82.064903 94808.570312 91.0541 129136.21875 93.057198 60016.03125 93.069702 28641.939453 94.065002 742984.125 95.049004 361241.875 95.085297 37102.980469 96.044296 35832.800781 96.080597 136656.140625 97.064598 113980.28125 98.059898 34500.351562 100.0756 31643.75 105.044701 32523.390625 106.065002 47868.761719 107.049004 67337.601562 107.0728 109758.59375 108.080704 43029.320312 110.059898 269896.34375 117.057198 27892.560547 120.080704 41538.808594 122.059998 180983.9375 122.096397 45789.980469 132.080795 34963.070312 140.070602 86590.78125 168.102005 53855.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013935818 PEPMASS=382.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Otosenine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@H]2OC(=O)[C@@]3(C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O)O[C@H]3C INCHI=InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/t11-,12+,14-,18-,19+/m1/s1 INCHIAUX=CZQLULNMKQAIQL-GFRIEMEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935818 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935818 SCANS=2037 53.038502 41529.171875 67.054199 99596.882812 70.065102 369859.09375 77.038498 130509.40625 79.054199 241538.515625 81.069801 119560.351562 82.065102 85196.8125 91.054199 90873.3125 93.069901 57347.539062 94.065102 500245.78125 95.049103 225421.5625 95.085503 74263.226562 96.080803 122234.820312 97.064796 231671.390625 107.049202 216118.90625 107.072998 86552.632812 108.080803 45846.601562 109.064796 82320.507812 110.060097 199512.765625 120.080803 52954.25 122.060097 535897.625 122.096497 165800.546875 123.080498 68971.90625 124.075798 75793.796875 125.059799 71632.117188 134.096497 48913.671875 140.070694 112663.257812 141.091095 79203.382812 150.091507 397917.1875 152.107101 98781.679688 168.102097 731233.5 382.186615 114212.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013935819 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxymatrine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=XVPBINOPNYFXID-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935819 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935819 SCANS=2038 52.918201 29095.330078 52.919998 8246.769531 136.112 6649.759766 148.112198 13823.480469 205.133499 9642.730469 247.180603 22756.730469 248.188797 16527.769531 265.191315 5413470.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935820 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxymatrine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=XVPBINOPNYFXID-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935820 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935820 SCANS=2039 98.096397 88950.9375 112.075699 35408.359375 136.112198 154553.671875 137.119995 121161.132812 148.112198 243183.90625 150.127808 86302.34375 162.127899 26984.400391 176.107193 41379.171875 177.138702 25368.900391 205.133804 217363.75 206.190506 46087.441406 220.193604 43093.929688 247.180801 224501.96875 248.188599 113170.273438 265.191406 2362838.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935821 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxymatrine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=XVPBINOPNYFXID-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935821 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935821 SCANS=2040 70.065102 33417.128906 84.080704 43381.230469 96.080803 55287.75 98.060097 71920.148438 98.096397 290745.875 110.096497 41104.039062 112.075699 123637.828125 120.080902 103814.359375 122.096497 56165.328125 124.112198 63657.710938 133.088699 74533.078125 136.112198 538445.875 137.119995 317095.3125 148.112305 629687.8125 149.120102 44601.238281 150.127899 327356.25 161.083694 77331.859375 162.091599 35446.070312 162.127899 97299.632812 176.107193 155968.375 177.138794 103205.046875 192.162292 66766.1875 205.133804 598688.1875 206.190598 96935.398438 219.149506 54015.808594 220.193604 61990.960938 247.180801 444959.46875 248.188599 67189.953125 265.191498 538816.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013935822 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxymatrine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=XVPBINOPNYFXID-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935822 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935822 SCANS=2041 70.065102 98764.828125 84.080803 82905.523438 96.080803 127799.492188 98.060097 131542.984375 98.096397 314488.65625 108.080803 66425.203125 110.096497 92898.171875 112.075798 115287.679688 120.080902 216389.484375 122.096497 163018.296875 124.112198 74557.3125 133.088699 177910.0625 134.096603 88300.078125 136.112198 674369.25 137.119995 194011.5625 148.112305 567472.0625 150.127899 403040.15625 161.083801 154248.078125 162.091599 109181.679688 162.127899 98872.898438 176.107193 139498.34375 177.138901 118354.8125 192.162399 53868.671875 205.133896 494102.59375 206.190598 62063.429688 247.180893 309955.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013935823 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxymatrine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=XVPBINOPNYFXID-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935823 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935823 SCANS=2042 55.017799 94542.703125 70.065102 146330.71875 79.054199 58052.5 80.0494 42695.800781 82.065102 55534.980469 83.072899 39607.378906 84.080704 94421.320312 91.054199 60286.0 94.065102 73618.789062 96.080803 171621.828125 98.059998 163874.375 98.096397 229839.96875 106.065201 121670.476562 107.072998 70333.359375 108.080803 144023.6875 109.088699 38095.039062 110.096497 109966.96875 112.075699 58576.550781 120.080803 301745.0 121.088699 40200.769531 122.096497 247661.40625 124.112198 51483.761719 132.080902 65830.109375 133.088699 238089.015625 134.096603 199940.796875 136.112198 581028.6875 137.119995 66693.046875 146.096603 73697.140625 148.075897 39527.621094 148.112198 416558.21875 150.127899 361097.25 160.112198 75663.289062 161.083694 102013.890625 162.091507 110706.53125 162.127899 78519.757812 176.107193 60265.128906 177.138794 102252.03125 205.133804 247498.140625 247.180801 120893.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013935824 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxymatrine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=XVPBINOPNYFXID-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935824 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935824 SCANS=2043 55.0177 142027.765625 55.0541 44601.160156 56.0494 46417.738281 67.0541 59213.71875 68.0494 41737.230469 70.065002 156883.203125 79.0541 109048.890625 80.0494 87088.75 81.069801 38957.300781 82.065002 76301.492188 83.072899 36321.570312 84.080704 73771.921875 91.054199 114716.367188 93.057297 43558.738281 93.069801 47907.199219 94.065102 126434.570312 95.049103 38124.039062 96.080704 169863.15625 98.059998 113933.828125 98.096397 129996.046875 105.057297 52835.839844 105.069901 49475.53125 106.065102 226298.015625 107.072998 77258.359375 108.080803 191817.59375 110.096397 90582.898438 118.065201 51110.601562 120.080803 354823.625 121.088699 49847.28125 122.096497 261169.84375 132.080902 125230.5 133.088699 207481.625 134.096603 273442.875 136.112198 374375.5 146.096603 96201.429688 147.103699 41649.46875 148.112198 244695.984375 149.109406 51729.210938 150.126694 245644.4375 160.112305 98984.929688 161.083801 29966.570312 162.091599 50499.039062 162.128006 47494.960938 177.138901 59266.320312 205.134094 75733.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013935825 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxymatrine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=XVPBINOPNYFXID-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935825 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935825 SCANS=2044 55.017799 157864.984375 67.054199 83692.671875 70.065102 179963.171875 77.038498 117008.921875 79.054199 171631.140625 80.0494 171572.796875 82.065102 99070.359375 84.080704 111325.109375 91.054199 202542.984375 93.057297 90836.703125 94.065102 181764.046875 95.049103 109073.828125 96.080803 209448.40625 98.059998 168052.046875 98.096397 342130.3125 106.065201 284967.84375 107.072998 97944.28125 108.080803 202216.734375 110.096497 121583.921875 112.075699 117270.617188 118.065201 91388.398438 120.080803 502014.8125 122.096497 299200.0 124.112198 86763.78125 132.080902 158708.265625 133.088699 295446.53125 134.096603 284499.53125 136.112198 847939.5625 137.119995 244674.984375 146.096603 103874.773438 148.112305 778365.875 150.127899 538874.1875 160.112198 102448.523438 161.083694 149562.515625 162.091599 120112.3125 162.127899 145391.734375 176.107193 177725.296875 177.138794 175172.890625 192.162292 71031.96875 205.133804 748431.1875 206.190506 99709.507812 247.180893 596408.5 265.191589 375433.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935826 PEPMASS=263.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxysophocarpine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CC=CC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=QMGGMESMCJCABO-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935826 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935826 SCANS=2045 40.438 815.02002 41.745602 737.119995 41.944901 868.22998 42.0135 939.090027 42.240799 840.01001 43.828899 716.890015 46.773499 536.070007 47.9505 652.059998 48.5308 805.719971 49.1222 684.679993 52.395699 610.98999 52.447601 1046.75 52.917198 4038.330078 52.918301 17397.359375 52.919399 9964.259766 52.920601 465.160004 55.2924 1030.839966 67.510696 556.809998 70.125099 615.169983 71.191399 623.940002 73.756203 710.219971 75.657204 911.320007 82.247803 974.580017 82.292297 608.090027 89.440804 701.51001 91.098297 895.049988 98.096397 929.330017 99.433998 398.320007 108.926804 1005.099976 110.096001 1018.070007 114.917198 766.440002 122.277702 930.409973 136.111801 5299.040039 137.119507 889.609985 138.127502 7945.910156 138.811798 955.219971 143.561005 940.320007 150.127594 14079.780273 154.662598 887.049988 154.676605 446.920013 174.783096 938.159973 177.139893 1156.709961 186.607895 693.419983 195.148895 1394.790039 203.120499 1965.609985 212.543793 703.280029 243.129303 446.519989 245.165207 37802.199219 246.173203 13846.230469 247.526398 398.26001 257.986908 1040.300049 262.121613 2422.5 263.175598 3879000.25 263.6073 418.320007 264.178406 1668.589966 264.236389 2805.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013935827 PEPMASS=263.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxysophocarpine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CC=CC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=QMGGMESMCJCABO-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935827 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935827 SCANS=2046 84.080803 14930.519531 96.080803 28818.570312 97.088699 13471.099609 98.096397 75823.820312 109.052299 9853.120117 110.060097 20119.800781 110.096497 33708.71875 122.096497 9406.219727 124.112198 11624.219727 134.096603 14979.990234 136.112198 129166.28125 137.119995 57721.488281 138.127899 116748.757812 148.075897 11166.410156 148.112198 26136.509766 149.120102 22962.0 150.127899 171428.671875 151.135696 9918.610352 159.0681 10097.209961 161.083694 9044.339844 162.091599 14563.730469 174.091507 11614.519531 177.138794 34377.601562 195.149506 19804.769531 203.118103 93279.328125 227.154602 10241.049805 228.138596 9323.030273 231.149506 8939.0 245.165207 395327.1875 246.172897 101894.703125 263.17569 1554740.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935828 PEPMASS=263.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxysophocarpine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CC=CC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=QMGGMESMCJCABO-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935828 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935828 SCANS=2047 84.080704 45538.941406 96.044403 46853.429688 96.080803 124663.789062 97.0886 33766.109375 98.096397 177234.515625 110.060097 69773.84375 110.096497 115611.359375 122.060097 38508.789062 122.096497 57858.679688 124.112198 46164.179688 134.096603 39660.320312 136.112198 378195.40625 137.119995 106758.242188 138.127808 203386.015625 148.075897 53175.878906 148.112305 73129.453125 149.120102 50228.191406 150.127899 310645.25 159.067993 87363.46875 160.075806 40347.929688 162.091507 45621.511719 174.091599 36901.628906 177.138794 117252.992188 186.091507 35606.5 203.118195 245823.921875 245.1651 619656.75 246.173004 54003.589844 263.175812 269861.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935829 PEPMASS=263.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxysophocarpine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CC=CC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=QMGGMESMCJCABO-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935829 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935829 SCANS=2048 67.054199 27950.320312 70.065102 53316.210938 82.065102 38013.601562 83.072899 32748.779297 84.080704 58733.121094 94.065102 40006.390625 96.044403 103305.203125 96.080803 193985.71875 97.0886 27284.5 98.096397 163038.3125 108.080803 50437.03125 109.052299 35786.511719 110.060097 74747.046875 110.096497 121043.851562 120.080803 41772.171875 122.060097 87271.523438 122.096497 119272.21875 124.112198 51670.71875 131.072998 94383.203125 132.080902 29325.179688 134.060196 44732.910156 134.096603 61009.960938 136.112198 447943.78125 137.119995 57415.921875 138.127899 152657.375 146.060196 68328.617188 147.067993 24301.210938 148.075897 85138.65625 148.112198 92510.0625 149.120102 29427.509766 150.127899 312050.40625 159.0681 125525.203125 160.075897 98893.609375 162.091599 40957.828125 174.091507 40612.160156 177.138901 141200.359375 186.091599 59558.480469 203.118195 202616.625 245.165207 360355.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013935830 PEPMASS=263.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxysophocarpine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CC=CC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=QMGGMESMCJCABO-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935830 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935830 SCANS=2049 56.0494 26587.070312 67.054199 44299.140625 68.0494 50357.421875 70.065102 70492.226562 79.054199 51031.890625 80.0495 55024.601562 82.065102 59534.710938 83.072899 35236.75 84.080803 53213.929688 91.054298 48673.929688 94.065201 80469.382812 96.044403 143099.9375 96.080803 202269.34375 98.096497 104438.703125 106.065201 45972.71875 108.080803 92165.34375 109.052299 33865.058594 110.060204 49176.261719 110.096497 92794.929688 117.057404 25515.140625 118.065201 50044.011719 120.080902 85890.6875 121.088699 25916.480469 122.060204 102721.421875 122.096497 159165.875 124.112297 31751.390625 130.065308 62249.808594 131.073105 179514.765625 132.080994 59897.480469 133.052399 26291.339844 134.060196 54521.820312 134.096603 84403.390625 136.112305 359632.6875 138.127899 91273.75 146.060196 93791.609375 147.067993 26853.289062 148.075897 77115.789062 148.112305 83920.742188 150.127899 258242.015625 159.0681 65168.03125 160.075897 112314.140625 160.112305 45197.25 162.091599 25738.240234 174.091599 27684.660156 177.138901 101118.71875 186.091599 51652.75 203.118195 91535.578125 245.165298 114830.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013935831 PEPMASS=263.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxysophocarpine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CC=CC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=QMGGMESMCJCABO-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935831 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935831 SCANS=2050 41.038502 24324.820312 42.033699 24197.550781 44.049301 18152.480469 52.918499 19782.820312 55.0541 25542.189453 56.049301 32109.089844 65.038399 19127.189453 67.054001 61342.089844 68.049301 74909.359375 70.065002 71147.0 77.038399 22396.509766 79.0541 81159.132812 80.049301 95860.570312 81.057098 23256.830078 81.069702 25005.460938 82.064903 69396.476562 83.072701 29822.779297 84.080597 39560.671875 91.0541 87382.921875 93.057098 34044.109375 93.069702 28674.509766 94.065002 113649.820312 95.049004 40921.421875 96.044296 134641.875 96.080597 173332.671875 98.096298 53007.859375 103.0541 22746.519531 104.0494 44729.269531 105.069801 28737.640625 106.065102 76325.3125 107.072899 25988.929688 108.080704 107888.140625 109.052101 27905.289062 110.059898 27746.080078 110.096298 60017.851562 115.054199 23124.519531 117.057198 73418.476562 118.065102 76864.679688 120.080803 121734.289062 121.088699 27063.169922 122.059898 88931.34375 122.096397 157872.4375 130.065201 163295.0 131.073196 159439.765625 132.080505 76196.148438 133.052704 31805.199219 133.084305 17723.789062 134.060394 50314.851562 134.096405 93340.070312 135.097107 23906.009766 136.112106 214673.1875 138.127899 39098.5 144.080795 26419.289062 146.060104 93374.179688 146.0961 22580.550781 147.065903 20005.060547 148.075195 49994.640625 148.111801 58796.878906 150.127808 156723.765625 158.096405 27247.669922 159.067993 24114.519531 160.075699 78563.148438 160.112198 49546.941406 177.138901 45990.410156 186.091797 26761.080078 203.118195 25191.570312 245.165405 21088.130859 END IONS BEGIN IONS TITLE=CCMSLIB00013935832 PEPMASS=263.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxysophocarpine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3(=O)CCC[C@]([H])([C@@]4([H])CC=CC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1 INCHIAUX=QMGGMESMCJCABO-LHDUFFHYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935832 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935832 SCANS=2051 65.038498 37193.238281 67.054199 55782.828125 68.0494 62497.148438 70.065102 60400.738281 77.038498 64660.039062 79.054199 74413.601562 80.0494 108342.632812 82.065102 58005.21875 83.072899 32354.789062 84.080704 49647.078125 91.054199 97149.078125 93.057297 41321.820312 94.065102 96930.351562 95.049103 64597.609375 96.044403 124498.039062 96.080704 177452.8125 98.096397 119554.289062 103.054199 39738.441406 104.0495 43365.339844 106.065201 68740.21875 108.080803 82491.539062 109.052299 32180.369141 110.060097 61451.878906 110.096497 97899.976562 115.054298 31915.210938 117.057297 92091.1875 118.065201 68113.289062 120.080803 105930.109375 122.060097 80602.398438 122.096497 131382.875 124.112198 38555.179688 130.065201 148090.0 131.072998 122163.25 132.080902 55993.628906 134.060104 49819.378906 134.096603 87936.023438 136.112198 372713.5 137.119995 54484.808594 138.127899 131496.234375 146.060196 94501.078125 148.075897 73958.101562 148.112198 87568.28125 149.120102 28351.240234 150.127808 295763.375 159.067993 89913.40625 160.075806 98047.007812 160.112198 39137.300781 162.091599 38207.410156 174.091293 36638.449219 177.138794 125079.789062 186.091507 54608.320312 203.118103 199888.59375 245.1651 515951.84375 246.173004 27441.929688 263.175995 117616.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013935833 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platynecine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H](O)[C@H]2[C@@H](CO)CC1 INCHI=InChI=1S/C8H15NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h6-8,10-11H,1-5H2/t6-,7-,8-,9?/m1/s1 INCHIAUX=JKVRXULLSRIJAK-BYBOBHAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935833 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935833 SCANS=2052 52.917702 5401.899902 52.9184 6585.029785 52.918999 5407.120117 52.919899 1114.790039 82.065002 41713.371094 113.074997 1310.599976 113.083397 85309.90625 138.091599 891.22998 139.099106 3395.399902 156.102005 20043.679688 157.109802 29182.070312 173.544495 851.429993 174.112595 2638495.25 174.129196 1273.550049 174.683807 1436.890015 175.115707 723.419983 END IONS BEGIN IONS TITLE=CCMSLIB00013935834 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platynecine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H](O)[C@H]2[C@@H](CO)CC1 INCHI=InChI=1S/C8H15NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h6-8,10-11H,1-5H2/t6-,7-,8-,9?/m1/s1 INCHIAUX=JKVRXULLSRIJAK-BYBOBHAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935834 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935834 SCANS=2053 52.917198 890.27002 52.918598 3936.969971 52.919701 920.909973 82.064903 563652.75 96.080902 784.830017 108.080704 3732.639893 113.083397 718911.5 120.080803 5970.069824 126.091301 24981.199219 138.0914 31109.939453 139.099197 25404.640625 156.102005 106403.6875 157.109802 87412.09375 174.112595 1221697.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935835 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Platynecine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H](O)[C@H]2[C@@H](CO)CC1 INCHI=InChI=1S/C8H15NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h6-8,10-11H,1-5H2/t6-,7-,8-,9?/m1/s1 INCHIAUX=JKVRXULLSRIJAK-BYBOBHAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935835 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935835 SCANS=2054 41.025902 11056.839844 41.038502 5935.470215 42.033699 30164.960938 53.038399 49372.328125 55.0541 129278.390625 65.038399 23664.949219 67.041496 107609.421875 68.049301 5281.060059 80.049301 91612.023438 82.064903 2281148.25 94.065002 6016.180176 96.080704 12666.709961 108.080597 24446.259766 113.075203 5559.600098 113.083397 151128.046875 120.080803 18675.539062 126.091202 16467.119141 138.091293 19982.560547 147.693802 5121.930176 147.702606 5425.390137 156.102005 14703.25 174.112701 14902.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013935836 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platynecine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H](O)[C@H]2[C@@H](CO)CC1 INCHI=InChI=1S/C8H15NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h6-8,10-11H,1-5H2/t6-,7-,8-,9?/m1/s1 INCHIAUX=JKVRXULLSRIJAK-BYBOBHAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935836 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935836 SCANS=2055 52.918301 11705.769531 52.9193 4358.620117 55.054001 4968.549805 80.049301 6747.569824 82.064903 1623458.375 86.059998 1522.150024 94.065002 4282.049805 96.080597 9816.450195 99.067802 1588.449951 100.0756 1743.640015 108.080597 23264.730469 110.096199 2560.360107 113.083397 650358.625 120.080704 27645.400391 126.091301 43586.0 138.091293 46152.96875 139.099106 13475.509766 156.102005 69892.4375 157.109802 25508.609375 174.112595 196530.984375 END IONS BEGIN IONS TITLE=CCMSLIB00013935837 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platynecine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H](O)[C@H]2[C@@H](CO)CC1 INCHI=InChI=1S/C8H15NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h6-8,10-11H,1-5H2/t6-,7-,8-,9?/m1/s1 INCHIAUX=JKVRXULLSRIJAK-BYBOBHAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935837 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935837 SCANS=2056 52.917301 5368.930176 52.9184 5306.629883 52.919399 9565.25 55.054001 20240.599609 65.038399 2668.75 67.041496 8830.929688 80.049202 30184.519531 81.8815 2276.040039 82.064903 2168096.25 82.249001 2282.02002 94.064903 9136.709961 96.080597 13779.410156 108.080597 29586.439453 113.083298 152202.421875 120.080597 26274.839844 125.083504 2985.560059 126.091202 22108.150391 138.091095 24837.75 156.101898 15441.679688 174.112503 11800.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013935838 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platynecine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H](O)[C@H]2[C@@H](CO)CC1 INCHI=InChI=1S/C8H15NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h6-8,10-11H,1-5H2/t6-,7-,8-,9?/m1/s1 INCHIAUX=JKVRXULLSRIJAK-BYBOBHAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935838 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935838 SCANS=2057 42.033699 5928.459961 52.917702 7964.970215 52.918999 8904.469727 53.038502 9190.919922 55.0541 71149.421875 65.038399 12993.959961 67.041496 36484.230469 68.0494 3130.360107 80.049301 64553.808594 81.057198 2860.939941 82.064903 1957184.625 91.054199 2784.550049 93.057297 3816.370117 94.065002 5546.25 96.080704 11689.830078 108.080704 14502.530273 110.060097 2505.879883 113.083504 15527.290039 120.080803 11960.5 124.075699 2512.699951 125.083702 2460.370117 126.091599 3154.679932 138.091507 5995.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013935839 PEPMASS=174.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platynecine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H](O)[C@H]2[C@@H](CO)CC1 INCHI=InChI=1S/C8H15NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h6-8,10-11H,1-5H2/t6-,7-,8-,9?/m1/s1 INCHIAUX=JKVRXULLSRIJAK-BYBOBHAWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935839 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935839 SCANS=2058 41.038502 4342.549805 42.033699 12073.080078 52.916801 1349.869995 52.918098 7236.100098 52.9193 5205.140137 53.038399 28281.300781 55.054001 142726.734375 65.038399 26701.640625 67.041397 82183.539062 68.0494 4132.319824 80.049301 86915.03125 81.057198 4031.449951 82.064903 1428285.375 91.054199 2498.810059 93.057198 3797.149902 94.065102 2437.370117 95.049004 2902.939941 96.080803 5461.0 108.080704 3299.22998 118.064903 1731.48999 120.080399 2588.409912 124.0755 1425.829956 147.693405 2398.070068 END IONS BEGIN IONS TITLE=CCMSLIB00013935840 PEPMASS=338.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1 INCHIAUX=BTHCJHQOYFUIMG-REYNEDSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935840 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935840 SCANS=2059 40.630199 1533.319946 50.592899 1451.459961 52.9175 16039.230469 52.919399 23807.029297 56.199299 1356.560059 82.331299 1369.459961 88.3936 1332.819946 88.748199 1235.349976 92.769997 1468.439941 100.486397 1755.300049 106.149597 1740.109985 122.096199 29773.75 140.106995 14018.030273 154.663696 4513.140137 154.677704 1229.219971 162.574402 1408.849976 173.125305 1596.199951 267.212402 1476.880005 325.640594 1856.099976 338.196411 2448057.5 341.414703 1539.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013935841 PEPMASS=338.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1 INCHIAUX=BTHCJHQOYFUIMG-REYNEDSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935841 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935841 SCANS=2060 80.049202 11712.360352 93.069702 7920.790039 96.080498 12522.700195 107.085297 9388.759766 110.096298 8165.180176 122.096199 687800.9375 125.095901 12216.889648 135.080307 15960.919922 140.106796 350540.125 153.090897 46731.230469 181.0858 8389.419922 240.159393 31469.099609 276.195709 7450.529785 292.190796 21246.769531 310.201599 56142.089844 338.196503 1078652.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935842 PEPMASS=338.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1 INCHIAUX=BTHCJHQOYFUIMG-REYNEDSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935842 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935842 SCANS=2061 42.033798 15191.070312 43.017799 36493.238281 44.0494 14251.080078 52.918301 11013.44043 52.9193 11827.969727 55.054199 29309.0 67.054199 23202.330078 68.0494 16653.080078 70.065102 20228.900391 79.054199 18617.369141 80.0494 90093.507812 81.069801 41855.25 82.065102 58572.03125 83.049103 18783.439453 84.080704 18400.240234 86.059998 21739.619141 91.054199 27128.160156 93.069801 107473.570312 94.065102 39035.46875 95.049103 10139.820312 95.085503 27701.580078 96.080704 102143.992188 97.064796 13951.929688 98.060097 11339.990234 101.059799 13298.589844 105.069901 19626.050781 107.0728 9352.620117 107.085602 64162.261719 108.080803 10954.389648 109.064903 9078.629883 109.0886 20647.539062 109.101196 23204.550781 110.096397 67317.296875 111.080498 15734.580078 112.075699 50731.5 112.112099 25944.300781 120.080902 26761.460938 122.096497 1938772.25 124.112099 38603.96875 125.059799 10445.160156 125.0961 68500.03125 135.080597 47280.71875 137.096207 11409.290039 138.091507 12640.089844 140.106995 1103492.0 153.091095 103719.5 156.102097 19152.929688 158.117706 58081.101562 168.102097 10877.330078 222.148895 19792.550781 240.159607 133813.5 276.196106 19734.279297 292.191101 69345.03125 310.201599 162309.234375 338.196594 241926.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935843 PEPMASS=338.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1 INCHIAUX=BTHCJHQOYFUIMG-REYNEDSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935843 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935843 SCANS=2062 42.033798 46328.980469 43.017799 103128.210938 44.0494 32787.539062 55.0541 101978.320312 67.0541 74493.703125 68.0494 50954.808594 70.065102 53814.761719 77.038498 30436.519531 79.054199 65401.539062 80.0494 131750.875 81.069801 103922.570312 82.065102 139235.65625 83.049103 37918.339844 84.080704 58362.570312 86.059998 51417.859375 91.054199 118857.40625 93.069901 228539.96875 94.065102 112028.632812 95.049103 56155.328125 95.085503 54512.5 96.080803 268707.625 105.069901 48761.078125 107.072998 35519.25 107.085602 104390.320312 108.080803 40476.089844 109.088699 50242.839844 110.096497 108385.789062 111.080498 28928.910156 112.075699 70255.367188 112.112198 29783.25 120.080902 57221.671875 122.096497 1554193.75 124.112198 69463.601562 125.096199 66746.359375 135.080597 30007.199219 140.107193 1006320.1875 153.091293 47815.921875 156.102203 69968.671875 158.117905 169023.9375 240.160095 73825.6875 310.202698 45038.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013935844 PEPMASS=338.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1 INCHIAUX=BTHCJHQOYFUIMG-REYNEDSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935844 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935844 SCANS=2063 42.033699 62376.699219 43.0177 139875.59375 44.049301 39309.21875 53.038399 35546.269531 55.054001 157261.84375 67.054001 112828.140625 68.049301 83430.976562 70.064903 59882.410156 77.038399 69134.65625 79.0541 112711.09375 80.049301 142269.515625 81.069702 111842.398438 82.065002 202643.9375 83.049004 41797.871094 83.0728 43513.46875 84.080597 78733.867188 86.059898 57934.769531 91.0541 209577.65625 93.069801 190887.28125 94.065002 160699.953125 95.049004 127375.320312 95.085403 44371.011719 96.080704 337230.125 100.0756 39277.5 105.069801 56773.648438 107.072899 63656.691406 107.085503 71859.210938 108.080704 74706.742188 109.0886 51975.519531 110.096397 85393.710938 112.075699 62192.53125 120.080803 65923.34375 122.096397 819456.5 124.112099 64654.699219 140.107101 452776.375 156.102097 79559.570312 158.117798 168256.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935845 PEPMASS=338.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1 INCHIAUX=BTHCJHQOYFUIMG-REYNEDSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935845 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935845 SCANS=2064 41.038399 24978.529297 42.033699 67688.476562 43.0177 140938.1875 44.049301 40436.261719 53.038399 54244.871094 55.054001 175774.0625 56.049301 29155.269531 65.038399 34312.640625 67.041496 21322.029297 67.054001 119358.226562 68.049301 107785.546875 70.064903 58250.488281 77.038399 100217.90625 79.0541 130100.132812 80.049301 146990.703125 81.057098 34509.289062 81.069702 91581.273438 82.064903 241795.328125 83.048897 27889.099609 83.0728 53011.730469 84.080597 82090.09375 86.059898 57255.390625 91.0541 239167.453125 93.069801 110698.101562 94.065002 164038.265625 95.049004 181729.546875 95.085403 26526.050781 96.080704 267516.375 100.0756 62788.519531 105.069801 45656.089844 106.065002 52375.820312 107.072899 69448.34375 107.085503 29422.769531 108.080704 111448.75 109.0886 41614.121094 110.096397 53513.390625 112.0756 44000.351562 120.080803 59665.808594 122.096397 403956.09375 124.112099 39272.179688 140.106995 155678.1875 156.102097 47413.261719 158.117798 95573.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013935846 PEPMASS=338.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Platyphylline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1 INCHIAUX=BTHCJHQOYFUIMG-REYNEDSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935846 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935846 SCANS=2065 53.038502 30679.320312 55.0541 83904.28125 65.038498 25202.599609 67.0541 69187.632812 68.0494 67124.351562 70.065002 37895.199219 77.038498 68493.296875 79.0541 72609.648438 80.0494 118296.4375 81.069801 62965.46875 82.065002 151591.140625 83.072899 25509.039062 84.080704 49622.761719 86.059998 36518.148438 91.054199 131665.75 93.069801 113829.796875 94.065102 103763.171875 95.049103 95145.132812 95.085503 26959.849609 96.080704 180191.84375 100.075699 23356.630859 105.069901 33316.0 106.065102 34005.949219 107.072899 40083.828125 107.085602 48975.980469 108.080803 67573.359375 109.0886 31044.689453 110.096397 60792.601562 112.075699 43603.710938 120.080803 42323.621094 122.096497 1010378.875 124.112099 40465.941406 125.0961 35899.269531 135.080505 22048.230469 140.106995 607036.3125 153.091095 48614.199219 156.102005 47877.648438 158.117706 109537.601562 240.159698 104754.609375 292.191101 88112.640625 310.201691 239251.234375 338.196686 526992.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935847 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H27NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=IZXSCPRWPYQTJH-QEAXFNSKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935847 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935847 SCANS=2066 52.917801 25426.470703 52.919701 15795.419922 122.096298 10627.870117 140.106796 18677.490234 154.677094 2835.949951 211.120102 5868.600098 354.191498 1714096.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935848 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H27NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=IZXSCPRWPYQTJH-QEAXFNSKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935848 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935848 SCANS=2067 82.065002 21800.089844 96.080704 34808.949219 120.080704 109203.601562 121.088501 37779.710938 122.096397 477542.625 123.104202 215984.59375 138.091293 90228.851562 140.106903 714252.4375 156.101898 20959.779297 211.120499 116434.257812 256.154694 14483.219727 336.180786 19825.519531 354.191589 641772.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935849 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H27NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=IZXSCPRWPYQTJH-QEAXFNSKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935849 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935849 SCANS=2068 82.065002 195969.3125 93.069801 38641.949219 94.065102 32302.830078 95.072899 94453.773438 96.080704 224271.484375 108.080803 79427.75 109.0886 34868.839844 120.080803 400592.46875 121.0886 235048.421875 122.096397 1393877.875 123.104202 620228.9375 138.091507 450813.0625 139.099304 85273.46875 140.107101 1752807.875 153.091202 21066.070312 156.102097 65586.882812 180.102203 24084.369141 211.120697 50899.019531 256.15509 24791.990234 290.175903 33776.800781 354.192291 82913.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013935850 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H27NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=IZXSCPRWPYQTJH-QEAXFNSKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935850 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935850 SCANS=2069 80.049301 53106.039062 82.064903 423361.6875 91.0541 35991.5 93.069702 40181.058594 94.065002 77149.710938 95.0728 236245.90625 96.080597 460565.0 108.080704 171399.0 109.088501 54333.988281 110.096298 41721.589844 120.080704 689467.6875 121.088501 260720.609375 122.096298 1511613.875 123.104103 349508.0 138.0914 768370.4375 139.099197 81462.421875 140.106995 1315062.25 156.102005 64134.460938 180.102005 39871.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013935851 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H27NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=IZXSCPRWPYQTJH-QEAXFNSKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935851 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935851 SCANS=2070 55.054001 46874.828125 67.054001 44624.851562 80.049301 110822.703125 82.064903 552058.0625 91.0541 55265.738281 93.069702 39060.148438 94.065002 141700.90625 95.0728 258204.328125 96.080597 789239.0 108.080597 207977.046875 109.088501 72126.929688 110.096298 66641.109375 120.080704 744148.0625 121.088501 126519.0625 122.096298 1304291.75 123.104103 100168.976562 138.091293 641407.125 140.106903 719702.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935852 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Platyphylline N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H27NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=IZXSCPRWPYQTJH-QEAXFNSKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935852 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935852 SCANS=2071 43.0177 35796.46875 53.038399 27711.5 55.0541 72210.820312 65.038399 26975.339844 67.041496 57635.75 67.054001 75510.171875 68.049301 44217.890625 77.038399 27251.189453 79.0541 48985.539062 80.049301 174313.203125 81.057098 40598.878906 81.069702 26918.660156 82.064903 600808.5625 91.0541 74352.539062 93.069702 40671.339844 94.065002 210761.546875 95.049004 52210.148438 95.0728 221541.484375 96.080597 941214.375 103.0541 30177.179688 108.080704 214682.84375 109.088501 96917.210938 110.096298 69139.382812 118.065102 35192.519531 120.080704 624602.4375 121.0886 40758.289062 122.096397 1027012.125 138.0914 326816.65625 140.106995 330287.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013935853 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Platyphylline N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@H]2CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H27NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=IZXSCPRWPYQTJH-QEAXFNSKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935853 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935853 SCANS=2072 67.053902 45860.820312 80.049103 118642.882812 82.064796 393493.15625 91.053902 50965.328125 94.064796 138298.265625 95.072601 170769.078125 96.080399 496539.0625 108.080498 178321.6875 109.088303 66687.28125 120.080498 524906.3125 121.088303 138077.203125 122.0961 1144025.0 123.103897 257072.28125 138.091095 456518.28125 139.098999 43607.109375 140.106705 987313.5625 156.1017 42893.929688 290.175293 46699.191406 354.191711 287671.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013935854 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935854 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935854 SCANS=2073 42.265202 1093.01001 52.917599 12570.719727 52.9188 20086.080078 52.919998 7621.379883 56.414398 1060.310059 56.660801 955.0 57.9095 999.070007 58.7215 961.099976 60.485199 739.159973 62.895401 1101.599976 62.898998 1074.25 66.7724 1141.849976 67.436996 743.450012 78.240799 993.289978 79.0354 1117.26001 81.6679 939.090027 83.646896 769.27002 86.210297 776.960022 93.7183 788.969971 99.964996 1071.579956 110.559402 966.039978 114.936203 908.530029 116.042 756.469971 120.080498 37519.949219 121.126198 1039.660034 121.441399 974.320007 122.587097 994.780029 138.091202 7178.759766 154.662399 1379.079956 162.570404 1163.01001 207.837402 776.039978 212.882599 1124.619995 276.194397 1159.030029 309.198792 989.890015 340.407104 1157.060059 352.175812 1470402.25 360.602203 1082.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013935855 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935855 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935855 SCANS=2074 52.917599 7932.439941 80.049202 11257.849609 91.054001 10220.379883 93.069603 26968.060547 94.064903 100526.617188 95.085297 9727.599609 96.080498 25383.980469 103.054001 12276.349609 108.080597 12028.480469 110.059799 5464.330078 110.096298 10563.740234 118.064903 11070.209961 120.080597 424582.65625 121.088303 5370.049805 122.096199 45300.558594 123.080299 17127.019531 138.091202 264751.75 140.106903 11163.179688 151.075195 23854.529297 169.085907 14430.339844 220.133301 6366.290039 276.158905 9252.660156 322.165314 9645.129883 324.180786 33637.710938 352.175903 606447.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935856 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935856 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935856 SCANS=2075 67.054199 70240.59375 68.0494 41867.308594 77.038597 18669.619141 79.054199 49008.199219 80.0494 79838.523438 81.069901 50720.980469 82.065102 49063.21875 91.054298 95875.65625 93.069901 166643.203125 94.065102 426509.125 95.049202 38643.429688 95.085503 95661.1875 96.080803 174854.203125 103.054298 79766.570312 105.07 45510.03125 107.085602 24934.449219 108.080803 91117.859375 109.064903 28038.230469 110.060097 26685.429688 110.096497 66252.117188 118.0653 64903.441406 120.080902 896068.0625 121.064903 24106.369141 121.088699 32300.380859 122.096497 153472.765625 123.080597 116877.09375 138.091507 630473.0 139.0755 16667.150391 140.107101 32867.261719 151.075607 89691.46875 156.102203 18717.769531 169.086197 35771.480469 220.133606 34059.039062 276.160095 26453.630859 324.181305 54479.03125 352.1763 90739.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935857 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935857 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935857 SCANS=2076 43.0177 24796.050781 53.038399 36519.820312 55.0541 48089.328125 65.038498 26496.859375 67.0541 207439.234375 68.049301 88264.953125 77.038399 52913.988281 79.0541 109843.679688 80.049301 164334.015625 81.057198 34454.960938 81.069801 105067.210938 82.065002 93577.46875 91.054199 208218.859375 93.057198 24223.779297 93.069801 202233.703125 94.065102 528684.6875 95.049103 111594.289062 95.085403 177930.984375 96.080704 235207.71875 103.054199 109670.640625 105.069901 77630.242188 106.065102 29527.230469 107.072998 29437.769531 108.080803 126650.460938 109.064796 33875.460938 110.060097 37636.171875 110.096397 72609.789062 118.065201 91267.359375 120.080803 550331.0 121.088699 25073.109375 122.096497 114991.476562 123.080498 120407.5 138.091507 299319.875 151.075607 62370.519531 220.133804 29392.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013935858 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935858 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935858 SCANS=2077 41.038502 20517.619141 43.0177 28731.460938 53.038399 64093.75 55.0541 79765.40625 65.038399 63689.980469 67.041496 37703.769531 67.0541 298223.28125 68.049301 104227.007812 77.038399 86704.453125 79.0541 144964.78125 80.049301 212064.625 81.057198 51813.238281 81.069702 107950.53125 82.065002 101555.726562 83.049004 21648.859375 91.0541 260438.734375 92.0494 29725.669922 93.057198 49348.578125 93.069801 136464.96875 94.065002 440888.625 95.049004 181546.625 95.085403 132992.375 96.044296 38122.691406 96.080704 154914.484375 103.0541 95761.84375 105.057198 27688.609375 105.069801 67341.242188 106.065102 44769.128906 107.072899 30243.029297 108.080704 99973.796875 109.064796 22467.970703 110.059998 40032.648438 110.096397 35336.03125 118.065102 85828.171875 120.080704 276152.1875 122.096397 58132.289062 123.080399 46245.96875 138.0914 73879.3125 151.075394 21052.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013935859 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935859 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935859 SCANS=2078 41.038502 28173.039062 42.033699 19253.509766 43.0177 27702.179688 51.0228 25090.099609 53.038399 80628.859375 55.0541 89848.773438 65.038399 97031.359375 67.041496 55778.921875 67.0541 271413.15625 68.049301 106889.6875 77.038399 110689.351562 79.0541 143608.390625 80.049301 225236.828125 81.057198 49195.511719 81.069702 74263.53125 82.065002 80635.859375 91.0541 252119.375 92.049301 28036.259766 93.057198 67666.3125 93.069801 77077.070312 94.065002 308412.90625 95.049004 215826.453125 95.085403 57256.761719 96.044296 40385.539062 96.080704 68869.28125 103.0541 65568.273438 105.044701 23530.130859 105.057198 26602.810547 105.069801 42514.339844 106.065102 50255.980469 107.072899 22618.400391 108.080704 69751.890625 110.059998 32685.929688 118.065102 73000.140625 120.080803 139259.875 122.096397 21697.269531 138.0914 16955.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013935860 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Retrorsine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935860 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935860 SCANS=2079 53.038502 51200.828125 55.054199 48454.308594 65.038498 69274.929688 67.041603 39109.730469 67.0541 178434.90625 68.0494 84333.976562 77.038498 93678.429688 79.054199 108309.59375 80.0494 184840.4375 81.057297 31806.939453 81.069801 68715.898438 82.065102 72352.859375 91.054199 203796.6875 92.0494 24980.380859 93.057297 47894.191406 93.069901 127249.460938 94.065102 394016.90625 95.049103 144082.09375 95.085503 93418.570312 96.044403 28192.009766 96.080704 133826.953125 103.054199 80345.007812 105.069901 50084.851562 106.065102 40077.230469 108.080803 92228.328125 110.060097 32827.578125 110.096497 41213.261719 118.065201 82828.898438 120.080803 507720.75 122.096497 88945.976562 123.080498 69602.96875 138.0914 320467.375 151.0755 53156.371094 220.133301 35477.621094 276.159912 34614.460938 324.180786 132574.3125 352.175903 360238.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935861 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H]3OC(=O)\C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-ZTENZNBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935861 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935861 SCANS=2080 51.415199 1536.339966 52.917301 11876.410156 52.9189 25097.599609 52.920101 5120.740234 118.064903 6237.330078 119.072998 3228.350098 120.080704 2405.909912 121.088501 4659.370117 136.075394 1675.670044 154.663605 2637.27002 154.678604 2352.76001 294.410004 1625.97998 368.170807 1261437.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935862 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H]3OC(=O)\C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-ZTENZNBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935862 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935862 SCANS=2081 81.069702 23451.289062 93.057198 28515.470703 94.065002 50115.050781 95.0728 120900.671875 106.065002 40732.980469 108.080597 25486.519531 112.0756 18616.529297 118.065002 349950.25 119.072899 248411.90625 120.080704 220596.3125 121.088501 219418.625 122.096298 35733.179688 136.075699 140603.4375 137.083496 34419.921875 138.091293 92820.5 154.086197 73708.640625 220.133301 89294.09375 246.149002 32993.199219 368.170898 486916.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013935863 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H]3OC(=O)\C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-ZTENZNBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935863 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935863 SCANS=2082 79.0541 41529.359375 80.0494 67149.40625 81.069801 110822.710938 91.054199 49067.429688 93.057297 233234.203125 94.065102 399003.96875 95.072899 337721.4375 95.085297 53566.769531 106.065102 171850.78125 108.080803 118887.632812 109.064796 38237.070312 109.0886 34085.351562 112.075699 75284.109375 118.065201 701191.0625 119.072998 544871.4375 120.080803 684174.25 121.0886 255425.15625 122.096397 171310.640625 123.080399 79304.0625 136.075806 519858.03125 137.083603 75199.1875 138.0914 307649.25 139.0755 40535.21875 151.0755 46434.550781 152.107101 34098.960938 154.086395 116847.546875 178.122803 49511.628906 220.133499 103161.679688 368.171814 51921.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013935864 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H]3OC(=O)\C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-ZTENZNBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935864 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935864 SCANS=2083 53.038502 60556.148438 67.0541 58852.511719 79.0541 75683.273438 80.0494 146001.65625 81.069801 125039.398438 91.054199 86614.398438 93.057297 414083.28125 94.065102 959894.0 95.072899 225337.0625 95.085403 101875.320312 106.065102 198514.09375 108.080803 187172.03125 112.075699 46197.800781 118.065201 623101.0 119.072998 343450.625 120.080803 763346.75 121.0886 59906.839844 122.096497 141870.6875 123.080498 81469.5625 136.075806 565793.875 138.091507 164876.375 139.0755 61958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013935865 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H]3OC(=O)\C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-ZTENZNBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935865 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935865 SCANS=2084 53.038502 87771.46875 55.0541 52451.960938 67.041496 49849.328125 67.0541 102536.609375 79.0541 105993.429688 80.0494 263495.0 81.069801 108442.289062 91.0541 139163.328125 92.0494 69024.828125 93.057297 423642.6875 93.069702 45897.191406 94.065102 1256096.5 95.049103 52393.039062 95.072899 105033.8125 95.085403 86273.007812 106.065102 172016.328125 108.080803 193626.15625 117.057404 78453.632812 118.065201 547782.6875 119.072998 162825.171875 120.080803 638864.875 122.096497 57994.199219 136.075806 389745.75 138.091507 52345.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013935866 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Retrorsine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H]3OC(=O)\C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-ZTENZNBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935866 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935866 SCANS=2085 53.038502 112513.4375 55.054199 58152.398438 65.038498 81147.820312 66.046402 55393.699219 67.041603 77777.59375 67.054199 137203.625 77.038597 36377.28125 79.054199 111689.4375 80.0494 378080.5625 81.069801 78133.546875 91.054298 181413.234375 92.0495 122654.28125 93.057404 355382.25 93.069901 38989.199219 94.065201 1134785.25 95.049202 78590.1875 95.072998 42442.398438 95.085602 43782.640625 96.044403 60418.339844 96.080803 32581.080078 106.065201 142070.453125 108.080902 141935.28125 110.060097 63315.871094 117.057503 116462.03125 118.0653 426770.53125 119.073097 67705.148438 120.080902 436399.25 136.076004 202237.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013935867 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Retrorsine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@@H]3OC(=O)\C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-ZTENZNBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935867 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935867 SCANS=2086 53.038399 58828.109375 65.038399 57152.199219 67.041397 43809.320312 67.054001 76402.546875 79.054001 78058.210938 80.049202 239537.359375 81.069603 83090.820312 91.054001 119428.101562 92.049202 81483.726562 93.057098 292568.5625 94.064903 746153.3125 95.048897 49210.308594 95.072701 157838.96875 95.085197 49590.449219 96.044098 41937.109375 106.064903 157754.5 108.080597 132298.40625 110.059799 50032.671875 117.057098 87569.34375 118.065002 557198.875 119.0728 278914.625 120.080597 563070.375 121.088402 106742.78125 122.096298 86056.867188 123.080299 44591.011719 136.075607 390786.75 138.091202 150657.375 154.085999 54305.0 220.133301 75445.632812 368.17099 287515.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013935868 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Riddelliine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1 INCHIAUX=SVCNNZDUGWLODJ-RAYFHMIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935868 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935868 SCANS=2087 41.370998 1298.47998 41.836498 1073.73999 44.416401 1117.319946 46.9622 1086.780029 48.800301 794.0 52.917 4991.700195 52.918701 29419.119141 52.9198 2662.899902 56.0863 1128.189941 61.162899 1005.539978 68.221802 846.200012 72.162102 1201.160034 74.914101 759.23999 80.087898 1207.310059 82.530701 1279.660034 90.224403 866.679993 120.080597 50554.089844 121.2005 1272.25 138.091202 10719.580078 145.154297 1253.640015 154.662292 765.900024 154.676804 3957.129883 170.969299 790.669983 181.827896 1149.359985 183.966599 1317.319946 204.114105 1247.0 204.498703 1053.540039 206.177704 737.25 255.816803 1299.150024 302.497986 958.280029 322.981995 1489.410034 350.160309 1458812.625 351.780914 770.469971 END IONS BEGIN IONS TITLE=CCMSLIB00013935869 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Riddelliine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1 INCHIAUX=SVCNNZDUGWLODJ-RAYFHMIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935869 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935869 SCANS=2088 80.049103 15655.080078 91.053902 22151.419922 93.069603 49380.46875 94.064796 116570.15625 96.080498 32302.029297 103.053902 19305.730469 108.080498 20182.720703 109.064598 19970.009766 110.0961 13991.299805 118.064796 17128.570312 120.080498 545376.4375 121.064499 26559.230469 121.088402 12697.040039 122.096199 55233.769531 138.091095 303663.25 149.059601 23923.640625 274.144196 19158.939453 320.149597 23939.960938 322.165314 49943.101562 350.1604 566982.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935870 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Riddelliine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1 INCHIAUX=SVCNNZDUGWLODJ-RAYFHMIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935870 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935870 SCANS=2089 67.054001 76373.476562 68.049301 59005.558594 77.038399 28546.460938 79.054001 67742.03125 80.049301 104493.820312 81.069702 52044.558594 82.064903 63382.21875 91.054001 169815.46875 93.069702 245745.125 94.064903 468499.0625 95.048897 62264.320312 96.080597 182507.90625 103.0541 104685.703125 105.069702 41444.558594 106.065002 31323.900391 107.0728 25308.730469 108.080597 128818.523438 109.064697 130468.671875 110.059898 36207.578125 110.096298 73719.929688 118.065002 78017.539062 120.080704 898875.75 121.064697 116787.773438 121.088402 52867.519531 122.096298 132230.78125 138.091293 633197.75 149.059692 74378.882812 274.144409 41386.78125 322.165497 57914.25 350.160309 70253.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935871 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Riddelliine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1 INCHIAUX=SVCNNZDUGWLODJ-RAYFHMIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935871 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935871 SCANS=2090 53.038502 31481.900391 65.038498 33342.53125 67.0541 186650.40625 68.049301 110463.523438 77.038498 81424.671875 79.0541 149523.90625 80.0494 196836.671875 81.057198 43578.929688 81.069801 113648.84375 82.065002 106095.929688 91.0541 344806.25 93.057198 36123.078125 93.069801 272215.1875 94.065102 581919.0 95.049103 164549.6875 95.072899 28258.269531 96.080704 220217.9375 103.054199 140592.765625 105.069801 53312.910156 106.065102 53389.28125 107.049103 34471.058594 107.072899 42098.71875 108.080803 155333.5 109.064796 167155.046875 110.059998 42530.371094 110.096397 72073.632812 118.065201 93918.773438 120.080803 504798.0 121.064796 95918.5 121.0886 30854.089844 122.096397 107104.5 138.091507 285692.25 149.059906 34085.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013935872 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Riddelliine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1 INCHIAUX=SVCNNZDUGWLODJ-RAYFHMIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935872 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935872 SCANS=2091 53.038399 54149.121094 55.054001 30422.089844 65.038399 78149.328125 67.041496 54583.050781 67.054001 238312.5 68.049301 126213.101562 77.038399 142726.953125 79.054001 196755.921875 80.049301 249858.0625 81.057098 57443.230469 81.069702 123127.8125 82.064903 105335.40625 91.0541 414221.90625 92.049301 31099.640625 93.057098 68033.632812 93.069702 166125.5625 94.065002 499661.375 95.049004 272583.5625 96.044296 38650.191406 96.080597 137326.734375 103.0541 121761.710938 105.044601 31225.660156 105.057198 32002.519531 105.069801 45570.5 106.065002 71676.992188 107.049004 39942.71875 107.0728 40688.679688 108.080704 109705.03125 109.064697 101791.203125 110.059898 40399.449219 110.096298 32943.789062 118.065002 90242.523438 120.080704 260668.5625 121.064697 37267.148438 122.096397 57759.25 135.044098 26001.769531 138.091293 69889.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935873 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Riddelliine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1 INCHIAUX=SVCNNZDUGWLODJ-RAYFHMIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935873 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935873 SCANS=2092 41.038399 30120.849609 51.0228 38385.109375 53.038399 78781.140625 55.054001 34271.398438 65.038399 125751.828125 67.041496 76183.757812 67.054001 228028.234375 68.049301 121984.757812 77.038399 188529.984375 79.054001 205494.8125 80.049202 271647.90625 81.057098 51164.808594 81.069702 88982.773438 82.064903 83839.890625 91.054001 387631.40625 92.049301 32216.660156 93.057098 88084.65625 93.069702 76852.601562 94.0411 22050.019531 94.065002 365578.46875 95.048897 350403.15625 96.044197 45428.921875 96.080597 61692.171875 103.0541 83214.789062 105.044601 40528.910156 105.057198 29201.179688 105.069702 28275.080078 106.065002 78220.5 107.049004 33154.859375 107.0728 27182.470703 108.080597 73869.148438 109.064697 41756.839844 110.059898 30653.810547 118.065002 76193.96875 120.080704 134992.421875 122.096298 22475.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013935874 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Riddelliine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@H]32 INCHI=InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1 INCHIAUX=SVCNNZDUGWLODJ-RAYFHMIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935874 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935874 SCANS=2093 51.0228 30324.810547 53.038399 41509.449219 65.038399 75901.679688 67.041496 44073.921875 67.054001 135716.734375 68.049301 88292.0625 77.038399 130903.289062 79.054001 127819.46875 80.049301 190160.453125 81.057098 30607.550781 81.069702 65337.238281 82.064903 69516.15625 91.0541 269254.21875 92.049301 25064.640625 93.057198 52284.460938 93.069702 145506.625 94.065002 391093.15625 95.049004 199345.703125 96.044197 25324.189453 96.080597 111237.8125 103.0541 88331.65625 105.044601 24294.890625 105.057198 19815.990234 105.069801 31976.330078 106.065002 54387.300781 107.049004 23116.490234 107.0728 25685.839844 108.080597 94496.742188 109.064697 86776.632812 110.059898 32706.25 110.096298 35421.769531 118.065002 75955.140625 120.080704 431215.8125 121.064697 59091.53125 121.088501 22285.429688 122.096298 70431.84375 138.091293 273120.125 149.059692 32833.210938 274.144196 50072.261719 292.154694 21129.570312 320.149689 37649.039062 322.165314 120176.53125 350.160492 228880.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935875 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-ZRQNBYAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935875 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935875 SCANS=2094 52.916901 7170.089844 52.919102 29663.839844 96.080498 5737.189941 120.080498 25419.509766 138.091095 971670.125 139.099106 12809.780273 156.1017 60038.601562 282.170013 3523.419922 298.8992 2293.699951 300.181 2808664.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935876 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-ZRQNBYAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935876 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935876 SCANS=2095 43.017899 3241.030029 52.917999 3453.199951 52.918701 2584.639893 52.919601 2318.27002 67.041603 3172.300049 73.064796 10651.299805 80.049797 8691.639648 82.065201 40326.421875 93.07 4043.850098 94.065201 139501.359375 95.072998 17873.529297 96.080803 206768.796875 108.080803 12356.400391 109.065002 7943.339844 110.060303 14688.429688 110.096298 2639.280029 117.0914 2786.449951 120.080902 324125.34375 121.088799 7352.470215 137.691299 5596.290039 138.091599 3606155.5 138.493805 6402.52002 139.099304 220467.765625 140.107101 7206.160156 156.102203 704004.875 210.1492 16052.110352 236.164993 7796.47998 256.154785 14611.120117 282.170593 13046.820312 300.181305 403529.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013935877 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-ZRQNBYAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935877 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935877 SCANS=2096 43.0177 11888.780273 52.918701 15179.660156 53.038502 7729.709961 55.0541 6784.560059 67.041496 38251.46875 67.0541 25923.689453 68.0494 15032.419922 73.064697 18907.650391 79.0541 12430.150391 80.0494 61433.851562 81.057198 10981.070312 81.069801 15726.75 82.065002 239374.84375 86.059898 20036.369141 91.054199 19859.609375 92.0494 7298.419922 93.069801 25764.960938 94.065102 585341.8125 95.049103 9080.620117 95.072899 174531.0 96.044403 8371.540039 96.080704 514120.65625 103.054199 14842.709961 108.080803 157036.703125 109.064796 22542.099609 110.059998 60066.441406 110.096397 17331.109375 112.075699 25709.339844 118.065201 17020.509766 120.080803 735865.5625 121.088699 22252.380859 122.096603 7537.709961 138.091507 2015495.125 139.099304 364606.9375 156.102203 1279420.25 210.149506 10684.719727 300.181702 14081.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013935878 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-ZRQNBYAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935878 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935878 SCANS=2097 67.041496 136744.703125 67.054001 73208.796875 68.049301 50312.5 79.054001 33742.75 80.049301 211722.203125 81.057098 37168.679688 81.069702 34875.46875 82.064903 410695.5625 86.059898 53014.808594 91.0541 62318.398438 93.069801 46157.800781 94.065002 895597.8125 95.049004 37764.339844 95.0728 333793.5625 96.080704 400362.8125 103.054199 39831.410156 108.080704 423155.25 110.059998 64716.078125 112.075699 77914.179688 118.065201 48727.070312 120.080803 813436.25 138.091507 679866.0 139.099304 151166.28125 156.102203 721028.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013935879 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-ZRQNBYAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935879 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935879 SCANS=2098 53.038399 41606.660156 55.054001 35632.109375 65.038399 51635.71875 67.041496 229286.234375 67.054001 123669.367188 68.049301 95585.921875 77.038399 35748.421875 79.0541 56245.53125 80.049301 466426.21875 81.057098 65875.429688 81.069702 47502.578125 82.064903 421993.90625 86.059898 63726.308594 91.0541 111918.539062 92.049301 50524.429688 93.057198 62202.429688 93.069801 48223.539062 94.065002 953016.875 95.049004 74815.78125 95.0728 238718.90625 96.044296 49319.628906 96.080704 218789.734375 103.054199 51090.449219 108.080704 451997.15625 110.059998 58203.089844 112.075699 76523.671875 118.065102 65110.011719 120.080803 619200.625 138.091507 223940.15625 139.099197 32236.429688 156.102203 203732.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013935880 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-ZRQNBYAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935880 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935880 SCANS=2099 53.038399 63086.058594 55.0541 46775.871094 65.038399 93490.140625 67.041496 274156.375 67.0541 148023.609375 68.049301 129606.34375 77.038399 54817.328125 79.0541 62206.96875 80.049301 662257.625 81.057198 67896.148438 81.069702 44049.921875 82.065002 316001.875 86.059898 61878.480469 91.0541 140964.984375 92.0494 56118.628906 93.057198 104817.039062 93.069801 33854.800781 94.065002 879402.3125 95.049004 109183.960938 95.0728 111937.40625 96.044296 58277.601562 96.080704 99172.851562 103.0541 45149.550781 108.080704 286478.34375 110.059998 51325.671875 112.075699 42346.390625 118.065102 66090.757812 120.080803 348477.28125 138.0914 54722.828125 156.101898 42024.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013935881 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rinderine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1 INCHIAUX=SFVVQRJOGUKCEG-ZRQNBYAXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935881 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935881 SCANS=2100 53.038399 72216.140625 55.054001 37820.738281 65.038399 99856.34375 67.041496 272448.875 67.054001 147803.625 68.049301 126617.9375 77.038399 65660.640625 79.0541 60058.300781 80.049301 662862.5625 81.057098 62196.449219 81.069702 44555.078125 82.064903 435705.46875 86.059898 61619.359375 91.0541 130405.90625 92.0494 54417.980469 93.057198 111308.851562 93.069801 50497.46875 94.065002 1175538.125 95.049004 106857.382812 95.0728 248357.3125 96.044296 62296.699219 96.080704 419233.78125 103.0541 48553.800781 108.080704 383592.125 110.059998 83418.140625 112.075699 65958.84375 118.065201 71362.570312 120.080803 795849.6875 138.091507 1236939.0 139.099197 236110.65625 156.102097 1011141.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935882 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-ONKJOZRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935882 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935882 SCANS=2101 42.035099 1431.430054 42.1007 1162.130005 45.627998 1383.930054 46.883301 1074.319946 47.350101 1303.459961 49.721298 1295.199951 50.580502 883.75 50.7962 1399.859985 51.375099 1082.349976 51.558201 1231.98999 52.0298 1091.319946 52.917801 25115.839844 52.9193 16003.589844 52.920601 5937.089844 53.042099 1683.219971 53.170799 1420.400024 63.612202 1430.77002 65.358597 1249.290039 70.751701 1706.810059 74.040802 1051.22998 74.282303 1258.140015 75.619904 1514.800049 107.697098 963.51001 122.935303 919.01001 129.360504 1047.439941 136.076508 1458.02002 138.091202 8575.759766 142.947998 1091.76001 149.897995 1215.880005 151.321701 1560.420044 154.085999 2775.610107 154.662399 1070.569946 154.676895 2152.409912 155.093994 12501.049805 172.096695 60307.011719 173.467499 1539.72998 176.553299 1226.160034 188.746094 1448.439941 213.171204 971.609985 214.728607 1469.680054 234.271301 1035.359985 236.606293 1132.079956 241.267899 1326.709961 259.458008 955.429993 272.149506 1639.349976 290.929413 1176.119995 294.850708 1352.939941 314.790985 1339.75 316.175995 3549886.0 323.152893 1340.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013935883 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-ONKJOZRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935883 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935883 SCANS=2102 93.057404 50704.488281 94.065201 60063.960938 112.075798 47764.308594 136.075897 111183.507812 137.083694 36213.089844 138.091507 301734.84375 154.086502 128182.851562 155.094299 357532.5625 172.097107 1425071.125 226.144302 46624.960938 272.149811 41887.46875 316.176086 1298072.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935884 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-ONKJOZRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935884 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935884 SCANS=2103 55.054199 33451.980469 68.0495 47964.359375 73.064697 30760.169922 80.0495 76864.453125 81.069901 29704.880859 82.041298 141580.453125 82.065102 78738.25 83.049103 144902.375 93.057297 272473.375 94.065201 415172.90625 95.072998 30761.140625 96.044403 30558.089844 98.060097 78472.992188 102.055 53416.640625 106.0653 37264.519531 108.080803 112090.890625 109.064903 33025.71875 110.060097 55265.300781 111.068001 265356.53125 112.075798 140564.578125 124.075798 59686.398438 126.091499 45746.628906 136.075897 244919.515625 137.083694 89896.023438 138.091507 700109.125 154.086502 151019.984375 155.094299 504528.3125 172.097107 2979800.75 226.144302 43411.03125 316.176208 144001.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013935885 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-ONKJOZRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935885 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935885 SCANS=2104 55.054199 63410.820312 67.054199 57927.71875 68.0494 116215.046875 80.0494 289054.6875 81.069801 45740.738281 82.041298 156644.03125 82.065102 133299.40625 83.049103 231213.984375 93.057297 455748.1875 94.065102 1019428.375 96.044403 62744.03125 98.059998 81159.109375 102.054901 132438.125 106.065201 122393.242188 108.080803 140307.15625 110.060097 85081.921875 111.067902 860502.5625 112.075699 91733.117188 124.075798 176838.703125 136.075806 218474.53125 137.083694 104105.367188 138.091507 370914.3125 154.086502 77538.9375 155.094193 164457.484375 172.097 1709375.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935886 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-ONKJOZRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935886 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935886 SCANS=2105 53.038399 48711.03125 55.0541 85835.828125 60.044201 48228.140625 67.041496 74773.992188 67.0541 97555.289062 68.049301 171415.0 79.0541 53442.789062 80.049301 739179.1875 81.057098 64584.488281 82.041199 97666.507812 82.065002 153634.375 83.049004 192676.8125 92.0494 69362.9375 93.057198 510568.78125 94.065002 1234194.0 96.044296 86866.210938 98.059998 52111.058594 102.054901 129982.992188 106.065102 174872.859375 108.080704 130131.578125 110.059998 120532.15625 111.067902 971415.0625 124.075699 171671.5625 136.075806 156407.390625 137.083694 51013.589844 138.091507 118213.75 172.097107 493146.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935887 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rinderine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-ONKJOZRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935887 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935887 SCANS=2106 43.0177 48715.851562 53.038399 83188.867188 55.054001 89651.390625 60.044201 55191.289062 65.038399 74987.351562 66.046204 64069.328125 67.041496 112574.796875 67.054001 133250.640625 68.049301 181508.515625 79.0541 62745.621094 80.049301 1254531.75 81.057098 72151.890625 82.0411 53199.550781 82.064903 145951.3125 83.048897 125014.601562 92.049301 133614.734375 93.057198 449259.53125 94.065002 1004377.5 96.044296 103483.828125 102.054802 75841.617188 106.065002 183242.3125 108.080704 96902.359375 110.059998 129709.9375 111.067802 541495.125 124.075699 84731.367188 136.075806 86116.726562 138.0914 41533.488281 172.097 84186.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013935888 PEPMASS=316.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rinderine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12 INCHI=InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+,16?/m1/s1 INCHIAUX=DNAWGBOKUFFVMB-ONKJOZRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935888 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935888 SCANS=2107 53.038502 78188.210938 55.054199 58104.769531 65.038498 70992.976562 66.046402 41463.109375 67.041603 77014.15625 67.054199 85225.34375 68.0494 118463.46875 79.054199 48139.371094 80.0494 826580.9375 81.057297 45003.96875 82.041298 97921.273438 82.065102 124798.5625 83.049103 144493.09375 92.0495 101004.96875 93.057297 396198.4375 94.065102 780550.9375 96.044403 86358.953125 98.060097 54177.359375 102.055 80010.53125 106.065201 127898.148438 108.080803 106636.789062 110.060097 94378.039062 111.068001 546101.5 112.075798 67865.1875 124.075798 102818.289062 136.075897 176543.84375 137.083694 65065.371094 138.091507 352256.09375 154.086594 87944.53125 155.094299 253534.421875 172.097107 1804017.5 316.1763 190433.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935889 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@H]3N(C[C@H]2O)CC[C@H]3OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1 INCHIAUX=YEXVXKIMPBHRQR-VFQWDWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935889 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935889 SCANS=2108 40.8792 1083.890015 41.432301 1114.040039 42.5476 1401.339966 42.554001 987.97998 43.158298 1456.849976 47.261299 1301.180054 48.132401 1315.469971 48.306801 1542.52002 48.770302 1006.900024 50.087799 1085.089966 52.916901 4539.490234 52.918301 27793.119141 52.919701 13530.330078 55.0238 947.880005 55.853001 1285.780029 57.209 1406.48999 57.510399 1096.300049 57.733002 1246.030029 58.0 954.530029 64.964104 1597.280029 68.073097 1112.689941 85.796402 1143.920044 86.266998 1886.819946 96.556297 1438.449951 104.839897 1290.630005 110.633202 1091.75 120.080597 11509.089844 123.966103 1132.439941 138.091095 46099.921875 143.547104 1561.800049 144.637405 1634.599976 153.777405 1548.089966 154.663696 1394.849976 154.677795 2951.350098 156.101501 913.469971 164.521606 968.530029 188.609695 1619.0 196.761703 1549.329956 212.848404 1104.599976 216.477402 1236.219971 238.165894 1073.420044 291.688904 1506.869995 303.378906 1291.420044 312.603699 1094.939941 324.75119 1314.030029 336.181396 3443.76001 354.191589 2205828.75 355.845703 1612.119995 360.60141 1336.969971 END IONS BEGIN IONS TITLE=CCMSLIB00013935890 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@H]3N(C[C@H]2O)CC[C@H]3OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1 INCHIAUX=YEXVXKIMPBHRQR-VFQWDWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935890 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935890 SCANS=2109 94.065102 71822.640625 108.080803 34229.871094 110.096397 41826.269531 120.080803 511096.71875 138.0914 1175678.875 153.091095 82374.90625 156.102005 148303.609375 336.180908 43880.570312 354.191589 726544.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935891 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@H]3N(C[C@H]2O)CC[C@H]3OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1 INCHIAUX=YEXVXKIMPBHRQR-VFQWDWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935891 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935891 SCANS=2110 43.017799 71893.21875 44.0494 15506.19043 52.918701 16511.300781 53.038502 9962.790039 55.0541 23829.830078 59.049099 11916.919922 67.0541 45101.839844 68.0494 19812.330078 79.0541 30689.900391 80.0494 36350.890625 81.069801 72322.09375 82.065002 43270.46875 83.049004 35928.921875 91.054199 25588.25 92.0494 9580.019531 93.069801 42929.160156 94.065102 405460.34375 95.049103 12099.650391 96.080704 104025.21875 101.0597 33131.75 103.054199 40993.949219 107.085602 130522.179688 108.080803 182571.234375 109.064796 20985.580078 109.0886 32109.650391 109.101196 39998.679688 110.059998 56489.851562 110.096497 144270.984375 112.075699 14716.139648 118.065201 74481.09375 119.073097 82716.53125 120.080803 1869565.0 121.0886 24585.669922 125.059799 18748.970703 125.096199 130585.273438 128.107101 13596.69043 135.080505 82935.882812 136.075897 69586.3125 137.096207 16290.679688 138.091507 2114535.5 153.091202 180326.0625 156.102097 220213.515625 174.112701 10934.099609 181.086105 10229.919922 238.144302 33777.898438 290.175995 12733.169922 308.186707 10677.519531 326.197296 27678.25 336.181396 15762.509766 354.1922 92951.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013935892 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@H]3N(C[C@H]2O)CC[C@H]3OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1 INCHIAUX=YEXVXKIMPBHRQR-VFQWDWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935892 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935892 SCANS=2111 43.0177 152946.546875 55.0541 56653.71875 67.0541 111356.929688 68.0494 49945.671875 79.054199 85440.726562 80.0494 146779.421875 81.069801 135111.109375 82.065102 87663.523438 83.049103 43750.988281 91.054199 99185.46875 92.0495 41250.910156 93.069901 88998.1875 94.065102 534061.625 95.049103 43348.359375 96.080803 222861.90625 103.054199 80741.742188 107.085602 170329.59375 108.080803 299585.375 109.088699 62599.03125 110.060097 158311.21875 110.096497 141049.90625 118.065201 154669.125 119.073097 179814.09375 120.080902 1860440.5 121.088699 35650.101562 125.096199 100488.507812 135.080597 51168.039062 136.075897 93778.84375 138.091507 1119208.0 153.091293 49479.789062 156.102203 102285.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935893 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@H]3N(C[C@H]2O)CC[C@H]3OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1 INCHIAUX=YEXVXKIMPBHRQR-VFQWDWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935893 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935893 SCANS=2112 43.0177 186981.1875 44.049301 33147.929688 53.038399 61649.699219 55.054001 82985.570312 65.038399 67870.28125 67.054001 151596.0625 68.049301 75810.398438 77.038399 50729.570312 79.0541 131528.578125 80.049301 281811.46875 81.069702 128042.171875 82.064903 109065.039062 83.049004 38210.578125 91.0541 198637.875 92.049301 77059.09375 93.057198 53793.28125 93.069702 95020.53125 94.065002 446368.9375 95.049004 95978.867188 95.0728 32513.439453 96.044296 49358.078125 96.080597 229774.5625 103.0541 98573.203125 105.057198 52716.851562 107.085503 101597.976562 108.080704 291166.9375 109.088501 54989.238281 110.059898 198502.96875 110.096298 88894.859375 118.065102 231868.59375 119.072899 173779.84375 120.080704 1243423.625 136.075699 68463.898438 138.0914 465917.1875 156.102005 31405.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013935894 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@H]3N(C[C@H]2O)CC[C@H]3OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1 INCHIAUX=YEXVXKIMPBHRQR-VFQWDWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935894 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935894 SCANS=2113 41.038399 29023.169922 43.0177 169760.046875 44.049301 35659.109375 53.038399 81826.882812 55.054001 91684.4375 65.038399 127273.039062 67.041496 33419.78125 67.054001 150067.984375 68.049301 86752.929688 77.038399 81341.476562 79.0541 140447.015625 80.049301 373250.15625 81.069702 89069.109375 82.064903 102160.671875 91.0541 259108.09375 92.049301 93611.21875 93.057198 82065.328125 93.069702 73363.3125 94.065002 324261.28125 95.049004 150206.453125 95.0728 31555.179688 96.044296 68125.367188 96.080597 158323.4375 103.0541 87962.070312 105.057198 69565.859375 105.069801 27886.730469 106.065002 39162.878906 107.085403 37729.558594 108.080704 251838.515625 109.088501 36155.300781 110.059898 159837.3125 110.096298 46909.03125 118.065002 267802.0 119.072899 112165.476562 120.080704 706754.6875 136.075699 39252.898438 138.091293 172670.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013935895 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rosmarinine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@H]3N(C[C@H]2O)CC[C@H]3OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1 INCHIAUX=YEXVXKIMPBHRQR-VFQWDWSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935895 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935895 SCANS=2114 53.038502 46563.070312 55.0541 42896.859375 65.038498 80483.75 67.0541 91618.148438 68.0494 54175.320312 77.038498 61225.828125 79.0541 82534.859375 80.0494 225312.3125 81.069801 75425.53125 82.065002 69049.882812 91.054199 152023.4375 92.0494 48450.148438 93.057297 52846.859375 93.069801 58588.898438 94.065102 349891.15625 95.049103 83813.25 96.044296 37835.191406 96.080704 130850.53125 103.054199 63690.519531 105.057297 39010.730469 107.085503 83687.53125 108.080803 223641.125 109.0886 37311.21875 110.059998 118882.90625 110.096397 90970.710938 118.065201 191580.765625 119.072998 108784.523438 120.080803 1242777.875 125.0961 59770.710938 135.080505 37704.089844 136.075806 59915.691406 138.0914 1045473.125 153.091202 79776.296875 156.102097 111547.929688 326.196808 55769.25 336.181305 48144.359375 354.191895 330820.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013935896 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=KWEQCWXCFQWUQU-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935896 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935896 SCANS=2115 45.835602 937.869995 47.3634 927.659973 49.958599 952.539978 52.917599 14971.230469 52.919201 22505.310547 52.920101 1948.530029 55.7243 1054.050049 57.521301 825.02002 58.119999 984.210022 61.429298 1033.880005 64.1884 1092.530029 76.765503 850.22998 84.715599 867.23999 89.729698 809.929993 94.578903 1149.920044 105.914398 1006.780029 120.072502 1178.109985 120.080399 51013.789062 154.6763 1897.050049 172.918396 812.140015 180.9254 857.26001 192.7771 1340.47998 197.005203 1081.050049 211.833801 1276.949951 255.435196 817.210022 286.975494 1114.640015 343.240112 1173.22998 344.697998 1261.619995 357.931885 1276.48999 370.18631 887844.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935897 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=KWEQCWXCFQWUQU-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935897 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935897 SCANS=2116 52.9174 3471.689941 52.918499 3333.949951 52.9198 3149.629883 93.069298 1739.939941 94.064796 88946.171875 96.080498 3436.300049 103.053902 1270.01001 108.080597 2733.23999 111.080399 1195.400024 120.080498 168605.84375 122.096199 7839.240234 136.075699 1568.26001 138.080307 821.580017 138.091095 157524.453125 139.099304 855.22998 140.106705 25679.710938 141.090805 8285.530273 154.662598 1913.670044 154.6772 2490.879883 156.1017 11975.94043 159.100998 2197.439941 324.180908 7024.129883 340.176788 1233.880005 342.191711 7467.330078 370.186401 471608.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935898 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=KWEQCWXCFQWUQU-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935898 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935898 SCANS=2117 80.0494 19099.759766 82.065102 19606.070312 91.054298 14494.730469 93.069901 29164.890625 94.065102 1164969.625 96.080803 77496.570312 103.054199 17426.369141 108.080803 39355.261719 110.096497 14055.540039 111.080498 26438.630859 120.080803 582143.1875 122.096497 67276.617188 138.091507 763880.0 139.099304 32188.119141 140.107101 182791.3125 141.091202 57914.820312 156.102097 218964.078125 166.086502 14264.599609 324.181396 14136.419922 342.192291 15570.049805 370.18689 119978.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013935899 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=KWEQCWXCFQWUQU-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935899 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935899 SCANS=2118 67.054001 54801.570312 68.049301 25836.699219 79.0541 39325.011719 80.049301 66436.632812 82.064903 72268.570312 91.0541 57523.550781 93.069801 64867.730469 94.065002 1807207.625 95.049004 30206.869141 95.0728 59894.769531 96.044296 37666.839844 96.080704 205996.703125 103.0541 39157.199219 108.080704 83363.0 110.096397 32361.400391 111.080399 57069.949219 112.0756 38914.328125 118.065102 33635.871094 120.080803 615093.0 121.0886 25487.070312 122.096397 76987.398438 138.091507 363531.25 139.099304 64346.851562 140.107101 168355.703125 141.091095 38866.449219 156.102097 417133.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935900 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=KWEQCWXCFQWUQU-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935900 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935900 SCANS=2119 53.038502 23284.539062 55.0541 33119.0 65.038399 30074.080078 67.041496 48883.320312 67.0541 118349.171875 68.049301 46032.910156 77.038498 33639.988281 79.0541 65555.273438 80.049301 124576.210938 81.057198 33254.648438 81.069702 27172.550781 82.065002 121850.710938 85.052101 23569.789062 86.059898 36850.988281 91.054199 109617.53125 93.057198 50761.5 93.069801 67850.851562 94.065102 1410682.625 95.049103 70897.117188 95.072899 99901.960938 96.044296 82804.257812 96.080704 215696.84375 103.054199 43617.601562 108.080803 108362.492188 110.060097 28287.490234 110.096497 32096.560547 111.080498 42749.949219 112.075699 80329.398438 118.065201 48100.078125 120.080803 397866.03125 122.096497 48975.230469 138.091507 126775.179688 139.099396 41636.820312 140.107193 84146.046875 156.102203 281889.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013935901 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=KWEQCWXCFQWUQU-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935901 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935901 SCANS=2120 43.0177 25726.949219 53.038502 42980.21875 55.0541 44439.171875 65.038399 57734.828125 67.041496 86533.40625 67.0541 161956.65625 68.049301 68646.039062 77.038498 56663.890625 78.033699 24249.769531 79.0541 75853.367188 80.049301 193138.3125 81.057198 47984.929688 81.069702 27608.589844 82.065002 145949.296875 84.044296 27681.720703 85.052101 32218.509766 86.059898 43891.328125 91.0541 136035.296875 92.0494 24910.599609 93.057198 86637.679688 93.069801 49474.449219 94.065102 992098.8125 95.049103 116356.789062 95.0728 88177.65625 96.044296 109174.679688 96.080704 155862.390625 103.054199 37482.71875 105.057297 24078.050781 106.065102 23883.320312 108.080704 103846.117188 110.059998 34645.160156 110.096397 21697.509766 111.080399 19620.509766 112.075699 73809.710938 118.065201 47875.039062 120.080803 229849.546875 122.096397 23778.470703 138.091507 50454.570312 140.107101 35563.820312 156.102097 114271.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013935902 PEPMASS=370.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sceleratine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-/m1/s1 INCHIAUX=KWEQCWXCFQWUQU-FQPKLTCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935902 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935902 SCANS=2121 65.038498 62642.421875 67.041603 72415.71875 67.054199 134372.375 68.0494 68962.328125 77.038498 72310.851562 79.054199 73690.5 80.0494 200357.09375 82.065102 134218.375 91.054199 132119.203125 93.057297 90358.25 93.069801 64247.558594 94.065102 1669283.375 95.049103 97406.9375 95.072899 73111.09375 96.044403 86769.148438 96.080803 192076.90625 108.080803 111579.632812 112.075699 60110.460938 118.065201 52650.730469 120.080803 585630.25 122.096497 71575.367188 138.091507 543406.8125 140.107193 172041.1875 156.102097 368868.125 324.180389 52536.121094 342.192108 77063.492188 370.186493 916848.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935903 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=FEMZDTCUQKSHTJ-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935903 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935903 SCANS=2122 52.9179 20686.25 52.919601 14652.150391 154.662292 2054.76001 154.678207 2244.810059 386.181396 590252.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935904 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=FEMZDTCUQKSHTJ-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935904 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935904 SCANS=2123 52.918201 8328.780273 93.056999 4855.089844 94.064796 37623.699219 95.072601 28924.509766 106.064903 6245.830078 118.064796 102816.203125 119.072601 107976.921875 120.080498 56312.460938 121.088303 48682.628906 122.096199 17773.189453 123.103798 5742.089844 136.075394 13147.509766 138.091095 32826.78125 139.098694 5506.910156 140.106796 37640.46875 154.086105 8536.280273 156.101501 5476.02002 226.107605 14420.219727 236.128204 18836.820312 340.174591 5513.890137 386.181396 325683.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013935905 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=FEMZDTCUQKSHTJ-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935905 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935905 SCANS=2124 93.057297 109085.203125 94.065102 370350.4375 95.072899 199707.140625 106.065102 71138.351562 108.080803 41080.570312 118.065201 412822.1875 119.072998 495429.875 120.080803 376016.65625 121.0886 139564.65625 122.096497 221537.734375 136.075897 117693.703125 137.083694 30746.490234 138.091507 221604.03125 140.107101 266129.625 141.091095 31725.740234 154.086502 53664.191406 156.102203 36536.929688 172.097198 63028.191406 226.107895 36044.289062 236.128693 43027.769531 386.182312 60743.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013935906 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=FEMZDTCUQKSHTJ-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935906 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935906 SCANS=2125 80.049301 66718.28125 91.0541 36353.078125 93.057198 279894.96875 94.065002 640741.75 95.0728 205763.875 106.065002 105696.851562 108.080704 84527.359375 111.067802 39369.238281 111.080399 50060.679688 118.065102 430585.5 119.072899 397641.1875 120.080704 449260.96875 121.088501 51403.289062 122.096397 260443.34375 136.075699 187048.4375 138.0914 248573.859375 140.106995 206533.375 154.086395 39570.550781 172.097107 122378.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013935907 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=FEMZDTCUQKSHTJ-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935907 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935907 SCANS=2126 55.0541 37270.519531 67.041496 33987.53125 67.054001 33451.570312 79.0541 35987.691406 80.049301 140576.0625 83.049004 37260.648438 91.0541 67486.226562 92.0494 44858.28125 93.057198 343810.8125 94.065002 783970.9375 95.0728 119225.703125 96.080704 40001.878906 106.065102 106131.03125 108.080704 97120.523438 111.067802 84602.710938 111.080399 45003.960938 117.057198 37644.699219 118.065102 400505.65625 119.072899 200073.4375 120.080803 372604.21875 122.096397 124045.90625 136.075806 164450.953125 138.0914 127487.5 140.107101 70861.960938 172.097 72142.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013935908 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sceleratine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=FEMZDTCUQKSHTJ-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935908 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935908 SCANS=2127 43.0177 30092.679688 53.038399 52372.570312 55.054001 44510.671875 65.0383 39211.109375 66.046204 37239.171875 67.041397 56387.410156 67.054001 47234.511719 68.049202 32177.099609 79.054001 44276.199219 80.049202 239981.625 81.057098 25745.509766 82.064903 35032.351562 83.048897 28404.199219 91.054001 101604.609375 92.049301 86057.757812 93.057098 305710.71875 94.064903 711596.4375 95.048897 40878.539062 95.072701 64152.339844 96.044197 40872.109375 96.080597 38004.929688 106.065002 99022.492188 107.0728 31372.410156 108.080597 81772.21875 110.059898 40959.378906 111.067703 81912.296875 117.057098 61886.988281 118.065002 346523.6875 119.0728 80220.796875 120.080704 285194.9375 122.096298 43057.011719 136.075607 109329.296875 138.091202 49169.441406 END IONS BEGIN IONS TITLE=CCMSLIB00013935909 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sceleratine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)[C@H]1C)[C@@H]23 INCHI=InChI=1S/C18H27NO8/c1-10-11(2)18(24,9-20)16(22)27-13-5-7-19(25)6-4-12(14(13)19)8-26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18-,19?/m1/s1 INCHIAUX=FEMZDTCUQKSHTJ-BXBPNKMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935909 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935909 SCANS=2128 80.049301 220499.5 91.054001 89973.609375 92.049301 79848.890625 93.057098 290154.40625 94.064903 710379.4375 95.072701 161064.203125 106.065002 113209.40625 108.080597 88862.851562 111.067703 57815.851562 117.057098 59406.378906 118.065002 517409.84375 119.0728 365559.21875 120.080597 447987.03125 121.088402 74858.53125 122.096298 179964.546875 136.075607 176897.703125 138.091202 212032.109375 140.106903 184739.328125 172.096802 102736.210938 236.128204 56127.5 340.175903 59897.800781 386.181305 655697.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935910 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 INCHIAUX=HKODIGSRFALUTA-JTLQZVBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935910 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935910 SCANS=2129 40.909599 531.900024 42.394501 563.400024 42.396599 732.679993 42.763599 537.700012 43.0989 689.549988 43.2043 657.590027 43.893799 1396.540039 45.989399 937.780029 46.4072 656.169983 46.486301 858.080017 47.1022 789.52002 51.928398 645.969971 52.917099 8932.69043 52.9189 23936.320312 52.920502 2678.72998 53.7351 667.340027 56.212799 844.619995 56.494999 594.169983 57.164398 694.390015 59.580399 741.48999 60.405102 769.200012 61.986801 680.940002 64.328201 612.849976 70.654999 927.23999 71.6502 707.52002 80.921799 1224.530029 85.317398 1099.219971 90.098999 633.98999 92.056999 1301.569946 93.652901 610.25 94.0653 2171.050049 94.327599 1230.97998 95.123299 812.179993 97.429398 726.76001 105.797501 1410.060059 115.9673 1082.75 117.073997 991.650024 120.072502 724.909973 120.080597 57028.289062 121.145599 1163.180054 125.846703 690.52002 126.632202 1181.800049 132.839005 834.640015 138.091293 15712.040039 143.181595 1068.280029 147.447205 638.080017 154.663605 797.440002 154.677704 3009.100098 185.608704 661.039978 186.751999 609.289978 188.804794 1212.189941 215.473495 1173.219971 225.602203 724.820007 231.513199 659.530029 247.430603 685.539978 252.691605 851.73999 260.697388 621.119995 295.950989 1120.790039 301.65271 1195.400024 304.01709 957.880005 336.180908 2597178.75 341.386902 1296.219971 END IONS BEGIN IONS TITLE=CCMSLIB00013935911 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 INCHIAUX=HKODIGSRFALUTA-JTLQZVBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935911 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935911 SCANS=2130 43.017799 7398.77002 43.255798 280.070007 48.121399 271.559998 52.917301 2137.27002 52.919102 3486.719971 52.920399 635.109985 53.0387 317.579987 53.5882 315.679993 55.054199 2285.870117 55.892601 319.470001 56.0494 1182.069946 59.049198 835.409973 60.661499 619.409973 67.0541 8673.94043 68.0494 4917.850098 72.019798 318.790009 79.0541 6451.629883 80.049301 13183.610352 81.069702 10762.75 82.065002 6678.899902 83.049004 3319.040039 86.8367 278.640015 91.0541 13892.070312 92.0495 3551.73999 93.069801 36425.78125 94.065002 192572.4375 94.6875 320.829987 94.724701 325.799988 95.049004 4314.649902 95.072899 348.089996 95.085403 2699.560059 96.044601 612.75 96.080597 31162.380859 99.044098 312.700012 101.0597 4024.449951 103.0541 17382.980469 105.07 4817.919922 106.065201 1564.119995 107.072998 1689.569946 107.085503 15883.759766 108.080704 14885.099609 109.064796 5653.77002 109.101097 6315.029785 110.059998 6167.310059 110.096397 13792.450195 111.080597 1572.969971 118.065102 14449.530273 119.073097 576.320007 120.080704 557873.75 121.064796 3748.639893 121.088699 4932.290039 121.100601 1031.310059 122.088699 347.950012 122.096397 59026.449219 125.059601 2012.920044 125.087097 298.880005 125.0961 19048.300781 135.080399 13697.879883 136.075806 4341.899902 137.095993 4066.709961 138.091293 349666.59375 140.106995 10443.219727 145.527695 298.299988 153.076294 686.650024 153.091095 40330.328125 154.663895 881.02002 154.6772 976.630005 156.102203 1521.939941 159.275696 328.940002 175.430893 339.859985 181.0858 1751.780029 197.505203 302.0 220.133301 6808.620117 238.144394 3716.669922 248.165802 279.029999 274.181702 1002.609985 290.175293 7309.709961 292.191406 5233.169922 308.186188 58016.308594 318.169403 764.429993 336.181 898530.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013935912 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 INCHIAUX=HKODIGSRFALUTA-JTLQZVBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935912 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935912 SCANS=2131 43.017799 68980.828125 52.917801 16448.439453 55.054199 19101.919922 67.054199 88723.617188 68.0495 51537.738281 77.038597 22774.130859 79.054199 60801.03125 80.0495 100103.726562 81.069901 91050.460938 82.065201 59910.980469 83.049202 17359.789062 91.054298 115157.703125 92.049599 16558.070312 93.07 181112.390625 94.065201 687470.8125 95.049202 43440.78125 95.085602 16688.699219 96.080803 205173.125 103.054298 94232.992188 105.07 34587.871094 107.072998 19657.519531 107.085701 101384.453125 108.080902 110292.8125 109.064903 26715.619141 109.101303 27226.230469 110.060204 32784.390625 110.096603 80112.90625 118.0653 79940.289062 120.080902 1094475.125 121.088799 29170.5 122.096603 152530.5625 125.096298 101402.351562 135.080704 46124.691406 138.091599 730797.4375 140.107193 27286.359375 153.091293 122359.273438 156.102295 16710.460938 220.133606 24490.019531 308.186401 86229.21875 336.181305 139054.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013935913 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 INCHIAUX=HKODIGSRFALUTA-JTLQZVBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935913 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935913 SCANS=2132 41.038601 13852.740234 42.033798 16092.179688 43.017799 140627.0625 52.917999 15774.299805 53.038601 37564.429688 55.054199 47886.511719 56.0495 15382.25 59.049099 20242.960938 65.038597 34638.460938 67.041603 21329.619141 67.054199 224229.90625 68.0495 104412.398438 77.038597 63896.851562 79.054199 136441.5625 80.0495 196938.75 81.057297 45544.039062 81.069901 145832.5 82.065102 113997.078125 83.049202 23135.189453 84.044403 15667.179688 91.054298 243476.984375 92.049599 29984.720703 93.057404 33163.011719 93.07 187926.734375 94.065201 743479.375 95.049202 117497.367188 95.072998 21488.130859 95.085602 19554.640625 96.044502 30627.080078 96.080902 260624.453125 103.054398 125016.851562 105.057503 25452.919922 105.07 50048.710938 106.0653 30930.539062 107.072998 33282.621094 107.085701 122456.640625 108.080902 148865.65625 109.065002 29215.099609 109.101402 19705.720703 110.060204 43523.558594 110.096603 82762.960938 118.065399 106729.851562 119.073196 20466.570312 120.081001 644445.875 121.088898 21055.349609 122.096703 83391.023438 125.096397 69895.90625 135.080795 26273.150391 138.091705 327058.09375 140.107407 14888.700195 153.091507 40284.03125 156.102402 26823.550781 220.134003 16027.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013935914 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 INCHIAUX=HKODIGSRFALUTA-JTLQZVBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935914 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935914 SCANS=2133 41.038502 24516.669922 42.033699 21207.589844 43.0177 149381.203125 51.0229 13539.129883 52.917999 18223.210938 53.038502 64435.78125 55.0541 65177.0 56.0494 17080.019531 59.049 15969.480469 65.038498 78650.84375 67.041603 46922.828125 67.0541 280431.03125 68.0494 125971.273438 69.069801 13824.730469 77.038498 101860.101562 79.054199 171598.171875 80.0494 253201.296875 81.057198 62089.941406 81.069801 123228.851562 82.065002 121283.90625 83.049103 19396.0 84.044296 16018.099609 91.054199 314806.625 92.0495 36269.390625 93.057297 67596.640625 93.069901 113519.132812 94.065102 567773.6875 95.049103 186924.84375 95.072899 19752.630859 96.044403 49049.738281 96.080803 161134.875 103.054199 100521.367188 105.0448 18104.800781 105.057297 35090.46875 105.069901 47693.261719 106.065201 47327.269531 107.072998 31990.150391 107.085602 64816.238281 108.080803 113277.617188 109.064903 22153.349609 110.060097 42881.628906 110.096497 39634.289062 118.065201 100191.710938 119.073097 18460.160156 120.080902 314761.96875 122.096497 38251.78125 125.096199 18360.339844 138.091507 74184.9375 156.102203 14023.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013935915 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 INCHIAUX=HKODIGSRFALUTA-JTLQZVBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935915 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935915 SCANS=2134 41.038502 32297.449219 42.033699 20611.089844 43.0177 135593.734375 51.0228 28438.300781 52.917599 10227.990234 52.9188 11919.120117 53.038502 87741.617188 54.033699 11419.209961 55.0177 9741.110352 55.0541 66149.851562 56.0494 15250.150391 59.049 10080.660156 65.038498 122632.882812 67.041496 71271.476562 67.0541 244508.03125 68.0494 120852.851562 69.069801 10370.879883 77.038498 122472.15625 78.033798 15969.80957 79.0541 158505.296875 80.0494 267735.8125 81.057198 57096.671875 81.069801 76587.5625 82.065002 97184.289062 83.049103 11809.709961 84.044296 13767.959961 91.054199 306106.625 92.0494 34856.0 93.057297 89775.84375 93.069801 54759.53125 94.065102 372444.96875 95.049103 219886.0 95.072899 12390.709961 96.044403 58603.859375 96.080704 70692.71875 103.054199 66248.859375 104.0495 12091.959961 105.044701 22863.669922 105.057297 34427.398438 105.069901 33805.011719 106.065102 56492.320312 107.072899 21336.919922 107.085602 24157.5 108.080803 79135.421875 109.064796 13718.019531 110.060097 35228.808594 110.096497 13241.849609 117.057404 15576.490234 118.065201 80080.71875 119.073097 14568.599609 120.080803 147834.765625 122.096497 13096.19043 138.091507 13669.19043 END IONS BEGIN IONS TITLE=CCMSLIB00013935916 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Senecionine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 INCHIAUX=HKODIGSRFALUTA-JTLQZVBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935916 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935916 SCANS=2135 51.0229 23909.320312 53.038502 49630.410156 55.0541 35932.46875 65.038498 81506.78125 67.041603 46233.398438 67.0541 157327.265625 68.0494 86996.59375 77.038498 92224.820312 79.0541 111798.0 80.0494 199517.484375 81.057198 35168.578125 81.069801 79283.492188 82.065002 78375.140625 91.054199 218716.609375 92.0494 28113.630859 93.057297 57629.078125 93.069801 108271.796875 94.065102 493822.34375 95.049103 138069.65625 96.044296 34100.761719 96.080704 134914.6875 103.054199 78491.203125 105.044701 15079.209961 105.057297 23714.929688 105.069901 33676.179688 106.065102 39819.320312 107.072899 22502.259766 107.085503 61596.511719 108.080704 94473.601562 109.064796 18868.689453 110.059998 32283.160156 110.096397 43659.460938 118.065201 85027.28125 119.072998 14785.25 120.080803 521293.34375 122.096497 67454.390625 125.0961 43369.460938 135.080505 20616.230469 138.0914 312894.3125 147.672897 15626.370117 153.091003 55595.851562 220.133499 18416.669922 308.18631 136042.625 336.181091 324633.125 END IONS BEGIN IONS TITLE=CCMSLIB00013935917 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=PLGBHVNNYDZWGZ-GPUZEBNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935917 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935917 SCANS=2136 52.916901 8486.05957 52.9188 31580.570312 52.920101 3048.590088 118.065102 20298.199219 119.072601 7862.919922 120.080399 5094.899902 121.088303 6050.740234 136.075195 3432.969971 220.132095 2752.23999 352.175812 2910871.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935918 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=PLGBHVNNYDZWGZ-GPUZEBNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935918 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935918 SCANS=2137 81.069801 61652.609375 93.057297 48243.929688 94.065102 92560.929688 95.072899 194593.28125 106.065201 66133.171875 108.080803 39935.378906 109.064903 24748.099609 112.075699 31529.800781 118.065201 574290.875 119.073097 371973.6875 120.080803 304887.96875 121.088699 299899.75 122.096497 46504.191406 136.075897 244517.703125 137.083694 60052.058594 138.091507 161419.53125 153.091202 48651.25 154.086502 111353.390625 220.133499 168834.9375 246.149307 48169.210938 248.164993 37366.398438 352.175995 900811.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013935919 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=PLGBHVNNYDZWGZ-GPUZEBNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935919 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935919 SCANS=2138 43.017799 68845.3125 79.054199 66165.0 80.0495 97220.96875 81.069901 229720.359375 91.054298 66662.570312 93.057297 339901.15625 94.065201 610585.3125 95.072998 475730.34375 98.060097 43704.351562 106.065201 242578.78125 107.085602 76177.023438 108.080902 177966.265625 109.064903 67663.320312 109.088699 45873.339844 112.075798 102049.921875 118.0653 1031757.3125 119.073097 761280.0 120.080902 887868.125 121.088699 302470.75 122.096497 204816.328125 125.096199 81394.5 136.075897 765529.3125 137.083801 105125.820312 138.091507 436417.9375 139.075607 52973.300781 152.1073 58751.640625 153.091293 95818.390625 154.086594 157686.875 178.123001 59465.328125 220.133698 170758.15625 352.176392 89849.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013935920 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=PLGBHVNNYDZWGZ-GPUZEBNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935920 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935920 SCANS=2139 43.0177 122169.890625 53.038399 89198.382812 55.0541 44551.710938 67.054001 69074.671875 79.054001 119026.460938 80.049301 208967.453125 81.069702 216714.84375 91.0541 124395.8125 93.057198 611654.1875 94.065002 1396102.75 95.0728 296118.28125 98.059898 45477.300781 106.065002 272676.625 107.085503 98574.101562 108.080704 290636.8125 112.0756 61083.628906 117.057297 54799.339844 118.065102 912236.3125 119.072899 505011.6875 120.080704 1030436.375 121.088501 68739.5 122.096298 171235.46875 125.0961 53135.109375 136.075699 841003.8125 138.091293 228790.703125 139.075394 93992.367188 154.086395 51092.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013935921 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=PLGBHVNNYDZWGZ-GPUZEBNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935921 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935921 SCANS=2140 43.0177 132268.921875 53.038399 132000.59375 55.0541 56096.929688 65.038399 59142.609375 66.046204 53466.378906 67.041496 78160.65625 67.0541 106371.359375 79.0541 155718.5625 80.049301 392537.28125 81.069702 167473.203125 91.0541 201176.453125 92.0494 104768.546875 93.057198 633725.125 94.065002 1799252.375 95.049004 60700.988281 95.0728 133731.65625 96.044296 54044.109375 96.080597 55025.699219 106.065102 236243.453125 107.085503 60709.339844 108.080704 289384.78125 110.059998 60895.359375 117.057297 115853.492188 118.065102 798898.5 119.072899 233706.546875 120.080704 881482.25 122.096397 67472.640625 136.075806 573492.0625 138.0914 67997.640625 139.075394 46612.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013935922 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecionine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=PLGBHVNNYDZWGZ-GPUZEBNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935922 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935922 SCANS=2141 43.017799 128211.90625 53.038502 157771.4375 55.0541 52662.648438 65.038498 121247.03125 66.046303 85606.148438 67.041603 118507.0 67.0541 137981.90625 68.0494 36605.230469 77.038498 44387.378906 79.054199 160114.390625 80.0494 566411.625 81.069801 104884.03125 91.054199 265811.28125 92.0495 191415.796875 93.057297 514685.75 94.065102 1597466.875 95.049103 87512.648438 95.072899 54154.371094 96.044403 98621.148438 96.080803 50254.550781 106.065201 192436.703125 108.080803 220792.0625 110.060097 99890.601562 117.057404 170447.265625 118.065201 616008.9375 119.073097 90846.273438 120.080902 611638.1875 136.075897 296499.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935923 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Senecionine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(C[C@H]1C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=PLGBHVNNYDZWGZ-GPUZEBNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935923 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935923 SCANS=2142 53.038502 93443.921875 65.038498 92182.429688 67.041603 67182.203125 67.0541 89171.71875 79.054199 108063.6875 80.0494 357652.96875 81.069801 141633.375 91.054199 181578.640625 92.0495 126785.28125 93.057297 436672.9375 94.065102 1064949.125 95.049103 61299.269531 95.072899 218189.34375 96.044403 61635.011719 106.065201 209392.828125 108.080803 190958.578125 110.060097 66036.21875 117.057404 121395.382812 118.065201 776655.875 119.072998 379009.0 120.080803 723982.25 121.088699 124922.257812 122.096497 99831.242188 136.075806 552682.75 138.091507 200380.015625 154.086502 76066.28125 220.133606 123136.398438 352.176208 340602.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013935924 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Seneciphylline N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-TUSLHEEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935924 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935924 SCANS=2143 52.917599 27944.910156 52.9198 22717.019531 95.0728 3757.98999 118.065002 16126.650391 119.072701 11611.209961 120.080597 21392.630859 121.088501 3677.139893 350.160187 2915621.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935925 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Seneciphylline N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-TUSLHEEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935925 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935925 SCANS=2144 94.065102 152358.375 95.072899 310445.0 106.065102 90968.3125 107.049103 72696.617188 108.080803 59372.78125 118.065201 547124.75 119.072998 512378.875 120.080803 554017.6875 121.0886 188075.0625 122.072601 64419.320312 122.096397 61029.539062 136.075806 234521.859375 137.083603 55029.070312 138.0914 230208.984375 154.086395 142771.875 350.160309 814253.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935926 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Seneciphylline N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-TUSLHEEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935926 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935926 SCANS=2145 43.0177 80396.15625 79.0541 85856.570312 80.049301 118528.96875 81.069702 73083.507812 91.054199 102119.101562 93.057198 295594.03125 94.065002 806788.75 95.072899 600399.375 98.059998 58098.601562 105.069901 72154.453125 106.065102 300024.65625 107.049103 171110.15625 108.080704 187650.875 109.064796 138983.546875 109.0886 47727.609375 112.075699 119870.390625 118.065201 945173.25 119.072998 934014.5 120.080803 1242481.125 121.0886 174726.125 122.072701 68907.367188 122.096497 134934.015625 123.080498 99459.523438 136.075897 611590.25 137.083694 77454.023438 138.091507 444604.59375 151.075607 84376.976562 154.086502 159936.6875 350.161407 72708.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013935927 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Seneciphylline N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-TUSLHEEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935927 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935927 SCANS=2146 43.0177 142971.234375 67.0541 74413.367188 79.0541 151307.9375 80.049301 241015.359375 81.069801 93799.0 91.054199 173323.875 93.057198 528068.5 94.065002 1544546.75 95.049004 65338.859375 95.0728 330824.0625 95.085297 55242.640625 105.069901 102217.84375 106.065102 321707.125 107.049103 114724.453125 108.080704 248578.90625 109.064796 157012.34375 112.075699 58279.921875 117.057297 63568.820312 118.065201 919132.0 119.072998 583640.3125 120.080803 1245270.5 122.096397 78727.273438 123.080498 63214.910156 136.075806 572451.9375 138.0914 178766.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013935928 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Seneciphylline N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-TUSLHEEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935928 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935928 SCANS=2147 43.0177 161428.28125 53.038399 67922.023438 65.038399 74891.90625 66.046204 49692.371094 67.041496 81398.070312 67.054001 117152.507812 68.049301 40877.640625 77.038399 51326.390625 79.054001 189122.65625 80.049301 425293.8125 81.057098 41020.671875 81.069702 85121.40625 82.064903 39418.398438 91.0541 257181.265625 92.049301 111532.617188 93.057198 563677.75 93.069504 42238.140625 94.065002 1728084.25 95.049004 104320.617188 95.0728 132001.328125 95.085297 43854.230469 96.044197 60563.71875 96.080597 40654.960938 105.069801 85826.648438 106.065002 286908.75 107.049004 61618.011719 108.080597 230627.234375 109.064697 101454.992188 110.059898 72895.640625 117.057198 126512.34375 118.065102 866548.4375 119.072899 261160.6875 120.080704 984721.25 136.075699 381730.3125 138.091293 42708.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935929 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Seneciphylline N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-TUSLHEEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935929 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935929 SCANS=2148 43.017799 150101.53125 53.038502 99661.460938 65.038498 138704.28125 66.046303 87365.429688 67.041603 119449.632812 67.0541 154679.140625 77.038498 79293.0625 79.054199 196993.84375 80.0494 580325.375 81.069801 60865.539062 91.054199 331240.125 92.0495 193920.40625 93.057297 471570.96875 94.065102 1441514.875 95.049103 153912.875 96.044403 108438.023438 105.07 59508.550781 106.065201 223557.953125 108.080803 176784.46875 109.064903 48651.371094 110.060097 121230.492188 117.057404 194409.71875 118.0653 715083.625 119.073097 103425.257812 120.080902 667409.25 136.075897 200976.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013935930 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Seneciphylline N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)\C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-TUSLHEEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935930 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935930 SCANS=2149 53.038399 63312.96875 65.038399 109234.226562 66.046204 47998.519531 67.041397 69079.742188 67.054001 92246.890625 77.038399 67859.039062 79.054001 136202.40625 80.049202 365306.84375 81.069603 55384.761719 91.054001 225607.796875 92.049301 128656.492188 93.057098 389088.375 94.064903 1064933.5 95.048897 102529.632812 95.072701 263090.15625 96.044197 67411.828125 105.069702 60573.679688 106.065002 248615.8125 107.049004 87576.710938 108.080597 171034.125 109.064598 90627.25 110.059898 81068.960938 112.0755 46501.898438 117.057198 133691.984375 118.065002 799440.9375 119.0728 457343.40625 120.080597 905734.8125 121.088402 68167.28125 122.096199 62839.300781 123.080299 46206.210938 136.075607 403832.09375 138.091202 197575.96875 151.075302 45620.820312 154.086304 75208.570312 322.165802 47036.109375 350.160614 262066.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013935931 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C(=C)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1 INCHIAUX=FLUOSFVUPTUYEX-QHOAOGIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935931 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935931 SCANS=2150 42.566601 524.450012 45.304298 1390.469971 47.456699 1469.25 48.579601 766.119995 51.149799 1002.450012 52.9174 9316.75 52.9188 20445.910156 52.919899 6566.799805 55.607601 1337.199951 58.045399 1236.430054 60.400398 645.840027 61.608601 1160.410034 63.437698 1199.51001 67.806503 548.690002 75.044601 884.630005 75.910301 968.75 76.5793 1081.75 78.082703 1148.619995 78.550797 1009.52002 81.271797 1345.369995 81.507896 1013.400024 87.071602 1065.310059 89.994797 1178.77002 101.303902 1330.699951 104.272102 1323.579956 116.344902 764.659973 120.080498 52691.480469 121.051903 1140.219971 124.443398 1217.689941 136.409607 1166.75 138.091599 1720.060059 152.515503 743.380005 154.677002 1167.77002 164.685104 838.22998 181.019104 959.22998 199.481598 628.429993 253.533401 710.51001 255.869507 1286.920044 258.099915 806.900024 275.486206 701.700012 290.898987 1174.660034 334.37619 548.080017 334.6586 952.200012 334.8573 534.190002 336.181091 2614768.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935932 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C(=C)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1 INCHIAUX=FLUOSFVUPTUYEX-QHOAOGIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935932 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935932 SCANS=2151 52.918301 3784.110107 67.054199 5113.080078 68.0494 6139.22998 79.0541 8889.580078 80.0494 11858.519531 81.069801 21611.439453 91.054199 11572.0 93.069801 30361.890625 94.065102 55870.101562 96.080704 23673.929688 103.054199 14702.790039 105.069801 5323.939941 107.085602 9706.110352 108.080803 17713.330078 109.064796 9542.879883 109.101196 5416.939941 110.096497 9510.719727 111.044197 5172.22998 118.065201 12343.580078 120.080803 491347.03125 121.088799 9881.080078 122.096497 67760.71875 125.0961 9782.179688 135.080597 3974.120117 136.075607 4071.850098 138.091507 220949.578125 140.107193 8528.389648 153.091202 25118.119141 220.133698 10633.44043 290.175903 7801.120117 292.191498 5303.109863 308.186615 76575.492188 336.18161 1052477.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935933 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C(=C)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1 INCHIAUX=FLUOSFVUPTUYEX-QHOAOGIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935933 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935933 SCANS=2152 55.054199 26065.710938 67.054199 81957.0 68.0495 68470.007812 77.038597 20237.289062 79.054199 103268.328125 80.0495 99564.53125 81.069901 201425.75 82.065102 41582.078125 83.049202 20056.0 91.054298 107774.148438 93.069901 185405.375 94.065201 306654.78125 95.049202 37021.578125 96.080803 176818.234375 103.054298 92828.40625 105.07 40772.890625 106.0653 21591.529297 107.072998 21713.359375 107.085701 75852.03125 108.080902 148640.03125 109.064903 49340.910156 109.088699 31347.109375 109.101303 35248.289062 110.060204 24622.460938 110.096603 74277.5625 111.044197 51872.789062 118.0653 75363.453125 120.080902 1141540.625 121.088699 55316.019531 122.096603 193479.953125 125.096298 53153.859375 135.080704 23295.630859 136.076004 24129.150391 138.091599 721388.125 140.107193 24413.289062 153.091293 100754.421875 220.133698 41101.21875 308.186493 136792.234375 336.181488 190124.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013935934 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C(=C)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1 INCHIAUX=FLUOSFVUPTUYEX-QHOAOGIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935934 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935934 SCANS=2153 43.0177 43193.46875 53.038502 39222.0 55.0541 63317.089844 65.038498 35191.609375 67.0541 223880.5625 68.049301 142021.390625 77.038399 57976.949219 79.0541 239300.9375 80.049301 205866.15625 81.057198 43184.070312 81.069702 340509.78125 82.065002 97197.65625 83.049004 32888.960938 91.0541 251783.875 92.0494 27449.929688 93.057198 32507.0 93.069801 218010.890625 94.065002 468725.3125 95.049103 110952.039062 95.0728 22402.710938 96.044296 23049.210938 96.080704 238946.625 103.054199 132885.578125 105.057297 23900.179688 105.069901 58069.578125 106.065102 44410.96875 107.072899 37519.300781 107.085503 99765.890625 108.080704 205590.0 109.064796 43135.070312 109.0886 51138.078125 109.101196 31012.439453 110.059998 47182.96875 110.096397 88411.320312 111.044098 85927.882812 118.065201 109974.890625 119.072998 25581.560547 120.080803 719518.875 121.0886 43874.71875 122.096397 94900.53125 125.0961 42880.171875 136.075806 36547.429688 138.0914 405994.9375 153.091202 42543.480469 154.086502 24530.230469 220.133698 28402.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013935935 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C(=C)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1 INCHIAUX=FLUOSFVUPTUYEX-QHOAOGIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935935 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935935 SCANS=2154 41.038601 24674.0 42.033798 21507.730469 43.017799 62995.171875 53.038601 68627.28125 55.054199 88729.960938 56.0495 19647.050781 65.038597 80528.367188 67.041702 40599.109375 67.054199 290698.71875 68.0495 172157.5625 77.038597 96548.117188 79.054199 295115.25 80.0495 270057.15625 81.057404 61595.050781 81.069901 273929.71875 82.065201 115462.890625 83.049202 27941.199219 84.044502 21125.099609 91.054298 329351.375 92.049599 35260.898438 93.057404 66708.703125 93.07 136693.6875 94.065201 434457.4375 95.049202 182581.46875 95.072998 21050.779297 96.044502 37373.390625 96.080902 153755.8125 103.054398 109054.03125 105.044899 18123.480469 105.057503 35320.578125 105.070099 54138.871094 106.0653 66159.679688 107.073097 35928.988281 107.085701 55932.828125 108.080902 150168.046875 109.065002 23583.779297 109.088799 21275.390625 110.060204 61719.800781 110.096603 44794.371094 111.044197 58674.910156 118.065399 106097.828125 119.073196 24616.300781 120.081001 364671.65625 122.096703 37861.390625 136.076096 36858.230469 138.091705 106698.40625 154.0867 18117.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013935936 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C(=C)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1 INCHIAUX=FLUOSFVUPTUYEX-QHOAOGIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935936 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935936 SCANS=2155 41.038502 35874.238281 42.033699 23057.810547 43.0177 71611.40625 51.0228 27934.259766 53.038399 95458.492188 55.0541 94666.53125 56.049301 17317.140625 65.038399 129212.671875 67.041496 61835.578125 67.0541 265586.0625 68.049301 179142.875 77.038399 126406.617188 79.0541 273156.09375 80.049301 297326.125 81.057198 56090.96875 81.069702 162864.859375 82.065002 105435.71875 83.049004 15681.160156 84.044296 17571.330078 91.0541 338470.1875 92.0494 35593.539062 93.057198 91409.078125 93.069801 73631.90625 94.065002 334978.6875 95.049004 237674.375 96.044296 41932.320312 96.080704 73480.859375 103.054199 74919.632812 105.044701 25507.310547 105.057297 37025.820312 105.069901 42875.738281 106.065102 79160.101562 107.072899 24533.109375 107.085503 21835.330078 108.080704 103697.6875 110.059998 54660.121094 111.043999 25710.269531 117.057297 17059.970703 118.065102 95020.976562 119.072998 19680.970703 120.080803 195237.03125 136.075806 25750.660156 138.091507 22607.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013935937 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Senecivernine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C(=C)[C@H](C)[C@H]1C)[C@H]32 INCHI=InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1 INCHIAUX=FLUOSFVUPTUYEX-QHOAOGIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935937 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935937 SCANS=2156 51.0229 22749.960938 53.038502 52094.808594 55.054199 47962.839844 65.038498 83552.289062 67.041603 38616.109375 67.0541 157810.84375 68.0494 121369.28125 77.038498 96100.523438 79.054199 180875.296875 80.0494 206212.75 81.057297 35609.53125 81.069801 171112.453125 82.065102 71777.921875 83.049103 18246.609375 91.054199 227856.21875 92.0495 27131.009766 93.057297 56660.679688 93.069901 119210.929688 94.065102 307710.375 95.049103 139813.046875 96.044403 25409.080078 96.080803 120194.617188 103.054199 81538.023438 105.057297 22425.320312 105.069901 38390.28125 106.065201 53356.46875 107.072899 23325.169922 107.085602 49279.769531 108.080803 122356.078125 109.064903 26964.560547 109.0886 20621.060547 110.060097 40463.839844 110.096497 41694.601562 111.044098 39891.179688 118.065201 89575.53125 119.073097 16877.380859 120.080803 555909.6875 121.088699 25157.529297 122.096497 77141.6875 125.096199 23034.480469 136.075897 26217.529297 138.091507 315655.96875 153.091202 46022.058594 220.133606 33479.03125 308.186401 209120.625 336.181305 428885.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013935938 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)C(=C)C(C)[C@H]1C)[C@H]23 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10?,12-,14+,15+,18-,19?/m1/s1 INCHIAUX=GDDNFNQRHNCJAZ-BTWODKNQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935938 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935938 SCANS=2157 52.917301 14250.30957 52.918999 29997.220703 52.9203 4459.419922 62.200699 1740.959961 76.985703 1843.160034 95.0728 1920.130005 118.064903 14103.849609 119.0728 2685.820068 121.088303 12058.75 137.016998 1760.369995 154.662598 2301.139893 183.499695 1789.060059 233.354904 1867.930054 338.612915 1784.170044 352.175995 2811582.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935939 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)C(=C)C(C)[C@H]1C)[C@H]23 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10?,12-,14+,15+,18-,19?/m1/s1 INCHIAUX=GDDNFNQRHNCJAZ-BTWODKNQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935939 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935939 SCANS=2158 94.065002 83630.929688 95.0728 290066.46875 106.065002 95990.476562 118.065102 453596.75 119.072899 297332.78125 120.080704 220905.71875 121.088501 371402.125 122.096397 52221.511719 136.075699 148205.578125 138.091293 147273.046875 154.086304 92884.609375 220.133408 82658.007812 352.176086 994895.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935940 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)C(=C)C(C)[C@H]1C)[C@H]23 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10?,12-,14+,15+,18-,19?/m1/s1 INCHIAUX=GDDNFNQRHNCJAZ-BTWODKNQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935940 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935940 SCANS=2159 79.054199 86749.859375 80.0495 97128.0625 81.069901 218332.671875 91.054298 62744.628906 93.057404 247686.15625 94.065201 631472.3125 95.072998 833379.75 106.065201 384067.8125 107.085701 46522.378906 108.080902 137013.09375 109.064903 58121.46875 112.075798 86282.71875 118.0653 994916.8125 119.073097 813949.6875 120.081001 965513.375 121.088699 448981.53125 122.096603 142072.296875 136.076004 486688.15625 137.083801 73279.617188 138.091599 456017.09375 152.1073 83389.65625 153.0914 78924.648438 154.086594 179092.75 220.133804 91493.0625 352.176697 128505.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013935941 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)C(=C)C(C)[C@H]1C)[C@H]23 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10?,12-,14+,15+,18-,19?/m1/s1 INCHIAUX=GDDNFNQRHNCJAZ-BTWODKNQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935941 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935941 SCANS=2160 67.054001 79886.03125 79.0541 189022.171875 80.049301 219898.546875 81.069702 311364.65625 91.0541 119810.90625 93.057198 529866.75 94.065002 1374984.5 95.0728 501441.375 106.065002 417308.78125 107.085503 72347.171875 108.080704 226129.765625 111.043999 66815.789062 118.065102 961362.6875 119.072899 615793.8125 120.080704 1281535.25 121.088501 102516.171875 122.096397 95948.570312 136.075699 512099.5625 138.091293 224509.921875 154.086395 64591.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013935942 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)C(=C)C(C)[C@H]1C)[C@H]23 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10?,12-,14+,15+,18-,19?/m1/s1 INCHIAUX=GDDNFNQRHNCJAZ-BTWODKNQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935942 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935942 SCANS=2161 43.0177 45647.398438 53.038399 74762.601562 55.0541 71496.367188 65.038399 63846.738281 66.046204 51081.429688 67.041496 81847.28125 67.054001 112746.46875 68.049301 42623.410156 79.054001 240265.125 80.049301 379831.21875 81.069702 265837.65625 84.044197 42000.351562 91.0541 197135.78125 92.049301 107512.273438 93.057198 585665.75 94.065002 1660093.25 95.049004 59141.738281 95.0728 195681.65625 96.044197 56203.371094 96.080597 44892.480469 106.065002 347427.75 107.085503 48377.769531 108.080704 237906.59375 110.059998 76627.15625 111.043999 56247.289062 117.057198 116454.789062 118.065102 905016.75 119.072899 306516.21875 120.080704 1097375.125 136.075699 357523.21875 138.091293 63132.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013935943 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senecivernine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)C(=C)C(C)[C@H]1C)[C@H]23 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10?,12-,14+,15+,18-,19?/m1/s1 INCHIAUX=GDDNFNQRHNCJAZ-BTWODKNQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935943 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935943 SCANS=2162 43.0177 58192.339844 53.038399 109195.03125 55.0541 75661.609375 65.038399 124038.296875 66.046204 89173.171875 67.041496 123895.046875 67.054001 143509.296875 79.0541 246611.390625 80.049301 527379.5625 81.069702 158356.15625 91.0541 271937.84375 92.0494 198942.65625 93.057198 492176.59375 94.065002 1437756.875 95.049004 89185.890625 95.0728 71950.898438 96.044197 100258.0 106.065002 265662.9375 108.080704 179632.484375 110.059998 129614.523438 117.057198 181827.859375 118.065102 740123.875 119.072899 126780.0 120.080704 764019.375 136.075699 190568.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013935944 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Senecivernine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@H](OC(=O)C(=C)C(C)[C@H]1C)[C@H]23 INCHI=InChI=1S/C18H25NO6/c1-10-11(2)16(20)25-14-6-8-19(23)7-5-13(15(14)19)9-24-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10?,12-,14+,15+,18-,19?/m1/s1 INCHIAUX=GDDNFNQRHNCJAZ-BTWODKNQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935944 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935944 SCANS=2163 53.038399 64659.25 65.038399 95916.757812 66.046204 49390.738281 67.041496 70634.867188 67.054001 89920.15625 77.038399 42961.859375 79.054001 163668.015625 80.049301 335869.90625 81.069702 173016.984375 91.0541 181574.65625 92.049301 136773.4375 93.057198 381260.90625 94.065002 1008176.4375 95.049004 61355.320312 95.0728 355634.375 96.044197 61455.429688 106.065002 305327.34375 108.080704 151988.859375 110.059898 85951.289062 117.057198 131866.78125 118.065102 834921.375 119.072899 418078.375 120.080704 853446.5625 121.088501 169557.984375 122.096298 67771.257812 136.075699 337396.78125 138.091293 197667.234375 154.086304 78381.726562 220.133408 64588.359375 324.181396 68422.78125 352.176392 443241.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013935945 PEPMASS=366.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senkirkine; Renardine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@@H]2OC(=O)\C(=C/C)C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O INCHI=InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6?/t12-,15+,19-/m1/s1 INCHIAUX=HPDHKHMHQGCNPE-LTSBASJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935945 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935945 SCANS=2164 41.930401 2002.189941 42.950199 943.26001 45.380199 1761.76001 46.606899 1866.97998 46.6134 1550.420044 47.616299 1740.420044 52.9174 18058.150391 52.918598 11434.709961 52.919701 11720.639648 54.896301 1572.089966 55.143299 990.98999 57.061298 848.390015 59.400398 955.359985 62.162998 1129.630005 62.3228 1037.959961 63.938499 869.780029 65.999001 1245.050049 66.960197 2155.530029 73.287003 1779.900024 75.745697 2034.73999 80.950104 1550.52002 86.293198 2305.209961 86.480904 1993.390015 88.133301 882.580017 90.729797 2059.959961 98.422302 2223.300049 98.856102 2038.23999 104.002098 1670.550049 106.283096 2220.5 111.305 1349.719971 116.574898 1793.810059 120.302498 1046.310059 133.050903 1703.0 135.318497 1151.810059 140.803299 1743.089966 145.602203 2005.689941 147.533798 2282.110107 150.091202 40837.921875 150.961395 2024.290039 153.091599 7764.629883 154.663803 5237.779785 154.677704 2776.879883 164.100693 851.309998 168.086502 1342.719971 168.101807 85018.648438 182.651398 895.380005 187.666306 2473.300049 199.819397 1586.689941 214.990601 1874.660034 252.815094 1899.47998 260.536896 1272.400024 269.939697 877.780029 271.238586 1703.660034 271.59549 1597.079956 284.815308 895.76001 308.71521 1678.280029 315.245087 2258.340088 316.702087 1243.949951 319.207703 1271.98999 366.191589 2773102.5 367.193512 1857.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013935946 PEPMASS=366.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senkirkine; Renardine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@@H]2OC(=O)\C(=C/C)C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O INCHI=InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6?/t12-,15+,19-/m1/s1 INCHIAUX=HPDHKHMHQGCNPE-LTSBASJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935946 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935946 SCANS=2165 43.017899 16598.830078 44.0495 20030.810547 52.9189 7677.450195 55.054298 10779.849609 70.065201 23119.779297 79.054199 9736.240234 81.069901 16047.679688 83.049202 32606.119141 94.065201 25472.119141 96.080803 10908.780273 97.064903 9369.030273 101.059799 42228.328125 107.049202 118202.28125 107.085602 68379.109375 108.081001 9871.5 109.064903 20001.119141 109.101303 31847.310547 116.070702 31536.660156 120.081001 14555.900391 122.060204 233799.625 122.096603 116522.179688 123.068001 22494.679688 124.075897 80526.210938 125.059898 98991.632812 125.096298 81773.320312 135.080704 104797.617188 137.059998 15502.150391 137.084 10291.669922 137.096298 26386.429688 138.091599 12874.530273 140.070801 11746.700195 140.107193 23213.279297 150.091599 783882.375 153.091293 319835.5 163.075806 9387.139648 168.102203 1439078.5 181.086304 40912.921875 186.112701 12352.740234 199.096802 14115.150391 338.197388 9603.30957 366.191803 651286.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013935947 PEPMASS=366.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senkirkine; Renardine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@@H]2OC(=O)\C(=C/C)C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O INCHI=InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6?/t12-,15+,19-/m1/s1 INCHIAUX=HPDHKHMHQGCNPE-LTSBASJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935947 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935947 SCANS=2166 43.017799 103475.859375 44.0495 55480.628906 55.054199 40999.210938 67.054199 39462.789062 70.065102 315604.375 79.054199 101862.960938 81.069901 88493.578125 83.049103 79951.03125 91.054298 27893.509766 94.065102 141181.375 95.049202 40607.191406 96.080803 61581.78125 97.064796 46717.390625 98.060097 36539.261719 101.059799 94587.84375 107.049202 427292.09375 107.0728 31336.130859 107.085602 281075.3125 108.080803 29401.0 109.064903 68667.632812 109.101303 94177.71875 110.060204 33268.070312 116.070702 56704.671875 120.080902 49116.589844 122.060204 774453.0625 122.096497 303764.90625 123.068001 104435.34375 124.075798 207506.15625 125.059799 188059.625 125.096199 246821.421875 135.080597 225150.734375 137.083694 56392.769531 137.096298 36361.679688 138.091507 30227.970703 140.070801 99787.570312 140.107193 44547.511719 150.091507 862028.4375 153.091202 343245.46875 168.102097 2143867.0 366.191803 62933.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013935948 PEPMASS=366.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senkirkine; Renardine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@@H]2OC(=O)\C(=C/C)C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O INCHI=InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6?/t12-,15+,19-/m1/s1 INCHIAUX=HPDHKHMHQGCNPE-LTSBASJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935948 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935948 SCANS=2167 42.033798 73870.203125 43.017799 179550.171875 44.0494 54035.480469 53.038502 40402.429688 55.0541 71052.5 67.0541 83530.75 70.065002 771004.75 77.038498 52141.300781 79.0541 293134.65625 81.069801 122191.109375 82.065102 28669.259766 83.049103 67576.710938 91.054199 90622.171875 93.069801 33038.390625 94.065102 367339.25 95.049103 158436.0 96.080704 111966.820312 97.064697 70930.671875 98.059998 58350.519531 101.0597 64240.878906 105.069901 41242.648438 107.049103 372767.40625 107.072899 77668.71875 107.085503 317515.5625 108.080704 36346.078125 109.064796 79984.171875 109.101196 60653.441406 110.060097 139373.09375 116.070602 32878.449219 120.080803 52768.449219 122.060097 752643.25 122.096397 215148.484375 123.067902 85234.382812 124.075798 114299.882812 125.059799 136179.4375 125.0961 150732.703125 135.080597 123765.398438 137.083603 57217.46875 140.070694 307904.5 150.091507 262737.53125 153.091202 58942.691406 168.102097 1428519.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935949 PEPMASS=366.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senkirkine; Renardine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@@H]2OC(=O)\C(=C/C)C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O INCHI=InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6?/t12-,15+,19-/m1/s1 INCHIAUX=HPDHKHMHQGCNPE-LTSBASJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935949 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935949 SCANS=2168 42.033699 135790.703125 43.0177 197530.953125 44.049301 50523.808594 53.038399 65782.4375 55.0541 93515.648438 65.038399 32089.759766 67.0541 122816.828125 69.033302 30890.75 70.065002 916076.625 77.038399 113941.8125 79.0541 386941.125 81.069702 112119.921875 82.065002 56697.570312 83.049004 48015.21875 91.0541 173867.203125 94.065002 602985.0625 95.049103 303212.5625 96.080704 119629.101562 97.064697 60117.261719 98.059998 52702.140625 105.069901 59004.230469 107.049103 195575.359375 107.072899 99862.328125 107.085503 187544.125 108.080704 34818.628906 109.064796 68049.8125 110.059998 348516.5 112.075699 30632.689453 120.080803 42149.070312 122.060097 447348.8125 122.096397 107865.546875 123.067902 47502.300781 124.075798 46989.070312 125.059799 64830.160156 125.0961 46100.0 135.080597 35840.570312 137.083694 27832.390625 140.070801 358839.5 150.091599 70350.398438 168.102203 512810.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013935950 PEPMASS=366.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Senkirkine; Renardine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@@H]2OC(=O)\C(=C/C)C[C@@H](C)[C@@](C)(O)C(=O)OCC(=CC1)C2=O INCHI=InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6?/t12-,15+,19-/m1/s1 INCHIAUX=HPDHKHMHQGCNPE-LTSBASJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935950 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935950 SCANS=2169 41.038502 28698.650391 42.033699 194893.03125 43.0177 192919.9375 44.0494 45445.101562 51.0228 25582.0 53.038399 89570.421875 55.0177 29283.660156 55.0541 98622.007812 65.038399 68836.453125 67.0541 153194.90625 69.033302 30810.380859 70.065002 765298.3125 77.038399 160757.765625 79.0541 349208.8125 80.049301 30400.060547 81.057198 34330.320312 81.069801 76486.46875 82.065002 77996.390625 83.049004 30297.509766 91.054199 226404.046875 93.057297 37305.480469 94.065102 667039.0 95.049103 363293.28125 96.044296 30113.580078 96.080704 91290.546875 97.064796 30862.560547 98.059998 34441.078125 105.044701 29968.779297 105.069901 56028.738281 106.065102 32912.699219 107.049103 84175.289062 107.072899 90041.53125 107.085602 75075.15625 108.080704 31417.189453 109.064796 41008.390625 110.060097 455849.21875 112.075699 28712.359375 120.080902 32374.019531 122.060097 200535.09375 122.096497 44197.511719 140.070801 196835.984375 168.102295 111869.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013935951 PEPMASS=366.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive 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177580.03125 109.065002 50941.671875 109.101303 41417.820312 110.060204 236030.234375 120.081001 40613.179688 122.060204 486721.125 122.096603 159277.671875 123.0681 58743.511719 124.075897 98085.828125 125.059898 102049.273438 125.096298 113343.453125 135.080704 110447.757812 140.070908 205585.015625 150.091599 438954.46875 153.091293 177314.9375 168.102295 1368190.0 366.191986 312394.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013935952 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophocarpine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=AAGFPTSOPGCENQ-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935952 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935952 SCANS=2171 41.083698 504.220001 41.253899 487.980011 41.635899 723.0 43.554401 617.570007 44.055 491.529999 45.001598 729.0 47.190102 648.929993 49.121899 764.849976 49.360699 543.049988 51.245602 694.469971 52.916199 906.419983 52.917099 4106.220215 52.917801 7666.22998 52.918598 5918.049805 52.9193 8739.240234 52.9202 2416.75 55.478802 646.809998 60.305099 866.73999 60.623901 695.849976 63.792801 710.47998 72.979401 775.070007 77.9701 855.460022 91.054298 2070.610107 94.676598 499.660004 114.18 712.820007 121.166397 605.419983 129.065994 5814.72998 130.838806 748.289978 135.247498 713.609985 136.111603 613.919983 148.112503 894.030029 150.127304 1178.76001 156.132706 789.369995 171.098694 829.52002 176.982605 575.599976 179.154602 7297.399902 232.859894 855.72998 238.7314 771.869995 245.164795 4486.600098 246.220795 3739.919922 247.180893 4837056.0 248.1474 4743.310059 248.184006 18081.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013935953 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophocarpine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=AAGFPTSOPGCENQ-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935953 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935953 SCANS=2172 44.049599 977.190002 52.917099 756.190002 52.918301 3038.659912 52.919601 1197.189941 81.033501 5620.259766 82.0653 1896.23999 84.044197 551.559998 84.080803 2309.370117 91.0541 10584.679688 96.044701 918.549988 96.080902 12850.120117 98.060303 976.059998 98.096497 8379.160156 108.081001 2564.679932 110.060204 6286.589844 110.096603 1685.900024 112.075798 8066.359863 112.112297 1916.680054 122.096802 1833.319946 134.096802 1213.25 136.112305 88665.671875 138.091293 627.969971 138.127899 18756.25 148.075699 1995.699951 148.112305 32182.669922 149.119995 1566.969971 150.091599 3765.870117 150.128006 78748.0 152.1436 5617.839844 154.662796 475.380005 162.092102 1061.459961 164.1073 3892.209961 174.127899 1058.01001 176.107407 8290.150391 179.154495 223070.34375 190.123901 610.559998 204.138306 877.780029 216.139297 948.390015 218.1548 2104.679932 227.153503 1365.27002 228.139099 705.929993 229.170303 12580.709961 230.153793 2057.959961 245.165405 101753.523438 246.221603 1848.910034 247.180801 2369661.0 248.1483 1602.790039 248.184006 8427.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013935954 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophocarpine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=AAGFPTSOPGCENQ-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935954 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935954 SCANS=2173 44.0495 28567.509766 81.033501 23321.089844 84.080803 19486.130859 91.054199 19553.279297 96.044502 17151.730469 96.080902 268493.09375 98.096497 51124.601562 108.080902 55080.378906 110.060204 42891.941406 110.096603 22520.330078 112.075798 23336.759766 122.096603 24556.5 136.112305 810063.4375 138.127899 78517.078125 148.076004 23427.460938 148.112305 85775.867188 150.091599 23681.369141 150.128006 262312.0 152.143707 29096.919922 164.1073 18761.150391 176.107407 22275.630859 179.154602 693415.25 229.170197 21730.660156 245.165405 251301.890625 247.181 838050.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935955 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophocarpine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=AAGFPTSOPGCENQ-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935955 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935955 SCANS=2174 44.0495 75692.132812 67.054298 18116.169922 68.0495 39353.960938 70.065201 40894.789062 79.054298 27688.289062 80.049599 25506.560547 81.0336 17856.640625 81.057404 17280.099609 82.065201 22976.470703 84.080902 32871.21875 91.054298 38495.078125 94.0653 33252.640625 96.044601 40396.410156 96.080902 997781.125 98.096497 108999.34375 108.081001 204434.46875 110.060303 53309.039062 110.096603 51151.101562 120.0811 19449.609375 122.060303 45705.050781 122.096603 69155.679688 124.112297 18098.009766 134.060394 22324.410156 134.096695 29920.699219 136.112396 1038104.1875 138.128006 69743.34375 146.060501 22781.480469 148.076096 49463.789062 148.112396 71670.78125 150.091705 22522.169922 150.128098 241764.796875 152.143799 25357.669922 162.091797 24199.140625 179.154694 336669.9375 245.165497 102097.671875 247.181198 95656.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013935956 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophocarpine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=AAGFPTSOPGCENQ-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935956 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935956 SCANS=2175 41.038502 29358.039062 42.033798 20509.470703 44.0494 79243.789062 55.054199 20914.369141 56.0494 16245.969727 67.0541 43324.371094 68.0494 144248.734375 69.069801 20718.710938 70.065002 65967.242188 79.054199 69138.15625 80.0494 60526.898438 81.057198 65497.300781 81.069801 19627.589844 82.065102 28944.589844 84.080704 33786.570312 91.054199 72504.671875 93.069901 17669.369141 94.065102 90606.453125 95.049202 16127.80957 96.044502 43793.488281 96.080803 1197857.0 98.096397 148562.21875 105.069901 16945.029297 106.065201 24099.740234 108.080803 269292.5 109.052299 15596.129883 110.060097 32580.480469 110.096497 52448.28125 120.080902 35976.320312 122.060097 54850.988281 122.096497 81059.453125 134.060196 23564.570312 134.096603 38320.210938 136.112198 507986.375 138.127899 41807.480469 146.060303 30452.099609 148.075897 42579.871094 148.112305 43488.621094 150.128006 133130.5625 160.076004 21189.210938 179.154602 58978.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013935957 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophocarpine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=AAGFPTSOPGCENQ-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935957 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935957 SCANS=2176 41.038502 62570.230469 42.033699 37074.769531 44.0494 65736.40625 55.0541 35596.339844 56.049301 23175.970703 65.038498 16485.390625 67.0541 66502.742188 68.0494 235739.953125 69.069801 27979.720703 70.065002 75666.679688 77.038498 26607.519531 79.0541 94385.3125 80.0494 115903.179688 81.057198 110179.328125 81.069702 25188.599609 82.065002 32036.839844 84.080704 29076.599609 91.054199 103897.4375 93.057297 23621.210938 93.069801 17456.990234 94.065102 132771.09375 95.049103 45039.300781 96.044403 42291.511719 96.080704 796864.625 98.096397 139109.890625 104.0495 22549.650391 105.069901 18414.439453 106.065201 37650.089844 108.080803 215488.875 110.060097 17955.349609 110.096497 42244.121094 117.057404 20065.439453 118.065201 22519.5 120.080902 46282.289062 122.060097 37840.449219 122.096497 68567.132812 134.060196 19573.400391 134.096603 35534.269531 136.112305 187284.046875 138.127899 21372.939453 146.060303 29365.160156 148.076004 25064.029297 148.112305 21072.949219 150.128006 57599.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013935958 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sophocarpine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=AAGFPTSOPGCENQ-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935958 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935958 SCANS=2177 44.0495 85814.789062 53.038601 33955.351562 55.054199 44431.558594 65.038597 44470.148438 67.054298 71089.226562 68.0495 209325.03125 70.065102 77852.601562 77.038597 76171.773438 79.054298 103819.179688 80.0495 233710.53125 81.057404 104363.03125 82.065201 52542.300781 84.080803 40739.558594 91.054298 118217.65625 93.057404 39833.28125 94.065201 124875.453125 95.049202 71777.367188 96.044502 62782.910156 96.080902 988165.0 98.096497 148156.09375 106.0653 48663.898438 108.080902 245152.34375 110.060204 50155.851562 110.096603 55815.089844 117.057503 36400.109375 120.081001 52876.558594 122.060204 48863.46875 122.096603 83631.476562 134.096695 47785.660156 136.112305 898071.9375 138.127899 77566.882812 146.060303 40241.261719 148.075897 52320.308594 148.112396 79711.851562 150.128006 253056.6875 179.154602 459112.875 245.165298 209671.359375 247.180893 410083.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013935959 PEPMASS=249.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophoridine; Allomatrine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1 INCHIAUX=ZSBXGIUJOOQZMP-BHPKHCPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935959 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935959 SCANS=2178 40.8955 699.119995 44.777 747.820007 44.919899 519.48999 47.462799 520.0 48.888 720.119995 51.409698 687.650024 51.737099 712.130005 52.871601 520.26001 52.916901 2877.310059 52.917702 8191.509766 52.918301 6448.02002 52.918999 6814.77002 52.919601 3865.909912 52.920101 1720.47998 57.143398 832.75 61.751499 635.73999 62.280602 788.789978 63.2099 720.390015 65.142197 535.119995 69.562103 745.919983 72.8694 805.900024 89.119797 703.570007 91.445396 707.5 92.250999 491.440002 93.0783 721.799988 93.3302 738.090027 94.2771 737.080017 99.676903 540.789978 104.666603 517.77002 107.7314 859.650024 113.222099 794.840027 122.130997 776.559998 124.918404 482.910004 180.499405 687.859985 195.0271 705.530029 196.370697 487.320007 219.607605 651.869995 231.187302 607.840027 236.999405 780.299988 248.225906 5346.0 249.196396 4612130.5 250.172501 4472.810059 250.1996 12493.450195 254.143295 590.700012 END IONS BEGIN IONS TITLE=CCMSLIB00013935960 PEPMASS=249.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophoridine; Allomatrine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1 INCHIAUX=ZSBXGIUJOOQZMP-BHPKHCPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935960 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935960 SCANS=2179 52.9174 1904.849976 52.9184 1603.969971 52.919701 1201.01001 52.920502 699.869995 70.065102 1330.589966 84.080704 2494.840088 93.069702 350.959991 96.080902 753.27002 98.059799 3500.370117 100.0755 523.820007 110.096298 527.099976 112.0755 9923.740234 134.096298 458.130005 136.111893 3758.649902 138.127701 2109.959961 148.112198 2562.610107 150.127701 15644.55957 152.143295 10772.709961 154.678207 389.75 176.107498 1220.699951 178.122803 1486.51001 180.138901 3145.51001 190.123505 993.869995 218.155304 696.77002 220.169296 402.279999 231.186203 3832.429932 247.180893 4386.950195 248.223907 4460.680176 249.196503 2693394.25 249.223206 277.809998 250.173599 3303.290039 250.199707 8008.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935961 PEPMASS=249.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophoridine; Allomatrine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1 INCHIAUX=ZSBXGIUJOOQZMP-BHPKHCPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935961 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935961 SCANS=2180 70.065102 43936.699219 84.080803 68785.9375 93.069901 28146.320312 96.080803 27853.419922 98.060097 58518.730469 110.096497 24824.369141 112.075798 125980.421875 136.112305 51380.609375 148.112305 36364.339844 150.128006 102018.8125 152.1436 177145.40625 176.1073 33006.339844 178.122894 22256.779297 180.138596 37719.078125 247.181 28395.369141 249.196503 1887226.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935962 PEPMASS=249.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophoridine; Allomatrine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1 INCHIAUX=ZSBXGIUJOOQZMP-BHPKHCPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935962 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935962 SCANS=2181 44.0495 36493.289062 55.017899 33702.449219 55.054199 44769.75 56.0495 34477.789062 67.054199 65560.007812 70.065102 173526.671875 79.054199 71709.851562 81.069901 64376.640625 82.065201 36682.878906 84.080803 227784.4375 91.054298 38882.589844 93.069901 99306.320312 96.080803 98783.90625 98.060097 118567.296875 98.096497 34893.480469 105.07 24909.480469 107.085701 47048.878906 108.080902 30537.720703 110.096603 81749.671875 112.075798 170249.125 120.081001 77389.820312 122.096603 58274.789062 124.112297 47719.480469 134.096603 55119.308594 136.112305 106710.679688 138.127899 41973.851562 148.076004 56672.820312 148.112396 68190.742188 150.091599 39745.378906 150.128006 154003.40625 152.1436 275787.0 162.091705 22133.269531 162.128098 30934.990234 176.1073 57001.621094 178.123001 25457.380859 180.138702 45070.628906 190.123093 27437.740234 247.181 21939.759766 249.196594 494644.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935963 PEPMASS=249.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophoridine; Allomatrine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1 INCHIAUX=ZSBXGIUJOOQZMP-BHPKHCPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935963 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935963 SCANS=2182 41.038601 17428.669922 42.033798 11507.429688 44.0494 57556.589844 52.917702 12974.429688 52.9193 11847.780273 55.017799 80243.453125 55.054199 93655.75 56.0494 54175.648438 58.065102 15895.509766 65.038597 9914.040039 67.054199 121765.84375 68.0495 18230.640625 69.069901 18544.099609 70.065102 243358.375 77.038597 20638.259766 79.054199 130037.140625 80.0495 27975.939453 81.069901 104011.742188 82.065102 61877.820312 83.072998 13971.009766 84.080803 251096.203125 91.054298 92125.210938 93.069901 112332.578125 94.065201 40752.890625 95.049202 35912.828125 95.073097 10170.919922 95.085602 22558.150391 96.080803 134624.484375 97.088699 18538.619141 98.060097 71988.40625 98.096497 32965.878906 103.054298 22636.339844 105.07 40699.128906 106.065201 26228.720703 107.072998 10748.05957 107.085701 37984.421875 108.080902 60404.921875 109.088699 10765.110352 109.101303 11487.740234 110.096603 95149.132812 112.075798 67086.96875 117.07 15462.0 118.0653 18701.060547 119.085701 13424.410156 120.081001 150833.765625 121.088799 13621.55957 122.096603 92056.84375 123.1045 10241.0 124.112297 46787.460938 131.085693 13235.360352 132.080994 21723.990234 133.088806 12670.830078 134.096695 87836.367188 135.104507 13114.129883 136.076004 17446.869141 136.112305 91417.921875 138.127899 34859.789062 146.096802 11930.379883 148.076004 45546.679688 148.112396 67957.351562 149.120193 10021.959961 150.091599 25317.550781 150.128098 89570.789062 152.143707 118494.578125 158.096802 13287.30957 160.112396 11773.879883 162.091705 21460.050781 162.128098 26689.660156 176.107407 25217.630859 176.143799 12735.950195 180.138794 13497.419922 190.123093 10592.080078 249.197006 52133.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013935964 PEPMASS=249.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sophoridine; Allomatrine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1 INCHIAUX=ZSBXGIUJOOQZMP-BHPKHCPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935964 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935964 SCANS=2183 41.038502 27043.300781 42.033699 18609.320312 44.0494 54502.300781 52.9184 17947.990234 53.038502 16525.859375 55.0177 99965.898438 55.0541 101954.953125 56.0494 53469.160156 58.064999 11669.139648 65.038498 22065.529297 67.0541 125716.0 68.0494 29504.140625 69.069801 13818.129883 70.065002 199510.5625 77.038498 44519.039062 79.0541 148408.0 80.0494 53513.898438 81.057297 16158.650391 81.069801 88392.570312 82.065102 65790.953125 83.072899 14345.709961 84.080704 155846.421875 91.054199 126552.992188 93.057297 18850.759766 93.069801 69934.257812 94.065102 65083.679688 95.049103 74593.09375 95.072899 12025.509766 95.085503 15524.150391 96.080704 115128.28125 97.088402 11171.530273 98.059998 23070.759766 98.096397 19904.150391 103.054199 37102.609375 105.069901 38838.820312 106.065201 42272.238281 107.072998 18281.779297 107.085602 16958.869141 108.080803 74188.453125 109.088699 9989.19043 110.096497 65284.769531 112.0756 13897.959961 117.07 15578.879883 118.065102 35006.449219 119.073097 12192.950195 120.080902 150195.8125 121.088699 13508.889648 122.096497 77576.8125 124.112198 22142.130859 132.0811 30508.960938 133.090195 18004.189453 134.096603 86862.078125 136.075897 10843.19043 136.112305 55376.820312 138.128006 17186.519531 146.096695 14384.480469 148.075897 18983.099609 148.112305 42457.441406 150.127899 31117.820312 152.143707 23873.070312 162.128296 12854.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013935965 PEPMASS=249.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sophoridine; Allomatrine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1 INCHIAUX=ZSBXGIUJOOQZMP-BHPKHCPMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935965 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935965 SCANS=2184 55.017899 96546.609375 55.054199 95467.140625 67.054199 131884.859375 70.065102 231065.46875 77.038597 103718.507812 79.054298 166444.046875 80.0495 94270.65625 81.069901 89998.328125 82.065201 79968.421875 84.080803 218820.546875 91.054298 154141.359375 93.07 93861.179688 94.065201 75881.617188 95.049202 101885.78125 96.080902 128522.0 98.060097 80006.796875 108.080902 68929.289062 110.096603 86244.4375 112.075798 116462.890625 120.081001 153724.59375 122.096603 85905.867188 134.096695 93048.992188 136.112305 103923.773438 148.112305 77810.359375 150.128006 129405.257812 152.143707 209563.078125 249.196701 1272292.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935966 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spartioidine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)/C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-HPHFTHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935966 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935966 SCANS=2185 52.9174 18880.970703 52.918598 18944.039062 52.919899 10686.780273 95.0728 7740.299805 118.064796 20109.699219 119.072701 16641.949219 120.080803 11694.870117 121.087601 5322.569824 136.075394 7001.209961 350.160095 2487522.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935967 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spartioidine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)/C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-HPHFTHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935967 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935967 SCANS=2186 80.0494 24601.490234 91.054199 28189.5 93.057198 43746.441406 94.065102 117297.0 95.072899 285696.15625 106.065102 103316.523438 107.049103 37488.929688 108.080704 53364.351562 109.064796 29425.029297 109.0886 19326.449219 112.0756 41731.160156 118.065102 533292.4375 119.072998 541137.5 120.080803 397951.46875 121.0886 239414.0625 122.072601 54299.109375 122.096397 38000.828125 123.080399 32138.429688 136.075699 212738.453125 137.083603 52231.558594 138.0914 177935.125 139.099197 27090.330078 150.067596 22756.980469 151.075394 42231.390625 154.086304 144768.09375 167.070404 25285.609375 246.149002 34054.339844 322.165192 26548.839844 350.160187 741233.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013935968 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spartioidine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)/C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-HPHFTHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935968 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935968 SCANS=2187 43.0177 61853.199219 79.054001 67712.679688 80.049301 106652.5625 81.069702 64034.480469 91.0541 106658.382812 93.057198 266097.4375 94.065002 647287.5625 95.0728 558495.25 98.059898 47818.980469 105.069801 65329.859375 106.065002 328853.46875 107.049103 74624.007812 108.080704 156142.453125 109.064697 117559.242188 112.0756 100546.570312 118.065102 926496.125 119.072998 980349.25 120.080704 1032800.75 121.0886 219863.546875 122.072601 50207.101562 122.096397 73248.257812 123.080399 88671.09375 136.075806 487700.1875 137.083603 72564.15625 138.0914 361911.53125 151.0755 79577.40625 154.086395 165066.5625 350.161499 64691.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013935969 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spartioidine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)/C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-HPHFTHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935969 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935969 SCANS=2188 43.0177 116821.679688 67.0541 66738.828125 79.0541 120160.46875 80.049301 212107.515625 81.069702 86099.078125 91.0541 181731.84375 93.057198 487561.0 94.065002 1234109.125 95.049004 54869.078125 95.0728 309512.8125 95.085197 52731.910156 98.059898 45292.589844 105.069801 90525.007812 106.065102 353108.34375 107.049103 51063.570312 108.080704 203906.0625 109.064697 138672.78125 112.0756 53351.449219 117.057297 63426.648438 118.065102 934864.625 119.072998 623234.25 120.080704 1145197.375 121.0886 45461.410156 122.096397 46598.808594 123.080399 62222.421875 136.075806 440699.34375 138.0914 143012.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013935970 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spartioidine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)/C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-HPHFTHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935970 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935970 SCANS=2189 43.0177 139989.875 53.038399 60061.160156 65.038399 66658.226562 66.046204 50337.828125 67.041496 79855.8125 67.054001 97979.460938 68.049301 38643.589844 77.038399 42423.589844 79.054001 156941.03125 80.049301 349758.46875 81.057098 33841.261719 81.069702 73842.039062 91.0541 256641.375 92.049301 108315.882812 93.057198 521628.5 93.069603 38682.101562 94.065002 1367439.5 95.049004 86613.5625 95.0728 115994.078125 95.085297 42815.46875 96.044197 53618.871094 105.069801 78595.757812 106.065002 296257.875 108.080704 194310.15625 109.064697 93088.78125 110.059998 72455.3125 117.057198 127319.273438 118.065102 897651.6875 119.072899 280427.8125 120.080704 945480.3125 136.075699 294362.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013935971 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spartioidine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)/C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-HPHFTHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935971 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935971 SCANS=2190 43.0177 134261.15625 53.038399 87520.140625 65.038399 126666.65625 66.046204 82537.796875 67.041496 116932.523438 67.054001 125708.132812 68.049301 35901.410156 77.038399 65826.796875 79.054001 165017.46875 80.049301 476328.09375 81.069702 53143.640625 91.0541 318547.375 92.049301 189545.828125 93.057198 430904.65625 93.069504 32472.990234 94.065002 1133945.125 95.049004 123021.460938 95.0728 41640.21875 96.044197 91709.320312 103.0541 40468.261719 105.069801 50541.96875 106.065002 225461.296875 108.080597 143122.1875 109.064697 47351.769531 110.059898 119084.382812 117.057198 183154.34375 118.065102 748947.625 119.072899 105793.789062 120.080704 655048.8125 136.075699 159254.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013935972 PEPMASS=350.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spartioidine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)/C(CC1=C)=C/C)[C@@H]23 INCHI=InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1 INCHIAUX=COHUFMBRBUPZPA-HPHFTHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935972 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935972 SCANS=2191 53.038399 55648.558594 65.038399 100812.0625 66.046204 43427.648438 67.041496 67592.679688 67.054001 79638.960938 77.038399 57690.808594 79.0541 111859.007812 80.049301 311035.84375 81.069702 51808.769531 91.0541 222085.46875 92.049301 128092.25 93.057198 353209.28125 94.065002 856766.875 95.049004 84234.359375 95.0728 246411.4375 96.044197 60958.890625 105.069801 54485.148438 106.065002 260995.046875 107.049004 42017.460938 108.080704 143753.125 109.064697 80165.992188 110.059898 79897.5 112.0756 39669.941406 117.057198 134595.921875 118.065002 814610.5625 119.072899 480215.40625 120.080704 817963.25 121.088501 86543.078125 122.096298 34281.148438 123.080299 43008.808594 136.075699 323918.46875 138.091293 155651.9375 151.075394 40345.820312 154.086304 77806.976562 322.165405 42184.078125 350.1604 227276.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013935973 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\c1ccc(O)cc1)OC[C@@H]1CCN2CCC[C@@H]21 INCHI=InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1 INCHIAUX=FQVNMXZPGWLUFZ-BNVCYRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935973 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935973 SCANS=2192 40.539501 463.769989 41.888199 824.590027 43.1049 808.409973 43.353001 578.830017 48.4827 623.640015 49.2239 745.809998 49.300201 638.840027 50.648201 898.280029 51.515701 827.919983 52.917301 11587.219727 52.918999 23121.400391 55.457901 783.330017 55.6973 717.799988 56.288898 714.030029 56.382099 745.01001 57.8382 1000.330017 60.858501 944.359985 68.074203 549.099976 72.804703 404.130005 75.267899 383.5 75.608498 801.469971 76.247597 680.469971 76.968498 703.809998 87.729599 473.049988 95.799103 378.820007 96.080902 345.450012 100.998901 583.700012 104.375198 788.210022 114.1698 835.380005 118.349701 800.539978 119.048897 377.970001 122.0961 18176.210938 124.102699 2943.669922 124.111801 151421.703125 132.811996 562.299988 135.315201 471.269989 136.325302 549.130005 137.328598 937.619995 138.160599 714.030029 140.106995 6335.930176 142.122406 800027.5625 144.728607 867.039978 147.031296 605.320007 147.0439 479349.96875 147.056107 2183.159912 152.039597 958.390015 154.663406 499.429993 154.6763 1135.060059 169.532196 360.820007 172.370804 986.52002 174.150208 582.049988 180.880798 736.380005 199.500595 438.029999 199.868301 381.869995 200.415695 369.690002 207.366592 803.330017 208.583496 842.330017 210.235001 428.570007 223.9655 466.160004 241.976303 870.809998 243.915207 822.299988 254.867706 810.159973 255.421799 814.5 262.136108 595.140015 288.159485 3225969.25 289.367188 3103.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013935974 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\c1ccc(O)cc1)OC[C@@H]1CCN2CCC[C@@H]21 INCHI=InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1 INCHIAUX=FQVNMXZPGWLUFZ-BNVCYRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935974 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935974 SCANS=2193 44.0495 1203.599976 52.916599 752.0 52.917702 913.51001 52.9184 2385.120117 52.9202 865.469971 55.0541 10856.849609 65.038803 1378.390015 68.049202 1209.25 70.064903 21938.400391 79.054001 551.900024 81.069702 3207.189941 82.065002 2956.800049 83.072998 1310.969971 91.0541 4668.200195 95.085297 1311.609985 96.080498 34425.269531 109.0886 1388.469971 119.040398 531.950012 119.049004 43956.96875 122.096298 47910.351562 123.771202 753.679993 124.1119 1003590.4375 124.454903 1177.140015 140.106903 31695.230469 141.704193 1311.540039 142.122604 1567531.75 142.543304 1197.949951 146.604004 2167.540039 147.044006 2351895.0 147.486099 2125.580078 288.15979 271208.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013935975 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\c1ccc(O)cc1)OC[C@@H]1CCN2CCC[C@@H]21 INCHI=InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1 INCHIAUX=FQVNMXZPGWLUFZ-BNVCYRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935975 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935975 SCANS=2194 41.038601 1155.660034 42.033699 2120.699951 44.049301 10885.150391 52.9174 9603.589844 52.9184 8213.959961 52.919498 8792.44043 53.038502 2887.050049 55.054001 96820.75 56.0494 1372.47998 65.038696 3526.110107 67.054001 5231.149902 68.049301 8897.25 69.069801 1308.869995 70.064903 145310.0 79.054001 8722.360352 80.049301 3227.870117 81.069603 21889.330078 82.064903 18210.570312 83.072701 12322.25 91.054001 74409.3125 94.065201 2455.600098 95.085297 12403.950195 96.080597 168839.796875 107.085602 2183.570068 108.080597 3594.219971 109.088501 16026.769531 119.049004 481384.4375 122.086403 931.090027 122.096298 95954.109375 123.770599 1126.089966 124.1119 1151887.0 124.455399 1555.910034 140.106903 22094.199219 141.703598 815.570007 142.122604 799368.875 142.542999 728.390015 146.603699 3180.23999 147.044006 2411883.5 147.486496 2915.449951 288.159607 9516.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013935976 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\c1ccc(O)cc1)OC[C@@H]1CCN2CCC[C@@H]21 INCHI=InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1 INCHIAUX=FQVNMXZPGWLUFZ-BNVCYRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935976 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935976 SCANS=2195 42.033798 4572.319824 44.0494 22432.710938 52.917702 9909.860352 52.919102 15912.360352 53.038601 9837.299805 55.054199 227464.40625 65.038597 20826.019531 67.054199 19185.849609 68.0495 16878.369141 69.069901 4667.27002 70.065102 259092.046875 79.054199 18373.160156 80.0495 12094.870117 81.057404 4981.830078 81.069901 31484.789062 82.065201 34622.328125 83.072998 30708.5 91.054298 510053.09375 93.07 4220.060059 94.065201 11392.219727 95.049202 5127.160156 95.085602 20142.060547 96.080803 247572.03125 108.080902 21270.859375 109.088799 36782.28125 119.0494 1260732.375 122.096703 107992.40625 124.112297 576623.875 140.107407 9713.009766 142.123001 410263.03125 147.044403 1172189.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935977 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\c1ccc(O)cc1)OC[C@@H]1CCN2CCC[C@@H]21 INCHI=InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1 INCHIAUX=FQVNMXZPGWLUFZ-BNVCYRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935977 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935977 SCANS=2196 41.038502 7838.279785 44.0494 26588.730469 52.9174 8754.370117 52.918701 13224.480469 53.038399 16436.349609 55.0541 258646.015625 65.038399 112279.953125 67.0541 34559.578125 68.049301 23855.359375 69.069801 8937.209961 70.065002 264528.21875 79.0541 23765.990234 80.049301 23607.699219 81.057198 11740.580078 81.069702 23884.5 82.065002 43837.230469 83.0728 39016.488281 91.0541 1242277.75 94.065002 22661.449219 95.049103 12657.620117 95.085503 18806.029297 96.080704 214550.578125 108.080704 53085.058594 109.0886 41655.449219 119.049103 1122074.5 122.096397 70091.578125 124.112099 212411.15625 142.122696 181087.875 147.044205 321427.0 END IONS BEGIN IONS TITLE=CCMSLIB00013935978 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\c1ccc(O)cc1)OC[C@@H]1CCN2CCC[C@@H]21 INCHI=InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1 INCHIAUX=FQVNMXZPGWLUFZ-BNVCYRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935978 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935978 SCANS=2197 41.038502 12700.780273 42.033699 8321.209961 44.049301 27658.330078 52.9179 17786.560547 52.919498 8830.150391 53.038399 21963.460938 54.033699 11095.44043 55.0415 8824.25 55.054001 213533.9375 65.038399 334187.03125 67.054001 42217.941406 68.049301 29760.869141 69.069702 9295.549805 70.064903 218907.4375 77.038399 11114.230469 79.054001 23558.449219 80.049301 35314.578125 81.057098 15704.269531 81.069702 14743.080078 82.064903 48148.871094 83.0728 34242.371094 91.0541 1579080.125 93.069702 6913.470215 94.065002 29796.820312 95.049004 18120.320312 95.085403 12791.910156 96.080597 148308.1875 108.080597 84381.960938 109.088501 29468.310547 111.043999 7054.330078 119.049103 551526.125 122.096298 37009.480469 124.112 70853.789062 142.122604 60351.949219 147.044098 60674.238281 END IONS BEGIN IONS TITLE=CCMSLIB00013935979 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thesinine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(\C=C\c1ccc(O)cc1)OC[C@@H]1CCN2CCC[C@@H]21 INCHI=InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1 INCHIAUX=FQVNMXZPGWLUFZ-BNVCYRGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935979 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935979 SCANS=2198 53.038399 15312.790039 55.0541 138368.515625 65.038399 308589.03125 67.054001 23202.359375 68.049301 21756.650391 70.064903 181198.40625 75.022697 16002.919922 79.054001 15891.25 80.049301 31947.550781 81.069702 18467.880859 82.065002 39355.871094 83.0728 23784.599609 91.0541 773129.4375 94.065002 17501.849609 95.049004 11124.910156 95.085403 13311.290039 96.080597 154783.296875 108.080704 53119.839844 109.088501 23514.199219 119.049103 646338.625 122.096397 64426.300781 124.112 477960.78125 142.122696 360733.34375 147.044098 1087823.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935980 PEPMASS=450.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine 4'-glucoside_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1C(OC(CO)C(O)C1O)Oc1ccc(/C=C/C(=O)OC[C@@H]2CCN3CCC[C@@H]32)cc1 INCHI=InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18?,20?,21?,22?,23?/m0/s1 INCHIAUX=VRWXOVDCMDXQDO-UNYUKRDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935980 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935980 SCANS=2199 40.625 1247.890015 49.2593 1365.449951 49.459801 1311.300049 50.866402 1304.540039 51.805698 1326.530029 52.917301 21012.859375 52.918999 17804.699219 52.9202 9520.480469 52.921398 2036.25 55.988998 1572.640015 56.093201 1548.290039 58.833599 1324.839966 58.9935 1453.550049 61.338299 1352.209961 64.2379 1475.77002 71.626099 1371.660034 81.889999 1286.97998 84.282501 1278.48999 84.970497 1419.859985 106.107002 1361.060059 124.1119 5552.669922 127.040001 1403.550049 129.232407 1412.640015 142.122498 81928.578125 143.901703 1366.670044 147.0439 87573.71875 154.662796 2913.330078 154.677597 3422.780029 162.135803 1816.140015 164.224792 1355.01001 186.150803 1375.699951 207.915604 1768.869995 282.435913 1418.849976 288.158813 13484.44043 288.638885 1708.73999 301.620087 1573.290039 335.793488 1790.839966 444.13031 1705.040039 449.695587 1382.599976 450.212494 412706.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013935981 PEPMASS=450.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine 4'-glucoside_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1C(OC(CO)C(O)C1O)Oc1ccc(/C=C/C(=O)OC[C@@H]2CCN3CCC[C@@H]32)cc1 INCHI=InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18?,20?,21?,22?,23?/m0/s1 INCHIAUX=VRWXOVDCMDXQDO-UNYUKRDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935981 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935981 SCANS=2200 52.916801 2847.949951 52.917999 2106.459961 52.9189 7314.049805 52.920502 2284.800049 69.033203 4019.649902 70.065002 1191.670044 85.028099 2387.120117 96.080597 3043.439941 97.028397 2061.899902 119.048897 12403.089844 122.096199 48821.070312 124.1119 214038.953125 127.038902 6310.399902 140.106796 12899.030273 142.122498 725329.375 147.0439 1591946.5 154.662003 4141.990234 154.677795 2221.790039 165.054306 3968.100098 288.15979 115721.539062 291.086914 799.929993 450.213501 56216.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013935982 PEPMASS=450.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine 4'-glucoside_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1C(OC(CO)C(O)C1O)Oc1ccc(/C=C/C(=O)OC[C@@H]2CCN3CCC[C@@H]32)cc1 INCHI=InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18?,20?,21?,22?,23?/m0/s1 INCHIAUX=VRWXOVDCMDXQDO-UNYUKRDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935982 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935982 SCANS=2201 44.0495 1056.73999 52.917301 10009.969727 52.918301 12242.620117 52.9193 7771.629883 52.9202 2618.050049 55.0541 14239.919922 65.039001 672.190002 68.0495 757.299988 69.033302 8661.5 70.065002 25031.009766 81.069702 3593.409912 82.065002 2389.97998 83.072998 1549.890015 85.028297 7151.589844 91.0541 17383.279297 96.075203 599.409973 96.080597 33918.171875 97.028397 4213.490234 109.088799 1745.72998 119.0401 664.580017 119.049103 116959.296875 122.096397 60505.039062 124.112 532826.8125 127.0392 3699.179932 140.106903 21396.300781 142.122696 697339.875 146.6035 2452.0 147.044098 2656957.0 147.485992 2674.060059 148.047607 592.140015 154.662201 3572.149902 154.677002 1706.589966 165.054703 700.640015 288.160004 64655.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013935983 PEPMASS=450.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine 4'-glucoside_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1C(OC(CO)C(O)C1O)Oc1ccc(/C=C/C(=O)OC[C@@H]2CCN3CCC[C@@H]32)cc1 INCHI=InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18?,20?,21?,22?,23?/m0/s1 INCHIAUX=VRWXOVDCMDXQDO-UNYUKRDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935983 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935983 SCANS=2202 44.049301 4410.790039 52.917301 8062.379883 52.9184 16461.179688 52.9198 7560.080078 53.038502 1522.209961 55.054001 53203.601562 61.028099 858.190002 65.038498 6483.569824 67.0541 1249.430054 68.049301 4328.129883 69.033203 8352.610352 70.064903 78845.757812 79.054001 4212.359863 80.049202 2308.179932 81.033096 930.210022 81.069603 10927.599609 82.064903 7906.049805 83.072701 7567.759766 85.028198 8067.470215 91.048401 1423.51001 91.054001 124039.632812 94.065102 2575.419922 95.085297 3779.929932 96.074402 1560.23999 96.080498 85747.59375 97.028297 6592.720215 108.080597 3579.389893 109.027901 1493.0 109.088501 10681.410156 119.049004 547896.0625 122.096298 66218.757812 124.1119 479357.59375 140.106903 14102.169922 142.122604 460031.125 146.603302 2764.27002 147.044006 2136567.25 147.487396 2955.639893 154.662506 1511.430054 154.677994 2694.300049 288.159485 6466.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013935984 PEPMASS=450.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine 4'-glucoside_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1C(OC(CO)C(O)C1O)Oc1ccc(/C=C/C(=O)OC[C@@H]2CCN3CCC[C@@H]32)cc1 INCHI=InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18?,20?,21?,22?,23?/m0/s1 INCHIAUX=VRWXOVDCMDXQDO-UNYUKRDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935984 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935984 SCANS=2203 52.9179 19952.609375 52.919399 11298.019531 55.054001 90749.859375 65.038399 28717.849609 70.064903 110129.09375 81.069603 13042.339844 82.064903 13179.240234 83.072701 13103.129883 91.054001 427837.3125 96.080498 105825.25 108.080498 11253.349609 109.088402 18297.179688 119.048897 1021592.4375 122.096298 58910.648438 124.1119 274803.78125 142.122498 270940.90625 147.044006 1123265.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935985 PEPMASS=450.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thesinine 4'-glucoside_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1C(OC(CO)C(O)C1O)Oc1ccc(/C=C/C(=O)OC[C@@H]2CCN3CCC[C@@H]32)cc1 INCHI=InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18?,20?,21?,22?,23?/m0/s1 INCHIAUX=VRWXOVDCMDXQDO-UNYUKRDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935985 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935985 SCANS=2204 44.0494 9805.830078 52.9175 14428.929688 52.919399 16810.919922 53.038399 8566.870117 55.0541 104412.109375 65.038399 79299.15625 67.054001 10019.240234 68.049301 9796.219727 69.033401 9051.429688 70.065002 113396.179688 79.0541 11357.129883 80.049301 10529.719727 81.069702 10790.280273 82.065002 15671.889648 83.0728 15938.030273 91.0541 838290.25 94.065002 10566.139648 96.080704 103329.109375 108.080704 22852.330078 109.0886 18622.480469 119.049103 1011287.75 122.096397 45750.398438 124.112 139335.328125 142.122696 153101.890625 147.044098 420304.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013935986 PEPMASS=450.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thesinine 4'-glucoside_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1C(OC(CO)C(O)C1O)Oc1ccc(/C=C/C(=O)OC[C@@H]2CCN3CCC[C@@H]32)cc1 INCHI=InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18?,20?,21?,22?,23?/m0/s1 INCHIAUX=VRWXOVDCMDXQDO-UNYUKRDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935986 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935986 SCANS=2205 65.0383 74899.757812 70.064796 76374.210938 91.053902 558378.3125 96.080498 81010.25 108.080498 16244.05957 119.048897 633763.4375 122.0961 66374.257812 124.111801 409629.3125 140.106796 16751.039062 142.122406 603486.4375 147.0439 2253265.25 147.703293 13527.280273 288.159607 175986.75 450.212494 90173.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013935987 PEPMASS=286.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@H]21)C(C)C INCHI=InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1 INCHIAUX=BWQSLRZZOVFVHJ-OSFYFWSMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935987 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935987 SCANS=2206 40.7854 1670.880005 42.153099 1421.209961 46.101601 1523.310059 52.917702 18651.210938 52.9193 22933.580078 53.082802 1382.01001 54.959702 1671.170044 62.645401 1530.670044 78.449203 1680.390015 84.802399 1353.430054 88.483498 1716.800049 88.796501 1491.449951 124.102699 1954.780029 124.111801 139573.703125 136.820999 1640.599976 142.122498 156893.5 154.676605 2176.820068 190.732803 1916.319946 216.988907 1520.839966 233.273697 1373.439941 239.750595 2009.439941 242.175293 20467.669922 246.103394 1611.719971 251.426697 1729.72998 268.190491 3216.709961 285.008301 3673.449951 286.201508 6226564.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935988 PEPMASS=286.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@H]21)C(C)C INCHI=InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1 INCHIAUX=BWQSLRZZOVFVHJ-OSFYFWSMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935988 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935988 SCANS=2207 70.065102 18088.720703 73.064598 30663.080078 84.080597 29650.939453 96.080704 37024.140625 122.096397 25688.509766 124.112 2101669.25 125.119904 79566.148438 142.122696 2325355.5 242.1754 126666.117188 268.191193 65000.351562 286.201813 1698718.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935989 PEPMASS=286.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@H]21)C(C)C INCHI=InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1 INCHIAUX=BWQSLRZZOVFVHJ-OSFYFWSMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935989 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935989 SCANS=2208 41.038601 7478.580078 43.0177 56300.738281 43.0541 10634.379883 44.0494 13107.259766 52.917099 6391.75 52.9188 19496.960938 55.0541 94039.25 68.049301 40843.980469 69.057198 6341.109863 70.064903 142982.484375 71.085403 20465.390625 73.064598 97243.46875 79.054001 8507.660156 81.069702 38057.398438 82.064903 105337.789062 83.048897 8674.320312 83.072701 28996.410156 84.080597 160618.6875 95.085297 10097.709961 96.080597 244537.140625 97.088402 25604.179688 99.080299 10109.570312 109.088501 23532.300781 117.090897 7968.640137 122.096397 120343.398438 124.112 2717439.25 125.119797 163867.109375 126.127602 9772.620117 140.106995 13872.950195 142.122604 4798880.0 170.117599 12995.700195 180.174805 11749.110352 196.169693 24348.439453 224.164902 6656.439941 242.1754 54942.851562 268.191315 28677.330078 286.201904 163667.625 END IONS BEGIN IONS TITLE=CCMSLIB00013935990 PEPMASS=286.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@H]21)C(C)C INCHI=InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1 INCHIAUX=BWQSLRZZOVFVHJ-OSFYFWSMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935990 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935990 SCANS=2209 41.038502 14939.860352 42.033699 6135.02002 43.0177 87883.632812 43.0541 15231.05957 44.0494 41350.371094 52.9174 6831.330078 52.918598 15138.959961 52.919998 5113.290039 53.038502 8027.160156 55.0541 239596.859375 56.0494 7047.939941 67.054001 25230.570312 68.049301 74539.703125 69.057198 7838.490234 69.069702 7577.879883 70.064903 345223.71875 71.085297 13541.820312 73.064598 85631.601562 79.054001 26887.150391 80.049301 12413.620117 81.069702 68351.507812 82.064903 247235.265625 83.048897 8570.339844 83.0728 58736.058594 84.080597 237773.59375 93.069702 12811.549805 94.065002 11240.599609 95.085297 43607.660156 96.080597 522307.46875 97.088501 28423.119141 100.0755 19033.960938 107.085602 5461.649902 108.080704 26407.460938 109.088501 91446.296875 110.096298 5515.259766 122.096397 183535.9375 124.112 1491008.375 125.119797 59623.039062 140.106995 22304.189453 142.122696 4542007.5 170.117401 5998.509766 196.1698 9386.55957 END IONS BEGIN IONS TITLE=CCMSLIB00013935991 PEPMASS=286.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@H]21)C(C)C INCHI=InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1 INCHIAUX=BWQSLRZZOVFVHJ-OSFYFWSMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935991 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935991 SCANS=2210 41.038399 24501.589844 42.033699 17299.810547 43.0177 96232.742188 43.0541 14396.320312 44.049301 84088.476562 52.9174 9299.160156 52.918598 10315.870117 53.038399 17886.660156 55.054001 335140.03125 56.049301 13217.400391 67.054001 91209.1875 68.049202 95172.40625 69.057098 12584.700195 69.069603 18400.830078 70.064903 494267.90625 73.064499 45002.289062 79.054001 51912.75 80.049202 31169.550781 81.057098 16936.019531 81.069603 71633.0 82.064796 328815.375 83.072701 92388.679688 84.080498 226534.375 91.054001 15181.790039 93.069603 31100.339844 94.064903 34471.570312 95.085297 90950.203125 96.080498 719706.3125 97.088303 19504.869141 100.075401 49635.738281 108.080498 98661.78125 109.088402 182667.96875 122.096199 213960.765625 124.1119 942939.3125 125.119698 9460.19043 140.106796 24704.599609 142.122498 2870287.25 END IONS BEGIN IONS TITLE=CCMSLIB00013935992 PEPMASS=286.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@H]21)C(C)C INCHI=InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1 INCHIAUX=BWQSLRZZOVFVHJ-OSFYFWSMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935992 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935992 SCANS=2211 41.038502 38947.171875 43.0177 97411.40625 44.049301 124926.96875 55.0541 364756.65625 67.0541 186856.421875 68.049301 124593.320312 70.065002 592240.9375 79.0541 72849.679688 80.049301 63511.960938 81.057198 36026.480469 81.069702 67608.84375 82.065002 388665.46875 83.0728 108175.007812 84.080597 194414.703125 93.069801 44394.0 94.065002 63989.429688 95.085403 106404.40625 96.080704 731962.75 100.0756 67371.53125 108.080704 218872.59375 109.0886 212913.703125 122.096397 181083.6875 124.112 594258.3125 142.122696 1331070.5 END IONS BEGIN IONS TITLE=CCMSLIB00013935993 PEPMASS=286.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trachelanthamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CCN2CCC[C@H]21)C(C)C INCHI=InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1 INCHIAUX=BWQSLRZZOVFVHJ-OSFYFWSMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935993 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935993 SCANS=2212 53.038399 29698.669922 55.054001 261767.390625 56.049301 15312.129883 65.0383 20304.910156 67.041397 22210.320312 67.054001 125387.992188 68.049202 126688.90625 69.056999 22775.570312 69.069603 16898.109375 70.064903 477857.59375 73.064499 55845.128906 77.0383 18488.650391 79.054001 55842.210938 80.049202 77065.429688 81.056999 28956.369141 81.069603 58312.679688 82.064796 355751.28125 83.072701 82753.398438 84.080498 203690.5625 91.054001 24092.640625 93.069702 27017.810547 94.064903 54037.160156 95.048897 19764.320312 95.085297 60567.800781 96.080498 591855.25 97.088303 19849.169922 100.0755 37618.730469 108.080597 201502.0625 109.088402 136311.3125 122.096298 184260.34375 124.1119 1566537.75 125.119698 72660.6875 140.106903 22619.769531 142.122498 3782972.25 242.175201 30321.679688 268.190887 20362.109375 286.201813 109569.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013935994 PEPMASS=302.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@@H]12)C(C)C INCHI=InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+,16?/m1/s1 INCHIAUX=DLNWZIVYKQXLTN-OVEUVTGNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935994 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935994 SCANS=2213 42.462799 1586.72998 42.629101 1593.170044 47.5937 1533.030029 47.837299 1951.469971 50.025002 2137.040039 51.130501 1763.73999 52.9175 13867.040039 52.9189 20649.300781 52.919998 6515.089844 53.124001 1634.790039 56.183399 1151.77002 58.2924 1145.48999 61.760899 1506.219971 62.944302 1712.579956 63.070301 1519.089966 64.192001 1549.109985 64.452904 1572.430054 66.411598 1723.52002 69.101097 1908.650024 71.971802 1584.560059 72.056198 1692.920044 93.472397 1516.060059 97.057899 2363.469971 99.296402 1903.890015 103.039001 2529.25 104.6241 1109.150024 106.675201 2049.040039 108.006699 1672.319946 111.656403 1483.01001 122.753601 1494.47998 124.112801 3513.48999 125.824898 1890.26001 140.106598 4586.779785 141.601501 1209.180054 142.833893 1724.160034 154.675995 1118.48999 155.048798 1244.319946 158.117599 597093.6875 158.132401 5891.549805 165.7034 1617.140015 171.107101 2319.98999 179.746902 2357.570068 180.972595 1556.709961 224.895004 2680.969971 266.417389 1923.52002 280.487488 1600.969971 284.186493 1966.849976 302.196289 5402625.5 303.502594 2410.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013935995 PEPMASS=302.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@@H]12)C(C)C INCHI=InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+,16?/m1/s1 INCHIAUX=DLNWZIVYKQXLTN-OVEUVTGNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935995 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935995 SCANS=2214 52.917702 7825.209961 73.064796 12305.709961 83.073196 16160.990234 84.080704 19779.189453 109.088699 7971.430176 110.096497 23772.720703 122.096497 58098.390625 124.112198 134566.234375 140.107101 77112.953125 141.115005 42571.230469 142.122803 15284.360352 158.117706 5591436.0 252.159897 9419.089844 258.17041 58526.851562 284.185913 24929.699219 302.196594 1211005.375 END IONS BEGIN IONS TITLE=CCMSLIB00013935996 PEPMASS=302.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@@H]12)C(C)C INCHI=InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+,16?/m1/s1 INCHIAUX=DLNWZIVYKQXLTN-OVEUVTGNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935996 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935996 SCANS=2215 43.0177 24727.009766 43.054199 4944.439941 52.917301 5082.950195 52.9179 5422.120117 52.918999 10964.269531 52.919899 4396.370117 55.041698 4357.02002 55.0541 13252.120117 70.065002 11788.450195 71.085403 5547.799805 73.064598 47636.96875 81.069901 7318.77002 82.065201 15282.259766 83.0728 199620.875 84.080597 286474.9375 86.059898 3832.530029 94.065002 4525.430176 96.080597 15877.730469 97.088501 45983.601562 100.0756 9368.370117 108.080803 11661.700195 109.0886 19879.669922 110.096397 167413.046875 112.075798 4878.970215 113.083298 8129.97998 122.096397 133793.65625 123.104301 13466.709961 124.112099 646032.5625 140.107101 313303.96875 141.114899 414161.0625 142.122696 28982.179688 157.627106 9753.849609 158.117706 7335433.5 158.610901 9505.049805 252.160294 8836.650391 258.170807 26529.189453 284.185791 8245.179688 302.197296 79948.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013935997 PEPMASS=302.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@@H]12)C(C)C INCHI=InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+,16?/m1/s1 INCHIAUX=DLNWZIVYKQXLTN-OVEUVTGNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935997 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935997 SCANS=2216 43.0177 47654.378906 52.919102 16338.160156 55.0415 29208.619141 55.054001 46088.371094 68.049301 17387.449219 70.064903 54755.941406 73.064598 47483.769531 81.069702 16483.119141 82.065002 68745.929688 83.072701 1001060.4375 84.080597 899863.8125 86.059799 9520.070312 94.065002 13778.620117 95.072701 10718.150391 96.080597 64587.21875 97.088501 190611.546875 99.067802 10574.5 100.0756 16714.980469 108.080704 25101.25 109.0886 21685.679688 110.096298 597784.5 112.0756 19975.929688 113.083397 35940.769531 122.096397 165707.015625 123.104301 16213.490234 124.112099 963737.75 140.107101 775216.625 141.114899 732809.75 142.122696 23691.970703 158.117706 4036834.75 END IONS BEGIN IONS TITLE=CCMSLIB00013935998 PEPMASS=302.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@@H]12)C(C)C INCHI=InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+,16?/m1/s1 INCHIAUX=DLNWZIVYKQXLTN-OVEUVTGNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935998 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935998 SCANS=2217 43.017799 50281.570312 55.041599 106348.257812 55.0541 122168.773438 68.0494 56755.820312 70.065002 118565.476562 82.065102 197563.953125 83.072899 2026655.0 84.080704 1002864.0 96.080803 147168.34375 97.0886 297126.9375 108.080902 41450.0 110.096497 910148.5 113.083603 53823.039062 122.096603 216910.6875 124.112297 836228.5625 140.1073 893222.25 141.115097 444874.09375 158.117996 1338248.875 END IONS BEGIN IONS TITLE=CCMSLIB00013935999 PEPMASS=302.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trachelanthamine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@@H]12)C(C)C INCHI=InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+,16?/m1/s1 INCHIAUX=DLNWZIVYKQXLTN-OVEUVTGNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013935999 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013935999 SCANS=2218 43.0177 52705.320312 54.0336 62919.980469 55.0415 260687.40625 55.054001 202693.015625 68.049301 140327.984375 70.064903 164215.671875 82.065002 381149.9375 83.0728 2482762.75 84.080597 702848.0 94.065002 63132.460938 96.080597 204795.125 97.088501 245051.265625 108.080704 61865.410156 109.088501 52495.558594 110.096298 811812.6875 113.083397 39311.191406 122.096397 239337.1875 124.112 543697.5 140.106995 639786.5 141.114807 146863.03125 158.117706 304239.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013936000 PEPMASS=302.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trachelanthamine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](O)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@@H]12)C(C)C INCHI=InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+,16?/m1/s1 INCHIAUX=DLNWZIVYKQXLTN-OVEUVTGNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936000 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936000 SCANS=2219 54.0336 81656.257812 55.041401 233280.625 55.054001 116651.820312 67.054001 14565.879883 68.049301 106245.15625 69.057098 18086.800781 70.064903 106502.523438 73.064598 26704.339844 80.049301 37985.269531 81.069702 17583.300781 82.064903 301355.1875 83.072701 1417284.625 84.080597 599119.5 94.065002 53411.628906 96.080597 129558.789062 97.088402 159200.8125 108.080704 76165.757812 109.088501 48454.339844 110.096298 532661.5 112.0756 20969.349609 113.083397 29364.5 120.080704 21996.330078 122.096397 212588.75 124.112 670977.375 140.106995 623576.0625 141.114807 450083.6875 142.122696 19951.449219 147.700699 23536.550781 158.117706 4142463.5 258.17099 17511.140625 302.197815 80472.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013936001 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@H]32 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936001 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936001 SCANS=2220 52.917599 25922.039062 52.919601 18929.689453 120.080399 30333.230469 121.088303 7793.700195 138.091293 5931.910156 154.676697 3626.929932 210.113098 5386.279785 222.148697 34976.921875 223.119598 7741.109863 265.167603 13468.209961 308.185486 10432.94043 354.191315 2184250.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936002 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@H]32 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936002 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936002 SCANS=2221 43.017899 3881.550049 52.917099 3571.560059 52.919399 5087.220215 57.069901 5060.009766 67.041603 2994.689941 68.0494 2604.97998 80.0495 3054.870117 82.0653 2590.870117 83.049698 1655.660034 85.064697 3704.370117 93.07 1650.650024 94.065102 64092.28125 95.072899 22083.089844 96.080803 4251.77002 105.069603 962.929993 106.065102 12044.759766 108.080803 7739.169922 109.065201 1412.23999 110.060097 5912.089844 120.080803 278000.28125 121.0886 394917.4375 122.096397 106919.828125 122.105103 1278.209961 123.1045 2121.659912 127.075302 3340.929932 136.075699 15470.769531 136.112198 4937.740234 138.0914 79355.421875 139.099197 24541.339844 140.106995 11280.540039 146.096497 4881.040039 148.112305 17326.240234 153.078598 18762.210938 154.662704 814.450012 154.676895 2009.660034 156.102295 5264.470215 164.107101 186206.765625 166.086304 4922.839844 174.091293 3894.600098 180.102005 67354.320312 181.109695 3404.52002 182.117706 20246.490234 184.096893 10566.879883 192.102005 23756.630859 208.097198 9288.429688 208.132996 4350.810059 210.112701 104975.398438 212.128296 2376.820068 222.149094 677816.75 223.120407 250912.84375 228.123306 21282.929688 250.143997 19794.269531 252.123001 1582.530029 264.15921 1262.420044 265.167603 79483.84375 266.175293 63139.851562 270.134094 1282.310059 282.170197 7878.569824 308.186005 125691.53125 326.197205 4064.629883 336.180298 1843.280029 354.191498 580623.375 END IONS BEGIN IONS TITLE=CCMSLIB00013936003 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@H]32 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936003 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936003 SCANS=2222 67.041496 60563.671875 94.065002 280195.71875 95.0728 187313.28125 120.080704 1073827.625 121.0886 1219030.75 122.096397 398641.71875 138.0914 200368.3125 139.099197 128760.171875 164.107101 299047.03125 180.102005 157422.40625 208.097 72658.84375 222.149002 1094464.25 223.120407 207776.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013936004 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@H]32 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936004 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936004 SCANS=2223 43.0177 61643.359375 57.069698 42924.160156 67.041496 179664.0 67.0541 45808.371094 68.049301 101339.296875 79.0541 44555.691406 80.049301 161129.953125 82.065002 91805.992188 83.049004 237589.625 91.0541 48570.890625 93.057198 66373.1875 93.069801 73868.5 94.065002 576174.5 95.049103 45300.238281 95.0728 304609.59375 96.080704 120742.351562 105.069801 47032.519531 106.065102 94098.367188 108.080704 55340.570312 110.059998 31159.949219 120.080803 1550420.625 121.0886 675168.5 122.096397 599581.5 138.0914 240375.59375 139.099197 157150.921875 140.106995 96941.609375 156.102005 78850.953125 164.107101 79173.257812 180.102097 64989.160156 208.097107 119173.710938 222.1492 458513.6875 250.144196 30860.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013936005 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@H]32 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936005 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936005 SCANS=2224 43.0177 83403.242188 55.0541 54257.628906 57.069698 39337.820312 67.041496 258237.046875 67.0541 120826.0625 68.049301 171873.625 77.038399 34237.210938 79.0541 88002.5625 80.049301 292106.5 81.057198 31485.300781 82.065002 134817.609375 83.049004 311863.6875 86.059898 29023.269531 91.0541 105206.601562 93.057198 89400.8125 93.069801 99872.523438 94.065002 871201.0 95.049004 95151.46875 95.0728 268076.5 95.085197 29063.199219 96.080704 190691.546875 103.0541 50349.808594 105.069801 75038.609375 106.065102 98056.117188 107.072899 50558.820312 108.080704 61416.648438 110.059998 37814.320312 118.065102 45471.078125 120.080803 1354109.625 121.0886 171986.109375 122.096397 483301.875 138.0914 135614.6875 139.099197 75047.96875 140.106995 96475.992188 156.102097 70101.210938 208.097107 67899.0625 222.1492 71891.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013936006 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@H]32 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936006 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936006 SCANS=2225 43.017799 89084.421875 53.038502 41904.011719 55.054199 77153.53125 57.069801 27238.470703 65.038498 50704.238281 67.041603 269960.375 67.054199 183032.234375 68.0494 200886.71875 69.033401 27493.310547 77.038498 60370.46875 79.054199 117588.710938 80.0494 369178.9375 81.057297 48400.609375 81.069801 25314.220703 82.065102 144660.734375 83.049103 206600.390625 86.059998 30873.599609 91.054298 145837.921875 92.0495 29771.609375 93.057404 94882.046875 93.069901 92577.367188 94.065201 982399.9375 95.049202 139705.40625 95.072998 176207.484375 95.085403 22475.589844 96.044403 39147.078125 96.080803 176709.40625 103.054298 56138.441406 105.057404 24744.210938 105.07 65891.898438 106.065201 87601.367188 107.073097 57463.929688 108.080902 60099.601562 110.060204 51747.359375 118.0653 55514.289062 120.080902 894762.4375 121.088799 34557.390625 122.096603 222044.265625 138.091705 49700.488281 139.099396 20616.660156 140.1073 52508.140625 156.102295 44086.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013936007 PEPMASS=354.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trichodesmine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@H]32 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936007 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936007 SCANS=2226 55.0541 35945.191406 65.038498 44280.769531 67.041603 193853.0625 67.0541 111523.15625 68.0494 145056.265625 77.038498 64264.449219 79.0541 74352.953125 80.0494 266678.53125 81.057198 33063.371094 82.065102 103615.226562 83.049103 157444.34375 91.054199 99509.671875 93.057198 82618.53125 93.069801 64373.660156 94.065102 743436.625 95.049103 96103.976562 95.072899 194713.015625 96.080704 109677.429688 103.054199 37214.078125 105.069901 43353.019531 106.065102 90908.117188 107.072899 34948.300781 108.080803 55562.941406 110.060097 48680.21875 118.065201 43191.179688 120.080803 1121759.0 121.0886 552332.25 122.096397 381201.25 138.0914 153497.484375 139.099304 95635.242188 140.107101 67689.15625 156.102097 60166.160156 164.107193 153731.515625 180.102097 92684.132812 208.097107 105106.203125 210.112701 35425.238281 222.1492 871417.4375 223.120499 169236.84375 250.144196 59854.28125 266.175598 52662.109375 308.18631 106674.242188 354.191711 166605.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013936008 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@@H]23 INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(20)26-12-6-8-19(24)7-5-11(14(12)19)9-25-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=GHXSYXQURAMQQE-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936008 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936008 SCANS=2227 52.9175 17201.320312 52.919399 26274.5 65.011398 1281.359985 67.518799 1200.900024 72.329697 1311.699951 72.447098 1522.319946 91.790398 1226.719971 137.083099 12597.889648 154.676498 2927.290039 238.144104 7566.379883 320.470093 1408.160034 324.179596 1385.050049 370.186096 1329876.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936009 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@@H]23 INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(20)26-12-6-8-19(24)7-5-11(14(12)19)9-25-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=GHXSYXQURAMQQE-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936009 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936009 SCANS=2228 94.065002 23525.869141 108.080597 19374.839844 118.065102 35998.398438 119.072899 62282.910156 120.080704 134332.390625 136.075699 44872.148438 137.083496 656350.5 138.091293 34117.371094 154.086197 23403.550781 183.089005 24886.320312 209.104706 36798.148438 226.107498 15334.379883 238.143906 201299.9375 239.115402 54802.121094 264.159698 44742.148438 281.162415 40238.859375 324.181 60703.53125 370.18631 425681.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013936010 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@@H]23 INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(20)26-12-6-8-19(24)7-5-11(14(12)19)9-25-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=GHXSYXQURAMQQE-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936010 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936010 SCANS=2229 43.0177 25604.460938 57.069698 21351.480469 68.049202 38886.148438 79.054001 33831.46875 80.049202 38303.628906 81.069702 74716.71875 82.0411 39949.078125 82.064903 38181.078125 83.048897 128358.773438 84.044197 32887.121094 91.054001 21446.640625 93.057098 80113.523438 93.069603 25757.939453 94.064903 179014.40625 95.0728 76576.0 96.044197 24650.539062 106.065002 34864.769531 107.085403 23246.160156 108.080597 151726.859375 109.064598 36163.949219 109.088402 24152.220703 110.059898 26773.5 111.067703 44373.488281 112.0755 25341.570312 118.065002 108734.609375 119.0728 194107.203125 120.080597 472857.90625 121.088402 44585.230469 136.075699 215186.953125 137.083405 1466453.375 138.091202 140060.953125 154.086304 71831.171875 155.093994 51140.789062 172.096893 27097.019531 183.089096 46608.878906 185.117294 31150.339844 209.104797 30633.820312 238.143997 320365.8125 239.115402 35588.910156 264.159912 76948.289062 324.181091 32169.380859 370.186615 36233.488281 END IONS BEGIN IONS TITLE=CCMSLIB00013936011 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@@H]23 INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(20)26-12-6-8-19(24)7-5-11(14(12)19)9-25-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=GHXSYXQURAMQQE-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936011 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936011 SCANS=2230 43.0177 61529.300781 55.0541 30277.5 57.069698 46908.980469 67.0541 37409.050781 68.049301 74720.132812 79.0541 85715.351562 80.049301 113716.203125 81.057198 28157.210938 81.069702 132016.359375 82.041199 70676.257812 82.065002 73980.679688 83.049004 248713.375 84.044296 60855.128906 91.0541 73395.492188 93.057198 173210.234375 93.069702 49923.960938 94.065002 417188.5 95.049004 42752.660156 95.0728 143219.875 96.044296 41700.738281 106.065102 89914.1875 107.085503 34569.390625 108.080704 285631.40625 109.064697 43566.308594 110.059998 47212.578125 111.067802 41855.679688 112.0756 45580.328125 118.065102 163132.84375 119.072899 206842.796875 120.080704 564211.875 121.088501 86260.15625 122.059998 28344.570312 136.075699 343222.75 137.083603 648218.5 138.091293 147985.546875 143.106705 58346.910156 154.086395 63023.851562 155.094193 42399.53125 172.097 39642.980469 185.117401 39466.960938 238.144104 107594.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013936012 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@@H]23 INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(20)26-12-6-8-19(24)7-5-11(14(12)19)9-25-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=GHXSYXQURAMQQE-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936012 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936012 SCANS=2231 43.0177 83469.023438 55.054001 54578.171875 57.069698 61867.210938 67.054001 73775.84375 68.049202 90676.289062 79.054001 124135.5 80.049202 212344.59375 81.069603 101942.421875 82.0411 64273.058594 82.064903 81265.820312 83.048897 231485.078125 84.044098 59571.25 91.054001 135638.4375 93.057098 217993.234375 93.069603 56966.21875 94.064903 565613.75 95.048897 79842.75 95.072701 137388.484375 96.044197 45529.691406 106.064903 122026.65625 108.080597 267391.9375 110.059799 50662.070312 111.067703 38333.25 112.0755 39567.378906 118.065002 221645.875 119.0728 131642.71875 120.080597 425142.625 121.088402 60409.160156 136.075607 294173.96875 137.083405 141724.8125 138.091202 89866.492188 143.106598 43100.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013936013 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichodesmine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@@H]23 INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(20)26-12-6-8-19(24)7-5-11(14(12)19)9-25-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=GHXSYXQURAMQQE-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936013 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936013 SCANS=2232 43.0177 91238.710938 53.038399 40212.738281 55.0541 66269.59375 57.069698 55892.480469 65.038399 52626.101562 66.046303 25621.630859 67.041496 48684.519531 67.0541 97532.0 68.049301 85751.476562 77.038498 45249.570312 79.0541 121313.3125 80.049301 303353.25 81.069702 57175.398438 82.041199 38382.429688 82.065002 69563.546875 83.049004 153978.6875 84.044296 47523.121094 85.028297 28554.029297 91.0541 169035.84375 92.0494 51273.78125 93.057198 201700.71875 93.069702 42209.089844 94.065002 547937.875 95.049004 109758.023438 95.0728 94468.101562 96.044296 46612.261719 103.0541 28747.759766 106.065102 120901.257812 108.080704 180928.953125 110.059998 48683.03125 111.067802 32588.519531 117.057297 29282.740234 118.065102 231369.0 119.072998 71456.257812 120.080803 256006.84375 136.075806 180189.4375 137.083603 23972.050781 138.091507 39694.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013936014 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trichodesmine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@H](C(C)C)[C@@]1(C)O)[C@@H]23 INCHI=InChI=1S/C18H27NO7/c1-10(2)13-15(20)26-12-6-8-19(24)7-5-11(14(12)19)9-25-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+,19?/m1/s1 INCHIAUX=GHXSYXQURAMQQE-ICUBLQGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936014 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936014 SCANS=2233 55.0541 29343.240234 57.069698 28856.070312 65.038399 39307.128906 67.041496 31015.419922 67.0541 54241.800781 68.049301 59891.070312 77.038399 36543.648438 79.0541 76736.851562 80.049301 194300.953125 81.069702 64939.800781 82.041199 39221.25 82.065002 51976.289062 83.049004 139150.078125 84.044197 38729.519531 91.0541 107589.171875 92.0494 35355.519531 93.057198 145974.09375 93.069702 33108.988281 94.065002 363330.90625 95.049004 60592.078125 95.0728 82091.039062 96.044296 37832.421875 106.065002 81334.3125 108.080704 171408.375 110.059998 38199.71875 111.067802 36669.53125 118.065102 177334.359375 119.072899 130973.273438 120.080704 365819.15625 121.088501 44069.589844 136.075699 216204.90625 137.083496 633005.9375 138.091293 94703.6875 154.086304 45243.488281 155.094101 30971.339844 172.096893 29635.640625 183.089096 26020.519531 238.143997 275223.5 239.115494 37602.210938 264.15979 83859.039062 324.180908 85263.773438 370.186401 215195.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013936015 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)/C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-FXGRWVCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936015 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936015 SCANS=2234 43.2677 1651.290039 46.837898 1397.959961 47.843201 1509.569946 47.982899 1414.079956 48.930801 1359.589966 51.066898 1314.400024 52.9174 2255.860107 52.918301 26897.650391 52.919601 12867.049805 53.757301 1233.800049 60.112202 1246.140015 60.381302 1353.540039 61.534401 1443.540039 78.3125 1455.719971 79.082497 1258.130005 80.681198 1526.829956 112.5047 1259.949951 120.080399 54914.160156 122.831398 1496.170044 128.467194 1431.290039 133.242096 1383.290039 134.008301 1420.160034 137.477203 1708.609985 138.091095 9200.549805 142.229797 2069.469971 154.676102 2572.48999 157.628494 1244.439941 201.544601 1510.910034 243.206894 1301.27002 277.793091 1320.51001 302.037292 1470.050049 305.703613 1353.170044 352.175415 2041347.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936016 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)/C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-FXGRWVCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936016 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936016 SCANS=2235 93.069397 47138.320312 94.064697 94089.6875 96.080299 29632.820312 120.080399 702612.5 122.096001 58346.738281 138.090897 333460.59375 151.074997 31842.449219 324.180389 41871.210938 352.175507 790502.0 END IONS BEGIN IONS TITLE=CCMSLIB00013936017 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)/C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-FXGRWVCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936017 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936017 SCANS=2236 67.0541 92015.609375 68.0494 63613.808594 77.038498 31845.160156 79.0541 64787.179688 80.049301 113239.90625 81.069801 61971.671875 82.065002 55131.691406 91.0541 157925.828125 93.069801 261529.5625 94.065002 455682.96875 95.049004 59005.191406 95.085403 121791.382812 96.080704 221390.984375 103.0541 131500.78125 105.069801 54502.320312 107.085503 31088.099609 108.080704 106666.171875 109.064697 38953.820312 110.059998 35225.109375 110.096397 83985.84375 118.065102 106416.75 120.080704 1396516.5 121.064796 30741.660156 121.0886 47168.378906 122.096397 203262.4375 123.080399 160453.375 138.0914 848280.8125 140.106995 45162.910156 151.075394 125279.289062 169.085999 52110.550781 220.133408 44626.019531 276.15979 40378.441406 324.180908 69094.148438 352.175812 122046.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013936018 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)/C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-FXGRWVCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936018 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936018 SCANS=2237 43.0177 33646.601562 53.038399 40743.78125 55.054001 62742.378906 65.038399 35588.359375 67.054001 267655.5 68.049301 125528.25 77.038399 76341.609375 79.054001 138179.09375 80.049301 221988.65625 81.057098 46141.308594 81.069603 137928.6875 82.064903 114154.390625 91.0541 313649.15625 92.049301 32431.970703 93.069702 298975.53125 94.065002 601914.75 95.049004 165223.40625 95.085297 232868.25 96.080597 291224.09375 103.0541 166833.9375 105.057198 30085.580078 105.069702 93257.460938 106.065002 43390.0 107.0728 35827.019531 107.085503 29928.099609 108.080597 152519.71875 109.064697 51072.890625 110.059898 53275.460938 110.096298 93360.710938 118.065102 144067.46875 120.080704 800000.25 121.064697 30709.369141 121.088501 37898.898438 122.096397 133579.15625 123.080399 169678.546875 138.091293 406465.875 151.075394 92659.882812 156.102005 31693.900391 220.133606 35956.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013936019 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)/C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-FXGRWVCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936019 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936019 SCANS=2238 43.017601 40235.410156 53.0383 75389.929688 55.054001 106501.296875 65.0383 83174.3125 67.041397 49603.070312 67.053902 387972.6875 68.049202 153526.71875 77.0383 127322.226562 79.054001 189078.34375 80.049202 276406.4375 81.056999 66103.429688 81.069603 142368.984375 82.064796 124266.820312 91.053902 379581.15625 92.049202 40233.351562 93.056999 63963.488281 93.069603 208315.6875 94.064903 537775.0 95.048798 254136.40625 95.085197 178625.046875 96.044098 46447.371094 96.080498 187900.09375 103.054001 141664.90625 105.056999 43563.238281 105.069603 89012.742188 106.064903 61999.410156 107.072701 38738.539062 108.080498 124909.90625 109.064598 34916.78125 110.059799 58470.589844 110.096199 47107.589844 118.064903 130603.898438 120.080498 394241.53125 122.096199 57647.851562 123.0802 68917.726562 138.091202 109543.40625 151.075195 36618.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013936020 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)/C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-FXGRWVCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936020 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936020 SCANS=2239 41.038399 38247.980469 42.0336 25231.539062 43.017601 41393.179688 51.022701 35639.480469 53.0383 104298.046875 55.054001 127242.4375 65.0383 137290.953125 67.041397 73238.5625 67.053902 367811.96875 68.049202 160791.21875 77.0383 166457.796875 79.053902 190980.9375 80.049202 307216.65625 81.056999 64659.980469 81.069603 105913.5625 82.064796 104500.460938 91.053902 370744.71875 92.049202 39526.101562 93.056999 90320.648438 93.069603 110053.09375 94.064903 399347.78125 95.048798 310255.46875 95.085197 82485.398438 96.044098 51926.980469 96.080498 89955.773438 103.054001 98151.703125 105.044502 33282.011719 105.056999 41079.378906 105.069603 56791.449219 106.064903 68587.632812 107.072701 28043.960938 108.080498 94169.703125 110.059799 47511.46875 117.057098 21179.810547 118.064903 111985.757812 120.080498 195241.625 136.0755 25059.140625 138.091202 24940.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013936021 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Usaramine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@@]1(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)/C(C[C@H]1C)=C/C)[C@H]32 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-FXGRWVCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936021 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936021 SCANS=2240 53.038399 61503.789062 55.0541 61910.011719 65.038399 91164.390625 67.041496 50222.160156 67.0541 225891.96875 68.049301 120706.0625 77.038399 129731.453125 79.0541 139826.109375 80.049301 236922.53125 81.057098 41175.511719 81.069702 93017.0 82.065002 88501.1875 91.0541 291518.0 92.049301 34761.460938 93.057198 63174.660156 93.069702 188935.078125 94.065002 440480.34375 95.049004 203135.34375 95.085403 122331.140625 96.044296 33883.0 96.080597 161039.015625 103.0541 119873.710938 105.069801 62593.550781 106.065002 53076.039062 108.080597 106835.617188 110.059898 46206.578125 110.096298 49697.96875 118.065102 120808.976562 120.080704 742262.8125 122.096298 104057.273438 123.080399 95009.796875 138.091293 418554.6875 151.075302 77179.46875 220.133301 44430.910156 276.160309 52926.820312 324.180786 163961.234375 352.175812 472031.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013936022 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@H]3OC(=O)/C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-BEPQMMTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936022 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936022 SCANS=2241 52.9179 19284.0 52.9193 16600.650391 52.9202 3075.840088 118.064697 8109.089844 119.072502 3307.27002 121.088402 6216.410156 154.677002 4911.680176 368.170593 1097970.875 END IONS BEGIN IONS TITLE=CCMSLIB00013936023 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@H]3OC(=O)/C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-BEPQMMTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936023 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936023 SCANS=2242 81.069702 17763.609375 93.057098 28258.009766 94.065002 46140.429688 95.0728 138800.65625 106.065002 52183.140625 108.080597 20639.189453 112.0756 20702.75 118.065002 292430.875 119.0728 265784.5625 120.080597 174856.4375 121.088501 268886.875 122.096298 26553.519531 136.075607 120492.34375 137.083496 29805.25 138.091202 77036.4375 154.086197 75304.1875 220.133301 30731.210938 368.170807 433285.125 END IONS BEGIN IONS TITLE=CCMSLIB00013936024 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@H]3OC(=O)/C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-BEPQMMTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936024 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936024 SCANS=2243 67.054001 22483.240234 79.0541 30581.599609 80.049301 61407.738281 81.069702 81488.429688 91.0541 48796.058594 93.057198 207555.625 93.069603 21687.019531 94.065002 342176.5625 95.0728 375734.75 95.085197 49222.078125 98.059898 28163.609375 106.065002 207117.59375 108.080704 96839.609375 109.064697 30323.400391 109.088501 25418.630859 112.0756 68702.53125 118.065102 625397.625 119.072899 596377.4375 120.080704 602894.625 121.088501 293723.78125 122.096397 103213.296875 123.080399 73803.007812 136.075699 408279.71875 137.083603 65298.648438 138.0914 247697.453125 139.075394 28470.919922 151.075394 52174.851562 154.086395 117807.351562 169.086105 27369.089844 220.133606 35629.261719 368.171814 45337.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013936025 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@H]3OC(=O)/C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-BEPQMMTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936025 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936025 SCANS=2244 53.038502 37021.210938 67.0541 54683.851562 79.0541 63653.058594 80.0494 129356.351562 81.069801 95331.671875 91.054199 88363.390625 93.057297 375564.375 93.069702 34936.171875 94.065102 786754.375 95.072899 245840.0625 95.085403 90964.5 106.065102 226715.671875 108.080803 153440.0625 112.075798 45557.359375 117.057404 35717.46875 118.065201 604219.625 119.072998 402726.0625 120.080803 701400.625 121.088699 69861.90625 122.096497 82943.617188 123.080498 79322.171875 136.075897 446124.21875 138.091507 142080.375 139.0755 45519.988281 151.075607 45100.441406 154.086502 41935.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013936026 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@H]3OC(=O)/C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-BEPQMMTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936026 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936026 SCANS=2245 53.038399 59235.230469 55.0541 49490.21875 65.038399 38240.621094 66.046303 29057.980469 67.041496 47906.21875 67.0541 89383.726562 79.0541 87486.0 80.049301 221604.390625 81.069702 78258.046875 91.0541 133508.0625 92.0494 64908.039062 93.057198 389430.9375 93.069702 39919.0 94.065002 1007406.6875 95.049004 45087.589844 95.0728 104593.140625 95.085403 82575.46875 96.044296 29537.330078 105.069901 28430.939453 106.065102 189220.875 108.080704 154684.453125 110.059998 35179.558594 117.057297 72313.3125 118.065102 553984.375 119.072998 185639.203125 120.080803 589230.9375 122.096397 34085.398438 123.080498 37393.449219 136.075806 310301.46875 138.0914 40914.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013936027 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Usaramine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@H]3OC(=O)/C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-BEPQMMTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936027 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936027 SCANS=2246 53.038399 80005.492188 55.0541 59586.238281 65.038399 71246.320312 66.046204 50345.789062 67.041496 72991.039062 67.0541 120194.03125 77.038399 34130.988281 79.0541 97935.078125 80.049301 319557.125 81.069702 56587.328125 91.0541 168933.625 92.0494 114551.03125 93.057198 317446.8125 93.069702 35103.960938 94.065002 907570.875 95.049004 69019.71875 95.0728 42726.371094 95.085403 43758.878906 96.044296 53859.0 106.065102 143675.421875 108.080704 119847.25 110.059998 60077.03125 117.057297 110308.601562 118.065102 454147.28125 119.072899 74137.507812 120.080704 405919.4375 136.075806 161913.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013936028 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Usaramine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+]12CC[C@H]3OC(=O)/C(C[C@@H](C)[C@](O)(CO)C(=O)OCC(=CC1)[C@H]32)=C/C INCHI=InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-,19?/m1/s1 INCHIAUX=IDIMIWQPUHURPV-BEPQMMTDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936028 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936028 SCANS=2247 53.0383 45210.5 55.054001 29652.759766 65.0383 55378.851562 66.046097 30101.029297 67.041397 43734.96875 67.053902 71072.179688 77.0383 31364.140625 79.053902 66189.546875 80.049202 214598.546875 81.069603 65268.96875 91.053902 125047.578125 92.049202 79821.648438 93.056999 282227.28125 93.069397 28292.689453 94.064796 638883.9375 95.048798 47281.75 95.072601 184366.125 95.085098 52264.828125 96.044098 34889.21875 106.064903 180803.640625 108.080498 109340.84375 110.059799 42172.890625 112.075401 31399.880859 117.057098 85505.359375 118.064903 554645.625 119.072701 330729.96875 120.080498 525128.875 121.088303 131859.4375 122.096199 54970.929688 123.0802 43211.261719 136.0755 322078.09375 137.083298 30794.439453 138.091095 126343.367188 139.075195 22860.699219 151.075195 34387.160156 154.086105 62758.460938 220.133102 29657.679688 340.175995 31763.720703 368.170898 276813.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013936029 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CC[N+]3([O-])C[C@H]2O)OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO7/c1-4-11-7-10(2)18(3,23)17(22)25-9-12-13(20)8-19(24)6-5-14(15(12)19)26-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=QTCRXZRCLRRRCO-LVBFENQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936029 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936029 SCANS=2248 52.917702 24462.419922 52.918999 11968.94043 52.9202 7391.450195 138.091202 20119.910156 154.676193 5028.540039 370.186005 1448605.875 END IONS BEGIN IONS TITLE=CCMSLIB00013936030 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CC[N+]3([O-])C[C@H]2O)OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO7/c1-4-11-7-10(2)18(3,23)17(22)25-9-12-13(20)8-19(24)6-5-14(15(12)19)26-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=QTCRXZRCLRRRCO-LVBFENQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936030 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936030 SCANS=2249 112.0756 27770.369141 122.096298 84998.632812 136.075699 93413.90625 137.083496 50574.289062 138.091293 814225.25 139.099106 29190.339844 154.086304 60992.96875 156.101898 243261.625 227.115295 39416.269531 370.186096 591791.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936031 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CC[N+]3([O-])C[C@H]2O)OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO7/c1-4-11-7-10(2)18(3,23)17(22)25-9-12-13(20)8-19(24)6-5-14(15(12)19)26-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=QTCRXZRCLRRRCO-LVBFENQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936031 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936031 SCANS=2250 80.049301 24602.050781 81.069702 18560.740234 82.064903 119052.46875 94.065002 24338.289062 98.059898 38865.519531 99.067703 23117.160156 107.085503 19728.859375 108.080704 67556.148438 111.067802 123370.03125 112.0756 220151.015625 118.065102 74198.046875 119.072899 13456.099609 120.080704 96310.789062 121.088501 15129.290039 122.096298 477461.5 124.0756 31764.099609 125.096001 18885.25 126.0914 15104.299805 135.080505 15884.339844 136.075699 374488.53125 137.083603 308383.8125 138.091293 2205496.25 139.099106 77806.84375 153.091095 35913.160156 154.086304 355214.375 155.094101 103925.0 156.101898 887837.5 172.096893 72499.820312 227.115402 19797.900391 272.149811 27873.519531 306.170593 20921.970703 342.192108 18749.029297 370.18689 89041.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013936032 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CC[N+]3([O-])C[C@H]2O)OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO7/c1-4-11-7-10(2)18(3,23)17(22)25-9-12-13(20)8-19(24)6-5-14(15(12)19)26-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=QTCRXZRCLRRRCO-LVBFENQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936032 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936032 SCANS=2251 80.049301 58774.730469 82.065002 304843.59375 94.065002 60532.148438 98.059898 119052.71875 108.080704 174262.375 111.067802 289303.875 112.0756 419237.09375 118.065102 150243.234375 120.080704 208136.390625 122.096397 561378.375 124.075699 43964.480469 136.075806 633525.625 137.083603 255348.734375 138.0914 1724371.375 154.086395 622698.0625 155.094193 110782.929688 156.102005 739968.625 172.097 67623.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013936033 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CC[N+]3([O-])C[C@H]2O)OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO7/c1-4-11-7-10(2)18(3,23)17(22)25-9-12-13(20)8-19(24)6-5-14(15(12)19)26-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=QTCRXZRCLRRRCO-LVBFENQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936033 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936033 SCANS=2252 43.017601 37610.0 67.041397 39000.511719 68.049202 78857.117188 79.054001 37529.210938 80.049202 122818.953125 81.069603 39502.828125 82.064903 556509.1875 91.054001 46608.820312 93.057098 35913.53125 94.064903 128365.25 96.080597 38533.828125 98.059799 177421.171875 108.080597 271701.59375 110.059898 37091.699219 111.067802 257513.75 112.0756 639547.3125 118.065002 194810.15625 120.080704 338734.21875 122.096298 436804.75 124.0756 47794.109375 136.075699 660391.9375 137.083496 86048.132812 138.091293 1167503.375 154.086395 517053.75 155.094101 36029.058594 156.102005 378857.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013936034 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rosmarinine N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CC[N+]3([O-])C[C@H]2O)OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO7/c1-4-11-7-10(2)18(3,23)17(22)25-9-12-13(20)8-19(24)6-5-14(15(12)19)26-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=QTCRXZRCLRRRCO-LVBFENQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936034 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936034 SCANS=2253 43.0177 45069.839844 55.054001 53544.46875 67.041397 79351.351562 68.049202 127788.648438 79.054001 50548.390625 80.049202 203014.921875 82.064903 744095.9375 91.0541 85437.640625 93.057198 47492.609375 94.065002 193429.953125 96.080597 45701.171875 98.059898 184096.125 106.065002 47626.671875 107.0728 51044.851562 108.080597 315098.40625 110.059898 40998.121094 111.067802 151730.34375 112.0756 578534.6875 117.057198 52664.46875 118.065002 193498.875 120.080704 408559.84375 122.096298 267549.625 136.075699 456655.75 138.091293 698107.25 154.086395 219438.984375 156.102005 137939.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013936035 PEPMASS=370.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rosmarinine N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]1(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CC[N+]3([O-])C[C@H]2O)OC(=O)\C(C[C@H]1C)=C/C INCHI=InChI=1S/C18H27NO7/c1-4-11-7-10(2)18(3,23)17(22)25-9-12-13(20)8-19(24)6-5-14(15(12)19)26-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-,19?/m1/s1 INCHIAUX=QTCRXZRCLRRRCO-LVBFENQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936035 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936035 SCANS=2254 67.041496 51825.640625 68.0494 73817.632812 80.0494 139452.515625 82.065002 401343.0 91.054199 53969.140625 94.065002 111719.273438 98.059998 110002.0625 108.080704 197734.34375 111.067802 157513.953125 112.0756 354295.625 118.065102 138161.96875 120.080704 269403.5625 122.096397 362500.09375 136.075806 467108.9375 137.083603 149686.34375 138.091293 1396616.5 154.086395 389672.90625 155.094101 59352.121094 156.102005 552902.9375 172.096893 50156.75 342.191406 56390.449219 370.186188 461251.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013936036 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monocrotaline 12,13 acetal_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12OCO[C@]2(C)[C@@H](C)C(=O)O[C@@H]2CCN3CC=C(COC1=O)[C@@H]32 INCHI=InChI=1S/C17H23NO6/c1-10-14(19)24-12-5-7-18-6-4-11(13(12)18)8-21-15(20)17(3)16(10,2)22-9-23-17/h4,10,12-13H,5-9H2,1-3H3/t10-,12+,13+,16+,17-/m0/s1 INCHIAUX=QHOOOTIFRLZXNC-CNKAJHMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936036 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936036 SCANS=2255 45.080601 1437.140015 46.319099 1458.0 48.27 1043.52002 52.917599 13449.759766 52.9193 21507.609375 55.135799 1829.449951 59.269798 1489.75 64.632301 1257.390015 71.287399 1029.829956 71.394897 1140.930054 71.720596 1365.089966 72.799599 1564.459961 73.767601 1293.310059 74.821098 1032.76001 84.727699 983.090027 88.114098 1109.170044 93.2547 1317.650024 93.261299 1087.349976 95.9468 1053.140015 109.275299 1828.51001 111.638496 1062.109985 113.171402 1036.630005 120.080498 51130.140625 122.424103 1092.400024 126.454803 1894.959961 138.090805 7234.279785 148.819901 1266.140015 154.484695 1173.390015 154.662506 949.179993 172.070801 1488.869995 180.369797 1048.130005 232.376404 1172.25 232.768799 1393.23999 234.037292 1477.319946 276.87561 1088.650024 307.490601 1105.199951 311.593689 1426.26001 335.168091 1550.579956 338.160095 2252147.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936037 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monocrotaline 12,13 acetal_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12OCO[C@]2(C)[C@@H](C)C(=O)O[C@@H]2CCN3CC=C(COC1=O)[C@@H]32 INCHI=InChI=1S/C17H23NO6/c1-10-14(19)24-12-5-7-18-6-4-11(13(12)18)8-21-15(20)17(3)16(10,2)22-9-23-17/h4,10,12-13H,5-9H2,1-3H3/t10-,12+,13+,16+,17-/m0/s1 INCHIAUX=QHOOOTIFRLZXNC-CNKAJHMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936037 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936037 SCANS=2256 52.917198 4001.429932 52.919399 3669.449951 67.054001 4167.839844 80.049202 5673.100098 87.0438 4786.609863 91.053902 3559.02002 93.069603 9670.509766 94.064796 44331.609375 96.080399 17147.019531 103.053902 3972.72998 105.069504 3327.139893 108.080399 7113.22998 110.0961 10885.860352 118.064903 4229.180176 120.080498 339657.125 121.064598 7298.720215 121.088303 29160.220703 122.0961 70370.390625 125.059502 6959.430176 138.091003 182316.859375 164.106598 3191.850098 194.117401 9647.660156 237.1353 4626.080078 294.169891 5075.459961 338.160095 1126921.125 END IONS BEGIN IONS TITLE=CCMSLIB00013936038 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monocrotaline 12,13 acetal_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12OCO[C@]2(C)[C@@H](C)C(=O)O[C@@H]2CCN3CC=C(COC1=O)[C@@H]32 INCHI=InChI=1S/C17H23NO6/c1-10-14(19)24-12-5-7-18-6-4-11(13(12)18)8-21-15(20)17(3)16(10,2)22-9-23-17/h4,10,12-13H,5-9H2,1-3H3/t10-,12+,13+,16+,17-/m0/s1 INCHIAUX=QHOOOTIFRLZXNC-CNKAJHMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936038 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936038 SCANS=2257 43.017601 20093.710938 67.053902 68572.898438 68.049103 31514.210938 79.053902 31346.730469 80.049103 72216.070312 81.069504 21053.880859 82.064697 31789.359375 83.048798 20091.470703 84.044098 17361.560547 87.043701 52519.0 91.053902 57473.261719 93.069504 95809.242188 94.064796 389397.53125 95.048798 20283.939453 95.072601 45414.46875 95.085098 16153.660156 96.080399 198869.125 97.064499 23791.400391 99.043701 43084.308594 103.053902 49801.578125 105.069504 32560.720703 106.064796 19251.119141 107.072601 19700.109375 108.080399 56578.371094 109.064499 17046.470703 110.0597 22357.919922 110.0961 103840.960938 118.064796 45251.71875 120.080498 1424827.125 121.064499 36854.96875 121.088303 222849.640625 122.0961 282305.0 125.059402 53267.550781 136.0755 23192.380859 138.091095 756351.9375 140.106705 19240.820312 148.111893 17050.890625 164.106903 21068.830078 194.117493 44163.378906 338.1604 322852.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013936039 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monocrotaline 12,13 acetal_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12OCO[C@]2(C)[C@@H](C)C(=O)O[C@@H]2CCN3CC=C(COC1=O)[C@@H]32 INCHI=InChI=1S/C17H23NO6/c1-10-14(19)24-12-5-7-18-6-4-11(13(12)18)8-21-15(20)17(3)16(10,2)22-9-23-17/h4,10,12-13H,5-9H2,1-3H3/t10-,12+,13+,16+,17-/m0/s1 INCHIAUX=QHOOOTIFRLZXNC-CNKAJHMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936039 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936039 SCANS=2258 43.0177 56995.289062 55.054001 29159.060547 65.038399 30659.980469 67.041496 54353.300781 67.054001 225058.125 68.049301 85077.367188 77.038399 42953.421875 79.054001 87922.03125 80.049301 177306.5625 81.057098 56974.460938 81.069702 45141.140625 82.064903 81445.507812 84.044197 43047.390625 87.0439 85551.3125 91.0541 160107.453125 93.057198 33708.179688 93.069702 155180.6875 94.065002 732992.1875 95.049004 73154.382812 95.0728 93868.453125 96.080597 345908.78125 97.064598 42723.648438 99.0439 77686.9375 103.0541 94945.726562 105.057198 26256.519531 105.069702 41762.578125 106.065002 41942.359375 107.0728 37198.578125 108.080704 96399.351562 110.059898 38547.589844 110.096298 129451.546875 118.065102 92091.117188 119.072899 32118.759766 120.080704 1380060.625 121.064697 26411.410156 121.088501 176583.484375 122.096298 178465.765625 125.059601 47069.398438 136.075699 28548.240234 138.091293 444204.0625 194.117706 27724.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013936040 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monocrotaline 12,13 acetal_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12OCO[C@]2(C)[C@@H](C)C(=O)O[C@@H]2CCN3CC=C(COC1=O)[C@@H]32 INCHI=InChI=1S/C17H23NO6/c1-10-14(19)24-12-5-7-18-6-4-11(13(12)18)8-21-15(20)17(3)16(10,2)22-9-23-17/h4,10,12-13H,5-9H2,1-3H3/t10-,12+,13+,16+,17-/m0/s1 INCHIAUX=QHOOOTIFRLZXNC-CNKAJHMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936040 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936040 SCANS=2259 41.038399 23015.570312 42.033699 21967.300781 43.0177 84597.476562 53.038399 38284.160156 55.017601 22706.080078 55.054001 43366.238281 57.033298 21242.5 59.048901 26116.980469 65.038399 76671.328125 67.041397 95204.046875 67.054001 340151.0 68.049202 132932.1875 77.038399 85768.367188 79.054001 125738.53125 80.049202 280748.25 81.057098 96482.21875 81.069603 47758.921875 82.064903 110079.773438 84.044197 50965.210938 87.0438 68876.617188 91.054001 237758.6875 92.049301 42482.75 93.057098 71686.976562 93.069702 130486.53125 94.064903 786937.875 95.048897 153653.484375 95.072701 77123.273438 96.044197 44741.808594 96.080597 268442.65625 97.064598 28036.439453 99.0439 66608.070312 103.0541 102080.851562 105.057198 52121.738281 105.069702 30367.699219 106.065002 58377.121094 107.0728 35654.039062 108.080597 108521.070312 110.059898 56039.148438 110.096298 73053.859375 118.065002 122155.289062 119.072899 36970.648438 120.080597 888714.0625 121.088501 58967.238281 122.096298 79932.460938 138.091293 124330.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013936041 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monocrotaline 12,13 acetal_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12OCO[C@]2(C)[C@@H](C)C(=O)O[C@@H]2CCN3CC=C(COC1=O)[C@@H]32 INCHI=InChI=1S/C17H23NO6/c1-10-14(19)24-12-5-7-18-6-4-11(13(12)18)8-21-15(20)17(3)16(10,2)22-9-23-17/h4,10,12-13H,5-9H2,1-3H3/t10-,12+,13+,16+,17-/m0/s1 INCHIAUX=QHOOOTIFRLZXNC-CNKAJHMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936041 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936041 SCANS=2260 41.038399 33361.921875 42.0336 24240.480469 43.0177 95261.90625 51.022701 23550.009766 53.038399 60221.851562 55.017601 22214.5 55.054001 42095.128906 59.048901 25738.570312 65.0383 127333.898438 67.041397 110910.242188 67.054001 317436.09375 68.049202 147393.15625 77.0383 115910.539062 79.054001 119006.8125 80.049202 319667.34375 81.057098 91706.359375 81.069603 35962.371094 82.064903 99234.1875 84.044197 39804.910156 87.0438 35409.511719 91.054001 246319.890625 92.049202 45527.441406 93.057098 97371.992188 93.069702 76333.757812 94.064903 634819.5 95.048897 198191.796875 95.072701 41438.371094 96.044197 57587.621094 96.080597 133590.796875 99.0438 37581.550781 103.054001 76039.296875 105.044601 22085.080078 105.057098 59105.570312 106.064903 61883.449219 107.072701 27084.339844 108.080597 95013.8125 110.059799 52756.160156 110.096298 24812.720703 118.065002 112512.851562 119.0728 26010.800781 120.080597 448881.375 122.096298 30057.699219 138.091202 26058.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013936042 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monocrotaline 12,13 acetal_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12OCO[C@]2(C)[C@@H](C)C(=O)O[C@@H]2CCN3CC=C(COC1=O)[C@@H]32 INCHI=InChI=1S/C17H23NO6/c1-10-14(19)24-12-5-7-18-6-4-11(13(12)18)8-21-15(20)17(3)16(10,2)22-9-23-17/h4,10,12-13H,5-9H2,1-3H3/t10-,12+,13+,16+,17-/m0/s1 INCHIAUX=QHOOOTIFRLZXNC-CNKAJHMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936042 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936042 SCANS=2261 53.0383 46152.921875 65.0383 102984.140625 67.041298 88931.796875 67.053902 237090.265625 68.049202 119823.40625 77.0382 107429.539062 79.053902 102570.226562 80.049103 280999.71875 81.056999 70125.59375 81.069504 36856.769531 82.064796 86963.421875 84.044098 37711.800781 87.043701 57291.671875 91.053902 212403.53125 92.049103 39766.210938 93.056999 85207.53125 93.069603 111412.8125 94.064796 681696.5 95.048798 145658.515625 95.072601 66101.617188 96.044098 39474.550781 96.080498 227454.359375 99.0438 54314.039062 103.053902 80448.820312 105.056999 44119.660156 105.069603 36080.128906 106.064796 59031.339844 108.080498 99935.171875 110.0597 51839.199219 110.0961 84609.007812 118.064903 108604.898438 120.080498 1132664.0 121.088303 130138.429688 122.0961 167822.515625 125.059402 35239.359375 138.091095 432008.875 194.117493 38189.460938 338.160309 970059.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013936043 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936043 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936043 SCANS=2262 40.776699 1184.219971 42.075298 1641.439941 46.059101 1265.819946 46.4384 1288.52002 46.611099 1259.310059 52.368099 1499.599976 52.917198 9943.75 52.918701 21597.609375 52.919998 9244.099609 65.1548 1244.349976 71.040604 2033.359985 76.030403 1344.420044 77.2696 1423.900024 89.7145 1416.97998 94.064796 163436.3125 114.100403 1298.170044 120.080498 42040.238281 121.379799 1098.25 138.014297 1470.26001 138.091003 700411.1875 138.701797 1143.48999 139.098907 8888.730469 145.709305 1402.410034 156.1017 67150.90625 256.153015 2680.330078 300.180695 3586233.75 303.981689 1532.209961 308.826385 1535.829956 END IONS BEGIN IONS TITLE=CCMSLIB00013936044 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936044 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936044 SCANS=2263 43.017799 2434.040039 52.917599 5772.859863 52.9198 3937.870117 67.054199 6577.419922 73.064697 12525.589844 78.033699 3079.830078 80.049599 3737.73999 82.065102 39171.960938 86.059998 2683.570068 93.057503 2904.580078 94.065102 2075995.875 95.072899 21899.419922 96.044296 4978.600098 96.080704 52178.171875 108.080803 15615.219727 109.064796 2033.800049 110.096397 5689.859863 112.075699 6714.459961 117.091202 4636.189941 120.080803 476960.9375 138.0914 1991006.75 139.099197 207588.0625 140.107101 12966.919922 156.102005 815444.5 210.149094 27945.119141 256.154602 17411.580078 300.180908 594979.625 END IONS BEGIN IONS TITLE=CCMSLIB00013936045 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936045 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936045 SCANS=2264 43.017601 13500.919922 52.917599 11054.299805 52.918598 6910.680176 52.919701 8274.44043 53.038502 5788.0 55.054001 7434.370117 65.038399 6112.279785 67.041397 36059.171875 67.054001 53185.519531 68.049301 8447.200195 73.064499 25808.570312 78.0336 8746.469727 79.054001 11324.209961 80.049301 40303.230469 81.057098 6937.390137 81.069603 12607.410156 82.064903 175870.21875 84.044197 8340.990234 86.059799 34843.761719 91.0541 12673.709961 93.057198 14019.540039 93.069702 13752.879883 94.064903 2994935.25 95.048897 14280.910156 95.072701 205995.296875 96.044197 38087.199219 96.080597 189383.609375 103.0541 12046.259766 108.080597 83720.671875 109.064697 11875.80957 110.059998 12124.320312 110.096298 34211.921875 112.0756 118001.65625 118.065102 14312.509766 120.080704 569564.0625 122.096298 6118.680176 126.091301 21277.630859 138.091293 667782.5625 139.099106 364023.75 140.106903 11785.19043 156.102005 1760356.875 210.149307 17853.130859 300.181793 29757.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013936046 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936046 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936046 SCANS=2265 55.054001 22478.0 65.038399 25554.919922 67.041496 128019.867188 67.054001 157912.234375 68.049301 35269.109375 79.054001 35259.578125 80.049301 149628.984375 81.057098 33286.179688 81.069702 30861.050781 82.064903 318826.0 84.044197 27137.480469 86.059799 106798.773438 91.0541 45722.679688 93.057198 46680.269531 93.069702 27666.339844 94.065002 2241695.0 95.049004 41290.269531 95.0728 380355.25 96.044197 100375.90625 96.080597 248675.890625 103.0541 24917.269531 108.080704 236645.25 110.059998 28168.140625 110.096397 55730.46875 112.0756 342439.75 118.065102 29868.5 120.080704 312315.15625 126.091301 60897.859375 138.0914 255003.765625 139.099197 155091.59375 156.102005 1286400.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936047 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936047 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936047 SCANS=2266 53.0383 46442.929688 55.054001 45322.210938 65.0383 66482.296875 67.041397 220293.796875 67.054001 265631.9375 68.049202 84933.539062 79.054001 57543.820312 80.049202 331045.375 81.056999 70160.546875 81.069603 48259.269531 82.064903 427878.625 86.059799 148857.125 91.054001 84094.03125 93.057098 106585.320312 94.064903 1713803.25 95.048897 73026.851562 95.072701 287784.40625 96.044197 150876.546875 96.080597 198435.171875 108.080597 286621.53125 110.096298 45995.589844 112.0755 332572.53125 120.080597 147712.234375 126.091301 56686.410156 138.091293 138439.40625 156.102005 479801.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013936048 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycopsamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936048 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936048 SCANS=2267 41.038399 33612.839844 42.0336 29793.300781 43.017601 33799.96875 53.0383 74257.257812 55.054001 59780.988281 56.049198 38997.980469 58.064899 29351.109375 65.0383 113313.226562 67.041397 261099.1875 67.054001 302197.71875 68.049202 130300.453125 77.0383 46280.851562 78.0336 41556.261719 79.054001 63332.878906 80.049202 494874.25 81.056999 86167.601562 81.069603 46787.078125 82.064903 399968.09375 84.044197 38546.871094 84.080597 24590.300781 85.052002 39579.710938 86.059799 129122.789062 91.054001 101741.632812 92.049301 22554.410156 93.057098 158153.203125 94.064903 1310308.5 95.048897 97143.039062 95.072701 136482.296875 96.044197 151058.4375 96.080597 110449.71875 108.080597 203115.703125 110.059898 48687.441406 110.096298 24290.050781 112.0755 188009.6875 118.065002 31708.910156 120.080704 65931.5625 126.091301 27080.449219 138.091293 51640.390625 156.102005 119370.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013936049 PEPMASS=300.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lycopsamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]21 INCHI=InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 INCHIAUX=SFVVQRJOGUKCEG-ZGFBFQLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936049 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936049 SCANS=2268 53.038399 54297.628906 65.038399 87060.757812 67.041397 193389.328125 67.054001 201480.890625 68.049202 98347.546875 80.049202 385684.5 81.057098 50716.960938 82.064903 310496.21875 86.059799 95033.570312 91.0541 67829.703125 93.057098 121354.078125 94.064903 2122246.5 95.048897 70176.757812 95.072701 215914.125 96.044197 113191.453125 96.080597 167017.4375 108.080597 171694.953125 112.0756 196390.171875 120.080704 284175.90625 138.091293 321034.0 139.099106 175452.203125 156.102005 1125411.125 END IONS BEGIN IONS TITLE=CCMSLIB00013936050 PEPMASS=313.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B1_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O INCHI=InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 INCHIAUX=OQIQSTLJSLGHID-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936050 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936050 SCANS=2269 40.048901 27.6 40.066002 31.1 40.0756 28.379999 40.088501 25.67 40.162998 58.07 40.210499 24.93 40.221199 27.25 40.231098 29.610001 40.294399 26.24 40.306801 25.51 40.3321 26.879999 40.3354 30.700001 40.347099 36.209999 40.403702 47.290001 40.407799 394.73999 40.4133 54.939999 40.442001 26.030001 40.48 30.290001 40.512501 77.699997 40.5242 29.620001 40.537201 26.040001 40.538601 65.309998 40.584301 25.860001 40.5872 27.48 40.594101 28.1 40.594898 27.110001 40.6063 24.809999 40.617001 26.23 40.6478 23.98 40.680698 24.35 40.7015 27.1 40.707298 56.529999 40.7584 27.860001 40.772701 23.32 40.827099 28.389999 40.848301 25.0 40.9795 24.0 40.980598 24.790001 41.0037 149.050003 41.0187 23.66 41.022499 33.139999 41.026402 30.799999 41.035099 28.530001 41.035999 25.51 41.064499 116.220001 41.067299 25.99 41.091702 30.65 41.098301 24.309999 41.099201 25.07 41.164101 25.889999 41.187599 25.1 41.1898 29.08 41.1931 27.639999 41.2005 25.34 41.2122 27.84 41.226101 30.059999 41.229099 25.549999 41.247299 24.5 41.278999 28.32 41.296001 25.4 41.316898 32.369999 41.3508 95.959999 41.407398 27.059999 41.412399 294.700012 41.4566 30.91 41.474899 26.18 41.484798 27.34 41.488701 51.779999 41.4907 28.93 41.494999 43.27 41.5401 26.09 41.6026 26.67 41.605 336.299988 41.625599 30.360001 41.636299 39.529999 41.653198 31.190001 41.662399 29.110001 41.677399 24.620001 41.6796 131.619995 41.693501 24.73 41.699902 28.379999 41.7104 214.320007 41.7351 30.09 41.7836 371.339996 41.7855 29.02 41.798698 26.84 41.817799 26.370001 41.840599 28.030001 41.856701 25.74 41.8624 27.33 41.879501 24.98 41.9188 113.849998 42.0438 28.66 42.0494 27.33 42.0634 25.76 42.1157 27.23 42.116699 32.959999 42.164398 25.66 42.216099 26.4 42.221199 28.6 42.2314 28.370001 42.245602 26.200001 42.246899 26.190001 42.2672 29.030001 42.281399 27.68 42.336601 109.349998 42.364399 27.209999 42.403599 28.01 42.411701 30.709999 42.507099 26.59 42.518799 29.35 42.529301 27.09 42.536098 24.540001 42.588799 26.57 42.631802 27.309999 42.742298 58.98 42.8046 28.200001 42.845501 455.630005 42.858501 36.099998 42.875401 27.110001 42.8909 32.200001 42.897701 24.84 42.939602 33.380001 42.958 63.029999 42.9622 31.049999 42.995602 23.879999 43.015701 28.139999 43.041901 27.309999 43.0508 28.0 43.079899 25.01 43.089001 26.959999 43.092899 26.950001 43.095299 25.030001 43.103199 24.889999 43.139099 25.35 43.249199 27.74 43.250099 31.530001 43.262501 33.169998 43.324001 33.459999 43.336201 30.33 43.3419 23.049999 43.358002 32.150002 43.399899 39.75 43.426498 31.23 43.438301 25.950001 43.491199 27.879999 43.520802 27.370001 43.541302 31.48 43.558399 28.16 43.574001 36.970001 43.580299 27.950001 43.604099 27.540001 43.652699 32.299999 43.666698 27.040001 43.690601 28.370001 43.694401 54.84 43.706001 28.790001 43.713902 28.26 43.715099 24.459999 43.7267 28.42 43.8074 23.030001 43.929901 32.490002 43.9478 27.52 43.9678 28.59 43.9986 28.870001 44.027302 32.490002 44.0793 174.910004 44.085098 25.459999 44.104599 29.469999 44.115101 31.540001 44.184898 27.08 44.217701 27.280001 44.2617 25.59 44.3004 193.0 44.357601 36.98 44.370899 30.879999 44.373798 27.610001 44.402699 25.5 44.404701 129.949997 44.412998 25.190001 44.432098 27.889999 44.443501 27.620001 44.490398 30.389999 44.4995 26.26 44.501999 30.41 44.523399 24.549999 44.540298 29.92 44.559502 26.879999 44.571301 28.23 44.584599 33.029999 44.588299 27.92 44.657001 33.66 44.680099 27.200001 44.690701 29.309999 44.693401 29.51 44.746601 23.92 44.757801 27.68 44.7789 34.240002 44.786201 24.84 44.838699 29.120001 44.841801 26.459999 44.858299 26.120001 44.8764 25.65 44.889 26.280001 44.910702 27.07 44.915901 25.280001 44.9216 33.349998 44.938702 32.09 44.955898 29.26 44.958599 27.290001 44.966202 28.639999 44.974998 26.5 44.978298 30.379999 45.017899 25.35 45.023102 129.710007 45.086399 53.860001 45.093899 26.73 45.1175 26.85 45.153702 42.869999 45.174999 28.34 45.193501 24.16 45.199402 27.49 45.2062 27.32 45.208302 30.24 45.258499 22.49 45.446201 30.25 45.4716 38.16 45.535801 56.349998 45.554501 24.15 45.576 45.560001 45.5793 248.25 45.597198 140.490005 45.602299 29.98 45.619301 25.85 45.658401 26.83 45.6665 32.830002 45.715599 29.870001 45.7286 198.529999 45.7327 27.959999 45.744999 27.389999 45.747601 26.33 45.774899 27.07 45.796501 27.75 45.808899 25.65 45.8325 28.68 45.839199 187.979996 45.9049 32.619999 45.916599 30.98 45.921501 26.43 45.9734 25.16 46.025101 28.110001 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30.200001 206.972107 38.389999 207.305801 27.92 207.3871 33.48 207.831802 38.119999 207.886902 26.389999 208.055298 45.939999 208.115402 32.18 208.337708 34.619999 209.040695 141.660004 209.750198 28.91 209.818604 26.9 210.160797 33.939999 210.599106 35.310001 210.739304 29.559999 211.321503 35.669998 212.047104 30.25 212.701004 29.35 213.027802 27.76 213.204895 26.209999 213.424805 30.58 213.499802 264.109985 213.871994 30.85 214.425995 31.530001 214.6017 27.68 214.682495 35.360001 214.7211 31.120001 215.089905 28.17 215.306 34.200001 215.764999 27.07 216.553696 271.230011 216.745102 29.809999 216.837006 385.079987 216.894897 29.43 217.0056 29.459999 217.3564 27.389999 217.6474 62.07 217.729294 329.459991 217.959 27.26 218.145203 27.67 218.184204 60.48 218.513794 29.799999 218.603607 30.280001 219.074203 34.349998 219.331696 31.219999 219.426605 34.919998 219.487 31.809999 219.795303 27.049999 220.024094 136.100006 220.145706 26.5 220.2733 31.83 221.0177 29.27 221.151596 31.389999 221.7966 27.290001 221.950699 33.66 221.992096 28.799999 224.246506 386.899994 224.344101 26.889999 225.124298 159.990005 225.828796 34.169998 225.853699 38.75 225.892197 31.389999 225.996002 55.740002 226.3965 27.27 226.666794 29.84 226.696198 30.93 227.507996 33.299999 227.542801 86.480003 227.781998 32.02 227.818207 59.34 227.926804 34.77 228.013199 453.859985 228.081604 33.580002 228.191101 33.240002 228.370499 32.630001 228.940506 32.290001 229.009598 29.700001 229.544403 29.48 229.690399 32.07 229.758102 33.23 230.419601 31.92 230.557098 97.629997 230.652496 32.41 230.831604 33.950001 230.9142 28.82 231.261902 76.830002 231.382706 458.040009 231.731903 29.25 231.754593 32.419998 231.777206 31.57 232.013901 107.080002 232.280197 29.57 232.661697 210.369995 232.985397 30.35 233.223404 28.719999 233.776794 35.200001 233.931503 358.940002 234.570297 30.780001 234.783493 64.360001 235.233002 185.190002 235.406296 31.42 235.456894 30.530001 235.502701 443.149994 235.529907 29.74 235.791 29.629999 236.064102 31.639999 236.273895 28.65 237.671799 29.23 238.261002 28.24 238.424301 60.110001 238.581406 31.48 239.137405 59.25 239.1828 27.9 239.572205 32.939999 239.675995 28.99 240.155304 33.009998 240.222794 31.780001 240.471695 31.26 240.627396 27.040001 240.948395 28.18 241.040405 28.77 241.213394 83.480003 241.334503 32.0 241.599899 178.169998 242.792801 379.720001 242.860107 33.450001 242.907898 40.099998 243.552597 28.290001 244.287704 31.030001 244.461395 343.630005 244.641403 28.73 244.863907 30.940001 245.072601 29.030001 245.320297 26.82 245.358002 28.870001 245.485992 60.139999 245.852798 37.509998 246.192093 31.82 246.288696 29.200001 246.443298 31.99 246.693497 33.450001 247.203598 69.839996 248.046097 29.530001 248.305099 33.529999 248.330902 220.179993 248.376999 30.129999 249.139603 57.970001 249.4319 30.85 249.488998 38.75 249.820206 35.59 249.872604 29.15 249.961502 31.469999 250.501099 28.540001 250.7995 27.9 251.177994 31.92 251.327896 32.130001 251.680298 31.629999 252.132202 35.91 252.3936 30.73 252.656204 113.199997 252.824402 28.15 253.175598 34.139999 253.264801 28.049999 253.400299 32.950001 253.553406 62.720001 253.598206 29.58 254.917892 30.15 255.626907 31.879999 255.6922 32.189999 255.953293 30.4 256.211792 35.209999 256.389313 30.17 256.59491 31.15 256.781403 27.76 257.081207 1513.790039 257.30661 36.580002 257.464813 33.869999 257.917206 28.799999 258.804688 29.23 258.942413 29.870001 259.123596 59.18 259.613403 29.450001 260.098389 31.879999 260.259094 62.34 260.785706 28.42 261.003906 28.77 261.176208 414.929993 262.401001 67.68 262.481995 33.93 262.893402 28.07 263.006989 30.940001 263.250397 27.370001 263.636505 370.559998 264.092102 29.58 264.177399 61.080002 264.223114 40.209999 265.369385 29.559999 266.047791 61.66 267.029602 28.709999 267.553497 31.68 268.091187 27.360001 268.257294 32.900002 268.920807 31.290001 269.046692 370.410004 269.120087 34.099998 269.159698 28.01 269.61441 29.309999 270.05191 725.419983 270.105286 31.23 270.158997 29.75 270.343506 34.549999 270.634399 28.379999 270.693298 34.919998 271.059296 119.709999 271.191589 29.879999 271.740509 57.650002 272.56369 28.73 272.645996 29.91 272.707001 30.6 273.014313 188.179993 273.576385 30.040001 273.809296 26.5 274.342712 34.470001 275.121185 29.58 275.261597 29.360001 276.168793 30.6 276.213989 28.26 276.503387 32.07 277.520508 27.5 277.934906 35.849998 278.257202 35.049999 278.290192 29.440001 278.674805 28.969999 278.734406 27.620001 278.814301 28.26 278.890015 29.290001 279.070312 26.809999 279.559601 31.76 280.027893 30.93 280.100891 31.65 280.490509 33.580002 280.588287 26.950001 281.317902 30.809999 281.748413 28.059999 281.990112 30.32 282.13501 29.92 282.449707 27.08 282.617493 29.790001 282.928589 30.559999 283.339294 29.219999 283.56839 35.290001 284.067902 7450.339844 284.289398 28.610001 284.516205 32.849998 284.993713 29.120001 285.029694 33.040001 285.075592 28434.130859 285.129486 27.879999 285.507507 30.4 286.113495 29.57 286.235199 58.639999 286.539795 28.190001 286.795013 30.620001 288.999207 33.709999 289.353912 31.200001 289.828094 34.150002 290.0578 58.400002 290.105713 29.07 292.362213 29.76 292.42099 29.1 292.688812 31.139999 293.1521 31.26 293.568787 33.32 293.844299 27.17 295.596008 43.919998 296.699005 30.52 297.007996 30.91 297.485687 27.530001 297.93219 278.049988 298.046906 3226.290039 298.39209 34.540001 298.880402 31.18 299.140686 30.32 300.39389 29.76 301.200714 56.25 301.743591 34.369999 301.858704 32.599998 302.013397 35.0 303.340607 32.009998 303.424408 108.199997 303.749786 31.35 303.800201 33.34 303.842712 33.040001 304.210388 190.660004 304.334503 28.49 304.4617 174.350006 304.660614 33.549999 305.196594 29.59 305.661285 189.149994 305.742401 28.34 306.271301 27.530001 306.459991 31.620001 308.346405 32.779999 308.67749 64.620003 309.946899 31.620001 310.321198 31.0 311.292206 28.48 311.634705 29.059999 311.703613 2305.919922 311.924011 29.950001 312.004089 72.800003 312.156311 26.219999 312.251709 30.84 312.418793 30.77 312.877686 35.029999 313.070587 3519798.5 313.197815 84.720001 313.879089 26.91 314.059509 30.27 314.276489 30.549999 314.335297 31.75 314.445007 1550.109985 314.808411 26.74 315.548401 31.379999 315.618011 34.200001 316.119995 63.950001 316.204407 30.889999 316.787415 31.4 317.069 29.530001 317.136993 203.399994 317.274994 58.990002 317.932098 43.02 318.084015 28.17 318.734192 414.170013 319.787201 63.34 320.254089 32.16 320.763794 33.290001 321.053802 30.120001 321.163605 33.560001 321.282898 30.059999 321.940887 38.369999 323.051514 30.35 323.107513 34.110001 323.750092 30.6 END IONS BEGIN IONS TITLE=CCMSLIB00013936051 PEPMASS=313.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B1_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O INCHI=InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 INCHIAUX=OQIQSTLJSLGHID-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936051 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936051 SCANS=2270 43.017799 132.089996 52.917702 4333.129883 52.919399 2226.320068 55.0177 187.259995 107.012604 1037.810059 135.007507 250.300003 146.669006 111.839996 147.672607 1049.790039 147.701599 1020.119995 150.958603 120.650002 154.662399 635.940002 154.676407 706.549988 159.080093 603.799988 169.064606 1233.699951 170.0728 210.75 171.080307 306.709991 173.095993 3033.26001 173.248596 125.540001 177.054398 245.339996 183.080399 323.390015 185.059601 323.190002 185.096405 134.410004 186.067795 492.450012 187.075302 5821.080078 189.054306 291.279999 191.070297 1266.01001 197.059494 2079.600098 198.067505 1497.859985 199.075104 1281.97998 201.056595 171.360001 201.090805 22814.359375 205.049393 492.200012 211.074905 2417.919922 213.054398 681.119995 213.090805 833.039978 214.062302 13780.700195 215.070007 11435.660156 219.065002 838.580017 224.048996 214.330002 224.292603 123.18 225.054504 2955.060059 225.910599 154.520004 226.062607 1469.859985 227.033401 939.900024 227.070099 815.52002 229.049194 8012.140137 229.0858 41192.648438 231.570206 114.459999 234.200195 128.070007 236.325195 126.449997 239.070206 1788.73999 241.0495 11396.269531 241.085602 5228.790039 242.057205 22826.310547 243.065094 48699.25 252.041504 3733.320068 253.049393 6181.310059 254.057404 1712.359985 257.080811 83934.210938 267.065613 484.309998 269.048615 26646.720703 270.052307 72366.710938 271.060089 11428.790039 280.036499 3077.909912 281.043915 788.150024 284.067902 109020.476562 285.075714 379345.15625 296.256195 135.470001 298.047089 54746.578125 311.702698 965.880005 313.070587 1073576.125 314.449402 932.619995 317.245789 111.709999 318.716705 140.259995 END IONS BEGIN IONS TITLE=CCMSLIB00013936052 PEPMASS=313.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B1_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O INCHI=InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 INCHIAUX=OQIQSTLJSLGHID-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936052 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936052 SCANS=2271 43.017799 9715.740234 52.9174 11267.070312 52.919102 15765.969727 55.017799 9622.049805 107.012703 8060.029785 115.054398 4407.759766 117.069801 4040.090088 122.036201 2381.850098 128.062103 8552.219727 129.069794 8180.990234 131.049103 3149.580078 131.085403 4240.77002 141.069794 20103.919922 142.077698 5755.459961 143.085495 6312.470215 144.057007 3987.550049 145.064804 12110.349609 145.101105 3585.72998 152.062103 2640.409912 153.069794 8636.040039 154.077698 3044.830078 155.049103 4101.850098 155.085403 10319.75 157.064697 5115.549805 158.072601 21761.150391 159.080399 18249.660156 161.059692 3442.129883 168.057007 8213.980469 169.064697 26556.339844 170.072601 12950.759766 171.044098 5794.160156 171.080399 8965.330078 172.051804 3771.169922 173.059692 7669.720215 173.095993 42021.460938 177.054596 6863.879883 181.064804 3549.669922 183.044205 2816.860107 183.080505 9147.549805 184.051895 8963.959961 185.059692 18414.199219 185.096207 3652.27002 186.067505 34223.359375 187.075302 58549.460938 188.046799 4952.540039 189.054504 5134.870117 191.070206 16184.129883 196.051895 12363.290039 197.059692 29059.560547 198.067505 21191.089844 199.038895 5705.939941 199.075302 9151.730469 200.046799 15801.5 201.055298 8845.009766 201.090897 173771.796875 205.0495 3494.52002 211.075302 11970.240234 213.054596 35065.890625 213.091003 5114.859863 214.062393 219346.21875 215.070206 61758.089844 216.041702 3816.719971 219.065201 8554.570312 224.046799 26202.519531 225.054596 24629.929688 226.062393 13514.219727 227.033905 25146.400391 227.070297 5137.899902 228.041595 12446.919922 228.078293 3548.060059 229.049393 22613.919922 229.085999 126386.90625 239.070206 7318.930176 241.0495 233083.609375 241.082901 8352.969727 242.057297 214754.234375 243.065308 95012.0625 251.033707 3384.159912 252.041702 49749.929688 253.049606 54197.398438 254.057404 4006.310059 255.028702 7054.410156 256.036713 3882.830078 256.072601 4607.799805 257.080902 128475.929688 269.044495 230331.953125 270.052307 263804.3125 271.060303 11218.860352 280.036804 14879.429688 281.044403 10959.160156 284.067993 117630.976562 285.075897 350749.71875 298.047089 68520.34375 313.070709 142236.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013936053 PEPMASS=313.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B1_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O INCHI=InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 INCHIAUX=OQIQSTLJSLGHID-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936053 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936053 SCANS=2272 43.0177 19564.650391 52.9174 12722.879883 52.919201 15977.139648 55.0177 23848.570312 91.0541 15321.259766 107.012703 11447.610352 115.054199 45640.109375 117.069801 22031.699219 128.061996 53195.199219 129.069794 47290.898438 130.077606 15638.589844 131.049103 15858.0 131.085495 12294.629883 140.061996 11434.580078 141.069794 95838.203125 142.077698 18314.009766 143.085495 14345.230469 144.0569 26210.109375 145.064804 44483.878906 152.061996 14031.030273 153.069794 24056.029297 155.048996 17329.960938 155.085495 15426.919922 156.0569 14560.450195 157.064697 42655.328125 158.072601 123166.671875 159.080399 36790.878906 161.059692 12067.929688 168.057007 59523.949219 169.064697 71167.078125 170.072601 27054.330078 171.044098 45661.339844 171.080307 12807.099609 172.051804 23802.660156 173.059692 16707.210938 173.095993 59525.839844 184.051895 25317.589844 185.059692 143837.453125 186.067505 139076.953125 187.075302 94876.0625 191.070206 17231.509766 196.051895 53283.980469 197.059799 67269.601562 198.067505 30963.179688 199.039001 32929.558594 200.046799 54999.300781 201.054993 19864.259766 201.090897 151464.515625 213.054596 274169.5625 214.062393 404029.75 215.070206 42246.039062 224.046799 72404.4375 225.054596 39624.109375 226.062607 11456.55957 227.033905 55332.238281 228.041702 19160.019531 229.0495 12860.610352 229.085999 44871.140625 241.0495 659614.125 242.057404 186369.890625 243.065308 30822.839844 252.041702 50464.199219 253.049606 57740.488281 255.028793 14941.799805 257.080902 27550.169922 269.044586 245219.9375 270.052307 91077.5625 284.067993 15758.570312 285.075897 50598.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013936054 PEPMASS=313.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B1_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O INCHI=InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 INCHIAUX=OQIQSTLJSLGHID-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936054 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936054 SCANS=2273 43.017799 23862.0 52.917599 12036.099609 52.919102 15273.580078 55.017799 33962.558594 68.997002 14136.950195 91.0541 42575.480469 95.049103 11295.669922 103.054199 15569.139648 105.069801 20394.300781 115.054199 210325.515625 116.061996 27970.0 117.069801 36599.621094 121.028297 15394.570312 127.054298 20967.039062 128.061996 160371.421875 129.069794 184496.34375 130.077698 37762.191406 131.049194 36433.589844 139.054306 46215.859375 140.061996 47616.980469 141.069901 177882.265625 142.077698 20897.009766 143.049194 49553.570312 144.057007 61656.78125 145.064804 72571.59375 152.062103 28645.089844 153.069901 27587.179688 155.049103 32739.050781 156.057007 26497.679688 157.064804 196527.4375 158.072601 170577.625 159.044098 14357.139648 159.080505 24787.310547 161.059692 13903.709961 168.057007 113201.71875 169.064804 99960.75 170.072693 18359.519531 171.044098 132807.15625 172.051895 40680.878906 173.059799 16909.800781 173.0961 23097.5 183.044098 11359.639648 184.051895 30786.609375 185.059799 457961.25 186.067596 139866.84375 187.039001 21173.439453 187.075394 51103.878906 195.044098 32820.070312 196.052002 59576.519531 197.059799 83245.320312 198.067703 14102.009766 199.039001 72676.992188 200.046906 48186.339844 201.054794 22141.150391 201.091003 39473.75 212.046799 18983.179688 213.054703 602299.5625 214.0625 202289.40625 223.039093 19862.279297 224.046906 44224.890625 225.054794 35358.199219 227.033997 43092.128906 240.041901 14458.290039 241.049606 571871.625 242.057404 42719.621094 252.041595 11742.709961 253.049698 21495.179688 269.044708 78391.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013936055 PEPMASS=313.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B1_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O INCHI=InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 INCHIAUX=OQIQSTLJSLGHID-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936055 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936055 SCANS=2274 43.017799 27087.779297 51.022999 7296.850098 52.9174 11740.5 52.919102 17518.519531 55.0177 38987.050781 65.038498 18676.160156 68.997002 31105.070312 77.038498 17227.689453 78.046303 9769.410156 79.0177 10424.030273 79.0541 12699.230469 89.038498 16370.379883 91.0541 70339.523438 93.033401 11031.179688 94.041199 7966.02002 95.049103 25189.400391 102.046402 17233.669922 103.0541 38334.929688 105.033401 18036.880859 105.069801 19885.759766 114.046402 9753.110352 115.054199 543069.4375 116.061996 45511.898438 117.069801 38089.929688 118.041298 13316.080078 119.049103 6720.259766 121.028397 22754.609375 126.046402 11631.599609 127.054298 57889.371094 128.061996 463500.09375 129.033493 7317.52002 129.069794 378939.21875 130.041306 12475.080078 130.077698 31918.140625 131.049194 63521.878906 132.057007 15203.820312 133.064804 7972.700195 134.036194 6704.919922 139.054306 166698.640625 140.061996 64324.769531 141.069901 208114.390625 142.041397 18303.460938 142.077698 12110.269531 143.049194 87613.726562 144.057007 65939.742188 145.028397 8742.400391 145.064804 120964.03125 147.044006 8102.850098 152.062103 39006.019531 153.069901 21728.599609 155.048904 41544.769531 155.060898 22220.119141 156.057007 32105.660156 157.064804 425465.46875 158.036301 8249.780273 158.072601 95196.6875 159.044098 19077.880859 159.080399 8824.400391 160.052002 9356.910156 161.059692 8225.959961 167.049194 24756.269531 168.057007 96767.4375 169.064896 94339.601562 170.036194 13429.290039 171.044098 196380.96875 172.051895 28880.890625 173.059692 12401.040039 181.064896 8087.27002 183.044098 10320.469727 184.051895 54351.871094 185.059799 667549.6875 186.031204 12393.490234 186.067596 53168.578125 187.039001 25121.380859 187.075394 13491.709961 195.044205 50749.421875 196.052002 28257.080078 197.059799 61812.109375 198.031296 7307.509766 199.039093 64940.800781 200.046906 18855.810547 201.054703 13402.429688 211.039001 16777.669922 212.046906 31584.570312 213.054703 521607.1875 214.0625 45887.128906 223.039093 16275.990234 224.046997 11797.740234 225.054794 16041.830078 227.033997 16974.830078 240.041901 9617.549805 241.049606 205504.734375 269.0448 11559.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013936056 PEPMASS=313.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Aflatoxin B1_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O INCHI=InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 INCHIAUX=OQIQSTLJSLGHID-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936056 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936056 SCANS=2275 51.0229 11938.200195 52.919102 11699.330078 55.017799 20700.939453 65.038498 25969.820312 68.997002 22186.0 77.038498 39912.769531 78.046303 13301.240234 89.038498 49746.570312 91.0541 49739.578125 95.049103 32116.449219 102.046402 31919.560547 103.0541 38497.601562 105.033401 12202.599609 113.038597 11734.089844 114.046402 16452.339844 115.054199 463305.375 116.061996 17905.529297 117.069801 21197.580078 126.046402 20803.789062 127.054298 93377.117188 128.061996 607941.0625 129.069794 158021.296875 130.041306 13501.910156 130.077606 14589.620117 131.049103 45398.820312 139.054199 171477.34375 140.061996 26954.320312 141.069901 110561.65625 142.041397 17212.140625 143.049103 39044.621094 144.057007 31249.160156 145.064804 135404.78125 152.062103 29200.179688 153.069901 17128.669922 155.048904 49400.191406 155.060806 32112.720703 156.057007 27324.189453 157.064804 209271.859375 158.072601 80406.84375 159.044006 14125.400391 159.080399 16730.929688 167.049194 12169.389648 168.057007 65078.988281 169.064804 64675.621094 170.036301 13919.030273 170.072601 12967.540039 171.044098 106873.0625 172.051804 21527.769531 173.059799 11712.730469 173.0961 25393.330078 183.044098 14523.049805 184.051895 53185.5 185.059799 345325.15625 186.067505 84025.21875 187.039001 16706.880859 187.075394 49093.949219 195.044098 29397.830078 196.051895 38683.359375 197.059799 62111.179688 198.067596 17082.800781 199.039001 47353.800781 200.046799 34780.96875 201.054901 16810.820312 201.091003 96068.0 211.039001 19562.769531 212.046799 17150.429688 213.054703 412106.53125 214.0625 241864.828125 215.070297 35060.769531 223.039093 14987.099609 224.046906 45934.058594 225.054703 37030.058594 227.033905 46481.089844 228.041702 13056.089844 229.0495 14719.370117 229.085999 68963.710938 240.041794 12156.580078 241.049606 620312.8125 242.057404 174822.546875 243.065308 58687.761719 252.041702 47137.0 253.049606 58257.011719 255.0289 14188.919922 257.080994 83262.953125 269.044586 283273.78125 270.052399 218792.546875 280.036804 13992.549805 284.067993 98886.039062 285.075897 289888.0625 298.047302 65367.878906 313.070801 132878.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013936057 PEPMASS=329.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G1_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 INCHIAUX=XWIYFDMXXLINPU-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936057 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936057 SCANS=2276 41.107899 885.380005 41.207699 627.51001 42.962299 799.590027 43.746101 711.599976 44.603199 791.549988 45.208599 740.200012 47.021 758.960022 47.578499 807.549988 49.319599 754.320007 52.917301 17243.449219 52.9188 17422.300781 52.919998 8491.849609 53.600498 592.780029 55.483601 676.710022 56.4795 611.929993 56.503101 852.27002 60.735699 949.280029 65.050598 1008.039978 67.542099 920.320007 70.013901 809.289978 70.811203 907.02002 78.426598 897.48999 80.994202 851.01001 81.4188 591.469971 88.160103 586.419983 89.8657 603.880005 91.053596 884.080017 92.4347 742.820007 95.135201 936.5 97.012398 565.460022 100.953903 579.169983 102.7145 538.169983 114.153702 687.0 117.855103 544.539978 120.365501 902.650024 123.043198 538.77002 126.784103 918.340027 127.463501 654.140015 143.236801 865.119995 147.674103 1417.5 147.696793 947.27002 147.706299 720.859985 150.306595 565.049988 154.662796 875.02002 154.676102 1147.089966 159.906998 766.98999 164.875107 820.48999 166.516907 526.900024 178.793793 588.77002 185.1828 884.02002 202.392197 719.929993 216.339798 584.929993 216.709503 553.210022 218.613602 539.719971 220.188507 947.070007 243.065002 21896.859375 254.993805 653.830017 263.460693 548.77002 273.508606 843.969971 283.060394 5646.75 288.521088 541.27002 301.070801 4014.949951 302.415894 548.609985 305.972595 552.179993 311.05481 52784.859375 324.045593 917.869995 327.589813 2282.850098 329.065491 5253681.5 330.549591 3971.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013936058 PEPMASS=329.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G1_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 INCHIAUX=XWIYFDMXXLINPU-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936058 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936058 SCANS=2277 52.917702 8021.180176 52.919399 4990.930176 55.017799 4996.959961 95.012703 7208.339844 147.673401 12825.69043 147.6996 12145.019531 185.059601 4443.810059 187.075195 5124.350098 197.059601 4324.22998 199.075195 10061.360352 200.046997 6055.350098 201.091003 5022.810059 205.085693 11609.150391 211.075195 4529.140137 213.054504 9418.700195 214.062393 29103.199219 215.070297 74946.242188 225.054596 7680.589844 226.062195 9973.089844 227.070297 18687.070312 229.085907 8023.540039 233.080902 50215.210938 239.070496 7395.890137 241.0495 14273.410156 242.057297 22734.660156 243.065201 654984.4375 253.049896 8619.280273 255.065201 43441.378906 257.075287 20038.810547 261.075806 17889.269531 267.062988 13514.280273 268.036591 16549.279297 269.044189 5576.259766 270.052307 46019.539062 273.075989 5873.209961 282.05249 16956.759766 283.060211 253562.1875 285.068695 16506.859375 296.031586 16295.650391 300.062897 41543.261719 301.070892 88690.710938 311.055115 513782.34375 314.042297 10439.879883 329.065491 1516980.375 END IONS BEGIN IONS TITLE=CCMSLIB00013936059 PEPMASS=329.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G1_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 INCHIAUX=XWIYFDMXXLINPU-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936059 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936059 SCANS=2278 128.061996 80132.742188 141.069794 96410.320312 143.085495 79404.179688 153.069901 94144.773438 169.064697 150798.0625 171.080399 136280.125 181.064697 84777.890625 185.059692 132775.078125 187.075302 92987.039062 197.059799 143836.203125 199.075394 190571.09375 200.046799 482390.15625 205.085999 174034.40625 212.046799 82274.992188 213.054703 163558.984375 214.0625 1082334.625 215.070206 1737925.5 225.054703 161520.328125 226.0625 147843.65625 227.070297 297712.5 228.041702 82027.46875 233.080902 189516.546875 239.070404 94012.8125 240.041901 103609.882812 241.049606 215383.78125 242.057404 204309.46875 243.065308 3272127.0 253.049606 109675.882812 255.065399 435609.5625 268.036804 231872.828125 270.052399 126251.648438 283.060303 762929.375 301.070801 84580.109375 311.055298 436617.28125 329.065887 291148.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013936060 PEPMASS=329.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G1_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 INCHIAUX=XWIYFDMXXLINPU-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936060 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936060 SCANS=2279 55.017799 128568.328125 115.054298 270605.59375 128.062103 561930.5625 129.069901 251628.703125 141.069901 481498.78125 143.085602 157465.546875 145.064804 171127.796875 152.062103 207448.703125 153.070007 258789.9375 156.057007 152021.8125 157.064804 189257.484375 159.080505 124809.523438 168.057098 218668.0625 169.064896 499423.375 171.044205 188570.375 171.080505 206327.375 181.064896 187214.921875 183.044098 135936.96875 184.051895 449083.875 185.059799 340561.40625 196.052002 129783.59375 197.059906 372524.71875 198.067703 121123.929688 199.039093 661035.125 199.075302 251693.671875 200.046906 3014720.25 205.085999 131556.484375 212.046906 343233.3125 213.054794 425977.1875 214.0625 2204482.25 215.070297 2253945.25 225.054794 243331.703125 227.070404 375202.6875 228.041794 276998.9375 240.041901 248903.203125 241.049606 230361.328125 242.057495 133056.453125 243.065399 1029034.9375 255.065399 250580.609375 267.028992 146190.28125 268.036804 199962.125 283.060303 131261.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013936061 PEPMASS=329.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G1_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 INCHIAUX=XWIYFDMXXLINPU-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936061 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936061 SCANS=2280 55.017799 133182.515625 89.038498 118990.703125 91.0541 290459.59375 115.054199 1093744.0 116.061996 184251.5 117.069801 149833.734375 127.054298 152297.578125 128.061996 1609929.25 129.069794 407699.4375 131.049103 135301.296875 139.054199 287513.65625 140.061996 173013.9375 141.069901 788273.8125 144.057007 486164.21875 145.064804 327959.90625 152.062103 454289.96875 153.069901 239130.859375 155.049103 386990.25 156.057007 395754.53125 157.064804 279308.09375 168.057007 347966.71875 169.064804 560644.125 171.044098 918898.0 172.051804 239248.015625 181.064804 140330.296875 183.044098 353242.4375 184.051895 756320.25 185.059799 425396.21875 196.052002 128687.8125 197.059799 384307.0 199.039001 2381493.5 199.074707 127597.492188 200.046799 3814694.0 211.039001 300723.0625 212.046799 340466.8125 213.054703 549416.0 214.0625 1065584.125 215.070297 675043.8125 225.054703 143651.234375 227.070404 154279.609375 228.041702 210676.984375 239.033997 143460.6875 240.041794 130707.726562 267.0289 131608.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013936062 PEPMASS=329.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G1_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 INCHIAUX=XWIYFDMXXLINPU-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936062 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936062 SCANS=2281 55.017601 144366.71875 68.996902 151977.3125 77.038399 163961.59375 89.038399 287186.875 91.054001 525959.8125 95.048897 216814.921875 102.046204 267545.75 103.017601 173918.09375 103.054001 232226.40625 115.054001 3291394.5 116.061897 412457.375 117.069702 174188.3125 127.0541 501575.03125 128.061905 3123095.0 129.069702 482310.53125 130.041199 131924.375 131.048996 238216.296875 139.054092 853415.5 140.061905 250362.28125 141.069794 888760.3125 143.049103 321288.65625 144.0569 932689.1875 145.064697 588964.25 152.061996 626928.0 153.069794 170311.625 155.048996 929788.6875 156.0569 450660.90625 157.064697 338656.15625 168.057007 323536.53125 169.064804 448450.03125 171.044006 2346444.0 172.051804 252694.0625 183.044098 774664.125 184.051895 573596.6875 185.059692 416319.46875 197.059906 284958.40625 199.039001 3539192.75 200.046799 2172868.0 211.039093 401302.875 212.046906 156230.28125 213.054703 412156.9375 214.0625 245636.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013936063 PEPMASS=329.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Aflatoxin G1_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OC=C[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 INCHIAUX=XWIYFDMXXLINPU-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936063 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936063 SCANS=2282 77.038399 351296.46875 89.038399 443546.9375 91.0541 388390.375 95.049004 259378.953125 102.046303 465784.5625 115.0541 3668291.5 126.046303 311262.125 127.054199 618777.25 128.061996 2051371.625 129.069794 301950.96875 139.054199 802529.6875 141.069794 616956.75 143.049103 293293.8125 144.0569 401204.96875 145.064804 579889.6875 152.061996 471878.96875 153.069901 212313.21875 155.048996 693592.3125 156.0569 266286.375 157.064697 257044.765625 168.057007 290721.09375 169.064804 493547.21875 171.044098 1585723.125 183.044098 492746.90625 184.051895 600349.4375 185.059692 430210.34375 197.059799 419887.3125 199.039001 2603501.5 199.074997 231798.96875 200.046799 3437211.0 211.039093 337668.78125 212.046799 378705.9375 213.054703 647476.0625 214.0625 1913379.375 215.070297 2045155.125 225.054703 300514.03125 227.070404 430529.46875 228.041702 302824.15625 239.033997 191471.5625 240.041901 284075.0625 241.049606 348048.28125 242.057495 245133.984375 243.065399 3358376.5 255.065399 558947.8125 267.028992 299194.875 268.036896 403648.21875 283.060394 1164134.25 311.055298 849439.5 329.065796 693585.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013936064 PEPMASS=331.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G2_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OCC[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WPCVRWVBBXIRMA-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936064 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936064 SCANS=2283 40.2724 99.059998 40.509602 173.600006 40.518902 101.870003 40.666199 753.27002 40.695599 92.290001 40.716301 832.570007 40.846401 83.370003 40.889 764.700012 40.9175 300.579987 40.958801 132.479996 41.046902 90.940002 41.236801 83.720001 41.262901 96.019997 41.3792 575.580017 41.447601 398.109985 41.4963 676.119995 41.533798 100.449997 41.552799 84.410004 41.585899 97.910004 41.677101 1474.349976 41.954498 106.029999 42.346401 165.729996 42.3493 102.900002 42.454601 85.510002 42.673901 92.199997 42.689899 181.020004 42.756802 997.25 42.757702 1171.160034 42.8353 88.059998 42.855999 289.26001 42.997601 110.519997 43.076801 87.639999 43.142899 232.199997 43.190899 1034.180054 43.307701 1008.51001 43.3722 536.890015 43.456402 274.570007 43.574699 104.639999 43.5788 409.299988 43.625198 913.47998 43.734402 154.429993 43.752701 524.929993 43.873501 129.699997 44.081799 136.809998 44.118698 1287.800049 44.122601 253.289993 44.1796 87.879997 44.253399 868.659973 44.320202 1652.560059 44.3396 88.150002 44.351601 628.840027 44.4039 542.570007 44.463299 99.379997 44.565201 272.200012 44.5825 94.160004 44.637299 91.43 44.776798 194.190002 44.8535 1361.449951 44.865398 1118.0 44.918499 106.480003 44.945301 136.559998 44.9874 82.129997 44.996399 88.260002 45.008202 955.669983 45.026699 186.869995 45.081501 409.459991 45.2467 475.839996 45.314301 1203.910034 45.367001 814.219971 45.381001 93.760002 45.6022 220.179993 45.6982 1085.859985 45.736099 425.950012 45.833698 238.820007 45.940899 1669.119995 46.02 686.390015 46.082401 94.279999 46.2258 257.790009 46.412701 1085.439941 46.422501 97.370003 46.6021 206.960007 46.651798 88.0 46.6903 128.440002 46.947899 578.900024 47.153801 641.200012 47.229801 302.769989 47.342701 1792.449951 47.398899 563.320007 47.401699 272.910004 47.474998 1055.98999 47.699699 113.860001 47.852501 805.940002 48.0 1009.97998 48.070202 528.309998 48.075401 280.589996 48.187199 1776.47998 48.221001 115.860001 48.2873 1029.180054 48.318901 263.369995 48.375999 567.51001 48.397999 1028.030029 48.574902 94.230003 48.637901 955.059998 48.738201 1929.880005 48.7826 566.039978 48.789101 88.68 48.900398 98.970001 49.0606 173.020004 49.0737 141.759995 49.128601 124.800003 49.218899 1199.579956 49.335499 109.440002 49.596298 138.229996 49.657902 89.339996 49.7174 106.839996 49.778 129.869995 49.8279 572.909973 49.903599 139.110001 50.052502 957.669983 50.139702 399.420013 50.169701 296.01001 50.2761 88.199997 50.394699 1290.199951 50.533699 237.5 50.6497 100.839996 50.7397 1057.709961 50.749199 225.169998 50.819199 85.470001 50.910599 487.76001 51.048401 721.219971 51.062401 282.609985 51.0793 118.419998 51.375702 321.720001 51.575699 294.679993 51.605701 98.160004 51.690201 1175.280029 51.717899 1803.089966 51.750198 135.289993 51.774899 85.93 51.852699 105.650002 52.321899 534.419983 52.4235 98.669998 52.588902 629.72998 52.722801 960.940002 52.791599 706.619995 52.859501 789.219971 52.910702 96.349998 52.915199 1438.530029 52.917 29697.849609 52.9184 33471.539062 52.919998 21891.089844 52.921398 4425.310059 52.924 646.799988 53.042301 98.050003 53.112598 120.339996 53.123699 1068.680054 53.224201 385.570007 53.275002 623.710022 53.316101 134.979996 53.4828 277.679993 53.561001 287.040009 53.707901 100.160004 53.9319 103.540001 53.972 105.639999 54.1087 277.170013 54.326302 104.760002 54.391399 809.469971 54.528702 102.889999 54.732399 90.339996 54.945499 995.640015 55.0555 123.019997 55.183102 290.209991 55.240398 139.660004 55.253201 444.570007 55.347198 102.529999 55.3494 102.489998 55.4869 195.830002 55.612499 570.880005 55.632599 617.900024 55.693199 291.220001 55.9104 574.349976 56.269798 89.339996 56.441002 133.830002 56.4431 1245.339966 56.526798 728.900024 56.568901 1026.400024 57.0117 1188.709961 57.077999 98.730003 57.087898 929.080017 57.113602 140.729996 57.325901 87.379997 57.444698 102.790001 57.456501 613.530029 57.463902 303.049988 57.571201 194.320007 57.642399 81.669998 57.7328 1073.209961 57.796799 107.279999 57.800201 93.209999 57.838402 102.470001 57.917301 244.139999 58.092899 489.410004 58.130199 119.980003 58.321301 108.82 58.418098 1346.790039 58.563301 1675.5 58.6422 880.109985 58.807899 241.589996 58.9869 128.860001 59.3064 87.669998 59.3484 104.82 59.401299 452.059998 59.462502 114.440002 59.486801 502.089996 59.552502 764.179993 59.686901 868.409973 59.844898 196.339996 59.8979 89.379997 60.0345 80.860001 60.051399 321.420013 60.1078 107.839996 60.437 557.119995 60.5741 90.650002 60.597599 1926.890015 60.7243 136.449997 60.773201 191.330002 60.9627 271.519989 61.1693 900.820007 61.337101 90.18 61.452801 112.519997 61.584499 1115.73999 61.601002 526.940002 61.6134 96.089996 61.669701 395.399994 61.676399 475.950012 61.690601 184.380005 61.769001 277.950012 62.0117 138.690002 62.095001 397.690002 62.1366 199.460007 62.375301 202.729996 62.395699 762.22998 62.485901 930.450012 62.509201 879.98999 62.5182 381.920013 62.736099 442.790009 62.805901 1040.819946 63.081902 390.149994 63.2145 1503.869995 63.3382 561.97998 63.6161 1379.310059 63.951698 131.279999 64.136597 187.889999 64.197403 702.030029 64.332298 88.07 64.455597 596.049988 64.574699 671.150024 64.584702 94.370003 64.708 100.629997 64.758797 854.02002 64.792 977.559998 64.802597 1314.319946 64.8097 838.190002 65.102798 397.570007 65.131104 778.840027 65.162498 1179.01001 65.3517 90.300003 65.503197 189.190002 65.526299 686.97998 65.986603 1073.640015 66.110901 277.820007 66.272697 106.410004 66.942001 185.970001 67.099701 828.140015 67.131203 106.440002 67.203102 808.619995 67.5168 1052.01001 68.526802 1099.339966 68.770897 1393.48999 68.928299 88.809998 69.000397 511.709991 69.015602 930.039978 69.030502 92.190002 69.072998 183.440002 69.150002 420.329987 69.2911 542.909973 69.825996 397.670013 69.8311 99.629997 70.1101 1099.780029 70.235199 644.0 70.465797 524.02002 70.610901 101.599998 70.7089 1141.280029 70.765297 676.809998 70.787598 1172.530029 70.985298 359.890015 71.160103 102.610001 71.289101 129.110001 71.803398 126.230003 71.990501 92.389999 72.073799 556.789978 72.106003 91.209999 72.221298 91.580002 72.271202 100.629997 73.317101 907.570007 73.681099 846.440002 73.978897 283.359985 74.678101 90.580002 74.7481 601.25 74.801102 109.68 75.0989 105.309998 75.174103 117.120003 75.296997 98.300003 75.414497 251.210007 75.496498 1165.849976 75.544899 97.389999 75.644897 1021.72998 75.7808 94.419998 75.816803 92.080002 75.821297 165.970001 76.069504 1459.920044 76.090401 121.220001 76.244003 88.489998 76.479897 1180.589966 76.518097 1148.869995 76.573402 490.130005 76.592003 880.409973 76.648499 1600.569946 76.923203 1005.309998 76.965401 758.289978 77.503899 111.040001 78.021797 88.550003 78.089401 100.800003 78.111504 290.359985 78.130096 95.68 78.5177 557.359985 78.650803 373.529999 79.574203 209.839996 79.611603 365.670013 79.659897 512.780029 79.773598 291.640015 79.871902 150.889999 80.209396 612.890015 80.498001 621.73999 80.5783 1053.910034 80.641403 1055.300049 80.763 342.670013 80.775299 125.339996 81.363403 107.75 81.378899 94.18 81.584297 91.029999 81.870796 587.890015 81.948799 95.209999 81.985298 126.080002 82.046097 115.389999 82.135201 105.580002 82.245201 95.339996 82.330902 1109.560059 82.693001 178.229996 83.096703 95.669998 83.129898 1045.550049 83.383698 95.610001 83.781998 1076.589966 83.827797 99.440002 83.9673 570.47998 84.073799 1949.060059 84.234802 304.410004 84.469002 103.639999 84.516197 150.220001 84.545799 155.199997 84.640404 844.460022 84.665703 93.449997 85.1614 422.98999 85.346397 605.72998 85.848801 109.919998 85.866302 847.590027 86.012398 991.400024 86.0326 730.26001 86.258202 111.790001 86.343002 102.610001 86.855301 1585.199951 87.117897 444.75 87.695099 633.169983 88.296097 1062.52002 88.878998 688.77002 89.397003 646.719971 89.503799 109.580002 89.761497 1921.930054 90.189903 577.210022 90.382599 108.18 90.797501 105.050003 90.848099 99.919998 90.9758 387.920013 91.284103 644.0 91.679901 95.139999 91.944199 396.75 92.093498 165.039993 92.4683 627.580017 92.876297 1040.280029 93.4011 441.540009 93.490601 535.030029 93.4953 99.699997 93.552597 342.880005 93.6381 739.150024 93.940804 119.300003 94.443199 1048.959961 94.702003 89.139999 94.935204 1891.099976 95.3134 97.410004 95.832603 690.619995 95.845497 270.829987 96.237396 99.019997 96.248596 95.32 96.294403 707.570007 97.415398 615.429993 97.931099 98.5 97.956398 807.25 98.803802 106.830002 98.993103 984.359985 99.065903 203.270004 99.402802 101.510002 99.676903 106.07 99.946098 1699.410034 100.143501 654.469971 100.445503 106.110001 100.674103 100.800003 100.985802 1167.349976 102.515404 772.25 102.673698 1097.839966 102.8451 96.360001 102.924103 113.110001 103.211304 733.130005 103.249298 101.800003 103.288101 288.130005 103.453903 95.870003 106.9039 84.18 107.474899 539.969971 107.6651 89.050003 107.847504 1244.040039 108.161201 185.380005 109.039597 233.149994 109.474701 335.970001 109.849403 194.210007 110.065399 103.449997 110.221802 120.989998 110.354698 104.309998 110.401001 178.220001 111.698402 318.660004 112.327499 245.919998 112.406197 346.649994 112.830299 122.589996 112.956902 1105.5 113.098503 247.300003 113.619698 292.980011 113.743797 583.679993 113.842697 95.160004 114.721603 131.509995 115.029404 95.959999 115.6008 241.860001 115.660301 116.980003 115.927597 706.169983 116.246002 1098.119995 116.475304 268.290009 116.525299 1136.469971 116.611504 266.929993 116.795799 518.690002 117.070099 106.339996 117.395699 319.130005 117.790001 1213.829956 118.301102 99.559998 118.308197 210.330002 119.553497 112.980003 120.008698 104.940002 120.408997 919.429993 120.435204 978.340027 120.624001 557.309998 121.498398 633.049988 121.977097 726.190002 122.177399 475.980011 122.604202 715.780029 123.134102 92.050003 123.233803 124.629997 123.580803 804.530029 123.811798 333.200012 124.052002 1723.51001 124.663696 96.82 125.6465 447.140015 125.744301 492.339996 125.860703 432.140015 126.2864 986.159973 126.774002 95.5 127.187401 555.440002 128.216507 994.289978 128.340805 148.759995 128.400604 572.48999 128.722595 565.549988 129.660995 101.230003 129.948105 102.080002 130.0961 117.629997 130.142303 567.799988 131.140305 1695.560059 131.471603 1031.290039 131.627594 102.360001 131.731094 107.580002 132.111206 92.879997 132.290604 1153.25 132.5755 97.879997 132.817093 1132.099976 132.871307 94.059998 133.468704 1372.319946 133.768799 618.840027 134.426193 593.349976 134.442703 1029.97998 134.596497 92.75 134.903305 182.369995 135.022202 583.780029 135.064102 1101.810059 135.158005 99.449997 135.231003 769.210022 135.564301 101.290001 135.6409 312.649994 135.8508 424.299988 136.578201 268.700012 137.208206 282.25 138.008606 100.059998 138.444595 102.470001 138.480301 369.5 139.433304 103.010002 140.069107 200.770004 140.553696 95.800003 141.032898 581.340027 141.229401 114.400002 141.7621 97.699997 141.881699 103.099998 142.157898 140.509995 142.563095 104.300003 142.782806 95.57 142.862 433.359985 142.990295 828.030029 143.740707 308.920013 143.940598 1040.25 144.343201 2231.879883 144.741501 935.690002 146.480392 616.52002 146.9617 141.960007 147.079193 371.579987 147.401505 154.559998 147.429993 118.309998 147.633896 1978.910034 147.657898 147.880005 147.673004 809.77002 147.680801 512.039978 147.702698 1123.630005 148.450607 578.309998 148.966293 96.720001 149.378296 1456.869995 149.462204 944.570007 149.906006 101.459999 149.939301 94.800003 150.000305 410.540009 150.612595 117.230003 150.635101 194.779999 150.940994 109.919998 151.205093 617.109985 151.511307 94.360001 152.284698 96.349998 152.823593 977.789978 153.541901 99.32 153.838501 279.01001 154.108902 228.880005 154.273895 280.73999 154.662201 14028.389648 154.675995 1485.680054 154.799896 102.940002 155.185303 1121.910034 155.895203 1034.810059 157.492004 94.150002 157.881805 546.919983 158.019897 111.300003 158.408798 583.330017 158.979095 920.049988 159.254898 404.720001 159.322403 95.730003 159.415497 129.839996 160.134903 661.119995 160.370407 526.369995 160.532593 120.589996 160.753098 1467.540039 161.217606 556.950012 161.271301 199.080002 162.180298 570.840027 162.337006 1194.550049 163.983307 298.619995 164.961105 899.659973 165.020798 1247.949951 166.098099 103.739998 166.389496 1265.550049 166.574997 89.82 167.323196 814.590027 167.339493 837.030029 167.861298 1655.199951 168.4142 653.950012 170.689606 103.389999 172.176498 96.470001 172.765594 644.169983 172.897202 716.940002 172.956207 528.369995 174.112106 146.529999 174.141403 417.910004 174.163803 603.570007 174.370895 659.51001 174.757706 1439.48999 174.797302 1947.680054 174.909897 96.790001 174.946594 524.419983 175.433899 1596.920044 177.2146 633.98999 177.770599 195.289993 178.469299 111.330002 178.897995 1135.5 179.093399 102.339996 179.111496 430.220001 179.197296 97.82 179.284698 86.940002 179.743896 497.640015 181.472107 203.660004 184.581299 105.480003 184.817902 96.160004 185.630005 99.379997 185.814606 129.789993 185.854202 1251.040039 190.308701 324.390015 192.234604 1033.380005 192.959106 105.800003 192.975693 792.830017 193.610504 198.990005 193.670898 606.25 195.235199 1198.689941 195.856506 282.850006 196.882706 859.02002 197.078705 445.559998 197.098404 101.669998 197.163803 274.429993 199.005402 577.090027 200.119705 101.660004 200.899704 141.919998 202.207108 902.72998 202.899597 1919.140015 202.938904 121.739998 203.9841 95.080002 205.003799 325.209991 205.4431 790.02002 205.877701 95.279999 206.001602 97.019997 206.547302 139.800003 207.052704 1936.0 210.348907 1103.01001 210.629501 557.98999 210.673996 243.279999 211.996902 102.660004 212.484695 96.980003 212.947693 357.559998 213.743698 144.089996 214.543594 359.309998 214.717804 154.710007 214.829697 1119.369995 215.078995 231.940002 217.232697 232.300003 217.942398 109.010002 219.212204 285.690002 219.320007 106.849998 220.066193 264.26001 223.261902 1059.400024 223.799896 132.860001 224.041 154.309998 224.517807 103.559998 225.5896 764.099976 230.205505 250.169998 230.271698 326.929993 230.579803 1069.680054 230.665298 109.25 230.803894 128.259995 231.769897 632.400024 231.805801 496.730011 235.047501 105.010002 237.759399 1495.119995 238.7341 905.580017 239.496597 1106.670044 240.684204 1593.030029 241.240997 98.169998 241.777603 102.389999 242.716202 830.200012 243.793594 674.809998 245.080093 3131.959961 246.734695 569.200012 248.033798 109.5 248.074402 98.75 248.277405 650.599976 248.700897 1365.280029 251.207504 106.629997 251.473694 527.299988 251.740005 94.019997 252.633102 117.959999 253.473099 106.25 255.178894 114.910004 260.027588 686.119995 260.240601 1462.699951 262.56781 102.5 263.4664 595.440002 263.667511 288.799988 264.303314 869.01001 265.05191 815.820007 266.513489 208.369995 268.10611 569.72998 268.573212 294.529999 268.878998 100.18 268.939301 1291.959961 269.891998 381.100006 271.307587 682.469971 272.746704 1130.040039 273.052002 559.47998 274.779999 1013.460022 275.055115 1225.170044 277.461212 135.259995 278.588898 108.910004 279.100098 111.440002 279.57959 154.960007 281.382202 137.509995 282.282593 99.870003 282.750885 118.43 282.956085 138.889999 284.027191 110.07 284.797485 1119.859985 285.07431 173.059998 289.453308 164.279999 290.260803 110.93 290.982086 715.48999 293.661591 207.559998 295.366089 352.720001 302.612701 283.730011 303.083893 3517.100098 303.4375 134.350006 303.594299 924.109985 304.250793 333.799988 304.7453 1021.109985 310.239197 461.630005 310.604004 1130.040039 310.993591 107.0 313.071014 70480.71875 314.510498 163.0 316.363403 1121.359985 319.172791 837.070007 323.607208 1101.910034 324.523895 1070.300049 325.868988 357.029999 325.916412 109.279999 327.320801 481.410004 328.350189 1262.51001 329.592102 12879.030273 331.081085 20410104.0 332.579102 10544.549805 333.669098 363.130005 334.457611 513.340027 336.212006 103.739998 336.316498 100.389999 337.817505 654.289978 339.37561 99.379997 341.211212 90.190002 END IONS BEGIN IONS TITLE=CCMSLIB00013936065 PEPMASS=331.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G2_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OCC[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WPCVRWVBBXIRMA-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936065 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936065 SCANS=2284 52.916801 4808.890137 52.918098 18264.400391 52.919701 8899.269531 52.921001 1037.77002 55.017601 1723.01001 109.028503 4362.52002 154.663193 2555.370117 154.677704 1249.290039 171.080597 1380.680054 173.095795 939.900024 181.065994 773.539978 185.096497 791.630005 187.074905 3976.02002 189.054596 8973.740234 189.090607 1564.130005 191.069794 3956.550049 199.074905 5622.0 201.054901 7006.25 201.090805 37971.910156 203.070007 15193.910156 207.101807 1749.410034 211.074707 1912.469971 213.091003 21705.779297 214.062302 4254.970215 215.070297 26551.099609 216.078003 14548.349609 217.049606 3640.419922 217.0858 46243.890625 225.054703 1791.859985 226.061905 2178.149902 227.070099 30780.240234 229.049194 8280.910156 229.0858 79934.726562 231.064499 8617.450195 235.096405 28809.289062 239.070297 1929.180054 241.0858 54401.910156 242.057297 13834.290039 243.065094 109007.820312 244.070496 9045.290039 245.048904 3469.719971 245.0802 358760.75 245.109207 1055.550049 247.059296 852.809998 254.057007 2507.879883 257.045105 40287.359375 257.080688 180060.734375 259.060394 2276.370117 259.095215 1584.47998 263.0914 3214.860107 267.06601 1451.689941 269.049286 983.25 269.080811 56541.25 270.052185 9201.910156 272.06781 23076.019531 273.077789 795.51001 275.054993 188885.203125 275.088104 3901.719971 283.05899 1456.560059 284.067596 1353.23999 285.042206 11953.980469 285.0755 328016.875 287.05719 18471.220703 287.091492 67989.617188 289.033691 7447.779785 295.059906 15279.400391 298.045898 1800.109985 301.070709 5902.160156 303.050598 17582.369141 303.086212 242032.1875 303.123199 1383.829956 313.070496 1176155.75 316.058014 12167.780273 329.592896 7793.839844 331.081085 7445124.5 332.5802 8587.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013936066 PEPMASS=331.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G2_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OCC[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WPCVRWVBBXIRMA-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936066 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936066 SCANS=2285 187.075302 166880.703125 189.054504 470322.65625 199.075302 151791.921875 201.054596 272634.65625 201.090897 637882.0 203.070206 146533.5625 213.091003 160273.453125 214.062393 221790.046875 215.070099 285844.9375 216.077499 246033.953125 217.085602 928389.125 227.070297 339941.4375 229.0495 208602.875 229.085907 662957.25 241.085907 428844.9375 242.057297 222426.046875 243.065201 536849.875 245.080597 2399632.25 257.044708 539425.0 257.080811 952190.625 269.080811 175515.125 275.054993 676144.5625 285.074707 1312813.625 303.085205 380879.0 313.070709 1401892.75 331.081207 1455948.0 END IONS BEGIN IONS TITLE=CCMSLIB00013936067 PEPMASS=331.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G2_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OCC[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WPCVRWVBBXIRMA-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936067 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936067 SCANS=2286 43.017799 157529.203125 55.0177 253064.5625 91.0541 191679.21875 105.069801 177214.125 109.028297 305269.46875 115.054199 304537.25 117.069801 203942.515625 128.061996 411587.65625 129.069794 362251.40625 131.049103 158657.765625 133.064697 154395.4375 141.069794 392476.53125 142.077698 179686.40625 143.085495 200098.625 145.064804 418472.40625 147.044006 222722.515625 152.061996 169588.859375 153.069794 322053.46875 155.085495 219812.84375 157.064697 240057.234375 158.072601 318211.65625 159.080399 260888.3125 161.059601 238615.953125 169.064697 363356.78125 170.072495 224635.0625 171.044098 253309.1875 171.080399 273543.4375 173.059692 449261.9375 173.095993 272086.5625 175.038895 251431.859375 181.064697 160902.640625 183.080399 143158.8125 185.059692 396456.5625 186.067398 337594.375 187.075302 341936.3125 189.054596 2804664.5 189.090698 197228.296875 191.070206 160369.046875 197.059692 275115.625 198.067505 304885.96875 199.039001 201315.671875 199.075302 291107.96875 200.046707 199130.1875 201.054398 809602.375 201.090897 987104.375 202.061203 288058.0 203.033798 180586.453125 203.070206 210170.84375 211.075302 143556.9375 212.046707 216778.328125 213.054504 214524.5625 214.062393 655755.0 215.070007 454802.96875 216.077194 334645.40625 217.048996 190622.03125 217.085693 2162942.25 225.054596 238153.8125 226.062393 245855.078125 227.070297 466102.375 228.078094 138646.953125 229.0495 470883.03125 229.085907 489206.59375 241.049805 152624.46875 241.0858 336207.6875 242.057297 284784.4375 243.065201 377222.78125 245.080704 1391965.25 257.044586 555957.125 257.080688 509194.84375 275.054993 289650.0 285.075806 425264.53125 313.070709 168988.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013936068 PEPMASS=331.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G2_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OCC[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WPCVRWVBBXIRMA-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936068 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936068 SCANS=2287 43.0177 237113.421875 55.0177 344599.53125 79.0541 207492.328125 91.0541 679196.6875 103.0541 352424.53125 105.069801 552531.1875 109.028297 254988.484375 115.054199 1400217.625 116.061996 199496.046875 117.069801 513288.03125 118.041298 309249.71875 119.049103 193949.21875 128.061996 1205913.25 129.069794 755659.375 131.049194 547734.5 133.064804 376496.78125 141.069901 947430.5 142.077698 254687.328125 143.049194 441281.4375 143.085495 202968.125 144.057007 309416.0625 145.064804 943978.25 146.036194 451405.84375 147.044098 316531.8125 152.062103 421366.6875 153.069901 481453.125 155.048996 218200.21875 157.064804 489457.78125 158.072693 604625.25 159.044098 311059.21875 159.080505 272687.78125 161.059799 388089.96875 168.057007 193956.9375 169.064804 575692.4375 170.072693 228808.625 171.044098 598644.9375 171.080505 235150.1875 173.059799 750784.5625 174.067596 244647.5 175.039001 419392.1875 185.059799 762330.625 186.067505 437391.09375 187.039093 318355.25 187.0755 263514.65625 188.046906 198540.28125 189.054703 3719444.75 197.059906 348618.34375 198.067703 277769.28125 199.039093 272635.375 199.0755 211802.5625 200.046707 331288.5 201.054398 967199.0625 201.091003 406230.40625 202.0616 490436.5 212.046906 440872.46875 213.054794 423674.625 214.062607 552359.1875 215.070297 332295.0 217.085999 1117658.25 225.054901 252863.203125 227.070496 217332.953125 229.049698 279447.28125 245.0811 213163.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013936069 PEPMASS=331.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin G2_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OCC[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WPCVRWVBBXIRMA-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936069 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936069 SCANS=2288 43.0177 292252.25 53.038502 185431.15625 55.0177 416333.625 65.038498 233792.515625 68.997002 302940.96875 77.038498 386266.5625 79.0177 160632.515625 79.0541 452565.75 81.033401 148831.703125 89.038498 546202.0 90.046303 244353.796875 91.0541 1426818.5 95.049004 497115.125 102.046303 415170.09375 103.017799 354991.15625 103.0541 882702.125 105.033401 214516.28125 105.069801 789169.125 107.049103 158832.859375 109.028397 143846.84375 113.038498 143123.109375 115.054199 3730052.5 116.061996 425288.375 117.069801 809164.5625 118.041298 1061128.25 119.049103 333098.875 127.054298 343002.03125 128.061996 2448089.5 129.033493 188957.765625 129.069794 1147252.75 130.041306 260029.46875 130.077698 183046.203125 131.049194 1154449.375 132.057007 214002.953125 133.064804 505020.625 135.044098 199891.484375 139.054306 332072.21875 140.061996 223183.796875 141.069901 1483863.875 142.077698 203411.484375 143.049194 677292.0625 144.057007 451824.0625 145.028397 163522.015625 145.064804 1410677.75 146.036194 1057735.25 147.044098 352216.96875 152.062103 680385.375 153.069901 479991.21875 155.048996 372357.46875 156.0569 172914.625 157.064804 785697.5625 158.036301 205758.046875 158.072693 503393.5 159.044098 484272.9375 159.080505 181433.453125 160.052002 218606.703125 161.059799 347653.21875 163.039001 169794.046875 165.070007 157480.875 168.057098 230683.8125 169.064896 618925.125 171.044205 821978.0 172.051605 196486.609375 173.023499 311209.59375 173.059799 680163.4375 174.067596 213854.609375 175.039001 508050.6875 181.064896 146149.453125 183.044205 133208.796875 184.051895 184918.359375 185.059799 1023207.1875 186.031296 233084.609375 186.067703 246708.46875 187.039093 473816.625 187.075394 148960.796875 188.046906 206511.875 189.054703 2014447.375 197.059906 339119.65625 198.067703 148659.25 199.0392 301699.09375 200.0466 301155.71875 201.054703 743792.375 202.062607 289396.25 212.046906 359709.875 213.054794 496101.59375 214.062607 225977.515625 215.070297 169225.765625 217.086105 248294.796875 225.054794 167429.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013936070 PEPMASS=331.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Aflatoxin G2_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12OCC[C@@]1([H])C1=C3OC(=O)C4=C(CCOC4=O)C3=C(OC)C=C1O2 INCHI=InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WPCVRWVBBXIRMA-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936070 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936070 SCANS=2289 77.038498 614051.8125 89.038498 865752.0 91.054199 1110373.875 95.049103 461853.71875 102.046402 655600.75 103.054199 646416.3125 115.054199 3500172.75 117.069901 479909.15625 118.041298 650196.25 127.054298 397425.03125 128.062103 2168252.5 129.069901 720342.25 131.049194 775110.375 139.054306 462395.53125 141.069901 961718.0 145.064804 1041368.375 146.036301 445839.15625 152.062103 578036.625 153.069901 390434.25 157.064804 565188.75 158.072693 383139.0 169.064896 526929.9375 171.044205 650234.625 173.059799 625266.9375 175.039001 378143.28125 185.059799 786282.8125 189.054703 2973616.25 197.059906 388163.75 201.054504 1005515.125 201.091003 727530.75 212.046906 416116.4375 213.054703 481989.09375 214.0625 667540.0 215.070297 500357.0 217.085999 1710702.875 227.070404 497583.78125 229.049698 488765.1875 229.086105 619197.875 241.085999 437023.125 243.065399 604915.75 245.080795 2329796.5 257.044891 777954.0625 257.080902 1023816.8125 275.055206 900463.0 285.075989 1651612.75 303.086487 571138.6875 313.070801 2331573.5 331.08139 2900625.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936071 PEPMASS=404.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ochratoxin A_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 INCHIAUX=RWQKHEORZBHNRI-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936071 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936071 SCANS=2290 52.916698 18035.589844 52.918201 21133.080078 52.919399 28330.449219 120.080498 512836.09375 239.010696 165998.671875 257.020996 1465035.25 271.036987 27268.820312 341.05719 147013.609375 358.084015 969131.5 386.078705 48324.46875 404.089111 172501.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013936072 PEPMASS=404.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ochratoxin A_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 INCHIAUX=RWQKHEORZBHNRI-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936072 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936072 SCANS=2291 120.080498 419854.75 131.048996 26881.189453 221.0 34188.101562 239.010498 2135711.25 257.020996 1097709.375 341.057404 85038.3125 358.083893 41618.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013936073 PEPMASS=404.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ochratoxin A_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 INCHIAUX=RWQKHEORZBHNRI-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936073 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936073 SCANS=2292 41.361198 493.100006 52.917301 11914.620117 52.9189 17510.140625 52.919998 4148.299805 79.0541 1254.099976 93.069702 2079.23999 102.0466 8672.959961 103.0541 40292.851562 107.049004 12153.509766 120.080704 305972.9375 131.049103 10281.719727 137.015198 33244.71875 147.671906 512.809998 147.692902 558.169983 154.662598 2572.280029 154.676193 2198.01001 158.036102 919.809998 165.009995 53498.96875 166.085907 899.52002 183.021194 1378.219971 192.985001 1419.030029 193.005005 250839.4375 194.984299 9855.780273 202.983902 481.790009 211.015594 170602.5625 211.036407 613.609985 220.975006 623.869995 221.0 394088.21875 238.097198 787.030029 239.010498 2305859.5 239.927795 1256.910034 240.013794 518.75 257.020996 740692.1875 271.036896 7307.0 297.032501 1192.369995 341.057312 15447.530273 381.639709 465.0 END IONS BEGIN IONS TITLE=CCMSLIB00013936074 PEPMASS=404.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ochratoxin A_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 INCHIAUX=RWQKHEORZBHNRI-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936074 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936074 SCANS=2293 52.9175 20134.380859 52.919399 11139.620117 52.920898 762.820007 75.023598 579.880005 79.054199 6322.700195 91.0541 4046.389893 93.069801 6171.350098 95.048897 983.950012 101.038803 6345.569824 102.046303 191303.953125 103.0541 61711.078125 107.049004 10156.360352 119.048897 3351.76001 120.080704 220532.34375 125.015297 14316.30957 129.033401 18681.970703 129.0439 4386.080078 129.999496 443.170013 130.041306 24956.109375 131.049393 1115.030029 137.015198 586886.1875 138.994507 795.280029 147.043304 528.590027 154.662399 3012.909912 154.6772 1277.880005 155.025604 1297.459961 157.028397 15667.910156 158.036194 31907.050781 165.010101 517347.5625 166.989502 5720.169922 175.038803 22777.919922 176.046906 8539.410156 178.989395 3184.340088 183.020706 31443.560547 186.031296 5518.779785 193.005005 1239422.0 194.984207 29473.869141 196.999496 3276.159912 208.999496 599.049988 211.015594 571647.9375 220.975403 763.380005 221.0 563729.0 221.024399 465.670013 225.031006 727.359985 232.080307 586.849976 239.010498 1471519.75 253.025803 1734.790039 257.020996 184046.078125 269.036407 996.900024 271.040314 655.340027 297.031006 2993.449951 317.674805 522.700012 341.055695 489.790009 END IONS BEGIN IONS TITLE=CCMSLIB00013936075 PEPMASS=404.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ochratoxin A_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 INCHIAUX=RWQKHEORZBHNRI-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936075 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936075 SCANS=2294 52.917198 10977.299805 52.918201 6484.569824 52.919399 14200.070312 62.9631 2378.530029 75.023003 7953.879883 77.038597 2818.52002 79.0541 10690.019531 91.0541 40850.808594 93.069801 8785.900391 95.049103 5810.009766 101.038498 48485.890625 102.046303 1201594.75 103.0541 77921.132812 105.033401 5150.540039 107.049103 2943.120117 110.999496 8809.69043 119.049103 42123.359375 120.080704 131119.703125 122.999496 1867.680054 125.015198 52622.730469 129.033401 80191.039062 129.044601 42544.078125 130.041199 146751.3125 137.015198 1861177.625 138.994293 14421.709961 149.015198 5976.049805 150.994293 8231.230469 154.676605 2683.27002 155.025497 2839.169922 157.028397 32559.890625 158.036194 91941.421875 165.010101 1001803.1875 166.989395 19040.460938 175.038895 47423.300781 176.046707 20852.269531 178.989304 9881.370117 183.020706 53232.628906 186.031006 9359.69043 193.005005 1259880.625 194.984207 21123.400391 197.000107 6144.040039 208.999893 2454.070068 211.015594 380782.4375 220.999893 214808.796875 239.010498 404173.40625 257.020996 17458.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013936076 PEPMASS=404.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ochratoxin A_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 INCHIAUX=RWQKHEORZBHNRI-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936076 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936076 SCANS=2295 50.015202 4888.560059 51.022999 5664.649902 52.917 7182.259766 52.917999 6400.47998 52.919102 17617.460938 62.9631 10566.839844 75.022797 51542.710938 76.0308 7181.240234 77.038498 10412.049805 79.054001 13309.549805 89.038399 9598.259766 91.0541 111403.109375 93.069801 9700.009766 95.049004 15953.519531 101.038498 174760.921875 101.791496 4219.470215 102.046303 2977742.0 102.302101 3225.72998 103.0541 92392.992188 105.033501 7360.609863 110.999496 37015.679688 119.049103 155663.265625 120.080704 70766.632812 122.999397 16949.429688 125.015198 82344.851562 129.033401 124646.171875 129.044693 129343.789062 130.041199 318245.84375 136.007401 8076.220215 137.015198 2233542.25 137.413406 3027.560059 138.9944 29310.740234 149.015198 11251.910156 150.994507 21097.179688 157.028397 24844.849609 158.036194 88063.257812 165.010101 768128.3125 166.989395 18245.369141 175.039001 32076.470703 176.046906 19529.490234 178.989197 9615.299805 183.020706 29092.619141 186.031494 4377.200195 193.005005 533349.875 194.984497 6371.589844 211.015594 107889.257812 221.0 41555.210938 239.010696 61219.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013936077 PEPMASS=404.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ochratoxin A_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 INCHIAUX=RWQKHEORZBHNRI-BMIGLBTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936077 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936077 SCANS=2296 75.022797 88168.382812 91.0541 61829.148438 101.038498 140417.265625 102.046303 1921512.625 103.0541 62517.0 119.049103 114089.859375 120.080704 152373.96875 129.033401 66264.351562 129.044693 91086.429688 130.041199 156399.546875 137.015198 998937.75 158.036194 42140.019531 165.009995 493277.6875 193.004898 865703.875 211.015503 502080.28125 220.999893 331403.09375 239.010406 2601429.0 257.020905 1406192.75 341.057007 66601.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013936078 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B2_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2[C@@H]3CCO[C@@H]3OC2=C1 INCHI=InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WWSYXEZEXMQWHT-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936078 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936078 SCANS=2297 40.3419 365.600006 44.700298 404.929993 49.474499 371.359985 50.236099 397.589996 50.580502 408.600006 52.9156 1986.099976 52.9174 17665.609375 52.919102 30795.599609 52.9212 843.940002 55.3549 399.029999 58.6315 409.070007 59.739498 411.649994 63.547199 428.26001 64.128403 451.440002 65.8414 405.130005 66.915901 505.130005 71.108704 382.690002 76.286102 403.549988 78.470299 390.48999 79.7696 395.950012 83.6222 365.059998 96.797501 379.980011 102.166298 405.290009 113.059196 403.290009 122.450798 378.5 125.195801 429.730011 130.469604 545.119995 133.639297 467.26001 137.073196 448.440002 154.662292 2745.22998 154.6754 1364.790039 156.335297 437.279999 158.111298 395.649994 170.629593 463.230011 175.569107 413.070007 179.470596 393.75 180.388107 374.980011 190.639603 372.890015 219.057205 364.480011 223.629196 391.130005 227.742905 477.480011 238.362198 386.130005 259.060394 1387.23999 274.38739 679.650024 283.55069 483.269989 287.091492 5188.740234 300.06189 1131.670044 302.619995 397.149994 313.707611 1985.130005 315.085907 3633385.75 316.473602 1644.23999 END IONS BEGIN IONS TITLE=CCMSLIB00013936079 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B2_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2[C@@H]3CCO[C@@H]3OC2=C1 INCHI=InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WWSYXEZEXMQWHT-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936079 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936079 SCANS=2298 52.917198 4153.759766 52.919201 7432.25 109.028297 5005.009766 154.661697 419.109985 154.677002 623.900024 199.075195 2431.97998 203.070496 3146.469971 213.091003 5258.25 215.070404 580.429993 226.063202 940.659973 227.070404 17956.869141 229.0495 1670.939941 231.065399 8175.390137 231.101807 1564.969971 241.086105 17206.050781 243.065308 5695.629883 243.100403 386.679993 244.072998 443.459991 245.045898 5210.830078 247.059998 1607.380005 254.057205 2881.879883 255.065506 12690.030273 257.080994 3439.459961 259.060394 100981.632812 259.093597 9374.94043 260.068207 1041.109985 269.081207 25768.550781 271.060486 10852.450195 271.09671 12136.669922 272.066589 7098.790039 273.0401 17662.439453 282.052612 5910.009766 285.075989 10680.75 286.079407 8059.140137 287.090698 191110.578125 297.076508 42602.519531 300.061798 6330.930176 313.706085 1221.140015 315.086395 1509018.625 316.477112 1405.660034 END IONS BEGIN IONS TITLE=CCMSLIB00013936080 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B2_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2[C@@H]3CCO[C@@H]3OC2=C1 INCHI=InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WWSYXEZEXMQWHT-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936080 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936080 SCANS=2299 41.038502 1678.380005 43.017799 8624.490234 52.917301 11686.019531 52.919102 18321.570312 53.038502 18438.050781 55.0177 28002.460938 55.0541 1840.280029 67.017799 3285.100098 68.997101 6054.310059 69.033401 7821.490234 77.038696 1606.109985 79.0541 5700.299805 81.033401 11078.639648 83.049004 6780.390137 91.0541 17238.300781 93.033401 1453.390015 95.049004 4924.799805 103.054199 6851.640137 104.061996 2304.5 105.033501 4302.160156 105.069801 12081.540039 106.041298 4198.319824 107.012703 4597.47998 107.049103 8788.660156 109.028397 42984.160156 115.054199 33267.898438 116.062103 5323.620117 117.069801 14784.849609 118.041298 2439.719971 119.049103 4974.189941 119.085503 4063.600098 121.028397 4849.089844 121.064796 5691.75 127.054298 4296.890137 128.061996 36426.28125 129.069794 41136.96875 131.049194 14378.900391 131.085495 5415.689941 132.057007 14542.330078 133.064804 17604.820312 134.036194 3981.040039 135.044006 6250.0 135.080505 1984.97998 137.059799 2093.780029 141.069901 24557.369141 142.041397 2824.199951 142.077698 18753.759766 143.049194 13298.25 143.085495 19459.109375 144.057007 12610.400391 145.028397 2464.949951 145.064804 33537.949219 146.036194 3971.22998 146.072693 1702.060059 147.044098 10309.679688 147.080399 15711.070312 148.051804 6035.470215 149.059692 15369.30957 151.0392 2268.040039 152.062103 18357.960938 153.056 1466.75 153.069901 44897.570312 154.077698 16730.019531 155.049103 8533.230469 155.085495 18373.550781 156.057098 4410.109863 157.064804 28600.529297 157.101303 6091.759766 158.072601 8740.69043 159.044098 8229.44043 159.080307 15378.679688 160.051895 31805.189453 160.085098 1441.449951 161.059692 46638.679688 162.067505 4125.120117 163.039001 7389.990234 163.075394 4433.600098 164.046906 4155.279785 165.055298 2528.300049 165.070007 17041.539062 166.077698 2252.110107 167.085602 7160.470215 168.057098 4572.580078 169.064804 23826.830078 170.036301 6661.459961 170.072601 30935.160156 171.044098 21862.630859 171.080399 33736.890625 172.051895 8239.509766 172.088303 2623.080078 173.023605 3876.370117 173.059692 35355.019531 173.0961 5819.830078 174.031204 2459.830078 174.067596 11483.860352 175.039001 10657.780273 175.075394 40817.898438 176.046799 4564.600098 177.054703 16327.969727 179.070297 4578.779785 180.0569 2108.72998 181.064804 35812.828125 182.072693 16532.560547 183.044006 6207.430176 183.080597 13021.019531 184.051895 9351.139648 185.059799 46958.429688 185.096207 26712.810547 186.031601 1559.069946 186.067001 8552.290039 187.039001 19969.230469 187.075195 47154.089844 188.046799 73117.359375 188.082306 18363.570312 189.054703 81879.289062 189.088501 4606.22998 190.0625 20258.669922 191.033997 1797.650024 191.070404 7119.509766 193.085907 19053.099609 195.080597 5233.709961 197.059799 22803.880859 198.031906 5319.049805 198.067596 61516.03125 199.039093 24370.179688 199.075394 43901.648438 200.046799 16436.630859 200.083099 10666.070312 201.054596 49269.398438 201.091003 10725.370117 202.026306 4546.410156 202.062103 6487.779785 203.034302 14133.19043 203.070297 243777.6875 203.102997 7596.890137 204.041794 1791.540039 205.049606 8447.959961 209.059799 15091.459961 210.067596 10475.400391 211.039093 4440.200195 211.075394 6145.830078 212.046906 12356.879883 213.054703 33125.980469 213.091095 44196.960938 214.062103 17849.349609 215.033997 15628.169922 215.069 42941.671875 215.106506 2001.680054 216.041702 83778.757812 216.077301 74372.046875 217.049606 91716.3125 217.086502 10785.419922 218.057297 4947.959961 219.065201 5214.490234 225.054794 11408.429688 226.025101 4560.589844 226.0625 127900.351562 227.033707 15025.950195 227.070404 74329.890625 228.041794 5541.430176 228.078293 8838.700195 229.049606 55040.148438 229.085495 4807.850098 230.057602 4587.620117 231.065308 106004.992188 231.101501 16381.070312 232.036606 1438.689941 237.054794 6548.259766 238.0625 3521.189941 239.034103 7163.209961 241.049805 31255.419922 241.085999 43050.351562 242.055603 11460.099609 243.064697 229146.6875 244.036896 27408.070312 244.072296 38763.21875 245.044601 78881.046875 245.077393 1429.790039 247.060303 6520.439941 253.049805 36146.601562 254.023895 4013.100098 254.057495 47861.128906 255.065308 36269.269531 256.036804 9234.370117 257.044708 54522.578125 257.076813 2998.070068 259.060211 295544.59375 259.094208 19247.449219 260.067596 2461.129883 265.0495 3815.48999 269.048096 1994.430054 269.080994 18594.380859 270.052185 7329.879883 271.059601 104416.210938 271.094513 6168.22998 272.066711 52391.140625 273.03949 8240.629883 273.073486 2619.820068 282.05249 13692.0 285.069397 14857.480469 286.083405 1421.77002 287.091614 110299.6875 297.075806 8172.370117 300.062805 2286.47998 315.086395 19647.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013936081 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B2_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2[C@@H]3CCO[C@@H]3OC2=C1 INCHI=InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WWSYXEZEXMQWHT-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936081 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936081 SCANS=2300 43.017799 13372.660156 52.917702 16163.459961 52.9193 13043.080078 53.038502 23455.740234 55.017799 49233.5 68.997002 22633.5 77.038597 9309.139648 79.0541 16981.320312 81.033401 11697.040039 91.0541 64093.761719 95.049103 15917.870117 103.054199 33642.910156 104.061996 26284.699219 105.033501 14850.459961 105.069801 33680.359375 106.041298 30666.189453 107.049103 16378.290039 109.028397 18992.599609 114.046402 9817.230469 115.054199 151433.640625 116.061699 24828.25 117.069801 54354.421875 118.041298 18247.080078 119.049103 17185.089844 121.028397 12499.429688 121.064796 9848.099609 127.054298 21196.560547 128.061996 118182.25 129.069794 78138.921875 131.049194 64258.230469 131.085495 10286.099609 132.057007 82508.078125 133.064804 41174.300781 134.036194 9840.429688 135.044006 9707.950195 141.069901 82740.359375 142.041397 22311.359375 142.077698 35294.429688 143.049194 37031.871094 143.085297 19898.320312 144.057007 34253.128906 145.064804 108318.3125 146.036194 24590.779297 147.044098 28774.25 147.080399 27593.720703 148.051895 12030.620117 149.059692 20788.269531 152.062103 55186.75 153.069901 77925.390625 154.077698 19532.019531 155.051102 37304.839844 155.085495 15555.040039 156.057007 10766.629883 157.064804 50877.738281 158.072205 14805.450195 159.044098 23248.339844 159.080093 30031.859375 160.052002 132542.515625 161.059692 79616.5 163.039001 13777.240234 165.070007 21585.140625 168.057007 9547.349609 169.064804 71923.539062 170.036301 27387.519531 170.072601 51488.238281 171.044098 50197.550781 171.080399 29669.880859 172.051697 21359.699219 173.023499 9223.700195 173.059601 79622.34375 174.031204 10841.44043 174.067596 14165.349609 175.039001 28152.390625 175.075394 53459.390625 177.054596 12640.889648 181.064804 42042.839844 182.0728 12499.459961 183.044403 14674.919922 184.051895 17656.910156 185.059799 66260.976562 185.096207 10972.230469 186.066101 14303.709961 187.039001 67163.0625 187.074493 66114.046875 188.046799 161936.1875 188.082596 20484.609375 189.054703 104035.148438 190.0625 15961.69043 193.085907 9197.799805 197.059799 54365.339844 198.031494 12166.549805 198.067596 63428.300781 199.039093 25739.410156 199.075302 31172.0 200.046799 30003.390625 201.054596 82774.53125 203.034195 22240.859375 203.070297 177221.765625 209.059906 10856.150391 211.039001 10281.30957 212.046799 17220.710938 213.054703 47841.859375 213.091293 11272.129883 214.061401 20854.900391 215.033997 96644.617188 215.068207 55023.929688 216.041702 81995.179688 216.077301 41025.25 217.049606 74364.007812 225.054794 28440.929688 226.062607 99889.90625 227.033997 30911.830078 227.070496 34903.828125 228.041794 10758.629883 229.049606 55336.121094 231.065308 33307.960938 239.034103 9662.980469 241.049698 31817.070312 243.064804 234886.40625 244.036896 14100.30957 245.044693 32626.339844 253.049698 35737.300781 254.055298 12625.269531 255.064697 12022.610352 256.036804 18130.060547 257.044891 44659.21875 259.061615 65476.949219 271.060089 51441.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013936082 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B2_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2[C@@H]3CCO[C@@H]3OC2=C1 INCHI=InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WWSYXEZEXMQWHT-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936082 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936082 SCANS=2301 43.017799 18839.830078 52.9175 15729.540039 52.9193 15552.679688 53.038502 23985.759766 55.017799 62433.621094 65.038498 19566.070312 68.997002 50759.5 77.038498 28689.449219 78.046303 45733.75 79.0541 31798.25 81.033401 11083.650391 89.038498 28074.189453 90.046303 17357.080078 91.0541 142430.5625 95.049103 44532.058594 102.046402 22760.5 103.054199 100772.359375 104.061996 82107.34375 105.033401 32573.939453 105.069801 48758.929688 106.041298 55965.269531 107.049103 20124.509766 114.046402 42743.179688 115.054199 384194.875 116.061401 54041.980469 117.069901 105136.898438 118.041298 48801.019531 119.049103 36017.410156 121.028397 21804.519531 121.064796 9471.889648 127.054298 50957.558594 128.061996 224982.96875 129.033493 12558.099609 129.069794 88639.257812 130.041306 14528.589844 131.049194 172622.546875 131.085495 16269.629883 132.057007 153791.90625 133.064804 42626.449219 134.036301 13109.070312 135.044098 10935.389648 139.054306 20676.449219 141.069901 186004.84375 142.041397 50075.640625 142.077499 31853.589844 143.049194 47498.941406 143.084793 14324.94043 144.057007 59270.78125 145.028503 14804.120117 145.064804 174848.84375 146.036301 46098.0 147.044098 46992.269531 147.080505 20216.880859 148.052002 9972.370117 149.059799 13125.650391 152.062103 98915.390625 153.069901 81105.671875 154.077805 12464.25 155.048996 52850.300781 155.061005 13603.330078 156.057007 13320.94043 157.064804 55507.25 158.071304 15027.780273 159.044098 44495.0 159.079407 38067.828125 160.052002 186020.453125 161.059692 65221.339844 163.039001 16830.859375 165.070007 19021.050781 168.057007 13405.379883 169.064804 110857.210938 170.036301 36142.671875 170.072601 37902.128906 171.044098 62845.191406 171.080093 17534.109375 172.051697 31340.919922 173.023499 9602.049805 173.059601 82087.03125 174.031204 14560.459961 175.039001 31355.169922 175.075394 28508.609375 181.064804 32031.490234 183.044098 17113.089844 184.052002 18114.339844 185.059799 56136.539062 186.065201 14529.870117 187.039001 115960.242188 187.073593 59652.628906 188.046799 106278.359375 189.054703 64989.160156 197.059799 80467.671875 198.067596 28228.470703 199.039093 20249.169922 199.075195 15550.379883 200.046906 37544.371094 201.054596 67080.320312 203.034103 18473.300781 203.070404 55384.738281 211.039093 11258.709961 213.054703 35391.261719 214.060806 15392.570312 215.033997 159200.21875 215.067795 40086.460938 216.041794 27654.220703 217.049698 28359.75 225.054794 32993.601562 226.062607 33448.949219 227.033997 52986.03125 227.070404 14098.330078 229.049698 29009.810547 241.049698 19601.109375 243.064896 102936.523438 253.049698 16362.589844 257.044708 15216.580078 271.060303 11201.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936083 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Aflatoxin B2_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2[C@@H]3CCO[C@@H]3OC2=C1 INCHI=InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WWSYXEZEXMQWHT-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936083 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936083 SCANS=2302 55.017799 29257.589844 65.038498 26871.259766 68.997002 36498.660156 77.038498 59329.25 78.046303 58901.910156 79.0541 18312.089844 89.038498 54309.429688 90.046303 17002.210938 91.0541 120686.796875 95.049004 50223.898438 102.046303 31911.279297 103.0541 118832.5625 104.061996 34382.761719 105.033401 20983.390625 105.069801 21827.039062 106.041298 18378.699219 109.028397 17300.570312 113.038498 15439.44043 114.046402 39314.101562 115.054199 386389.125 116.061996 31775.519531 117.069801 44503.648438 118.041298 24865.189453 119.049103 18781.990234 126.046402 15649.120117 127.054298 42590.558594 128.061996 156111.859375 129.069305 48372.519531 131.049103 130348.1875 132.057007 52976.949219 133.064804 19060.019531 139.054199 24205.599609 141.069901 105959.632812 142.041306 19855.509766 142.077499 16344.650391 143.049103 26395.990234 144.057007 35548.839844 145.064804 91529.78125 146.036194 18722.539062 147.044098 25788.589844 147.671494 21726.550781 147.696396 19705.619141 147.704697 21715.380859 152.062103 72537.179688 153.069901 48677.820312 155.048996 31568.119141 157.064804 36362.871094 159.044098 30189.769531 159.080505 16121.589844 160.051895 72479.140625 161.059692 41235.238281 169.064804 58084.660156 170.036301 16099.879883 170.072601 25348.919922 171.044098 71345.3125 171.080399 20190.869141 172.051697 19067.75 173.059601 46663.691406 175.039001 16894.119141 175.075394 27078.650391 181.064804 28760.550781 185.059692 53514.148438 187.039001 65723.539062 187.074203 43018.738281 188.046799 84860.953125 189.054596 63495.648438 197.059799 48729.730469 198.067596 41616.5 199.039001 32686.160156 199.075394 29476.580078 200.046906 25514.060547 201.054596 55204.289062 203.034195 15686.459961 203.070297 137134.578125 213.054596 39945.058594 213.091202 29630.869141 214.061401 17826.890625 215.033997 77201.570312 215.068207 44677.050781 216.041702 61182.609375 216.076996 40428.140625 217.049606 64778.019531 225.054794 23941.359375 226.062607 93005.898438 227.033997 43820.261719 227.070404 72728.28125 229.049606 54321.21875 231.065308 78035.5625 241.049805 33543.019531 241.085999 54135.558594 243.064697 237136.4375 244.036896 19722.029297 244.071304 28871.080078 245.044601 72091.65625 253.049698 41108.359375 254.057404 44360.640625 255.065201 46232.960938 256.036804 18274.609375 257.044708 57264.441406 259.060211 380642.65625 259.093994 31162.380859 269.080994 49679.929688 271.059509 121017.523438 271.0961 18457.789062 272.066986 69962.71875 273.039612 27163.519531 282.05249 32300.939453 285.075989 23935.220703 287.0914 357297.1875 297.075989 50871.359375 315.086304 332209.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013936084 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aflatoxin B2_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2[C@@H]3CCO[C@@H]3OC2=C1 INCHI=InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 INCHIAUX=WWSYXEZEXMQWHT-WNWIJWBNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936084 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936084 SCANS=2303 40.097301 242.429993 40.1124 242.009995 40.8162 265.540009 40.8405 565.190002 40.9678 200.229996 41.026798 362.290009 41.038601 454.850006 41.491402 203.669998 41.626301 204.639999 41.627399 186.960007 41.6376 410.470001 42.098598 470.690002 42.421101 291.950012 42.481998 305.839996 42.602501 571.409973 42.617001 513.619995 42.646301 216.919998 42.7122 201.460007 42.853699 300.420013 43.017799 23328.070312 43.146999 328.589996 43.246601 317.429993 43.2724 212.75 43.305199 341.579987 43.464199 531.73999 43.722198 283.279999 43.875301 336.130005 44.075699 731.950012 44.423801 202.970001 44.563702 204.699997 44.614201 207.940002 44.673199 185.669998 44.681099 267.730011 44.703899 258.529999 45.211102 309.470001 45.285 240.360001 45.3395 232.190002 45.492199 687.530029 45.527802 211.639999 45.956299 529.570007 45.974998 230.25 46.122398 215.410004 46.1413 580.349976 46.1866 213.399994 47.010502 182.490005 47.049702 666.530029 47.1278 206.360001 47.191898 307.440002 47.2374 514.72998 47.335999 223.039993 47.689301 302.399994 47.998299 316.23999 48.007999 340.839996 48.440701 243.830002 48.4589 193.809998 48.825298 233.889999 49.021702 241.270004 49.595001 189.270004 49.649799 213.240005 50.098301 222.490005 50.1269 332.880005 50.2644 239.220001 50.562099 286.0 50.805901 289.160004 51.4758 240.039993 51.493999 197.089996 51.5728 213.949997 51.633701 442.720001 51.749001 183.279999 51.9785 560.309998 52.341999 278.070007 52.4543 513.159973 52.784698 696.890015 52.824902 717.640015 52.9156 1197.810059 52.916901 4258.259766 52.917702 8112.830078 52.918701 10314.589844 52.919201 4160.47998 52.919899 5496.990234 52.920601 332.329987 52.921299 485.149994 53.038502 47779.25 53.0952 583.530029 53.2855 703.369995 53.3997 187.259995 53.4622 210.350006 53.4715 295.880005 53.524399 212.199997 53.823399 223.270004 53.9324 185.529999 54.303101 249.100006 54.628899 299.630005 55.015301 639.98999 55.0177 59125.929688 55.020401 319.390015 55.054501 338.299988 56.134998 279.369995 56.163799 222.690002 56.301601 290.369995 56.354 622.619995 56.5811 727.630005 56.606899 375.890015 56.649601 715.27002 56.743301 304.549988 57.074299 492.380005 57.118099 229.220001 57.298698 377.619995 57.333 245.800003 57.702099 219.449997 58.124001 569.27002 58.3899 240.649994 59.370701 524.599976 59.435101 427.869995 59.693298 196.009995 60.1008 255.089996 60.2579 190.899994 60.3997 285.679993 60.5788 479.630005 60.590302 200.690002 60.614201 201.300003 61.069901 302.320007 61.370098 185.850006 62.0569 202.229996 62.117599 216.539993 62.163601 198.990005 62.724098 193.699997 62.785198 315.01001 64.236198 288.559998 64.305702 474.589996 64.339996 204.729996 65.2705 220.399994 65.314697 563.47998 65.408401 196.089996 65.553497 194.929993 65.572304 665.5 66.604401 195.389999 67.017799 5290.350098 67.088699 206.889999 68.004204 481.700012 68.410004 353.869995 68.9263 438.679993 68.9972 1025.900024 69.033401 27282.580078 69.368401 430.48999 69.390999 210.699997 70.220001 204.320007 70.333199 763.830017 70.676399 265.070007 70.7565 303.290009 70.765503 269.410004 71.375504 489.420013 71.515297 198.570007 72.067299 185.669998 72.3414 748.650024 72.725502 278.470001 73.046303 317.76001 73.235497 669.599976 73.792 185.75 73.985001 228.080002 74.240601 289.23999 74.310799 261.01001 74.806396 257.429993 75.156303 215.910004 76.024597 189.330002 76.222801 195.669998 76.302696 193.380005 76.715897 481.290009 77.773201 355.329987 77.974098 249.710007 78.898003 230.600006 78.935303 295.859985 79.017601 295.670013 79.0541 1442.02002 79.1035 287.269989 79.5896 372.559998 79.737602 499.019989 80.0037 469.799988 80.045303 230.850006 80.162804 215.800003 80.2379 235.759995 80.353798 186.899994 80.927597 217.970001 81.033401 42947.539062 81.324799 198.320007 81.359299 276.950012 81.370003 578.369995 81.5383 425.089996 82.158302 256.950012 82.251801 250.649994 82.626099 186.600006 82.787003 429.75 82.904503 324.190002 82.985603 229.270004 83.012901 432.179993 83.049004 17835.939453 83.662498 205.660004 84.584702 187.720001 84.959999 239.039993 84.987701 209.110001 85.249603 842.0 85.408203 372.649994 86.806297 589.0 88.1073 221.490005 88.214401 295.929993 88.816803 271.73999 90.6026 612.960022 90.795303 448.279999 90.832397 206.820007 91.054199 6940.02002 92.060097 727.799988 92.068398 301.980011 92.318398 206.729996 92.6931 206.520004 93.246399 210.190002 93.547096 195.419998 94.162102 211.479996 95.011497 514.590027 95.049103 3111.300049 96.5952 592.549988 96.610802 269.399994 96.693497 198.440002 97.028397 599.869995 97.760002 225.660004 99.609398 195.419998 99.626801 227.210007 101.622902 230.369995 101.868599 299.119995 102.565399 196.789993 102.776497 258.269989 103.055298 482.589996 104.617203 258.450012 104.769997 240.220001 105.033501 363.839996 105.069702 7469.120117 105.1166 286.019989 105.411903 439.399994 105.845001 652.72998 107.012703 6282.97998 107.049103 11343.259766 107.760597 341.850006 109.020302 2295.719971 109.028297 278180.125 109.036903 1658.449951 109.065201 330.279999 109.830399 305.640015 111.044098 2022.069946 111.292297 288.450012 111.508102 309.869995 112.091698 202.410004 112.545502 292.75 113.298302 225.940002 114.889603 268.190002 115.054398 16748.949219 115.387199 219.690002 116.363098 234.350006 117.069801 5940.819824 117.584999 829.179993 119.049599 576.789978 119.086197 247.710007 121.028397 1221.060059 121.064903 4140.129883 121.328201 252.610001 121.705704 231.410004 121.822701 522.590027 123.014603 241.490005 123.043602 1399.72998 123.3396 339.279999 123.349899 309.170013 123.591904 510.670013 124.6549 237.289993 126.044197 321.970001 126.382599 202.289993 127.038803 2693.080078 127.054199 327.040009 127.698303 240.619995 128.061996 27986.679688 129.069794 54912.511719 129.087296 340.859985 129.369705 338.170013 131.049194 7591.319824 131.067307 204.259995 131.085403 2738.340088 131.194397 218.360001 133.064697 16513.720703 133.8965 468.470001 133.928207 225.470001 134.036407 274.5 134.221695 265.339996 135.044006 15743.94043 135.753403 331.630005 136.732605 209.5 137.0233 25224.810547 137.059906 581.640015 137.222107 356.880005 137.234406 229.919998 139.394699 580.97998 139.630295 732.75 140.584 228.589996 141.056793 271.839996 141.069794 33481.511719 141.779602 508.720001 142.077698 22110.189453 142.985199 224.720001 143.049103 2937.429932 143.085403 45752.648438 143.386002 202.869995 144.0242 193.789993 144.0569 7858.029785 144.689301 330.519989 145.064804 31838.410156 145.101105 2077.25 145.620193 209.759995 146.073196 334.859985 147.0439 9011.200195 147.080704 11277.570312 147.420303 214.770004 148.052002 2698.820068 149.059799 16964.259766 151.039093 332.369995 151.0755 311.630005 152.061996 12825.429688 153.056702 2858.469971 153.069794 67614.773438 154.077698 33770.511719 154.664398 455.600006 154.675995 276.459991 155.0495 807.659973 155.085495 57371.460938 156.057907 787.01001 156.115097 211.389999 156.962799 226.690002 157.064804 41303.179688 157.101303 25326.119141 158.072693 5642.189941 159.044098 2561.610107 159.080399 28550.230469 160.051895 6361.02002 161.043594 255.880005 161.059692 53475.601562 161.095993 332.369995 161.541306 199.660004 162.067307 2280.459961 162.752502 277.660004 163.039307 2886.820068 163.0755 3800.110107 164.047302 3010.100098 165.069901 41557.308594 166.077698 1939.800049 167.032898 230.460007 167.085495 31277.220703 168.056503 259.399994 169.026596 697.01001 169.064804 28640.169922 169.101105 1739.119995 169.747498 225.259995 170.072693 45251.148438 171.044205 15865.330078 171.080399 104365.03125 171.475906 213.110001 172.052505 3055.560059 172.088699 1006.530029 173.023499 389.519989 173.059692 31830.720703 173.0961 24878.710938 173.948593 266.730011 174.067398 15220.94043 175.039001 4919.359863 175.075302 54663.371094 175.128204 198.949997 176.046799 4247.140137 176.183105 249.080002 176.279404 636.780029 176.703598 225.25 177.054596 58340.398438 177.069702 287.640015 178.875793 217.509995 179.070099 34539.898438 179.085495 1795.050049 180.057297 662.25 180.363907 481.679993 181.064697 87702.242188 182.072601 54150.429688 182.235794 220.080002 182.927994 271.609985 183.043503 803.840027 183.080505 60006.949219 184.052094 4362.830078 185.059692 84032.0 185.077393 3442.5 185.0961 125599.320312 186.067703 10224.370117 186.191696 319.920013 187.038895 10108.089844 187.059204 232.020004 187.075302 81228.78125 188.046799 33259.0 188.083206 16570.160156 189.054596 125901.84375 189.090897 14930.639648 189.225403 330.709991 190.062393 42498.089844 190.5177 214.619995 191.070297 20704.160156 191.108994 331.390015 192.730499 817.609985 193.068802 328.410004 193.085999 66243.101562 194.073807 683.330017 195.080399 31393.630859 195.100006 221.289993 197.059692 38166.179688 197.095993 18223.109375 198.067596 116127.6875 199.0392 43664.929688 199.075302 201076.4375 200.046799 37285.328125 200.083206 49575.878906 201.054596 67004.117188 201.091003 53978.578125 201.209396 224.710007 201.882599 214.25 202.061707 3611.709961 203.035706 11011.759766 203.070206 578116.9375 203.105499 21863.349609 204.043304 344.820007 204.602295 242.149994 205.0495 46332.761719 205.086807 680.01001 209.059799 58425.140625 210.067398 38003.199219 210.840607 204.919998 210.899796 262.730011 211.038696 1274.189941 211.075302 33527.808594 211.729202 244.399994 211.9375 222.119995 212.023605 602.179993 212.046997 6389.290039 212.082596 1710.709961 212.656693 457.100006 213.054398 64873.761719 213.091003 335234.03125 213.266098 362.0 214.0625 30141.990234 215.034103 1516.23999 215.070206 109999.046875 215.106796 19191.25 216.020798 382.579987 216.041595 99699.601562 216.078094 167013.9375 217.0495 217086.1875 217.086105 67223.90625 218.057297 29091.820312 219.065002 27999.009766 219.103302 771.909973 219.948898 244.559998 220.666504 232.440002 221.061295 814.640015 223.0755 11270.599609 224.082596 473.339996 224.610901 201.300003 225.054398 8991.070312 225.091003 19108.080078 225.492401 199.130005 226.024994 1947.150024 226.035797 404.75 226.0625 300211.84375 226.086807 1677.98999 227.032898 44811.410156 227.044495 920.22998 227.070297 626495.9375 227.0961 1565.050049 228.040894 4170.970215 228.054092 405.440002 228.078094 82902.851562 229.0495 161211.453125 229.085907 49102.96875 230.057205 6362.27002 231.065201 656555.1875 231.101501 144705.9375 232.405594 239.460007 237.054703 39930.871094 238.062393 23353.640625 239.033401 6098.259766 239.070404 6942.910156 240.078598 526.320007 241.0513 42336.558594 241.085907 568040.625 241.112198 757.419983 241.996094 199.800003 242.057205 22587.740234 243.039001 982.780029 243.065308 453854.4375 243.100006 46398.898438 244.037003 67066.320312 244.072998 179952.296875 245.044495 436605.75 245.077499 19894.5 246.052307 16697.189453 247.0345 411.119995 247.060104 67229.367188 247.088699 212.210007 251.069 634.840027 253.049606 74111.757812 253.078796 733.030029 254.025696 15084.099609 254.057495 313074.0 254.0849 161.759995 255.033798 13417.009766 255.065308 352381.625 256.001007 418.040009 256.258698 745.809998 257.015808 523.580017 257.044586 131160.65625 257.080597 63747.398438 257.108185 259.98999 258.052399 1139.630005 259.060089 3021043.0 259.094788 273614.125 260.068115 61399.691406 260.909485 244.75 264.04361 1098.869995 265.049591 15747.910156 269.048004 10578.110352 269.080902 465213.875 269.111115 1476.170044 270.052307 41305.449219 270.081299 302.160004 271.033997 227.990005 271.060303 493704.84375 271.096313 194049.34375 272.034607 18608.800781 272.067993 462015.09375 272.100586 147.399994 273.005402 809.609985 273.039398 247073.015625 273.074402 38460.011719 278.166199 229.119995 281.056793 326.720001 281.676788 300.320007 282.052399 240130.453125 283.06189 312.299988 284.068512 644.169983 285.041901 16930.519531 285.075989 150065.703125 285.898804 379.940002 286.083588 69960.023438 287.091492 2823797.75 288.2995 867.26001 291.050201 8654.049805 297.03949 188.720001 297.075897 391511.8125 297.11499 1368.76001 298.89679 223.669998 300.062988 82092.09375 303.544189 216.470001 303.789612 697.830017 313.071289 7655.629883 313.714386 339.940002 315.086304 2364428.0 315.533508 243.190002 316.475098 331.73999 321.636993 660.599976 324.3508 296.630005 324.383911 298.429993 END IONS BEGIN IONS TITLE=CCMSLIB00013936085 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=13-Hydroxylupanine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1CCN2CC3CC(CN4C3CCCC4=O)C2C1 INCHI=InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2 INCHIAUX=JVYKIBAJVKEZSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936085 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936085 SCANS=2304 41.714699 272.910004 47.030701 260.299988 52.860802 273.549988 52.916599 368.549988 52.917198 1272.72998 52.917702 9323.929688 52.9184 2773.050049 52.918999 10002.150391 52.919601 1985.800049 52.9203 752.820007 59.097099 297.75 68.029999 252.720001 74.367699 263.01001 99.333603 260.470001 114.091202 1152.640015 116.856796 316.320007 136.111893 1003.190002 137.119797 494.279999 148.112106 1993.680054 152.1064 1177.699951 154.662506 572.200012 154.678101 432.079987 205.132706 1307.810059 247.180695 5115.879883 248.188293 2460.530029 264.123199 835.640015 265.19101 2476447.5 266.262085 681.919983 END IONS BEGIN IONS TITLE=CCMSLIB00013936086 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=13-Hydroxylupanine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1CCN2CC3CC(CN4C3CCCC4=O)C2C1 INCHI=InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2 INCHIAUX=JVYKIBAJVKEZSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936086 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936086 SCANS=2305 44.0495 691.51001 52.917801 9508.200195 52.919498 5829.790039 70.065002 1109.73999 84.080597 1909.030029 85.064499 363.339996 96.080597 6502.02002 98.059998 2468.679932 98.089897 211.470001 98.096199 27520.310547 109.088997 312.130005 110.096298 1353.77002 112.0756 11025.950195 112.112099 237.5 114.083397 308.410004 114.091103 62242.191406 120.080902 4310.700195 122.096397 1167.949951 124.1119 4878.129883 133.088593 2038.569946 134.096405 878.630005 135.104004 718.840027 136.112 48444.839844 136.123398 220.570007 137.119797 36657.898438 138.127304 616.419983 148.099396 293.549988 148.112 79375.109375 148.125504 254.789993 149.119598 3460.75 150.091293 6857.540039 150.115204 520.820007 150.127594 26476.599609 151.135498 1034.52002 152.095505 279.049988 152.106796 82897.101562 152.121002 209.070007 153.727402 255.100006 154.663193 273.589996 154.675903 288.540009 161.083206 1519.719971 162.127594 8191.689941 164.106598 262.899994 176.106995 13056.280273 176.143097 588.280029 177.138397 8303.410156 189.115097 440.630005 190.123093 601.72998 190.158997 519.450012 192.161697 2737.550049 205.133499 68381.5625 205.1586 329.779999 206.141098 966.539978 206.190308 14675.599609 219.149094 3719.919922 219.185196 541.309998 220.193405 13368.450195 233.1651 1295.329956 245.164597 1496.119995 247.151199 343.76001 247.180405 110653.671875 248.188293 37833.539062 252.646896 233.229996 255.460602 203.229996 264.123688 562.210022 265.191101 1707103.25 265.223114 271.559998 266.267303 656.690002 END IONS BEGIN IONS TITLE=CCMSLIB00013936087 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=13-Hydroxylupanine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1CCN2CC3CC(CN4C3CCCC4=O)C2C1 INCHI=InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2 INCHIAUX=JVYKIBAJVKEZSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936087 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936087 SCANS=2306 44.0494 19445.890625 52.917801 13199.19043 52.919201 11970.089844 70.065002 37718.089844 84.080704 19344.630859 85.064598 15701.30957 96.080704 40035.980469 98.059998 26801.730469 98.096298 127477.203125 108.080704 6971.759766 109.088501 8256.889648 110.096397 17051.539062 112.0756 74632.296875 114.091202 272183.25 120.080803 37746.28125 122.096397 22336.810547 124.112099 24095.039062 133.088593 26664.779297 134.096405 28129.289062 135.104294 9011.589844 136.112 203833.015625 137.119904 123137.976562 138.127701 7736.640137 148.112106 267815.28125 149.119904 17183.330078 150.091202 29112.320312 150.127701 124714.828125 151.135498 8383.5 152.106903 279453.5 161.083496 27639.779297 162.0914 12384.459961 162.127701 37456.550781 166.122604 10221.919922 176.106995 59727.25 176.143295 7877.370117 177.138596 37958.960938 192.162094 24752.130859 205.133499 229371.734375 206.190399 38008.03125 219.1492 20356.169922 219.185806 8078.589844 220.193405 24736.150391 245.164703 9605.820312 247.180405 239356.28125 248.188293 29861.220703 265.19101 723146.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013936088 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=13-Hydroxylupanine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1CCN2CC3CC(CN4C3CCCC4=O)C2C1 INCHI=InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2 INCHIAUX=JVYKIBAJVKEZSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936088 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936088 SCANS=2307 44.0494 57245.378906 58.064999 21590.949219 70.065002 124239.40625 84.080597 64680.628906 85.064598 46891.28125 94.065002 19183.650391 96.080704 80158.179688 98.059898 63246.441406 98.096298 157350.0625 108.080704 44922.898438 110.096397 48236.78125 112.0756 149007.53125 114.091202 243182.765625 120.080803 87671.609375 122.096397 74358.023438 124.112099 38234.339844 133.088593 68185.210938 134.096405 90178.960938 136.112106 273336.6875 137.119904 80691.40625 148.112106 296344.21875 150.091293 41805.609375 150.127808 166326.984375 152.106903 213090.328125 161.083496 60340.648438 162.0914 47450.140625 162.127701 40955.628906 166.122604 26377.830078 176.106995 63305.671875 177.138596 47369.589844 192.162094 22454.900391 205.133606 200205.796875 206.190399 25869.980469 247.180496 153151.515625 265.19101 221067.875 END IONS BEGIN IONS TITLE=CCMSLIB00013936089 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=13-Hydroxylupanine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1CCN2CC3CC(CN4C3CCCC4=O)C2C1 INCHI=InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2 INCHIAUX=JVYKIBAJVKEZSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936089 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936089 SCANS=2308 44.049301 73439.976562 55.0177 52620.011719 55.0541 21897.310547 56.049301 36258.101562 58.064899 29966.640625 67.054001 42120.25 70.064903 177465.265625 79.054001 41089.03125 80.049301 27287.820312 81.069702 21312.220703 82.064903 42060.398438 84.080597 109749.25 85.064598 44312.390625 91.0541 38241.011719 93.069702 24734.230469 94.065002 47544.941406 96.080597 111094.328125 98.059898 83797.046875 98.096298 115183.28125 105.069702 25129.160156 106.065002 56805.519531 107.0728 31939.470703 108.080597 89302.21875 109.088501 18624.789062 110.096298 58356.089844 112.0755 141563.6875 114.091202 83957.171875 120.080704 133835.5625 121.088501 17369.259766 122.096298 122153.070312 124.112 30169.769531 132.080704 48519.078125 133.088501 101991.273438 134.096298 148440.53125 136.112 246209.015625 137.119797 28665.039062 146.096405 34466.078125 148.075699 18225.179688 148.112 232822.125 150.091202 37456.28125 150.127701 154584.484375 152.106903 71057.789062 160.112 30741.009766 161.083496 43809.558594 162.091293 49657.179688 162.127701 32495.390625 166.122604 16471.210938 176.106995 29928.060547 177.138596 42691.960938 205.133606 105848.6875 247.180496 54477.308594 265.191406 44757.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013936090 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=13-Hydroxylupanine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1CCN2CC3CC(CN4C3CCCC4=O)C2C1 INCHI=InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2 INCHIAUX=JVYKIBAJVKEZSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936090 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936090 SCANS=2309 41.038399 17849.949219 42.033699 22408.939453 44.049301 70737.023438 52.918999 15601.219727 55.017601 116295.84375 55.054001 40408.859375 56.049198 58551.160156 58.064899 31716.539062 67.054001 68454.492188 68.049202 29777.539062 70.064903 198170.375 77.038399 15950.959961 79.054001 88908.3125 80.049202 66063.382812 81.057098 14916.900391 81.069603 31087.609375 82.064903 69971.023438 83.072701 18644.220703 84.080498 123895.953125 85.064499 21643.710938 91.054001 88824.570312 93.057098 28602.179688 93.069603 36493.828125 94.064903 92850.671875 95.048897 31264.550781 95.0728 15868.629883 96.080498 131301.296875 98.059799 76570.3125 98.096199 81065.0625 105.057098 27434.75 105.069702 41037.0 106.064903 139525.453125 107.0728 50287.128906 108.080597 141344.15625 109.088501 18378.320312 110.096199 59309.878906 112.0755 82798.28125 114.091103 20313.410156 117.069801 16209.589844 118.065002 34644.308594 119.0728 14105.879883 120.080597 214424.6875 121.088501 27436.650391 122.096298 165414.515625 124.112 19246.429688 132.080704 102618.929688 133.088501 122290.867188 134.096298 197871.71875 135.104202 14119.660156 136.112 215099.859375 146.096405 63122.0 147.104202 21734.539062 148.075607 14207.830078 148.112 166778.390625 149.1073 23208.789062 150.091293 23095.689453 150.115204 13278.69043 150.127808 130065.789062 152.106796 16022.0 160.112106 55604.378906 161.083496 19375.470703 162.0914 30580.289062 162.127808 27796.769531 177.138702 34171.480469 205.133698 46141.839844 247.180893 14512.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013936091 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="13-Hydroxylupanine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1CCN2CC3CC(CN4C3CCCC4=O)C2C1 INCHI=InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2 INCHIAUX=JVYKIBAJVKEZSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936091 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936091 SCANS=2310 55.0177 68563.8125 56.049301 34767.449219 67.0541 42960.929688 70.065002 120500.390625 77.038498 35868.589844 79.0541 65346.648438 80.049301 61166.128906 82.065002 44761.738281 84.080597 73164.03125 91.0541 69587.53125 93.057198 31252.640625 94.065002 65549.820312 95.049004 42400.339844 96.080597 87436.921875 98.059898 55673.390625 98.096298 112722.648438 106.065002 91240.859375 107.0728 30746.529297 108.080704 78150.65625 110.096298 41474.429688 112.0755 92147.320312 114.091202 122507.382812 118.065102 29814.099609 120.080704 152046.1875 122.096298 97659.617188 124.112099 27619.439453 132.080704 63483.941406 133.088593 90724.476562 134.096405 124201.75 136.112 254308.203125 137.119904 75222.328125 146.096405 35312.429688 148.112106 272756.3125 150.091293 31360.359375 150.127701 166674.453125 152.106903 137500.234375 160.112 29955.179688 161.083496 44569.628906 162.0914 38207.378906 162.127701 43020.511719 176.107101 55609.558594 177.138596 53200.359375 205.133606 222224.140625 206.190399 29689.359375 247.180496 219844.34375 265.191101 410807.875 END IONS BEGIN IONS TITLE=CCMSLIB00013936099 PEPMASS=395.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=trans-13a-Cinnamoyloxylupanine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)/C=C/C5=CC=CC=C5 INCHI=InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9+/t18-,19-,20-,21+,22-/m0/s1 INCHIAUX=PUFYZCKVLOYPHL-MFYPYBFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936099 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936099 SCANS=2318 43.126999 1655.920044 44.6586 1989.170044 48.163799 1515.189941 49.654598 1621.839966 50.1656 2412.870117 52.917 18062.300781 52.917999 10040.929688 52.919399 26188.070312 58.612 2146.620117 64.739197 1897.369995 95.401497 1547.699951 112.272003 1641.25 125.428299 1970.079956 154.6763 5914.100098 156.635498 1579.109985 157.853897 2232.610107 165.946701 1829.380005 212.153198 2111.310059 212.4814 2069.340088 247.180206 162008.34375 295.376892 1787.660034 339.182007 1968.060059 361.204803 1724.22998 395.232605 805553.875 END IONS BEGIN IONS TITLE=CCMSLIB00013936100 PEPMASS=395.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=trans-13a-Cinnamoyloxylupanine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)/C=C/C5=CC=CC=C5 INCHI=InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9+/t18-,19-,20-,21+,22-/m0/s1 INCHIAUX=PUFYZCKVLOYPHL-MFYPYBFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936100 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936100 SCANS=2319 52.917999 5881.830078 98.096199 34225.699219 112.0756 25988.839844 114.091202 37220.109375 131.049103 29802.849609 134.096298 36004.101562 148.112 71998.53125 150.127701 13516.320312 193.133499 15756.400391 245.165405 6647.75 247.180496 1442599.625 265.191315 9272.389648 395.23291 354787.625 END IONS BEGIN IONS TITLE=CCMSLIB00013936101 PEPMASS=395.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=trans-13a-Cinnamoyloxylupanine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)/C=C/C5=CC=CC=C5 INCHI=InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9+/t18-,19-,20-,21+,22-/m0/s1 INCHIAUX=PUFYZCKVLOYPHL-MFYPYBFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936101 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936101 SCANS=2320 44.0494 30378.810547 70.065002 29984.419922 96.080597 34517.511719 98.059898 55348.179688 98.096298 332383.0625 112.0756 475364.375 114.091202 128527.789062 119.085403 44451.828125 131.049103 57898.050781 134.096298 131466.90625 148.112 401265.40625 150.091202 35581.820312 150.127701 217807.390625 193.133499 102336.546875 204.138199 41564.25 247.180405 1851761.5 395.232605 89309.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013936102 PEPMASS=395.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=trans-13a-Cinnamoyloxylupanine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)/C=C/C5=CC=CC=C5 INCHI=InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9+/t18-,19-,20-,21+,22-/m0/s1 INCHIAUX=PUFYZCKVLOYPHL-MFYPYBFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936102 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936102 SCANS=2321 44.0494 87748.671875 55.0541 35813.46875 58.064999 37920.871094 70.065002 109703.109375 84.080704 125541.101562 91.0541 34896.921875 93.069801 47111.660156 94.065002 48750.601562 96.080704 80776.0 98.059898 156862.6875 98.096298 493232.53125 112.0756 1271428.125 114.091301 126080.226562 119.085503 107923.3125 124.0756 32584.869141 131.049194 61166.890625 134.096405 152078.109375 148.112106 487148.53125 150.091293 110799.898438 150.127701 286517.46875 193.133606 123537.679688 204.138306 48630.890625 247.180496 725992.0 END IONS BEGIN IONS TITLE=CCMSLIB00013936103 PEPMASS=395.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=trans-13a-Cinnamoyloxylupanine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)/C=C/C5=CC=CC=C5 INCHI=InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9+/t18-,19-,20-,21+,22-/m0/s1 INCHIAUX=PUFYZCKVLOYPHL-MFYPYBFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936103 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936103 SCANS=2322 44.0494 121323.820312 55.017799 115210.992188 55.0541 77236.28125 58.064999 67602.039062 70.065002 183497.921875 84.080704 337404.5625 91.0541 86130.898438 93.069801 68650.0 94.065102 87647.921875 96.080704 112248.8125 98.059998 153777.953125 98.096298 340759.25 103.054199 66532.65625 108.080704 52358.601562 112.0756 1509639.5 114.091301 67153.257812 119.085503 91678.53125 131.049194 46238.898438 132.080795 52348.539062 134.096405 120394.632812 148.112106 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IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="trans-13a-Cinnamoyloxylupanine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)/C=C/C5=CC=CC=C5 INCHI=InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9+/t18-,19-,20-,21+,22-/m0/s1 INCHIAUX=PUFYZCKVLOYPHL-MFYPYBFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936105 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936105 SCANS=2324 55.017799 120945.789062 55.0541 41732.519531 58.064999 49162.648438 70.065002 110765.773438 79.0541 40139.320312 82.065002 37816.808594 84.080597 259985.6875 91.0541 75874.0 93.069801 37708.230469 94.065002 67917.710938 96.080704 73432.53125 98.059898 90336.367188 98.096298 273698.75 103.0541 65873.539062 108.080704 40047.058594 112.0756 915834.5625 114.091301 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TITLE=CCMSLIB00013936107 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epilupinine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10-/m1/s1 INCHIAUX=HDVAWXXJVMJBAR-NXEZZACHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936107 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936107 SCANS=2326 40.092201 63.759998 40.123299 69.879997 40.231602 57.599998 40.443001 65.910004 40.444099 60.029999 40.521099 54.919998 40.556499 62.029999 40.699799 58.279999 40.735802 58.52 40.8465 66.110001 40.866798 56.07 40.869801 53.650002 40.929699 54.130001 40.9795 56.369999 41.0051 59.830002 41.038799 57.419998 41.082298 55.790001 41.127701 62.400002 41.145599 58.639999 41.1744 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65.239998 175.582596 81.139999 176.002701 61.380001 177.176895 70.389999 179.073303 59.18 179.207306 66.93 179.488007 69.050003 180.182297 61.5 180.652496 65.93 END IONS BEGIN IONS TITLE=CCMSLIB00013936108 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Epilupinine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10-/m1/s1 INCHIAUX=HDVAWXXJVMJBAR-NXEZZACHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936108 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936108 SCANS=2327 41.038399 56369.53125 42.033699 18849.080078 44.049301 62484.171875 51.022701 16215.339844 53.038399 21459.460938 54.033699 12484.910156 55.054001 79288.640625 56.049301 42130.441406 65.038399 21158.509766 67.054001 79587.203125 68.049301 29499.130859 69.069603 20042.529297 70.064903 74444.3125 77.0383 19542.080078 79.054001 70179.382812 80.049202 40065.988281 81.057098 14905.139648 81.069603 62594.359375 82.064903 57278.96875 83.072701 10262.80957 84.080498 75785.148438 91.054001 28692.580078 93.069603 22530.550781 94.064903 25208.839844 95.048897 43221.671875 96.080498 150610.46875 97.088402 15528.450195 98.096199 64295.148438 108.080597 19849.080078 110.096199 54937.5 122.096199 48428.53125 124.1119 116048.5625 136.111893 81552.117188 137.119797 40525.578125 147.673203 10015.030273 152.143204 139088.453125 170.1539 258429.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013936109 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epilupinine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10-/m1/s1 INCHIAUX=HDVAWXXJVMJBAR-NXEZZACHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936109 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936109 SCANS=2328 41.038502 9388.889648 42.033798 967.23999 43.017799 468.619995 43.0541 504.079987 44.049301 48831.589844 52.917599 7250.109863 52.9184 2720.090088 52.918999 8407.179688 52.919601 538.409973 52.9202 336.25 53.038502 220.0 55.0541 32916.800781 56.049301 14497.129883 57.069801 418.059998 58.064999 12053.730469 67.050598 427.75 67.054001 53586.871094 68.0494 1002.0 69.069702 21847.109375 70.061203 692.780029 70.064903 50786.878906 71.048897 2980.899902 72.080704 208.559998 77.038696 455.570007 79.054001 33879.339844 81.064903 443.470001 81.069702 64088.378906 82.065002 19795.550781 83.0728 3139.030029 83.085297 380.690002 84.0755 392.0 84.080597 86573.523438 91.054001 9319.080078 93.063797 396.190002 93.069702 41340.101562 94.065002 571.22998 95.049004 1726.140015 95.072899 752.200012 95.085297 9671.139648 96.074501 379.309998 96.080597 82458.171875 97.064598 5413.209961 97.088402 17009.550781 98.096298 111885.4375 105.069901 593.080017 107.085403 11608.889648 108.080704 1468.900024 109.088501 923.530029 109.101097 8752.719727 110.096298 62191.339844 111.104103 2194.75 112.111801 429.51001 114.0914 2928.909912 121.101501 228.580002 122.096298 24079.230469 123.104202 3828.5 123.116402 209.270004 124.112 206740.0 128.106705 965.969971 136.112 29804.109375 137.1082 599.690002 137.119797 80874.71875 150.127701 20232.070312 152.143295 549070.0 168.138596 2006.459961 169.604507 957.25 170.1539 2085522.75 170.170593 463.209991 170.706497 543.619995 END IONS BEGIN IONS TITLE=CCMSLIB00013936110 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epilupinine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10-/m1/s1 INCHIAUX=HDVAWXXJVMJBAR-NXEZZACHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936110 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936110 SCANS=2329 41.038399 39392.789062 44.049301 80890.171875 55.054001 102612.210938 56.049301 42405.328125 58.064999 15693.719727 67.054001 121878.789062 68.049301 11400.349609 69.069702 41336.46875 70.064903 105833.640625 79.054001 90299.546875 81.069603 124055.742188 82.064903 66737.476562 83.072701 15759.879883 84.080498 141082.15625 91.054001 35656.75 93.069702 48119.460938 95.048897 21737.330078 95.085297 15652.370117 96.080498 223397.84375 97.088402 35571.011719 98.096199 138377.921875 107.085403 11594.990234 108.080597 14027.070312 110.096199 106559.640625 122.096298 84375.328125 124.1119 257369.34375 136.112 125369.40625 137.119797 88941.398438 150.127594 20888.720703 152.143295 271180.71875 170.1539 447625.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013936111 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epilupinine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10-/m1/s1 INCHIAUX=HDVAWXXJVMJBAR-NXEZZACHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936111 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936111 SCANS=2330 41.038399 72306.179688 42.0336 17806.470703 43.0177 6315.029785 44.049301 74465.882812 52.917599 7288.959961 52.9189 9314.070312 53.038399 21833.330078 54.0336 8173.680176 55.054001 139080.984375 56.049198 61973.570312 58.064899 9056.44043 65.0383 22376.320312 67.053902 127605.007812 68.049202 29871.089844 69.069603 29928.710938 70.064903 114774.820312 77.0383 23467.310547 79.053902 120228.640625 80.049202 23569.150391 81.056999 15321.709961 81.069603 94416.0 82.064796 92730.148438 83.072701 22604.480469 84.080498 104939.0 91.054001 50826.738281 93.069603 22504.740234 94.064903 30561.779297 95.048897 51253.601562 95.072701 11835.379883 95.085197 8103.299805 96.080498 280810.0625 97.088303 24512.519531 98.096199 63177.359375 108.080498 30243.339844 109.088402 8577.459961 110.096199 81300.851562 122.096199 99298.8125 124.1119 112182.773438 136.111893 174420.765625 137.119705 29770.449219 150.127594 6339.120117 152.143204 49486.511719 170.1539 45832.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013936112 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epilupinine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10-/m1/s1 INCHIAUX=HDVAWXXJVMJBAR-NXEZZACHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936112 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936112 SCANS=2331 41.038399 94520.390625 42.0336 26145.369141 43.0177 6895.740234 44.049301 65263.210938 51.0228 8772.790039 52.917599 7542.649902 52.918701 10034.419922 53.038399 33429.160156 54.0336 15712.459961 55.054001 124927.882812 56.049198 67562.539062 65.0383 35873.570312 67.041397 7472.200195 67.054001 95438.367188 68.049202 50340.058594 69.069603 14531.929688 70.064903 98247.25 77.0383 35876.828125 79.053902 110246.820312 80.049202 54600.480469 81.056999 32022.460938 81.069603 45270.660156 82.064903 88748.132812 83.072701 17644.609375 84.080498 59265.859375 91.054001 47652.988281 93.069702 8597.80957 94.064903 56310.808594 95.048897 74962.867188 95.072701 8873.389648 96.080498 224064.59375 97.088402 8265.660156 98.096199 17281.779297 105.044502 7546.439941 108.080498 42917.691406 110.096199 45131.28125 122.096199 61824.21875 124.1119 26574.589844 134.096298 8441.980469 136.111893 123639.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013936113 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sparteine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936113 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936113 SCANS=2332 44.0494 163980.296875 56.0494 55352.78125 70.065102 138781.3125 80.0494 47000.171875 84.080704 118848.367188 85.064697 83368.429688 94.065102 101505.21875 96.080704 77796.359375 98.096298 1133426.375 112.075699 1121935.75 114.091301 577236.8125 122.096397 118843.851562 134.096405 54298.648438 136.112106 171680.3125 150.0914 262379.875 193.133606 681421.75 217.169998 68928.40625 233.201401 425776.625 235.180801 62428.640625 235.216995 1393253.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936114 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sparteine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936114 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936114 SCANS=2333 44.0494 172119.71875 55.0177 156521.3125 55.054001 78075.59375 56.049301 88169.992188 58.064999 29294.910156 65.038399 29370.810547 67.0541 81241.820312 68.049301 48067.421875 70.064903 414434.5625 77.038399 36745.078125 79.0541 57935.871094 80.049301 84831.570312 82.064903 48722.070312 84.080597 241024.109375 85.064697 55368.210938 91.0541 60147.570312 93.057098 25859.710938 94.065002 98198.71875 95.049004 46127.460938 96.080597 78843.6875 98.0961 1866546.5 112.0756 635318.1875 114.091202 173322.953125 120.080704 38560.328125 122.096298 60543.808594 134.096298 57376.289062 136.112 60948.789062 150.091293 119703.5 193.133499 169042.203125 233.201294 218446.59375 235.216995 450074.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013936115 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sparteine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936115 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936115 SCANS=2334 41.553501 687.049988 41.734501 372.040009 41.827801 705.359985 41.900101 613.530029 42.0504 379.809998 42.114399 333.880005 42.157101 289.609985 42.568199 582.789978 42.818001 319.529999 43.0238 316.410004 43.0294 347.519989 43.150101 300.279999 43.256802 321.309998 43.503799 566.429993 43.642399 334.269989 43.817299 317.429993 44.186298 338.179993 44.1884 314.019989 44.402699 308.410004 45.134602 306.649994 45.861301 344.130005 45.906399 338.769989 47.881302 340.190002 47.997101 579.97998 48.527302 574.710022 48.815201 444.769989 48.861698 600.099976 49.972 1360.380005 50.3494 341.019989 50.439999 351.230011 51.086201 343.429993 51.437099 310.679993 51.4617 346.279999 51.464298 338.579987 51.476101 638.429993 51.7854 313.410004 51.811798 602.429993 52.254799 361.880005 52.9165 322.890015 52.917099 3561.909912 52.917599 7692.790039 52.918201 5150.950195 52.9189 2205.629883 52.919399 6906.180176 52.9202 1530.390015 53.261398 770.169983 53.4496 431.029999 53.496601 300.350006 53.723999 643.059998 54.799 314.209991 55.904999 335.420013 56.034901 577.390015 56.101299 473.700012 56.454201 325.769989 57.350899 413.309998 58.049702 327.519989 58.1609 584.090027 58.243 531.5 58.8521 353.420013 58.9277 324.279999 58.950001 299.25 59.807899 327.179993 60.0924 363.290009 60.210899 621.22998 61.111099 377.51001 61.379101 771.190002 61.6478 1357.209961 63.856098 727.51001 64.390404 516.330017 64.474403 379.98999 64.531097 406.690002 64.687897 300.390015 65.834801 379.579987 65.926697 356.540009 66.517998 1432.689941 67.770302 375.649994 68.711502 340.429993 68.936798 903.140015 69.706802 346.970001 70.0653 349.940002 70.670601 372.459991 70.937401 387.200012 71.683899 350.089996 72.217903 327.720001 72.403999 615.830017 73.058296 324.200012 73.548599 405.089996 74.834999 601.98999 75.136597 319.049988 76.558296 351.839996 77.701698 597.030029 78.550903 416.329987 78.583397 314.410004 79.934601 374.350006 80.049599 417.200012 80.244598 374.230011 80.4189 375.170013 81.193901 326.48999 81.515503 542.840027 81.763901 361.549988 81.780098 402.399994 82.074997 1224.290039 84.081001 522.169983 84.192497 1325.849976 85.065201 618.429993 86.188904 342.290009 86.259598 458.459991 87.792297 343.109985 90.038597 800.400024 90.0438 301.309998 90.707497 517.23999 92.323097 387.660004 94.065102 1195.5 94.980598 318.209991 95.890602 420.630005 96.080597 8477.040039 96.420303 315.470001 96.787903 687.619995 97.762802 383.769989 98.090797 836.25 98.097198 9473.860352 98.213097 334.170013 98.335602 586.77002 98.544998 683.869995 100.797302 393.700012 101.323402 375.720001 102.156303 343.0 103.444603 327.910004 103.482201 355.600006 103.655899 358.089996 103.8787 320.820007 105.989799 356.670013 107.303497 339.940002 107.660004 312.160004 108.332497 302.140015 108.3507 337.130005 110.6577 372.109985 112.075798 33905.25 112.083801 467.470001 112.6586 654.099976 114.083298 548.76001 114.091202 83523.140625 114.241699 349.709991 114.681099 508.429993 114.882797 1409.900024 115.011101 331.190002 115.053101 363.339996 115.287201 321.559998 115.947601 331.100006 118.011902 501.040009 118.386101 673.119995 118.772499 389.880005 119.2491 780.22998 120.080803 504.299988 120.864998 320.529999 121.2659 1013.02002 122.096298 19960.210938 122.942101 346.470001 124.032204 812.440002 124.192398 686.51001 125.817902 706.669983 126.341103 366.970001 127.1623 564.840027 128.776398 327.649994 128.9095 334.309998 129.360199 336.970001 129.861206 1451.449951 131.441696 723.080017 135.070694 314.570007 135.235794 452.359985 136.111893 34116.300781 138.127594 670.570007 139.477402 322.779999 139.923798 485.329987 141.889694 348.670013 141.974899 326.100006 145.120895 361.390015 147.670395 936.679993 147.692902 814.48999 147.706299 491.839996 150.0914 10947.530273 152.962906 343.660004 154.681702 914.330017 156.647507 371.910004 161.983597 314.769989 163.111801 1078.709961 165.897995 355.850006 168.700806 404.76001 169.552902 368.190002 173.312302 396.679993 173.595596 335.339996 174.979294 369.579987 181.859207 357.600006 182.304504 364.170013 187.294998 326.410004 191.282501 319.100006 193.133499 1107860.75 193.153198 557.700012 194.508102 565.609985 196.378296 650.969971 197.236603 403.98999 217.169907 181653.015625 217.192398 1890.869995 220.559006 903.650024 226.094193 357.200012 226.843307 1758.47998 230.719406 403.570007 233.1651 3500.649902 233.201401 6750.819824 234.2892 3882.669922 234.326294 8470.730469 234.887802 567.849976 235.180695 6095798.5 235.216904 6896971.5 235.462204 734.890015 236.076599 4786.700195 236.112793 7673.040039 236.183594 13148.879883 236.220001 21003.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013936116 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sparteine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936116 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936116 SCANS=2335 40.1782 444.890015 40.2677 417.73999 41.039101 697.650024 41.550598 482.119995 41.655201 470.470001 41.791199 423.290009 42.033901 510.059998 42.8311 422.890015 43.253799 419.790009 43.266102 513.890015 43.363098 471.809998 43.825199 452.230011 44.0494 107660.492188 44.051201 495.73999 44.051701 604.580017 44.173302 385.540009 45.083099 432.179993 45.473099 430.059998 46.465599 495.380005 46.599201 458.75 47.112801 424.609985 47.3783 448.48999 47.489101 379.350006 47.574501 494.839996 47.726501 446.100006 47.858101 444.459991 47.876099 434.890015 48.7784 436.720001 49.013699 428.209991 49.122601 440.809998 49.838699 521.25 50.481998 429.649994 50.580002 435.600006 50.787201 429.640015 51.390301 473.089996 51.494801 441.540009 51.8475 524.23999 52.1731 463.649994 52.492199 466.170013 52.5541 467.25 52.916599 534.210022 52.917 1423.810059 52.9175 807.429993 52.918301 3632.409912 52.919399 2779.040039 52.920101 554.669983 52.922001 472.679993 53.487 416.769989 53.965302 441.609985 54.096199 428.079987 55.018299 4835.049805 55.377602 406.589996 55.708302 533.630005 55.865398 422.720001 56.0494 24435.560547 57.069698 556.580017 57.657799 436.670013 57.766201 425.779999 58.065201 1127.140015 58.101101 394.019989 58.669701 475.119995 59.097099 424.850006 59.478802 508.290009 59.527802 435.380005 59.721199 458.720001 60.770599 457.170013 60.988701 436.269989 61.303699 574.26001 61.330799 431.660004 61.792198 480.109985 61.976501 464.809998 62.245098 371.799988 63.414101 435.649994 64.440201 486.630005 65.378197 427.220001 66.6147 481.230011 67.054199 4756.689941 68.050003 415.75 68.122498 421.380005 68.142303 427.220001 69.058601 474.920013 70.065002 70825.109375 70.574699 530.919983 70.7845 405.970001 70.955803 475.519989 71.475304 442.200012 73.779602 407.329987 75.426399 412.380005 78.3013 444.170013 78.531097 481.579987 79.054298 2120.909912 79.461899 516.299988 79.997398 447.350006 80.0494 42016.539062 80.280098 457.98999 81.070503 490.679993 81.341003 447.549988 81.394798 450.929993 81.535599 472.829987 81.9655 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26647.869141 120.9254 448.950012 122.087303 700.22998 122.096397 247612.546875 122.451797 470.640015 124.075699 8526.219727 124.112198 15925.900391 125.878601 545.450012 127.036301 449.140015 128.912094 521.27002 130.250504 417.950012 131.649094 471.309998 133.130493 579.380005 133.4767 506.359985 134.096298 22828.140625 136.112106 363631.1875 138.127701 21868.019531 138.394501 496.049988 139.2332 631.02002 142.9207 572.440002 146.491898 559.159973 147.236298 572.98999 147.366196 511.670013 148.075394 1631.969971 148.665894 488.01001 150.0914 291239.21875 152.107605 3151.840088 152.357697 410.399994 154.122498 3261.330078 154.664001 537.349976 154.755905 533.880005 155.375702 477.660004 162.327103 427.690002 163.497406 454.51001 164.106903 656.330017 167.223206 414.720001 167.542099 437.790009 167.631195 545.200012 168.721603 421.579987 174.127594 5314.77002 176.107605 1285.619995 178.015305 426.390015 178.401703 566.460022 180.6745 418.299988 181.269196 511.450012 183.718796 443.140015 187.583893 460.339996 191.486496 477.109985 192.138306 28600.810547 192.467804 2502.25 193.133606 3444905.75 193.153397 740.890015 193.358795 449.48999 193.802597 3273.929932 194.137695 8185.569824 196.924393 492.029999 201.312805 530.450012 206.154205 5229.200195 210.325806 527.51001 215.154495 1113.410034 216.280197 545.150024 217.138306 473.23999 217.169998 501189.46875 217.316101 515.400024 218.153702 1309.339966 220.269394 451.829987 220.925797 615.830017 230.647705 516.590027 233.1651 33985.210938 233.201401 240439.671875 234.284897 670.599976 234.306702 649.049988 234.325806 7354.240234 235.180801 1713255.625 235.216797 5544025.5 235.243103 900.710022 236.081894 745.72998 236.112106 8493.040039 236.183701 1839.829956 236.2202 18003.939453 240.214401 499.200012 240.892197 473.149994 244.599197 472.920013 245.889893 524.570007 END IONS BEGIN IONS TITLE=CCMSLIB00013936117 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sparteine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936117 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936117 SCANS=2336 41.026001 1455.189941 41.038502 23639.380859 41.292301 456.429993 41.471001 455.820007 41.473099 545.47998 41.642502 439.76001 42.033699 63100.101562 42.035801 533.049988 42.0462 492.559998 42.535599 527.599976 42.620399 501.290009 43.0177 24067.880859 43.054199 1428.51001 43.613499 560.549988 43.737701 453.76001 43.938999 463.540009 44.021702 503.769989 44.049301 568964.6875 44.051498 10653.030273 44.052601 4695.870117 44.1455 530.159973 44.739799 489.73999 44.799702 539.5 45.040501 518.640015 45.103298 466.549988 46.558701 483.329987 47.272701 497.390015 47.373699 552.030029 47.460999 464.160004 48.292801 525.080017 48.355701 520.549988 48.8605 477.459991 49.046902 533.559998 49.060299 536.359985 49.116001 511.029999 49.522598 464.730011 49.972099 489.619995 50.057499 566.059998 50.284302 531.580017 51.452801 467.709991 51.526001 606.77002 52.177299 492.5 52.448799 466.600006 52.917099 698.130005 52.917801 10783.929688 52.9189 8117.580078 52.9198 3629.110107 53.038502 4667.220215 53.1954 478.26001 53.224499 526.210022 53.419399 479.179993 53.4492 496.670013 53.6689 482.920013 53.758202 460.160004 53.847401 462.200012 53.9716 544.210022 54.033901 1253.869995 54.2547 523.820007 54.9781 577.690002 55.0149 1112.439941 55.0177 192345.8125 55.020802 1224.459961 55.041401 735.429993 55.054001 74410.953125 55.116501 541.820007 55.1241 443.100006 56.049301 231109.78125 56.2253 496.709991 57.033298 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547.559998 101.272697 512.780029 101.575897 685.590027 102.521004 526.219971 103.0541 681.450012 105.044601 730.130005 105.069702 47460.359375 106.064903 18131.099609 106.216202 501.649994 107.049103 718.25 107.0728 7774.77002 107.085403 13518.849609 107.915497 596.820007 108.0737 1217.800049 108.080597 50287.519531 109.088799 3077.449951 110.060097 4590.339844 110.096298 34912.628906 111.781303 537.049988 112.0755 2923253.5 112.376404 551.799988 113.078903 1120.660034 113.8125 664.450012 114.091103 568489.1875 114.099403 5052.299805 115.0541 1339.98999 117.069702 14154.070312 118.065002 6427.910156 118.695099 537.679993 119.085403 23740.089844 119.785202 494.420013 120.071899 1056.650024 120.080597 82437.820312 120.315399 1027.410034 121.064697 621.590027 121.088303 5758.689941 122.060097 621.049988 122.096199 193778.453125 122.3629 476.26001 123.103996 645.299988 124.0756 20533.089844 124.112 37614.910156 124.818802 607.169983 127.021896 595.090027 128.094406 483.899994 129.069794 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517.77002 188.142303 569.349976 190.080994 510.73999 190.158707 4728.779785 192.138199 29159.119141 192.633804 533.109985 193.133408 300059.25 194.8423 564.27002 200.716293 546.969971 202.158798 748.289978 203.294296 523.48999 206.153107 882.799988 210.041702 493.700012 211.957596 611.210022 215.154602 1781.430054 215.475204 568.140015 217.169907 19255.710938 220.519302 495.440002 229.331696 629.72998 230.6819 526.280029 231.118195 510.839996 233.164597 9238.700195 233.201294 661796.375 234.206604 604.150024 234.327499 624.320007 235.179794 6072.470215 235.216995 923048.6875 236.111496 656.099976 236.2202 3008.840088 242.041199 572.400024 242.385498 590.679993 244.7677 494.440002 END IONS BEGIN IONS TITLE=CCMSLIB00013936118 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sparteine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936118 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936118 SCANS=2337 40.374699 494.579987 41.026199 2075.540039 41.0368 704.159973 41.038399 62925.078125 41.040699 570.349976 41.456902 505.619995 41.5938 596.940002 41.602402 534.549988 41.675999 493.26001 41.7495 558.179993 42.031898 2200.360107 42.033699 153461.34375 42.035702 3172.860107 42.344299 501.720001 42.5751 632.289978 43.017601 44678.140625 43.019699 1728.839966 43.0415 3944.429932 43.051899 546.409973 43.0541 3398.219971 43.079201 604.0 43.1133 530.080017 43.976002 480.579987 44.013 1366.22998 44.0476 839.72998 44.049301 598039.875 44.051601 15132.549805 44.052601 8982.660156 44.601398 496.25 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2319.659912 131.123093 723.340027 131.7341 556.280029 132.080704 17958.960938 133.064606 4316.529785 133.088593 7395.689941 134.096298 148989.796875 135.104202 12178.160156 135.144806 649.780029 136.075699 12458.360352 136.112 67329.539062 137.107101 1834.550049 137.517899 722.73999 137.759598 574.73999 138.128006 8325.099609 139.675598 621.590027 141.5401 760.030029 145.063507 650.150024 146.096497 6173.069824 148.075699 21389.599609 148.112 42835.25 149.050095 589.97998 150.0914 177730.765625 150.127594 120598.890625 150.843796 543.27002 152.143097 20638.230469 154.158997 824.390015 160.111694 1322.380005 162.0914 765.130005 162.127701 2958.870117 162.656403 510.619995 164.107407 3172.149902 164.122101 635.090027 164.143097 2334.73999 165.383102 580.97998 170.898102 567.960022 176.106201 1155.380005 180.457306 599.799988 181.509094 563.789978 185.029297 628.960022 190.158997 2243.360107 192.138107 6074.459961 193.133804 30715.949219 210.594696 515.929993 217.171707 782.840027 219.363297 617.380005 224.445297 632.48999 232.433701 675.460022 233.171402 1870.47998 233.201294 133574.953125 235.216995 142015.171875 235.786697 701.330017 END IONS BEGIN IONS TITLE=CCMSLIB00013936119 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sparteine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936119 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936119 SCANS=2338 40.404499 429.660004 40.437901 478.420013 40.662498 535.590027 40.967899 557.659973 41.025902 2275.320068 41.038399 104862.742188 41.040401 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595.150024 157.261597 582.76001 160.111801 1426.51001 160.910507 533.280029 162.127396 739.960022 164.143204 1586.670044 170.469894 562.909973 175.916504 773.969971 177.121002 634.25 177.408295 745.349976 181.537994 481.140015 181.899002 734.059998 190.967606 693.559998 194.582703 527.25 198.9319 538.049988 201.673004 559.400024 203.437698 560.580017 211.901306 642.909973 212.0457 563.349976 214.175003 664.640015 214.306396 636.409973 217.262894 579.23999 217.431107 570.200012 217.882401 635.630005 224.491196 610.0 225.9953 570.380005 232.097702 570.909973 233.201294 9369.830078 234.415894 738.840027 234.649597 585.330017 235.216797 10173.129883 236.382797 508.119995 END IONS BEGIN IONS TITLE=CCMSLIB00013936120 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupinine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout 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76.669998 145.300095 68.059998 145.456406 70.269997 146.505096 73.849998 146.773499 79.970001 147.516296 83.790001 147.6138 73.370003 147.671494 450.529999 147.680603 449.940002 147.696396 175.089996 147.700806 106.75 147.7043 102.989998 147.713104 96.769997 147.774002 71.139999 148.023605 77.449997 148.583893 73.25 148.901901 73.75 149.507202 71.900002 149.960999 72.82 150.1642 74.660004 151.056793 87.449997 151.349304 73.260002 151.776901 79.480003 152.143402 6053.430176 152.285797 75.059998 153.127106 578.590027 153.660507 76.419998 155.399506 74.190002 155.814804 84.43 155.824203 71.769997 155.951294 84.779999 156.098297 67.860001 156.607803 72.089996 157.375504 75.199997 157.445404 71.550003 157.763504 67.959999 158.199707 80.980003 158.207397 68.43 158.355499 74.57 158.606705 88.57 158.719803 72.870003 159.454193 65.120003 159.933395 78.790001 160.222198 75.790001 160.248901 75.160004 160.3741 80.309998 161.042007 69.779999 161.6763 76.75 161.811295 83.470001 162.826004 68.199997 163.034103 74.290001 163.610992 72.519997 163.701096 85.57 163.819199 77.099998 163.985703 74.419998 164.795303 71.050003 164.995499 67.010002 165.065399 84.089996 165.1026 79.050003 166.077698 69.589996 166.847504 73.379997 168.029495 81.029999 168.268204 85.059998 169.605392 2049.159912 169.792999 73.220001 170.1539 4614310.0 170.294693 87.0 170.438507 65.370003 170.704803 2164.870117 170.874405 67.029999 171.157593 1377.449951 171.324203 100.82 171.366501 72.129997 171.784103 68.370003 171.932495 86.779999 172.495193 67.949997 172.965607 69.269997 174.814896 77.419998 175.533493 80.730003 177.057693 88.300003 177.128906 75.470001 177.272202 74.489998 180.930298 76.82 END IONS BEGIN IONS TITLE=CCMSLIB00013936121 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupinine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 INCHIAUX=HDVAWXXJVMJBAR-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936121 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936121 SCANS=2340 40.078098 81.139999 40.132599 73.410004 40.296001 76.589996 40.320499 67.879997 40.3885 72.879997 40.4757 62.369999 40.512001 98.110001 40.555302 66.870003 41.0368 89.800003 41.038799 90.720001 41.069801 73.370003 41.075401 68.190002 41.096401 79.099998 41.105701 65.959999 41.134499 70.5 41.150501 72.82 41.188499 66.800003 41.205601 79.279999 41.236301 81.910004 41.372501 68.339996 41.584499 76.360001 41.660702 76.110001 41.742401 68.510002 41.7481 85.699997 41.774101 69.709999 41.8367 84.489998 41.838902 77.110001 41.843399 71.279999 41.9958 80.730003 42.141701 78.540001 42.216999 69.269997 42.228901 77.82 42.4781 70.019997 42.5788 73.809998 42.602501 79.57 42.606098 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83.089996 50.005901 75.580002 50.0242 80.470001 50.088501 86.93 50.171799 71.370003 50.4977 74.790001 50.5051 80.349998 50.512699 78.480003 50.554798 73.480003 50.556301 71.040001 50.615501 67.959999 50.624298 76.599998 50.684299 83.330002 51.057999 79.349998 51.107399 70.379997 51.154499 75.900002 51.3661 73.989998 51.375801 95.239998 51.391499 70.940002 51.4949 72.089996 51.523499 71.0 51.890499 81.510002 52.0425 71.580002 52.1129 81.389999 52.148399 149.419998 52.162399 69.300003 52.180599 75.970001 52.2617 72.300003 52.337601 71.559998 52.419102 73.470001 52.4543 72.809998 52.4799 80.059998 52.505798 78.900002 52.575901 72.610001 52.607498 80.389999 52.630901 92.839996 52.916599 163.979996 52.917599 3941.949951 52.918201 164.199997 52.919102 3822.629883 52.9198 188.289993 52.920399 89.629997 52.9216 115.07 52.970699 77.779999 53.199501 71.790001 53.296799 68.550003 53.331001 75.699997 53.561699 80.18 53.6507 75.059998 53.736599 164.679993 53.7971 76.330002 53.826698 73.82 54.109299 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176.759003 76.529999 177.610504 72.68 177.944 91.190002 178.124496 82.879997 178.320908 83.43 179.388596 86.769997 END IONS BEGIN IONS TITLE=CCMSLIB00013936122 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lupinine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 INCHIAUX=HDVAWXXJVMJBAR-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936122 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936122 SCANS=2341 41.038399 70536.398438 42.0336 24246.019531 44.049301 77860.992188 51.022701 22409.220703 53.038399 28320.199219 54.0336 15329.179688 55.054001 101101.90625 56.049198 52444.871094 65.0383 25880.660156 67.041397 11164.049805 67.054001 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INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 INCHIAUX=HDVAWXXJVMJBAR-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936123 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936123 SCANS=2342 41.038502 12012.400391 42.033798 1118.030029 43.017799 326.040009 43.054199 943.039978 44.049301 58963.300781 52.917099 1372.25 52.9179 9984.669922 52.918701 2352.419922 52.919399 4422.5 55.0541 41013.898438 56.049301 19113.470703 57.069698 927.900024 58.064999 16518.429688 67.0504 395.850006 67.054001 65352.511719 68.0494 1169.680054 69.033302 457.579987 69.069702 28759.289062 70.064903 61193.660156 71.049004 3618.5 77.038399 1106.5 79.054001 41824.011719 81.069702 78020.296875 82.065002 27519.210938 83.072899 3878.280029 83.085197 331.130005 84.0756 673.780029 84.080597 109113.15625 91.0541 11683.389648 93.069702 52083.511719 94.065002 459.690002 95.049103 2442.840088 95.072998 1326.599976 95.085297 12836.179688 96.074097 376.869995 96.080597 103294.953125 97.064598 7103.399902 97.088501 21330.669922 98.096298 153622.390625 105.069801 1085.26001 107.085403 16982.210938 108.080597 1154.810059 109.088501 1342.02002 109.101097 11744.599609 110.088203 479.48999 110.096298 80001.226562 111.104301 2935.649902 112.111504 442.209991 114.091202 4149.930176 121.101097 334.429993 122.096298 32054.259766 123.104103 5341.939941 123.116402 437.809998 124.112 280142.75 126.127296 292.309998 128.106903 1271.469971 136.112 41992.921875 137.119797 110200.242188 137.130905 441.679993 147.673294 1088.98999 147.701996 1223.109985 150.127701 27328.330078 152.130203 466.779999 152.143295 754894.0 152.157196 361.440002 168.138397 2995.560059 169.6035 358.970001 170.1539 2602334.25 170.705994 567.419983 END IONS BEGIN IONS TITLE=CCMSLIB00013936124 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupinine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 INCHIAUX=HDVAWXXJVMJBAR-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936124 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936124 SCANS=2343 41.038399 51880.640625 44.049301 99237.421875 55.054001 131339.15625 56.049301 55130.238281 58.064999 21879.230469 67.054001 152673.890625 68.049301 16251.089844 69.069702 56465.421875 70.064903 132985.40625 79.054001 114393.34375 81.069603 157014.0625 82.064903 93585.46875 83.072701 21339.75 84.080498 184546.5625 91.054001 45513.671875 93.069702 64195.828125 95.048897 27680.980469 95.085297 22174.619141 96.080498 286059.96875 97.088402 49911.78125 98.096199 196713.21875 108.080597 19668.119141 110.096199 141653.59375 122.096298 119464.757812 124.1119 366623.34375 136.112 182063.375 137.119797 130351.40625 150.127594 30643.419922 152.143295 384808.65625 170.1539 562100.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013936125 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupinine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 INCHIAUX=HDVAWXXJVMJBAR-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936125 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936125 SCANS=2344 41.038399 97449.9375 42.0336 25730.400391 44.049301 95839.96875 53.0383 28353.589844 55.054001 188954.453125 56.049198 84157.382812 58.064899 13434.959961 65.0383 30186.330078 67.053902 169477.375 68.049202 39411.300781 69.069603 42539.148438 70.064796 148102.359375 77.0383 31711.0 79.053902 159259.90625 80.049202 35096.898438 81.056999 22473.410156 81.069603 123036.578125 82.064796 129766.632812 83.072701 31798.580078 84.080498 145440.203125 91.053902 66864.0625 93.069603 32046.810547 94.064796 43639.46875 95.048798 67248.757812 95.072701 17208.589844 96.080498 368777.3125 97.088303 34464.398438 98.0961 95261.007812 108.080498 46180.550781 110.096199 109561.632812 122.096199 146445.875 124.1119 165104.15625 136.111893 261128.953125 137.119705 44849.769531 152.143204 72093.609375 170.153793 59434.808594 END IONS BEGIN IONS TITLE=CCMSLIB00013936126 PEPMASS=170.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupinine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@@H]1CCCN2CCCC[C@H]12 INCHI=InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 INCHIAUX=HDVAWXXJVMJBAR-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936126 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936126 SCANS=2345 41.038399 114020.320312 42.0336 31436.609375 44.049301 79390.421875 53.0383 43973.378906 54.0336 20556.179688 55.054001 155616.8125 56.049198 83711.359375 65.0383 45994.570312 67.053902 117816.140625 68.049202 63045.828125 69.069603 18536.740234 70.064796 118267.0 77.0383 46287.378906 79.053902 134551.921875 80.049202 69798.289062 81.056999 42397.75 81.069603 58166.839844 82.064796 111079.890625 83.072701 23042.789062 84.080498 74925.851562 91.053902 61275.839844 94.064796 72048.992188 95.048897 91363.726562 96.080498 272595.84375 98.0961 22996.210938 108.080498 56474.898438 110.096199 55678.070312 122.096199 80168.898438 124.111801 34478.230469 136.111893 157454.625 END IONS BEGIN IONS TITLE=CCMSLIB00013936127 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isolupanine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-IGQOVBAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936127 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936127 SCANS=2346 52.9165 527.72998 52.917 3402.179932 52.917599 5759.009766 52.9184 6931.580078 52.918999 4699.350098 52.919399 5587.220215 52.919899 1460.23999 114.091103 2579.040039 136.111893 4179.129883 248.223694 3435.02002 249.159302 484.109985 249.195999 4234865.0 249.223007 512.119995 250.172806 2869.030029 250.198502 2652.139893 END IONS BEGIN IONS TITLE=CCMSLIB00013936128 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isolupanine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-IGQOVBAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936128 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936128 SCANS=2347 44.049301 1786.689941 52.915901 439.149994 52.917099 1737.77002 52.9179 2850.800049 52.918499 2135.219971 52.918999 1207.810059 52.919601 1707.150024 52.9203 930.380005 70.064903 2127.669922 84.075798 382.369995 84.080399 15766.589844 85.064499 1219.089966 96.080399 14159.040039 98.096001 38902.238281 110.096199 334.519989 112.075401 2797.790039 114.091003 82186.546875 128.106598 654.289978 134.0961 11225.049805 136.111694 152476.734375 138.127396 2048.560059 148.111893 1436.73999 150.127502 7618.990234 152.143204 3359.439941 166.122299 9878.790039 170.153 512.799988 180.138 447.890015 206.153595 3220.860107 231.185501 20673.460938 247.180405 12433.469727 248.222198 2029.73999 249.195999 3003454.75 250.175201 2191.820068 250.199402 1574.920044 END IONS BEGIN IONS TITLE=CCMSLIB00013936129 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isolupanine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-IGQOVBAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936129 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936129 SCANS=2348 44.049301 30888.259766 52.9174 8346.169922 52.918598 11646.379883 52.919701 4276.509766 56.0494 3916.929932 67.0541 7880.22998 70.064903 57467.210938 79.0541 4809.439941 80.049202 4368.859863 82.065002 8963.639648 84.080498 161500.65625 85.064499 32775.261719 93.069702 8962.419922 96.080498 91848.429688 98.059898 19914.810547 98.096199 270255.40625 107.085403 5656.589844 110.096199 20126.330078 112.0755 51081.871094 114.091103 355549.21875 122.096199 11112.150391 124.112 7127.75 128.106796 15899.30957 134.096207 54458.429688 136.111893 585767.6875 138.127594 23070.949219 148.075607 5574.279785 148.112 30248.660156 150.091202 6579.25 150.127594 80228.546875 152.106796 4844.240234 152.143295 65223.089844 166.122498 73598.8125 168.138107 6674.180176 170.153793 8145.790039 176.106995 10886.339844 178.122498 8140.660156 180.138199 12686.030273 190.122498 5550.859863 204.138199 5060.740234 206.153793 35685.660156 218.153793 5795.899902 231.185501 37670.828125 247.180405 44435.109375 249.195999 1858272.625 END IONS BEGIN IONS TITLE=CCMSLIB00013936130 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isolupanine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-IGQOVBAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936130 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936130 SCANS=2349 44.0494 96275.882812 55.0541 24606.179688 56.049301 28044.570312 67.0541 53071.628906 70.065002 217079.65625 79.0541 32775.039062 80.049301 23988.550781 81.069702 26102.660156 82.065002 39633.039062 84.080597 353072.6875 85.064598 103627.03125 91.0541 24897.960938 93.069801 44182.980469 94.065002 17511.060547 96.080597 177300.28125 98.059898 48687.171875 98.096199 513923.40625 105.069801 17998.75 107.085403 21394.0 108.080704 25982.050781 110.096298 62213.949219 112.0756 111587.382812 114.091202 334824.9375 120.080704 31546.960938 122.096298 60402.28125 124.112 27700.220703 128.106796 28620.400391 134.096298 122200.320312 136.112 605771.8125 138.127594 37328.921875 148.075607 22164.699219 148.112 73019.796875 150.091293 17852.689453 150.127701 169624.234375 152.143295 121166.8125 166.122498 81178.796875 176.106995 22664.480469 206.153793 57008.039062 231.185394 17840.480469 247.180298 38682.570312 249.195999 559565.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936131 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isolupanine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-IGQOVBAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936131 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936131 SCANS=2350 41.038399 18916.25 42.033699 16820.050781 43.0177 15710.25 44.049301 128916.609375 52.917702 14607.139648 55.0177 42892.5 55.054001 67842.0 56.049301 58659.011719 57.069698 25826.599609 58.064899 26621.130859 67.054001 117114.742188 68.049301 17807.039062 69.069603 15576.75 70.064903 334060.5 79.054001 72064.898438 80.049301 47949.859375 81.069603 50479.660156 82.064903 68149.429688 84.080498 364015.375 85.064499 108045.0 91.054001 64427.941406 93.069702 61256.839844 94.064903 46843.609375 95.048897 19625.189453 95.085297 15457.240234 96.080498 185539.125 98.059799 36325.671875 98.096199 502342.03125 105.069702 34200.53125 106.064903 17011.189453 107.085403 21888.019531 108.080597 61030.191406 110.096199 75073.578125 112.0755 94473.273438 114.091202 123651.1875 120.080597 75510.1875 122.096199 103895.257812 124.112 30842.150391 134.096298 194838.484375 136.111893 342758.28125 138.127594 26978.910156 148.075607 19254.419922 148.112 79757.1875 150.127594 123512.90625 152.143295 59045.070312 166.122604 30933.230469 206.1539 24991.779297 249.196198 81001.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013936132 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isolupanine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-IGQOVBAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936132 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936132 SCANS=2351 41.038399 31804.630859 42.0336 30427.949219 43.017601 17837.619141 44.049301 115238.890625 52.917999 18548.699219 53.038399 11943.120117 55.017601 73588.09375 55.054001 97621.203125 56.049198 77079.101562 57.069599 26350.199219 58.064899 26362.580078 65.0383 19216.619141 67.053902 139164.21875 68.049202 28616.150391 69.069603 15689.769531 70.064796 311961.34375 77.0383 24483.480469 79.053902 96718.320312 80.049202 67727.40625 81.056999 17048.169922 81.069603 49606.390625 82.064796 73529.4375 84.080498 249743.84375 85.064499 47656.628906 91.053902 93995.523438 93.056999 28411.269531 93.069603 45762.449219 94.064796 73609.492188 95.048897 47891.871094 95.085197 12676.929688 96.080498 128804.140625 98.059799 14681.799805 98.096199 286814.59375 103.053902 16165.599609 105.069603 33677.621094 106.064903 31018.480469 107.072701 21570.910156 108.080498 74998.65625 110.096199 55558.261719 112.0755 46073.910156 114.091202 22851.880859 118.064903 19533.050781 120.080498 89828.929688 121.088402 12841.80957 122.096199 84429.648438 124.1119 16731.849609 132.080505 15937.290039 134.096298 182442.359375 136.111893 135400.484375 138.127594 13170.80957 148.111893 50574.289062 150.127594 46091.890625 152.143204 13971.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013936133 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Isolupanine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-IGQOVBAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936133 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936133 SCANS=2352 44.049301 69182.890625 55.0177 40953.289062 55.054001 52882.519531 56.049301 44723.269531 65.038399 24764.480469 67.054001 73310.617188 68.049202 20451.599609 70.064903 186826.3125 77.038399 30944.269531 79.054001 58967.75 80.049202 58015.011719 81.069702 27157.650391 82.064903 47159.449219 84.080498 198165.671875 85.064499 46887.96875 91.054001 59297.179688 93.057098 27728.150391 93.069702 30460.830078 94.064903 44200.371094 95.048897 38377.5 96.080498 100900.296875 98.059898 20485.5 98.0961 246802.4375 105.069702 18187.089844 106.064903 24413.689453 108.080597 38144.738281 110.096199 37613.738281 112.0755 54484.269531 114.091103 151280.375 118.064903 17651.689453 120.080597 50071.339844 122.096199 49300.839844 134.096207 120149.328125 136.111893 330818.25 138.127502 18769.949219 148.111893 46883.160156 150.127594 83415.601562 152.143295 54044.429688 166.122498 35818.230469 206.153793 23580.720703 247.180298 30463.779297 249.195999 737180.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936134 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thermopsine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1 INCHIAUX=FQEQMASDZFXSJI-UPJWGTAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936134 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936134 SCANS=2353 40.039902 47.48 40.0467 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150.498993 47.509998 150.532394 53.889999 150.756897 49.25 151.054993 51.169998 151.123001 46.450001 151.6306 50.77 151.7397 54.990002 152.011002 53.43 152.876099 50.98 152.901901 52.259998 153.652603 64.440002 153.901398 59.68 154.207306 52.07 154.230896 62.529999 154.475403 49.18 154.5784 49.27 154.6633 106.660004 154.675903 231.490005 154.909103 76.800003 155.222397 51.509998 155.3591 55.880001 155.454803 51.939999 155.464005 49.830002 155.613403 46.939999 155.972504 60.25 156.387894 59.080002 156.953293 70.410004 157.772903 55.32 158.372803 60.959999 158.389404 49.939999 158.419205 50.060001 158.8862 62.779999 159.025101 53.73 159.035507 54.990002 159.155899 67.660004 159.649796 61.200001 159.883698 53.689999 160.075699 608.659973 160.375305 64.870003 160.753601 57.57 161.002106 58.029999 161.176407 49.68 161.296799 104.900002 161.352005 46.080002 161.401794 60.0 161.449097 59.580002 162.132202 59.540001 162.377304 51.200001 162.415207 61.689999 162.713196 58.25 162.740799 52.25 162.813995 53.57 163.078598 61.82 164.087906 56.849998 164.643494 51.599998 165.247894 62.650002 165.282303 50.75 165.303497 48.25 165.486496 46.490002 165.515701 75.980003 165.643494 53.029999 165.707901 48.959999 165.982605 51.490002 166.080505 58.330002 166.117798 57.310001 166.222 56.52 166.407501 63.919998 166.676193 49.279999 167.769302 60.32 168.3367 45.810001 168.695602 50.380001 169.481903 50.84 169.648407 52.48 170.752106 47.549999 171.545395 50.0 171.584793 53.77 172.263901 49.939999 172.672501 53.18 172.887299 49.279999 173.740097 64.889999 173.979401 49.75 174.507294 50.509998 174.735703 53.66 175.748795 52.720001 175.849594 50.610001 175.936798 52.119999 176.626602 60.849998 176.675995 54.91 176.870499 53.18 177.738297 58.23 179.667694 58.990002 179.6754 57.82 180.434204 52.970001 180.967697 91.230003 181.194504 47.669998 181.419296 93.620003 181.980606 53.73 182.431396 53.259998 182.528 61.830002 183.092102 46.830002 183.130203 53.23 183.415695 59.91 183.441406 49.450001 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201.861404 51.349998 201.971603 113.330002 203.0961 105.910004 203.117706 32298.859375 203.790695 53.130001 203.863205 56.439999 204.007507 59.130001 204.284698 52.66 204.705994 54.509998 205.800293 56.84 206.857498 65.449997 207.017502 48.439999 207.418106 48.619999 209.607407 50.599998 209.689102 53.540001 210.808304 53.060001 211.087906 52.34 211.951294 54.970001 212.842499 67.389999 213.255295 52.880001 213.2659 79.800003 213.597397 63.84 215.188202 51.73 215.523605 124.879997 216.1828 53.110001 216.837708 55.619999 217.072601 59.759998 218.034897 49.040001 218.826294 52.099998 220.313797 52.790001 220.398697 57.549999 220.461502 49.84 220.672302 57.369999 221.095993 47.869999 222.659897 58.48 223.100906 53.130001 223.592102 69.18 224.084305 53.720001 224.571503 51.189999 225.818207 53.939999 225.910004 57.98 226.447098 47.799999 226.809906 52.389999 226.864395 57.5 226.908905 54.419998 227.349594 52.889999 227.412796 50.900002 227.613693 57.68 228.004196 53.25 228.233307 49.240002 228.617004 147.720001 228.873901 82.949997 228.994797 120.470001 229.380493 52.959999 229.814896 51.130001 229.981003 60.380001 230.158997 50.630001 230.899506 50.700001 231.375595 54.139999 232.664993 48.110001 233.801605 48.110001 234.695206 51.610001 235.100998 53.290001 236.028107 47.669998 238.251297 62.330002 239.194199 61.48 239.683701 54.900002 239.893402 66.940002 240.1586 52.959999 240.382095 54.240002 240.933304 54.470001 241.482697 58.349998 242.054504 69.360001 242.542404 44.939999 243.529999 51.959999 243.665604 53.02 243.934998 53.869999 244.118393 60.709999 244.215393 1750.849976 244.6371 50.029999 244.785095 58.790001 245.164703 2819029.75 245.189102 113.519997 245.283707 55.09 246.118698 1902.280029 246.168594 2431.75 247.138107 53.23 247.479401 61.880001 248.275299 56.73 248.697693 52.470001 249.160095 53.490002 249.279907 51.259998 249.985596 62.52 250.547607 55.060001 250.695404 55.709999 250.817795 60.5 250.956604 54.639999 250.968796 61.310001 251.705597 65.75 251.769501 53.540001 252.4496 103.330002 252.588104 57.439999 254.367706 50.650002 254.490601 52.73 254.6521 48.5 255.940308 53.369999 END IONS BEGIN IONS TITLE=CCMSLIB00013936135 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thermopsine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1 INCHIAUX=FQEQMASDZFXSJI-UPJWGTAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936135 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936135 SCANS=2354 44.0494 3270.969971 52.917599 7083.370117 52.919102 7769.600098 55.0541 6749.649902 58.064999 52912.878906 70.064903 26449.720703 96.080498 14072.389648 98.0961 1311586.0 110.059601 5095.089844 122.0597 4127.660156 124.1119 3921.620117 136.111694 5201.330078 146.059799 4283.549805 148.075394 6703.470215 148.111801 43889.328125 150.127396 19872.349609 160.075699 8848.740234 162.091202 8323.040039 174.091095 3793.320068 191.117493 5874.419922 203.117706 78196.25 227.154205 11451.570312 228.138 9208.230469 245.164703 1693648.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936136 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thermopsine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1 INCHIAUX=FQEQMASDZFXSJI-UPJWGTAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936136 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936136 SCANS=2355 41.038399 20467.410156 42.0336 93077.867188 44.049301 48826.671875 53.038399 13317.980469 55.054001 207061.84375 56.049301 18497.359375 58.064899 29470.119141 67.054001 26346.830078 68.049202 37918.019531 69.069603 16852.199219 70.064903 609393.875 79.053902 30461.0 80.049202 33157.070312 81.057098 6998.330078 81.069603 7117.580078 82.064903 26023.970703 83.072701 21329.839844 84.080498 21010.480469 91.054001 26605.240234 93.056999 12278.400391 93.069603 7411.430176 94.064903 39635.699219 95.048897 12205.370117 96.044098 26753.839844 96.080498 148891.875 98.096199 1954709.75 103.054001 9704.669922 104.049202 54664.089844 105.057098 6529.450195 105.069702 9727.240234 106.064903 29877.380859 108.080498 20883.929688 109.052002 10980.330078 110.059799 22859.970703 110.096199 11546.849609 115.054001 12995.820312 117.057098 21356.669922 118.064903 22544.269531 120.080597 29909.480469 122.059799 168598.15625 122.096199 33172.25 124.1119 15431.709961 130.064896 18898.189453 131.0728 11016.110352 132.044205 19184.410156 132.080597 18208.539062 133.052002 34969.109375 134.059799 25663.009766 134.096298 20098.339844 136.075607 8533.950195 136.111893 18523.820312 142.065002 8123.169922 144.080597 8387.919922 146.059906 53493.820312 147.067703 19420.769531 147.669205 9639.740234 147.677597 7643.609863 147.697403 11343.719727 147.705994 7094.399902 148.0755 57344.609375 148.112 34393.058594 150.127701 21568.589844 159.067703 8155.759766 160.075607 31362.660156 162.091293 9777.339844 163.086502 19527.75 186.091293 6559.890137 END IONS BEGIN IONS TITLE=CCMSLIB00013936137 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thermopsine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1 INCHIAUX=FQEQMASDZFXSJI-UPJWGTAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936137 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936137 SCANS=2356 41.038399 36714.179688 42.0336 229008.71875 44.049301 74604.179688 53.0383 35434.460938 55.054001 329735.78125 56.049198 30441.140625 58.0648 34060.910156 65.0383 16193.780273 67.054001 41393.339844 68.049202 93141.671875 69.069603 15057.740234 70.064903 1027906.6875 77.0383 24772.789062 79.053902 55020.738281 80.049202 68434.546875 81.056999 16509.130859 82.064903 49065.800781 83.072701 33832.339844 84.080498 17538.160156 91.054001 59040.699219 93.056999 31614.099609 94.064796 64157.519531 95.048897 47686.300781 96.044098 51174.558594 96.080498 152043.15625 98.096199 1527447.625 103.054001 24457.400391 104.049202 130825.84375 105.057098 27456.160156 106.064903 43516.691406 108.080498 23879.890625 109.052002 14368.959961 110.059799 18148.240234 115.054001 32421.009766 117.056999 56646.941406 118.064903 46258.070312 120.080498 36745.539062 122.059799 132506.484375 122.096199 21928.089844 130.064896 39690.210938 131.0728 17735.470703 132.044205 18977.210938 132.080597 23282.75 133.052002 44214.03125 134.059799 22894.029297 134.096298 17550.990234 146.059799 70603.773438 148.0755 28500.109375 148.111893 14825.200195 160.075607 21913.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013936138 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thermopsine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1 INCHIAUX=FQEQMASDZFXSJI-UPJWGTAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936138 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936138 SCANS=2357 44.049301 54836.179688 51.022598 19654.710938 53.0383 28021.359375 55.054001 205837.78125 56.049198 23699.470703 58.064899 52481.148438 65.0382 20857.589844 67.053902 26333.240234 68.049103 80355.1875 70.064796 632372.5 77.0382 38820.269531 79.053802 32702.179688 80.049103 52018.921875 82.064796 38481.851562 83.072601 22855.179688 84.080399 17822.179688 91.053902 44223.929688 93.0569 17835.859375 94.064697 37209.058594 95.048698 43782.929688 96.043999 42927.359375 96.080399 146549.25 98.0961 2502565.5 104.049103 71434.890625 106.064697 24182.029297 110.0597 26985.070312 115.053902 22164.359375 117.056999 43225.148438 118.064796 27870.490234 120.080399 21454.810547 122.0597 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TITLE=CCMSLIB00013936140 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thermopsine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1 INCHIAUX=FQEQMASDZFXSJI-UPJWGTAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936140 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936140 SCANS=2359 40.220901 548.059998 40.238899 545.72998 40.291599 526.450012 40.318199 557.950012 40.591301 632.109985 40.636299 597.809998 41.038502 31323.490234 42.031898 802.73999 42.033699 69839.546875 42.1106 566.5 42.394299 658.23999 42.746201 490.390015 43.042198 558.559998 43.0443 535.049988 43.056499 532.679993 43.875999 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INCHI=InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12+,14-,15+/m0/s1 INCHIAUX=HQSKZPOVBDNEGN-MYZSUADSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936141 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936141 SCANS=2360 52.917 4068.050049 52.917702 6054.910156 52.9184 9121.639648 52.919201 7206.419922 52.9198 2854.219971 52.920399 306.399994 91.054001 1763.72998 98.0961 4250.120117 112.067703 257.059998 112.075401 36073.039062 129.065704 4513.129883 134.096207 15765.339844 152.143097 797.26001 154.663101 415.440002 154.675705 260.269989 179.154495 1258.109985 245.165497 396.029999 246.219498 958.890015 247.180405 2217780.25 248.146103 555.849976 248.183502 1065.900024 END IONS BEGIN IONS TITLE=CCMSLIB00013936142 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Multiflorine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C=CC(=O)C[C@]13[H])C2 INCHI=InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12+,14-,15+/m0/s1 INCHIAUX=HQSKZPOVBDNEGN-MYZSUADSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936142 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936142 SCANS=2361 42.033699 15042.379883 44.0494 8077.450195 52.9175 9850.639648 52.919102 12575.570312 70.064796 52654.5 84.044098 9377.669922 84.080498 25764.980469 91.0541 13515.929688 96.080597 81365.421875 98.0961 180893.09375 99.099503 21973.710938 108.080704 16307.980469 110.059898 38313.789062 110.096298 9377.450195 112.075401 912308.4375 122.096298 8784.240234 134.096207 116328.789062 136.112 278702.6875 138.127594 24582.949219 148.075607 7075.279785 148.112 39726.328125 150.091293 8496.049805 150.127701 89834.453125 152.143295 22411.75 164.106903 8285.849609 176.106995 8004.319824 179.154205 221238.96875 229.1698 7129.950195 245.164795 80068.976562 247.180496 520896.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013936143 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Multiflorine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C=CC(=O)C[C@]13[H])C2 INCHI=InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12+,14-,15+/m0/s1 INCHIAUX=HQSKZPOVBDNEGN-MYZSUADSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936143 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936143 SCANS=2362 42.0336 55095.480469 44.0494 24689.699219 52.917599 7554.899902 52.918999 12307.339844 55.017601 8834.910156 55.0541 6343.72998 58.064899 8045.790039 67.054001 8721.30957 68.049301 12120.169922 70.064796 156671.734375 79.0541 9902.669922 80.049301 9235.580078 82.064903 13335.55957 84.044098 21288.919922 84.080498 61257.898438 91.054001 24443.169922 94.064903 16056.730469 96.044296 13920.980469 96.080597 325031.375 98.096199 192359.953125 99.099503 18063.710938 108.080704 71331.476562 110.059799 60334.488281 110.096298 26092.380859 112.075401 792209.3125 120.080704 7957.319824 122.059898 15261.650391 122.096298 31980.009766 124.112 6664.339844 134.059998 7180.609863 134.096207 87262.898438 136.112 388934.90625 138.127594 23582.960938 146.060104 7698.370117 148.075699 16172.860352 148.112 37601.839844 150.091202 9646.990234 150.127701 94028.929688 152.143295 15459.209961 162.091293 8668.759766 179.154205 120708.0625 245.164902 37142.289062 247.180496 81025.632812 END IONS BEGIN IONS TITLE=CCMSLIB00013936144 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Multiflorine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C=CC(=O)C[C@]13[H])C2 INCHI=InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12+,14-,15+/m0/s1 INCHIAUX=HQSKZPOVBDNEGN-MYZSUADSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936144 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936144 SCANS=2363 41.038399 11781.120117 42.0336 122377.796875 44.049301 29608.769531 52.9175 8630.150391 52.919102 10393.549805 55.017601 17817.320312 55.054001 15882.429688 56.049301 14633.870117 58.064899 8428.089844 67.054001 22924.609375 68.049301 47245.0 69.069702 7281.580078 70.064903 231448.59375 79.054001 28435.349609 80.049202 24632.320312 81.057098 20964.099609 81.069603 8702.290039 82.028503 15979.240234 82.064903 19616.160156 84.044098 27018.570312 84.080498 67101.28125 91.054001 39953.441406 93.057098 8792.44043 93.069702 8394.400391 94.064903 40880.511719 95.049004 7342.350098 96.044197 17769.349609 96.080597 426008.125 98.096199 159437.625 99.099602 11584.349609 105.069702 7201.180176 106.065002 10482.80957 108.080597 102491.523438 109.052101 5519.279785 110.059898 48278.828125 110.096199 29998.5 112.0755 430310.4375 118.065002 6267.029785 120.080597 18926.369141 122.059898 19729.949219 122.096298 40759.640625 124.112099 5531.5 133.052094 5003.299805 134.059998 8872.730469 134.096298 68674.117188 136.112 209340.5625 138.127701 15348.669922 146.060104 11161.94043 148.075699 15822.25 148.112 24945.730469 150.127808 56375.421875 160.075806 7400.759766 179.154404 23550.099609 245.165207 5308.549805 247.180603 5883.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013936145 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Multiflorine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C=CC(=O)C[C@]13[H])C2 INCHI=InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12+,14-,15+/m0/s1 INCHIAUX=HQSKZPOVBDNEGN-MYZSUADSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936145 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936145 SCANS=2364 41.038399 27125.640625 42.0336 188856.9375 44.049301 28182.859375 52.917999 13757.429688 52.919201 9087.700195 53.038399 6506.02002 55.017601 24652.529297 55.054001 27666.689453 56.049198 25044.820312 58.064899 5750.169922 65.038399 10693.480469 67.041397 6717.97998 67.054001 36173.519531 68.049202 86141.15625 69.069603 9671.05957 70.064796 233656.015625 77.0383 9967.620117 79.054001 43217.140625 80.049202 49402.671875 81.057098 40748.660156 81.069603 11288.219727 82.028397 19840.240234 82.064796 24441.599609 83.072701 5118.319824 84.044098 19764.009766 84.080498 55254.398438 91.054001 52870.671875 93.056999 22231.410156 93.069603 7885.220215 94.064903 60351.621094 95.048897 22074.660156 96.044197 19025.210938 96.080498 300574.96875 98.096199 112005.25 99.099503 6321.580078 104.049301 8432.910156 105.069702 8374.950195 106.064903 18932.609375 107.072701 6870.629883 108.080597 89983.242188 109.052101 5153.120117 110.059799 29651.339844 110.096199 23301.230469 112.075401 178025.90625 117.057098 8031.910156 118.064903 14176.259766 120.080597 25852.279297 122.059898 15280.740234 122.096298 33309.621094 132.080597 6473.569824 133.052094 5538.910156 134.059906 7561.560059 134.096207 49725.730469 136.112 78473.96875 138.127594 8432.240234 146.059998 11624.55957 148.075607 9755.490234 148.112 11518.160156 150.127594 23021.880859 160.075699 5481.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013936146 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Multiflorine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C=CC(=O)C[C@]13[H])C2 INCHI=InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12+,14-,15+/m0/s1 INCHIAUX=HQSKZPOVBDNEGN-MYZSUADSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936146 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936146 SCANS=2365 44.0494 18658.990234 53.038502 6683.220215 55.017601 13314.400391 55.0541 14940.099609 56.049301 15015.889648 58.064999 5569.25 65.038399 12893.30957 67.041496 5757.47998 67.0541 18985.519531 68.0494 41660.21875 70.064903 144649.875 77.038399 14785.549805 79.0541 23908.779297 80.049301 46104.640625 81.057198 19680.640625 81.069702 6047.180176 82.028503 10024.469727 82.065002 16787.580078 84.044098 14600.889648 84.080498 44586.261719 91.0541 37200.03125 93.057098 15938.019531 94.065002 32309.019531 95.049004 18165.980469 96.044296 15239.330078 96.080704 215609.65625 98.096199 130265.0625 99.099602 11216.980469 106.065002 11752.129883 108.080704 55465.949219 110.059898 38069.859375 110.096298 17216.169922 112.0755 490825.59375 117.057198 6149.0 118.065102 8791.240234 120.080704 14188.530273 122.059998 10711.969727 122.096298 23397.509766 134.096298 74784.976562 136.112 217294.84375 138.127701 16984.839844 146.060104 8614.209961 147.669403 16067.5 147.677795 17546.029297 147.697601 22386.640625 147.706802 14147.709961 148.075699 10842.259766 148.112106 26218.820312 150.127701 60958.738281 152.143295 10261.660156 179.154205 104291.453125 245.164795 46957.070312 247.180496 191101.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013936147 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Multiflorine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C=CC(=O)C[C@]13[H])C2 INCHI=InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12+,14-,15+/m0/s1 INCHIAUX=HQSKZPOVBDNEGN-MYZSUADSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936147 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936147 SCANS=2366 40.121101 777.539978 40.2831 728.549988 40.752602 734.059998 41.7868 719.460022 42.436298 907.820007 42.856701 652.75 43.218399 978.369995 43.891201 693.280029 43.908501 714.650024 44.035198 772.169983 45.653 862.039978 47.842098 782.25 49.102798 746.059998 52.089699 681.02002 52.408401 720.98999 52.916801 2237.540039 52.917198 7422.040039 52.917599 1430.339966 52.918301 2518.030029 52.9193 4302.390137 52.9198 5780.399902 52.968201 819.869995 56.571201 739.780029 58.321201 881.780029 60.3545 758.369995 61.573399 718.650024 65.452003 720.73999 67.208504 688.48999 70.6959 807.530029 71.408302 702.200012 74.824203 858.98999 74.969299 685.859985 75.808998 751.380005 77.125702 830.73999 77.348801 879.450012 78.033699 810.26001 78.361198 809.940002 80.204803 783.330017 81.033302 7367.689941 83.102501 793.700012 84.043602 849.150024 84.080803 4813.600098 85.0895 875.590027 85.123497 717.039978 87.882202 743.320007 88.033897 673.859985 88.290604 709.900024 91.054298 4415.970215 92.7938 708.130005 96.080704 24890.089844 97.419296 738.950012 97.422302 764.679993 98.096397 17712.890625 99.104401 791.659973 99.362297 769.429993 100.445099 689.109985 101.169296 835.75 101.178902 781.950012 104.032204 727.169983 105.911598 889.02002 108.080498 918.909973 108.314697 760.73999 110.060097 11272.679688 110.096001 1968.380005 112.0756 20524.429688 112.112297 1023.640015 115.279297 814.190002 116.045898 748.559998 116.227501 694.099976 119.261497 758.119995 119.852501 798.549988 120.453796 755.150024 121.737503 734.849976 122.096497 875.440002 122.157997 731.090027 123.580002 717.369995 123.5979 852.030029 123.9832 805.969971 125.377098 761.72998 136.112 173480.8125 138.127594 38813.101562 142.400406 775.179993 144.425705 795.960022 148.076096 1394.47998 148.112106 65045.109375 148.123795 981.049988 149.119598 929.940002 150.091293 6952.22998 150.127701 157217.828125 151.136398 753.830017 152.143204 11908.480469 154.661407 1034.689941 154.781296 919.200012 154.880096 925.619995 155.285202 803.609985 156.659103 793.23999 156.899796 747.890015 160.076401 786.780029 162.0923 883.27002 164.107193 4749.410156 166.332397 882.940002 170.783493 763.47998 172.534805 806.409973 176.106995 15970.230469 177.655502 891.419983 179.137894 1405.160034 179.154099 433409.09375 183.725998 867.380005 186.595001 773.219971 187.550507 895.640015 188.475296 781.969971 189.994797 990.76001 199.383896 860.890015 212.624695 814.0 213.421997 859.099976 218.153397 2995.290039 221.608307 1052.209961 228.648605 775.289978 229.169693 23708.970703 230.154205 1280.650024 230.480301 1008.340027 231.475693 955.289978 235.310501 857.960022 236.579193 834.179993 243.501907 937.799988 245.135895 1169.77002 245.164795 205769.90625 246.215302 2351.929932 247.180405 5498632.0 248.149994 2377.889893 248.183395 3775.300049 256.845001 858.150024 END IONS BEGIN IONS TITLE=CCMSLIB00013936148 PEPMASS=233.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN[C@]([H])(CC=C)[C@@]([H])(C1)[C@@]1([H])CC(=O)C=CN1C2 INCHI=InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1 INCHIAUX=QJVOZXGJOGJKPT-FMKGYKFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936148 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936148 SCANS=2367 52.918598 8111.359863 84.080399 21362.039062 110.059799 10244.450195 112.075302 2430859.25 114.090897 15268.480469 120.080399 192209.4375 134.0961 19635.759766 136.111801 16612.539062 138.127396 312729.6875 150.091095 100052.492188 215.154099 35561.128906 233.164902 3431375.25 234.168198 10297.900391 END IONS BEGIN IONS TITLE=CCMSLIB00013936149 PEPMASS=233.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN[C@]([H])(CC=C)[C@@]([H])(C1)[C@@]1([H])CC(=O)C=CN1C2 INCHI=InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1 INCHIAUX=QJVOZXGJOGJKPT-FMKGYKFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936149 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936149 SCANS=2368 42.033699 59064.621094 55.0177 10595.280273 55.054001 9355.019531 56.049198 11485.209961 67.053902 10736.05957 70.064796 21700.070312 82.064796 45903.199219 83.048798 36750.0 84.043999 17744.810547 84.080399 118540.9375 94.064697 15462.830078 96.044098 10787.370117 96.080299 15301.620117 110.0597 39887.398438 110.096199 7160.069824 111.781799 8894.929688 112.075401 6101813.5 112.370201 7850.660156 113.078796 8153.439941 114.091003 16670.580078 120.080498 207832.21875 122.096001 15057.379883 132.080704 7124.77002 134.096207 34634.011719 136.0755 9508.669922 136.111801 36795.5 138.127502 499117.125 150.091095 190358.5625 163.122894 8889.700195 215.154205 12503.519531 233.164902 599003.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013936150 PEPMASS=233.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN[C@]([H])(CC=C)[C@@]([H])(C1)[C@@]1([H])CC(=O)C=CN1C2 INCHI=InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1 INCHIAUX=QJVOZXGJOGJKPT-FMKGYKFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936150 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936150 SCANS=2369 41.025902 10349.299805 42.033699 647674.4375 42.035801 15776.269531 42.036701 9328.089844 52.9175 8753.769531 55.0177 124541.273438 55.0541 67413.71875 56.049301 35570.210938 67.0541 50876.019531 68.0494 12726.589844 70.065002 201066.34375 79.0541 23071.169922 80.0494 43381.261719 81.069702 13996.400391 82.028603 19599.679688 82.065002 281606.84375 83.049004 146896.25 84.044296 210127.375 84.080597 77436.289062 91.0541 16157.120117 93.057198 28939.779297 94.065002 83050.710938 95.072899 13603.929688 96.044296 16735.630859 96.080704 26027.910156 106.065102 10995.389648 108.080704 35254.0 110.059998 70580.171875 111.067902 13266.650391 112.075699 3919640.0 120.080803 93935.726562 122.096497 12182.900391 132.080902 16000.799805 134.096405 12206.049805 136.075699 12387.280273 136.112198 19259.109375 138.127808 33576.171875 148.075806 16301.80957 150.091507 47425.371094 END IONS BEGIN IONS TITLE=CCMSLIB00013936151 PEPMASS=233.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN[C@]([H])(CC=C)[C@@]([H])(C1)[C@@]1([H])CC(=O)C=CN1C2 INCHI=InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1 INCHIAUX=QJVOZXGJOGJKPT-FMKGYKFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936151 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936151 SCANS=2370 42.0336 944337.3125 55.017601 188313.125 55.054001 75285.171875 67.054001 45968.148438 70.064903 230666.375 80.049202 69751.296875 82.064903 236398.453125 83.048897 94630.6875 84.044098 219763.09375 93.057098 39804.628906 94.064903 107248.492188 110.059799 61655.738281 112.0755 1666525.0 120.080597 60107.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013936152 PEPMASS=233.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN[C@]([H])(CC=C)[C@@]([H])(C1)[C@@]1([H])CC(=O)C=CN1C2 INCHI=InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1 INCHIAUX=QJVOZXGJOGJKPT-FMKGYKFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936152 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936152 SCANS=2371 40.353199 1137.040039 41.026001 2487.209961 41.038502 1251.52002 41.6777 977.840027 41.902699 1127.310059 42.033699 425412.3125 42.035801 13562.580078 42.610001 1136.609985 43.0177 3850.129883 43.4016 1164.560059 43.650902 998.77002 44.049198 3175.25 44.318501 1244.449951 45.919899 1002.179993 49.973099 1161.97998 50.868198 1146.73999 51.813801 1022.429993 51.856602 1142.430054 52.303501 1180.780029 52.536598 1120.27002 52.864498 978.27002 52.917198 3695.0 52.918201 4933.700195 52.9188 10359.530273 52.919601 4419.430176 53.0382 1148.920044 53.164902 1141.800049 54.822399 1165.619995 55.0177 78436.851562 55.054001 59920.601562 55.407501 1184.780029 56.049301 48380.511719 58.065102 2672.439941 58.979198 1087.819946 63.463799 1223.680054 63.472401 1073.939941 64.239304 1056.02002 64.274803 1090.670044 65.402496 1162.76001 65.422096 1103.109985 67.054001 55010.921875 67.549301 1183.359985 68.049301 9939.959961 69.069603 10380.950195 70.061302 3395.850098 70.064903 162271.734375 71.554001 1323.219971 71.870796 1204.780029 72.599197 1021.200012 77.762703 1303.050049 78.126198 1089.849976 79.020302 1213.589966 79.054001 17144.070312 80.049202 25715.220703 81.069801 12896.110352 82.028503 1603.880005 82.060097 3590.169922 82.064903 279482.6875 82.541496 1231.199951 83.048897 187555.078125 84.039398 3080.26001 84.044098 147011.8125 84.080498 233542.59375 85.064697 8284.740234 87.6045 1157.469971 90.548897 1069.069946 91.054001 10739.259766 91.697701 1227.869995 91.873199 1144.98999 93.056999 38810.429688 93.069603 15525.150391 94.064796 77187.382812 95.072502 5664.299805 95.0858 2514.939941 96.044098 22372.900391 96.080498 43776.808594 98.096298 7361.470215 100.075302 2522.889893 100.282097 1197.030029 105.069801 7050.459961 106.064903 11344.099609 107.085297 1335.160034 108.080597 38135.519531 109.100998 8554.410156 110.059799 97531.359375 110.096298 15383.889648 110.5112 1322.790039 111.067802 4427.72998 111.7799 7610.790039 111.784203 1350.849976 112.075401 10199691.0 112.366501 1407.040039 112.371201 2731.800049 112.373802 6456.120117 112.6548 1164.089966 113.078796 15854.219727 114.091103 13760.339844 117.524696 1145.469971 120.071701 4282.839844 120.080597 223605.5625 120.211304 1201.670044 121.065002 1226.02002 121.075401 1645.689941 122.059998 1442.810059 122.096199 30300.630859 127.946701 1145.75 132.080597 19056.869141 132.213303 1370.949951 134.096207 61392.839844 136.075607 32451.240234 136.111893 61861.089844 138.127594 318775.96875 144.664505 1281.23999 148.0755 19262.630859 150.091202 202509.875 162.091797 1224.579956 163.122604 2877.25 164.106598 4680.77002 167.086807 1274.079956 180.039993 1152.26001 190.122498 1527.050049 191.117599 5012.990234 196.507202 1262.640015 197.062698 1220.810059 218.742096 1093.930054 230.953796 1346.140015 233.164993 81419.046875 234.024307 1534.98999 END IONS BEGIN IONS TITLE=CCMSLIB00013936153 PEPMASS=233.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Albine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN[C@]([H])(CC=C)[C@@]([H])(C1)[C@@]1([H])CC(=O)C=CN1C2 INCHI=InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1 INCHIAUX=QJVOZXGJOGJKPT-FMKGYKFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936153 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936153 SCANS=2372 40.018101 4095.820068 41.025902 43221.609375 41.038399 25758.050781 42.033699 1735373.875 42.035801 56506.339844 42.0368 28005.960938 43.0177 10626.75 43.222099 1173.400024 44.0494 7817.649902 47.1595 1017.51001 49.522999 1091.160034 50.659901 1176.650024 51.0229 5747.100098 51.803398 1169.829956 52.917801 16699.220703 52.919498 8190.75 53.001999 6056.180176 53.038399 46492.710938 54.0336 13552.419922 55.0177 319791.0 55.0415 1126.5 55.054001 111273.367188 56.049301 52645.480469 56.7272 1049.050049 57.873402 1175.469971 58.064899 7326.089844 58.2869 934.590027 58.805698 1271.329956 60.052101 1057.469971 61.7187 1165.48999 61.911201 1147.97998 63.408199 1138.369995 64.352898 1299.410034 65.038399 47445.511719 66.045898 1214.119995 67.041496 55888.328125 67.051003 1149.359985 67.054001 71434.78125 68.049301 34455.949219 69.057198 2749.72998 69.731499 1092.0 70.028397 1442.390015 70.064903 310112.59375 70.754501 1156.219971 71.741898 1073.599976 72.648697 1244.77002 77.038399 27775.220703 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122.060303 5126.459961 122.096603 3123.5 124.834297 999.659973 127.1455 1230.109985 130.026398 1039.829956 130.065399 10091.009766 132.080795 14228.459961 133.051498 1419.949951 134.059799 6540.169922 136.075699 2834.870117 137.054092 1147.599976 138.783096 1080.430054 141.964096 1162.77002 144.705505 1174.869995 145.281006 1255.75 148.075897 8677.019531 150.091599 1588.27002 169.235901 1146.550049 177.803894 1090.369995 188.909897 1200.01001 189.303604 1159.5 193.376205 1179.859985 194.324295 1130.869995 195.396698 1239.719971 197.934494 1246.959961 198.963699 1165.969971 219.076004 1127.869995 224.791306 1318.589966 END IONS BEGIN IONS TITLE=CCMSLIB00013936154 PEPMASS=233.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Albine_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN[C@]([H])(CC=C)[C@@]([H])(C1)[C@@]1([H])CC(=O)C=CN1C2 INCHI=InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1 INCHIAUX=QJVOZXGJOGJKPT-FMKGYKFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936154 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936154 SCANS=2373 43.0177 5717.600098 44.049301 9456.410156 44.7481 1284.390015 46.444302 1181.329956 48.082199 1333.189941 49.6012 1415.900024 49.716301 1299.27002 50.079601 1313.319946 50.6759 1168.390015 51.022701 24308.25 51.382702 1272.51001 52.206902 1271.26001 52.489201 1299.969971 52.5564 1269.300049 52.917 1967.130005 52.917999 17809.009766 52.919601 2811.540039 53.001999 9496.530273 53.0383 41078.851562 53.528599 1186.72998 54.0336 17617.099609 55.017601 211945.6875 55.054001 84806.59375 56.049198 53280.929688 57.753601 1306.910034 57.875702 1097.97998 58.064999 5744.72998 60.3036 1445.589966 60.495399 1423.540039 61.926701 1281.339966 63.391602 1368.579956 65.0383 50000.21875 67.041397 39816.859375 67.053902 71527.421875 68.049202 30301.019531 69.069702 1660.189941 70.061401 2176.600098 70.064796 252814.140625 71.351402 1513.680054 72.211998 1280.619995 72.7034 1326.089966 72.899002 1305.51001 75.2621 1283.839966 75.407997 1312.23999 77.0383 28104.009766 78.0336 8651.980469 79.041397 5386.740234 79.053902 40963.648438 80.044998 3201.290039 80.049202 123602.84375 81.057098 11541.549805 81.069603 14345.459961 82.028397 38213.128906 82.059898 2233.02002 82.064796 274033.5625 82.070297 1952.089966 83.044197 1565.280029 83.048798 140109.984375 84.044098 221748.578125 84.075699 1734.109985 84.080498 84834.03125 85.064697 2738.050049 90.713303 1433.040039 91.053902 34584.320312 92.049301 9472.150391 93.056999 61764.128906 93.069801 8619.099609 93.358498 1354.689941 94.064796 136155.6875 94.777199 1273.25 95.048798 44057.5 95.072701 16055.410156 95.085403 1458.079956 95.736702 1346.160034 96.044098 42690.910156 96.080498 24921.050781 96.260498 1726.640015 96.885803 1301.209961 97.8937 1300.380005 98.629204 1200.680054 102.054298 1329.300049 102.118202 1581.77002 104.025703 1458.660034 104.049202 1652.319946 105.044502 1468.26001 105.069801 4106.180176 106.064796 22264.849609 106.972603 1392.22998 107.244003 1326.569946 108.080498 34956.53125 109.051903 9938.150391 110.053299 1783.660034 110.059799 80046.023438 110.096298 6095.240234 111.067703 11025.790039 111.782402 3922.51001 112.075401 4124768.5 112.369698 2255.840088 112.663597 1442.109985 113.079002 1835.030029 114.0914 1483.040039 114.099899 1329.560059 116.477699 1284.73999 117.057098 17046.369141 118.064903 10213.849609 119.450798 1321.670044 120.080498 109584.5625 122.059898 1814.48999 122.096001 15249.549805 129.372803 1349.589966 130.065002 7326.819824 131.0728 1203.829956 132.080505 18778.400391 133.0513 2221.399902 134.059296 1962.859985 134.0961 19430.539062 136.075607 9327.650391 136.111694 20256.599609 138.127502 65155.449219 147.424194 1481.439941 148.075394 14704.919922 150.091095 66820.789062 155.599106 1251.5 158.641693 1481.380005 162.483597 1573.939941 171.388901 1258.099976 180.2547 1415.449951 182.720703 1312.300049 208.645401 1532.790039 214.200806 1577.780029 216.610992 1335.939941 233.164505 11935.330078 234.086395 1384.339966 238.976807 1220.449951 END IONS BEGIN IONS TITLE=CCMSLIB00013936155 PEPMASS=205.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylcytisine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN(C)C[C@@]([H])(C1)C1=CC=CC(=O)N1C2 INCHI=InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1 INCHIAUX=CULUKMPMGVXCEI-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936155 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936155 SCANS=2374 52.917099 2935.669922 52.917702 5718.52002 52.9184 3981.659912 52.9189 533.919983 52.919498 4636.299805 52.9202 582.929993 58.062199 475.200012 58.064899 48846.101562 108.080498 1509.180054 146.059998 1256.420044 147.692398 594.320007 147.701797 459.450012 147.706406 530.929993 204.406296 674.599976 205.133408 1608676.125 205.155106 930.299988 205.863693 539.119995 206.1362 1517.290039 END IONS BEGIN IONS TITLE=CCMSLIB00013936156 PEPMASS=205.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylcytisine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN(C)C[C@@]([H])(C1)C1=CC=CC(=O)N1C2 INCHI=InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1 INCHIAUX=CULUKMPMGVXCEI-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936156 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936156 SCANS=2375 42.033699 1960.410034 52.917301 1213.900024 52.9179 1106.5 52.9184 439.410004 52.919102 948.51001 52.919701 390.089996 58.062199 846.609985 58.0648 698476.375 58.068298 6156.120117 58.069901 1408.47998 108.080399 24617.5 110.0961 8912.280273 146.059799 14658.599609 147.669998 1530.75 147.676804 567.390015 147.692795 383.730011 147.696396 2455.080078 147.704605 1455.689941 160.074905 633.570007 162.091293 2075.51001 205.112305 377.929993 205.133408 895164.625 205.154495 789.900024 208.440094 387.059998 END IONS BEGIN IONS TITLE=CCMSLIB00013936157 PEPMASS=205.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylcytisine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN(C)C[C@@]([H])(C1)C1=CC=CC(=O)N1C2 INCHI=InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1 INCHIAUX=CULUKMPMGVXCEI-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936157 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936157 SCANS=2376 42.0336 10915.639648 43.0415 2390.459961 52.917801 8446.339844 52.918701 6798.640137 52.919701 3497.149902 56.049301 1438.660034 58.0648 1398288.75 58.068298 5814.660156 58.07 6274.970215 84.080101 997.25 108.080498 30139.589844 110.059799 1171.920044 110.096199 10389.620117 122.059799 1962.300049 133.051895 3890.280029 134.059799 1003.679993 146.059799 19215.890625 147.670197 3145.429932 147.678299 1243.859985 147.696198 2484.060059 147.705994 2174.75 160.075607 3273.469971 162.091202 9067.179688 205.133499 170057.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013936158 PEPMASS=205.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylcytisine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN(C)C[C@@]([H])(C1)C1=CC=CC(=O)N1C2 INCHI=InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1 INCHIAUX=CULUKMPMGVXCEI-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936158 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936158 SCANS=2377 42.0336 31015.560547 43.041401 7105.5 52.916698 1892.839966 52.917801 5276.200195 52.918701 10804.700195 52.919498 4058.340088 56.049198 5343.540039 58.0648 1561387.875 58.07 5838.370117 96.080399 1444.920044 105.057098 1533.199951 108.080399 16322.959961 110.096199 3481.48999 122.0597 3793.350098 133.052002 11003.040039 134.059906 1898.650024 146.059799 15614.469727 147.067398 3414.199951 160.0755 1868.699951 162.091095 4881.080078 205.133301 11615.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013936159 PEPMASS=205.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylcytisine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN(C)C[C@@]([H])(C1)C1=CC=CC(=O)N1C2 INCHI=InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1 INCHIAUX=CULUKMPMGVXCEI-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936159 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936159 SCANS=2378 42.0336 56852.648438 43.0415 13692.709961 44.049301 934.830017 52.9174 7263.149902 52.918301 8028.879883 52.919399 7240.459961 56.049198 9560.870117 58.064899 1369386.5 58.070099 4760.120117 79.053902 2492.699951 80.049301 4606.109863 91.054001 4160.410156 94.064796 2453.070068 95.049202 1230.280029 104.049103 7149.589844 105.057098 5454.600098 106.064796 2009.76001 107.0728 1575.859985 108.080498 4424.689941 115.053902 3284.179932 117.056999 4049.5 118.064903 2740.340088 119.072502 926.97998 122.059799 2321.399902 133.051895 9020.75 146.059799 14554.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013936160 PEPMASS=205.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylcytisine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN(C)C[C@@]([H])(C1)C1=CC=CC(=O)N1C2 INCHI=InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1 INCHIAUX=CULUKMPMGVXCEI-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936160 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936160 SCANS=2379 42.033699 94452.90625 43.0415 22793.470703 44.049301 2083.560059 52.917301 7463.689941 52.9184 9331.219727 52.919498 6717.649902 53.038502 2617.26001 56.049301 15641.200195 58.064899 1074148.0 77.0383 2611.310059 79.054001 2650.22998 80.049301 6941.290039 91.054001 8820.759766 93.057098 1718.810059 94.064697 2008.550049 95.048798 6299.0 96.044098 3448.379883 104.049202 12251.900391 105.057198 7105.72998 115.0541 4852.439941 117.057098 9148.509766 118.064903 6222.640137 133.052094 3317.27002 146.059998 9419.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013936161 PEPMASS=205.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methylcytisine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN(C)C[C@@]([H])(C1)C1=CC=CC(=O)N1C2 INCHI=InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1 INCHIAUX=CULUKMPMGVXCEI-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936161 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936161 SCANS=2380 42.0336 111140.617188 43.041401 17247.980469 44.049301 2762.360107 51.022701 4561.529785 52.917702 8874.860352 52.918999 11426.55957 53.038399 3245.850098 56.049301 11670.929688 58.064899 1012444.375 65.038399 2574.959961 77.0383 3208.949951 80.049202 3105.320068 89.038498 1414.380005 91.053902 6681.779785 95.048897 3508.679932 104.049202 8527.700195 105.057098 2786.73999 108.080597 6721.089844 110.0961 1416.410034 115.0541 2316.23999 117.057098 6434.620117 118.064903 2636.169922 133.052002 4281.120117 146.059799 9052.110352 162.0914 1542.800049 205.133301 14009.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013936162 PEPMASS=191.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cytisine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 INCHI=InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 INCHIAUX=ANJTVLIZGCUXLD-DTWKUNHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936162 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936162 SCANS=2381 44.049301 3284.77002 52.916901 1695.109985 52.917702 6899.600098 52.918499 5563.700195 52.919201 2511.689941 52.919899 2463.879883 147.669495 469.630005 147.678894 310.320007 147.692902 449.540009 147.704605 991.049988 148.0755 47968.289062 191.117798 1206940.875 191.136505 500.23999 END IONS BEGIN IONS TITLE=CCMSLIB00013936163 PEPMASS=191.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cytisine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 INCHI=InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 INCHIAUX=ANJTVLIZGCUXLD-DTWKUNHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936163 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936163 SCANS=2382 44.049198 108709.476562 44.0495 1295.26001 44.051498 2377.75 52.916901 658.450012 52.917702 2397.52002 52.9184 2562.100098 52.9193 2393.75 52.9198 455.859985 52.920601 253.710007 70.064796 1824.790039 82.064697 1682.329956 110.059601 285.029999 134.059799 412.48999 146.059692 924.119995 147.659698 342.880005 147.669998 2180.379883 147.675293 387.230011 147.679794 1325.420044 147.694397 1431.189941 147.700394 1328.170044 147.705704 569.099976 147.710098 505.910004 147.716003 359.26001 148.075394 414560.96875 148.087402 408.089996 157.467407 256.089996 160.075195 492.839996 162.091095 4422.720215 174.091003 688.590027 191.117798 631277.375 191.135696 822.030029 END IONS BEGIN IONS TITLE=CCMSLIB00013936164 PEPMASS=191.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cytisine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 INCHI=InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 INCHIAUX=ANJTVLIZGCUXLD-DTWKUNHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936164 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936164 SCANS=2383 42.0336 13045.080078 44.049301 176567.140625 51.022701 21651.960938 52.917599 5451.22998 52.918999 7233.890137 53.0383 13803.669922 63.022701 4734.22998 65.0383 10721.900391 67.041397 5582.709961 77.0382 18555.210938 78.033501 4823.089844 79.053902 12023.830078 80.049103 23957.029297 82.064796 11444.900391 89.0382 7208.629883 91.053902 23914.339844 95.048798 29165.859375 96.043999 10361.419922 103.053902 15556.469727 104.049103 27613.759766 105.056999 14833.25 106.064796 14141.139648 115.053902 11475.780273 117.056999 11683.75 118.064903 13619.700195 120.080399 15208.089844 130.064896 6077.560059 133.052002 26509.470703 134.059799 18244.490234 146.059799 17843.320312 147.067596 5712.319824 147.668594 5117.589844 147.697601 6095.509766 148.0755 136676.28125 162.091293 7736.27002 191.117706 8600.05957 END IONS BEGIN IONS TITLE=CCMSLIB00013936165 PEPMASS=191.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cytisine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 INCHI=InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 INCHIAUX=ANJTVLIZGCUXLD-DTWKUNHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936165 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936165 SCANS=2384 44.049301 259453.484375 44.051498 5721.939941 52.9179 9133.320312 70.064903 6131.919922 82.064796 15675.889648 120.080498 14532.299805 133.051895 15824.230469 134.059799 14631.669922 146.059906 9101.110352 147.067703 6676.930176 148.0755 526500.8125 162.091202 21878.660156 191.117798 130978.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013936166 PEPMASS=191.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cytisine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 INCHI=InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 INCHIAUX=ANJTVLIZGCUXLD-DTWKUNHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936166 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936166 SCANS=2385 42.0336 10020.280273 44.049301 292799.0 44.051498 5714.02002 52.917599 11346.44043 52.919201 9264.459961 70.064796 6998.069824 79.053902 8517.339844 80.049202 20262.730469 82.064796 26799.330078 91.053902 10522.929688 93.069702 6609.810059 95.048897 3385.300049 96.044098 5747.140137 103.053902 19239.779297 104.049301 9213.379883 105.057098 8932.519531 105.069702 4327.029785 106.064796 17880.699219 109.051903 4910.359863 110.059799 4352.620117 115.054001 7115.819824 117.056999 4416.850098 117.069702 9993.910156 118.065102 8198.740234 120.080498 35142.46875 122.059799 7494.709961 126.054703 5367.859863 130.064896 12167.879883 133.052002 62405.558594 134.059799 40021.839844 134.096298 4900.669922 144.080307 3830.560059 146.059799 25805.589844 147.067703 18678.099609 148.0755 300247.34375 162.091202 19288.509766 191.117905 10837.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013936167 PEPMASS=191.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cytisine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 INCHI=InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 INCHIAUX=ANJTVLIZGCUXLD-DTWKUNHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936167 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936167 SCANS=2386 42.033699 16706.230469 44.049301 233547.09375 52.917702 8942.80957 52.9189 12083.669922 53.038399 10405.570312 77.038399 9535.360352 79.054001 23101.320312 80.049202 39719.609375 82.064903 18443.589844 91.054001 27835.490234 93.069702 7750.740234 95.048897 19406.380859 96.044098 15293.160156 103.054001 39941.351562 104.049301 27362.689453 105.057098 32683.0 106.064903 30266.720703 109.052002 9298.209961 115.054001 19846.900391 117.057098 12727.740234 117.069702 8500.19043 118.065002 19672.429688 120.080597 30884.199219 122.059898 8038.120117 130.065094 15481.44043 133.052094 63183.511719 134.059906 38310.820312 146.059906 38891.980469 147.067795 11974.610352 148.075607 91393.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013936168 PEPMASS=191.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cytisine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 INCHI=InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 INCHIAUX=ANJTVLIZGCUXLD-DTWKUNHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936168 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936168 SCANS=2387 42.0336 17878.380859 44.049301 176151.5625 52.917801 13346.709961 52.919399 7435.680176 53.0383 21849.310547 65.0383 11853.700195 67.041298 8781.280273 77.0383 23481.560547 79.053902 27178.919922 80.049202 47196.921875 82.064796 9831.900391 91.053902 41735.839844 93.057098 9282.700195 95.048798 46374.371094 96.044098 19879.839844 103.053902 37305.570312 104.049202 46920.289062 105.056999 40796.648438 106.064796 25760.0 109.051903 8057.299805 115.053902 22528.490234 117.056999 19257.779297 118.064796 28686.570312 120.080498 12031.839844 130.064896 12267.860352 133.052002 33689.890625 134.059799 23248.859375 146.059799 33505.53125 148.075394 20114.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013936169 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupanine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(CN3CCCC[C@@]13[H])C2 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-XDQVBPFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936169 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936169 SCANS=2388 52.917 2958.629883 52.9174 4386.939941 52.917999 5785.569824 52.9188 9471.070312 52.919601 5699.689941 52.920101 808.619995 114.091103 2065.659912 136.111893 4956.649902 154.662094 578.26001 248.223907 1862.119995 249.196106 3923901.75 250.173492 2047.530029 250.198898 3053.929932 END IONS BEGIN IONS TITLE=CCMSLIB00013936170 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupanine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(CN3CCCC[C@@]13[H])C2 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-XDQVBPFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936170 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936170 SCANS=2389 44.049301 1592.920044 52.9161 469.23999 52.916599 501.059998 52.917198 2592.570068 52.9179 4452.009766 52.918598 3321.040039 52.919399 3791.060059 52.920399 1000.669983 70.064903 2494.090088 84.080399 13457.929688 85.0644 1267.109985 96.080399 13470.509766 98.059898 381.140015 98.089996 278.079987 98.096001 34751.25 110.095802 368.5 112.0755 2275.149902 114.082199 343.690002 114.091003 77999.539062 128.106903 459.829987 134.096207 9848.320312 136.111801 141734.5625 138.127502 1358.780029 148.111801 715.669983 150.127502 7300.919922 152.143097 3331.469971 154.677399 359.420013 166.122406 8598.509766 206.153702 2076.050049 231.185699 19428.839844 247.180603 11175.530273 248.221298 2006.109985 249.196106 2710965.75 250.175201 1500.319946 250.199707 1376.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013936171 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupanine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(CN3CCCC[C@@]13[H])C2 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-XDQVBPFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936171 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936171 SCANS=2390 44.049301 28830.089844 52.917801 14743.139648 52.9193 9508.69043 56.0494 3863.98999 67.0541 6862.430176 70.064903 54275.300781 79.0541 4416.140137 80.049202 4162.25 81.069801 3873.540039 82.065002 7880.970215 84.080597 144570.359375 85.064598 30280.679688 91.0541 3098.090088 93.069801 9123.330078 96.080597 82495.71875 98.059898 18234.039062 98.096199 242830.765625 107.085503 5032.279785 110.096298 18275.669922 112.0756 46381.648438 114.091202 334106.6875 120.080704 3060.080078 122.096397 10053.44043 124.112 6547.52002 128.106903 14863.330078 134.096298 50995.03125 136.112 545891.5625 138.127594 21477.349609 148.0755 5477.379883 148.112 27382.689453 150.091293 6431.720215 150.127701 75457.460938 152.106796 3606.76001 152.143295 62415.589844 166.122604 64329.371094 168.138199 5320.700195 170.154007 7419.180176 176.106995 10028.129883 178.122696 7421.879883 180.138199 11803.660156 190.122696 5111.419922 204.138199 4454.330078 206.1539 30927.880859 218.153793 5002.22998 220.169693 3241.75 231.185699 33005.070312 247.180405 40457.5 249.196106 1696662.875 END IONS BEGIN IONS TITLE=CCMSLIB00013936172 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupanine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(CN3CCCC[C@@]13[H])C2 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-XDQVBPFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936172 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936172 SCANS=2391 44.0494 88595.90625 55.0541 22561.640625 56.0494 26041.869141 67.0541 50094.089844 70.065002 202620.734375 79.0541 31441.150391 80.0494 21529.859375 81.069801 23845.859375 82.065002 36392.660156 84.080597 317241.34375 85.064697 94998.851562 91.054199 23553.320312 93.069801 41811.488281 94.065002 17046.130859 96.080704 160504.203125 98.059998 46237.871094 98.096298 457321.78125 105.069801 17091.720703 107.085503 19928.939453 108.080704 23961.679688 110.096397 56245.769531 112.0756 106733.601562 114.091301 309265.3125 120.080803 30389.349609 122.096397 55803.78125 124.112099 25758.019531 128.106903 26324.390625 134.096405 113224.867188 136.112106 562041.375 138.127701 34036.570312 148.075699 20203.179688 148.112106 67813.070312 150.0914 16728.460938 150.127808 158628.40625 152.143402 113140.601562 166.122696 72654.367188 176.107101 20109.269531 206.154007 49685.070312 247.180496 35456.050781 249.196198 513484.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013936173 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupanine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(CN3CCCC[C@@]13[H])C2 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-XDQVBPFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936173 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936173 SCANS=2392 41.038502 17714.230469 42.033699 15314.049805 43.0177 14489.730469 44.049301 121278.03125 52.917702 12422.889648 52.919102 11789.459961 55.0177 40145.96875 55.0541 62155.199219 56.049301 56109.761719 57.069698 24981.460938 58.064999 25354.660156 67.054001 108994.328125 68.049301 16466.859375 69.069702 13683.290039 70.064903 312606.125 79.054001 67708.046875 80.049301 45832.320312 81.069702 46815.859375 82.065002 63017.378906 84.080597 336054.28125 85.064598 97790.9375 91.0541 60328.648438 93.057198 8913.129883 93.069702 55884.871094 94.065002 44788.351562 95.049004 17730.160156 95.085403 14505.950195 96.080597 169970.546875 98.059898 34189.03125 98.096199 455863.46875 105.069801 31365.5 106.065002 15509.740234 107.0728 9892.139648 107.085403 19726.140625 108.080704 56598.589844 109.088501 9446.860352 110.096298 69219.867188 112.0756 88229.0 114.091202 113182.539062 119.085503 9901.900391 120.080704 69598.976562 121.088501 10012.05957 122.096298 94847.257812 124.112 28825.029297 128.106903 11421.580078 132.080795 8785.049805 134.096405 178647.484375 135.104202 13209.05957 136.112 314411.0625 138.127701 24745.330078 148.075699 17850.970703 148.112106 74092.859375 150.0914 12102.769531 150.127808 113334.773438 152.143402 55807.550781 162.0914 8789.129883 162.127808 12515.099609 166.122696 27089.240234 176.107101 10354.980469 206.154099 21900.279297 247.180801 10491.049805 249.196503 73474.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013936174 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lupanine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(CN3CCCC[C@@]13[H])C2 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-XDQVBPFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936174 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936174 SCANS=2393 41.038399 31997.230469 42.033699 31117.900391 43.0177 17197.820312 44.049301 113971.78125 52.917999 17239.720703 52.919498 7371.160156 53.038399 11177.089844 54.033699 5304.669922 55.017601 67759.390625 55.054001 95140.296875 56.049301 74468.539062 57.033298 9652.019531 57.069698 26407.619141 58.064899 26066.880859 65.038399 17885.560547 67.041496 5688.160156 67.054001 134061.390625 68.049202 28290.5 69.069603 16242.179688 70.064903 308658.0625 77.0383 21700.130859 79.054001 89664.117188 80.049202 65928.101562 81.057098 17193.960938 81.069603 45903.421875 82.064903 73245.757812 83.072701 11431.040039 84.080498 249047.828125 85.064499 48859.929688 91.054001 88442.46875 93.057098 28483.150391 93.069702 42788.308594 94.064903 69947.867188 95.048897 44783.710938 95.0728 9916.280273 95.085297 11842.629883 96.080498 126878.90625 97.088501 5437.060059 98.059799 13117.230469 98.096199 308373.65625 103.054001 15131.019531 105.069702 32270.240234 106.065002 29975.880859 107.072701 21147.240234 107.085403 9895.929688 108.080597 70383.476562 109.088402 8853.910156 110.059898 8761.299805 110.096199 53813.539062 112.0756 43193.828125 114.091202 23527.429688 117.069702 8431.30957 118.065002 18138.130859 119.0728 8676.05957 119.085503 6721.379883 120.080597 83631.867188 121.088501 12198.790039 122.096298 82340.179688 124.1119 15724.820312 132.080704 15549.480469 133.088501 7706.209961 134.096298 181737.65625 135.104095 9739.389648 136.112 131467.015625 138.127701 12394.150391 146.096405 8593.660156 148.075607 7433.97998 148.112 49416.910156 150.127701 43543.140625 152.143295 12861.259766 162.127701 7465.899902 249.196503 5481.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936175 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lupanine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(CN3CCCC[C@@]13[H])C2 INCHI=InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 INCHIAUX=JYIJIIVLEOETIQ-XDQVBPFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936175 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936175 SCANS=2394 44.049301 68013.289062 53.038399 12697.730469 55.0177 37352.980469 55.054001 50896.109375 56.049301 43352.648438 57.069698 11559.959961 58.064999 13656.150391 65.038399 23268.369141 67.054001 69944.039062 68.049301 19636.890625 70.064903 181052.703125 77.038399 28867.119141 79.054001 54420.058594 80.049301 54906.640625 81.057098 9765.75 81.069702 24940.869141 82.064903 44355.351562 84.080498 201037.6875 85.064499 46451.550781 91.054001 54662.0 93.057098 27522.810547 93.069702 28499.349609 94.064903 41859.480469 95.048897 35068.550781 96.080498 102766.8125 98.059898 18423.259766 98.096199 259711.53125 105.069702 16980.300781 106.064903 23507.140625 107.0728 10045.650391 107.085403 8805.900391 108.080597 35986.339844 110.096199 37445.019531 112.0755 50349.460938 114.091103 149209.109375 118.065002 17063.060547 120.080597 47413.238281 122.096199 48133.539062 124.112 13665.469727 128.106796 10480.19043 132.080704 9377.330078 134.096298 116132.15625 136.111893 319900.34375 138.127594 18529.980469 147.672806 35671.960938 147.701294 34390.089844 148.075607 9861.269531 148.112 46068.308594 150.127594 79730.796875 152.143295 49913.210938 166.122498 38838.128906 176.106995 8869.780273 206.1539 25923.980469 231.185593 16173.070312 247.180405 29130.009766 249.196106 718235.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936176 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anagyrine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13-/m1/s1 INCHIAUX=FQEQMASDZFXSJI-JHJVBQTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936176 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936176 SCANS=2395 42.033798 2010.050049 44.0494 2963.379883 52.917301 6460.709961 52.918999 7833.109863 52.9203 755.140015 52.9217 162.149994 55.0541 6224.459961 56.049301 388.73999 58.064999 47961.101562 69.069702 976.840027 70.065002 23648.859375 82.064903 467.0 83.0728 632.5 84.080399 1518.660034 94.065102 413.609985 96.044098 331.559998 96.080498 12427.410156 97.855698 535.150024 98.090103 194.220001 98.0961 1183404.75 98.337799 498.540009 100.112099 783.869995 108.0811 190.860001 110.0597 4517.609863 110.096298 274.269989 119.085403 241.029999 122.059799 3303.939941 122.0961 547.570007 124.112 3620.209961 134.059692 2665.350098 134.096298 1359.300049 136.111801 4886.430176 146.060104 3793.780029 148.075394 6132.25 148.099304 367.269989 148.111801 39747.949219 150.127502 18686.660156 154.676697 265.429993 160.075699 8205.419922 162.091095 7475.069824 172.076294 257.540009 174.091202 3614.919922 186.091507 808.47998 189.102402 188.770004 191.117798 5205.910156 200.106705 160.839996 202.122406 849.530029 203.117798 70071.171875 216.1371 200.119995 227.154297 10106.900391 228.138199 8776.379883 243.149094 385.899994 244.215302 698.359985 245.164795 1521546.625 246.121796 785.070007 246.167892 940.669983 END IONS BEGIN IONS TITLE=CCMSLIB00013936177 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anagyrine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13-/m1/s1 INCHIAUX=FQEQMASDZFXSJI-JHJVBQTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936177 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936177 SCANS=2396 41.038502 1803.040039 42.033699 11473.80957 44.049301 18240.050781 52.9175 8176.720215 52.918598 11159.530273 52.919601 4528.649902 52.9203 257.579987 53.038399 995.580017 55.054001 41877.789062 55.057098 242.690002 56.049301 3504.679932 58.064899 48611.351562 67.0541 3838.25 68.0494 1193.030029 69.069603 6490.830078 70.064796 121570.59375 72.080704 330.410004 79.054001 2942.47998 80.049301 1446.579956 81.069603 1147.319946 82.064903 3176.77002 83.072701 4789.259766 84.080498 11117.259766 91.054001 3076.320068 93.069603 849.580017 94.064903 4132.509766 95.085403 358.529999 96.044098 8797.459961 96.074203 697.340027 96.080498 74601.53125 97.855797 2062.0 98.0961 2411105.75 98.3377 1655.23999 99.099503 504.399994 105.069801 1099.140015 106.064903 2147.919922 107.085297 1113.76001 108.044098 1270.540039 108.080597 3371.139893 109.0522 960.049988 110.059799 22105.279297 110.096199 6974.169922 112.0755 2244.070068 119.085297 5204.799805 120.080498 2346.179932 122.059799 49524.199219 122.096199 11063.080078 124.1119 21532.259766 126.054901 748.869995 130.064896 553.01001 132.044205 4107.350098 132.080704 451.920013 133.051895 2122.629883 133.101105 660.900024 134.059799 16572.269531 134.096207 8708.299805 136.0755 6261.25 136.111801 21365.119141 144.080795 878.5 146.059799 17835.369141 146.096207 436.440002 147.067703 6403.720215 148.062805 592.51001 148.0755 44633.898438 148.099701 455.640015 148.111893 71136.023438 150.091095 2769.860107 150.127502 58235.0 154.676895 383.380005 158.059998 1299.030029 158.096603 1046.380005 159.067795 1118.310059 160.0755 19366.449219 160.111801 1691.550049 161.083405 1217.849976 162.091202 33382.789062 163.086395 6962.02002 172.075607 1806.800049 174.091202 15823.469727 175.0858 273.459991 176.094101 2648.949951 177.102097 4681.129883 186.091202 7877.990234 187.099106 625.900024 188.107193 1479.819946 189.102097 5888.709961 190.122803 577.809998 191.117706 23198.109375 200.106796 4088.659912 202.122696 6813.629883 203.117905 17607.980469 216.138306 2090.22998 217.133606 3867.790039 227.154297 20306.339844 228.138199 17773.189453 243.149094 2219.01001 245.164795 473634.65625 245.191498 627.719971 END IONS BEGIN IONS TITLE=CCMSLIB00013936178 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anagyrine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13-/m1/s1 INCHIAUX=FQEQMASDZFXSJI-JHJVBQTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936178 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936178 SCANS=2397 41.038399 7513.290039 42.033699 32718.080078 44.049301 29891.669922 52.917198 4609.879883 52.917999 6155.890137 52.9188 9343.120117 52.919701 4311.330078 53.038399 4135.149902 55.054001 109289.367188 55.057098 1421.719971 55.058601 1557.280029 56.049301 8647.469727 58.064899 31676.220703 67.054001 12634.599609 68.049301 9253.910156 69.069603 13346.839844 70.061302 721.570007 70.064903 285432.8125 72.080597 969.090027 79.054001 10222.490234 80.049202 9942.790039 81.057198 868.049988 81.069603 4332.850098 82.064903 10742.929688 83.072701 11256.549805 84.080498 17484.470703 91.054001 9456.94043 93.057098 2360.870117 93.069603 4168.200195 94.064903 15141.0 95.049004 839.25 95.085403 1296.180054 96.044197 15786.910156 96.074097 882.179993 96.080498 118438.398438 97.856903 1021.309998 98.096199 2190004.5 98.336502 1005.200012 103.054199 925.909973 104.049202 9184.030273 105.069702 4710.779785 106.064903 10564.530273 107.085297 2343.830078 108.044197 3844.689941 108.080597 11560.799805 109.052101 5154.600098 109.088303 674.119995 110.059799 24600.990234 110.096199 10688.839844 112.0756 1712.630005 115.0541 1661.119995 117.057198 3155.580078 117.069603 2937.800049 118.065002 5268.740234 119.072998 770.349976 119.085403 4677.810059 120.080597 11848.509766 121.088303 1317.390015 122.059799 119636.960938 122.096199 25210.039062 124.1119 24905.960938 126.054703 3222.5 130.064896 4986.779785 131.072906 2502.01001 132.044205 10951.290039 132.080597 6586.890137 133.052094 14111.290039 133.088593 483.869995 134.059906 21881.189453 134.071701 2403.370117 134.096298 15713.05957 135.091507 2607.840088 135.103699 1602.140015 136.0755 9397.459961 136.111893 22803.080078 142.065002 2455.840088 143.0728 467.540009 144.080704 4569.709961 145.0522 981.98999 145.076294 535.380005 146.059906 30824.109375 146.096298 2325.780029 147.055695 1555.599976 147.067703 15366.469727 148.063705 2141.909912 148.0755 64765.851562 148.112 51942.980469 149.070801 2336.179932 150.091202 3293.850098 150.127594 41887.300781 158.059906 3213.27002 158.096497 1708.599976 159.067795 5813.189941 159.091507 1073.189941 160.075607 28075.429688 160.111893 751.23999 161.070297 1534.439941 161.083694 3539.939941 162.091293 24536.599609 163.086502 20515.519531 168.080505 836.210022 172.075699 3886.02002 173.083694 1153.949951 174.091293 11908.55957 175.086395 2580.25 176.094193 4627.049805 177.102203 6532.870117 186.091293 9170.599609 187.099304 988.01001 188.106995 1295.22998 189.102097 7588.370117 191.117905 17248.060547 200.106995 3413.97998 200.143295 1043.819946 202.122696 4304.009766 203.117996 2343.959961 216.138306 863.599976 217.133499 2938.540039 227.154404 5959.879883 228.138306 6710.350098 243.149506 564.0 245.164993 66471.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013936179 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anagyrine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13-/m1/s1 INCHIAUX=FQEQMASDZFXSJI-JHJVBQTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936179 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936179 SCANS=2398 41.038399 14357.370117 42.0336 68580.4375 44.049301 34292.46875 52.9179 17312.630859 52.919498 7001.189941 53.0383 10025.719727 55.054001 151379.515625 55.057098 2189.189941 55.058701 2020.469971 56.049198 12425.450195 57.057098 2219.459961 58.0648 21167.539062 65.0383 3138.360107 67.053902 18767.259766 68.049202 27302.460938 69.069603 11892.80957 70.064796 452993.59375 77.0383 4056.379883 79.053902 20937.150391 80.049202 22377.339844 81.057098 4602.870117 81.069603 4363.330078 82.064796 17782.060547 83.072601 15706.200195 84.080498 14362.290039 91.054001 18997.830078 92.049301 2428.709961 93.056999 7975.930176 93.069603 5206.819824 94.064796 27516.5 95.048798 8444.5 96.044098 18286.419922 96.080498 109849.351562 98.0961 1453199.25 103.054001 6795.72998 104.049202 36401.179688 105.057098 4625.640137 105.069702 6647.339844 106.064903 20394.490234 107.0728 2569.0 108.044197 3489.73999 108.080498 14926.120117 109.052002 7943.160156 110.059799 15883.120117 110.096199 7890.379883 115.054001 8765.269531 117.056999 14837.419922 117.069504 4304.060059 118.064903 15500.530273 119.0728 2701.51001 120.080498 19900.740234 121.088203 1782.170044 122.059799 114126.929688 122.096199 22234.419922 124.1119 10528.099609 126.054802 3173.02002 130.064896 12770.629883 131.072693 7388.339844 132.044205 12816.429688 132.080505 12563.160156 133.052002 24337.25 134.059799 17556.650391 134.071701 2559.560059 134.096207 14119.139648 135.091599 4202.350098 136.0755 5413.790039 136.111893 13522.450195 142.065002 5320.970215 143.0728 3125.0 144.080597 5868.47998 145.075897 2878.550049 146.059799 37190.191406 146.096207 2219.659912 147.055206 4045.47998 147.067703 13101.799805 148.063293 3804.919922 148.0755 38916.25 148.111893 24434.25 149.070694 3173.540039 150.127502 14939.230469 158.059906 2833.090088 158.096497 2208.780029 159.067703 5859.120117 160.0755 21163.230469 161.070602 3371.47998 161.083893 1790.400024 162.091293 6718.870117 163.086395 13137.389648 172.0755 4311.850098 174.091293 3712.159912 175.086304 3810.340088 176.094101 1802.069946 177.102203 2089.679932 186.091202 4557.009766 189.102203 3028.909912 191.117798 3360.879883 245.164795 3688.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013936180 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Anagyrine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13-/m1/s1 INCHIAUX=FQEQMASDZFXSJI-JHJVBQTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936180 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936180 SCANS=2399 44.049301 25925.929688 51.022701 9427.740234 53.0383 13229.089844 54.0336 2190.610107 55.054001 87222.570312 55.057098 822.52002 55.058601 577.780029 56.049198 11953.490234 57.056999 3297.73999 58.064899 21125.75 65.0383 10605.179688 66.046097 641.97998 67.041397 3893.189941 67.053902 12487.360352 68.049202 40260.5 69.069603 7350.310059 70.064796 324089.71875 75.022697 648.130005 77.0382 20074.009766 78.033501 7685.669922 78.046204 1707.530029 79.041496 628.27002 79.053902 16381.55957 80.049103 25483.019531 81.056999 4183.009766 81.069603 2444.25 82.064796 18606.390625 83.072601 10658.5 84.080399 9443.209961 89.0383 5195.689941 90.046097 2524.580078 91.041298 1182.73999 91.053902 22064.609375 92.049202 3995.090088 93.0569 9386.929688 93.069504 2479.73999 94.064796 18177.839844 95.048798 21976.320312 96.043999 21655.570312 96.074203 1044.609985 96.080399 73835.226562 98.0961 1282940.125 102.033501 848.409973 103.053902 7142.899902 104.042198 600.799988 104.049202 36837.699219 105.044403 2002.01001 105.056999 5872.859863 105.069603 3511.48999 106.064796 13049.889648 107.072701 1104.650024 107.085297 687.099976 108.044098 1290.880005 108.080498 7894.359863 109.051903 3824.360107 110.0597 14025.540039 110.0961 5434.640137 112.075302 573.27002 115.053902 11539.129883 116.049202 2063.800049 117.056999 20842.109375 117.068497 2050.48999 118.064903 13910.269531 119.059998 598.780029 119.072701 1236.469971 119.085297 1876.170044 120.044098 2324.850098 120.080498 11272.509766 121.087997 537.27002 122.0597 65783.0 122.0961 13038.120117 124.111801 11696.570312 126.054802 1381.26001 128.0495 636.219971 128.061493 1257.119995 130.064896 14149.459961 131.060898 652.77002 131.072693 4550.609863 132.044205 7264.370117 132.080505 7101.529785 133.052002 13216.900391 134.059692 15755.490234 134.071304 1000.27002 134.096207 9632.490234 135.0914 1246.97998 136.0755 4709.890137 136.111801 12866.919922 142.064804 2938.310059 143.072601 1785.469971 144.080597 3688.699951 145.076004 1151.959961 146.059799 29286.179688 146.096207 1389.189941 147.055298 2651.969971 147.067703 8307.69043 147.666306 13205.200195 147.672501 773.880005 147.676193 20128.990234 147.696594 17569.330078 147.704895 15198.990234 147.711899 3364.909912 148.063293 1873.849976 148.0755 34967.828125 148.111801 34475.019531 149.070602 1209.060059 150.091202 1479.890015 150.127502 25462.380859 154.064804 778.650024 156.080704 805.73999 158.059799 1926.390015 158.096298 1468.219971 159.067795 3511.459961 160.0755 17928.779297 161.070297 1760.670044 161.083801 1319.040039 162.091095 15603.780273 163.086395 8796.429688 168.0802 517.049988 172.0755 2794.800049 174.091202 7674.509766 175.086304 2085.820068 176.094101 2166.189941 177.102005 2768.790039 186.091202 5968.220215 189.102097 4269.970215 191.117706 11764.009766 200.106995 2288.98999 202.122604 3065.959961 203.117798 4140.959961 217.133408 1721.170044 227.154297 8067.359863 228.138199 7755.560059 243.149506 734.039978 245.164795 143593.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013936181 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anagyrine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13-/m1/s1 INCHIAUX=FQEQMASDZFXSJI-JHJVBQTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936181 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936181 SCANS=2400 40.724098 1013.809998 40.7994 755.450012 41.039299 425.589996 41.117901 437.160004 41.247002 550.75 41.5634 379.529999 42.313499 534.22998 42.430901 390.649994 43.0686 962.190002 43.537899 421.269989 43.914299 394.769989 44.681198 560.349976 45.007401 730.580017 45.526001 924.179993 45.678902 961.469971 46.1329 497.019989 46.565201 370.25 46.770401 749.940002 47.2887 369.220001 47.456501 438.350006 47.816502 410.709991 47.957001 446.619995 48.1577 495.450012 49.028599 752.25 49.3461 908.539978 49.382999 425.420013 49.635399 474.940002 50.044201 369.76001 50.618801 421.299988 50.9618 1008.039978 51.288898 747.599976 51.465599 400.570007 52.631199 1044.800049 52.68 446.98999 52.8592 404.390015 52.916801 466.429993 52.917198 6026.149902 52.917599 4484.290039 52.918301 9201.730469 52.918701 4898.77002 52.919399 3158.469971 52.919998 5460.680176 53.002998 377.200012 55.819801 502.0 56.006001 419.089996 58.187698 503.640015 58.928001 418.519989 59.236 467.420013 60.598099 469.230011 61.803799 757.900024 62.103001 393.769989 62.372398 403.820007 63.1418 398.51001 63.513599 971.98999 63.882 755.880005 64.745399 797.169983 65.169197 428.029999 65.833702 476.880005 68.8778 392.279999 70.092697 464.029999 70.100601 515.76001 70.484596 472.48999 70.532097 799.159973 71.218597 462.730011 71.991402 539.460022 73.351196 447.799988 73.420403 1260.540039 73.747101 1001.859985 74.467598 448.829987 74.488503 449.190002 74.831398 758.330017 75.697197 502.570007 76.617302 413.829987 77.214203 674.51001 77.593803 468.429993 77.651703 779.330017 77.737099 1007.700012 77.815903 500.880005 78.0737 428.529999 78.234299 722.080017 78.313202 1076.569946 79.320503 490.130005 79.621803 769.049988 80.324997 416.429993 82.384598 461.320007 82.502899 797.26001 82.799103 444.23999 83.505699 920.679993 84.031601 910.890015 84.448402 402.799988 85.106499 410.779999 86.266403 469.459991 86.311096 431.029999 88.490799 1022.330017 90.149498 435.820007 92.196198 449.48999 92.474998 586.059998 92.872398 999.22998 93.3993 557.210022 94.7854 480.480011 95.814301 720.429993 98.043999 450.579987 98.089798 3016.580078 98.091202 676.080017 98.096199 196602.15625 99.843498 424.809998 100.246498 425.950012 101.258797 443.100006 101.970497 436.040009 103.094398 439.649994 103.513298 478.769989 104.5606 414.660004 110.992798 447.799988 112.132896 821.650024 112.500603 461.48999 112.812698 943.950012 114.5028 941.109985 114.729897 492.700012 118.810204 755.119995 119.565804 477.529999 120.639503 427.410004 120.837997 429.910004 121.715897 424.0 121.9422 644.72998 123.6036 677.789978 126.188797 411.339996 128.404404 568.650024 130.912598 1059.849976 139.899307 386.049988 141.831894 1411.550049 143.652603 544.049988 148.111404 4122.640137 151.787292 995.210022 152.077805 477.670013 154.742599 1509.880005 156.276505 432.209991 160.842407 439.589996 163.310593 450.720001 166.228699 492.179993 169.343399 673.400024 170.002396 469.809998 175.066406 453.76001 177.851395 469.299988 179.441895 1025.47998 185.972504 434.089996 190.758698 450.75 192.486603 729.650024 195.513199 1158.780029 200.778595 758.070007 202.679398 637.210022 203.3797 1196.079956 206.816101 410.190002 209.894104 465.160004 220.5681 1139.290039 222.176193 487.600006 238.203598 476.339996 244.158005 934.179993 244.217499 5550.069824 245.164703 9902012.0 246.110596 512.409973 246.1185 7809.600098 246.168106 11055.099609 248.011993 662.559998 249.093002 414.170013 250.160004 428.850006 253.954498 481.630005 END IONS BEGIN IONS TITLE=CCMSLIB00013936182 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anagyrine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CCCC[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13-/m1/s1 INCHIAUX=FQEQMASDZFXSJI-JHJVBQTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936182 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936182 SCANS=2401 40.4841 575.48999 40.550701 622.559998 40.871498 518.909973 41.038399 93537.75 41.219398 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153.070801 814.359985 154.065002 9838.549805 155.073593 776.799988 155.087799 702.409973 156.080994 10508.080078 157.076004 6985.930176 157.089005 5116.47998 157.615005 580.099976 158.059799 15268.769531 158.083603 764.049988 158.096405 12899.049805 159.067902 16996.050781 159.091507 1972.900024 160.075699 70136.289062 160.088898 596.299988 160.113205 669.51001 161.070908 21715.140625 161.083893 2440.040039 161.173996 566.23999 161.186707 656.380005 161.680099 552.190002 162.0914 8012.75 163.0867 25456.0 163.423904 677.880005 165.222 701.849976 166.015793 682.609985 166.066299 591.890015 166.623901 564.23999 167.072693 5835.640137 168.080795 3597.280029 170.059296 530.570007 170.096603 4783.189941 170.856598 628.530029 172.075699 21151.490234 173.070999 1438.72998 174.0914 1711.050049 174.530396 679.47998 174.631897 589.380005 175.086594 18454.380859 176.094803 839.789978 177.102493 1601.77002 177.8853 543.950012 179.506302 579.0 182.457397 683.940002 183.868896 596.5 184.075806 4539.890137 184.113007 638.450012 186.091797 10439.69043 189.008194 558.25 189.102707 2187.659912 191.118698 732.349976 192.5466 538.559998 198.091095 774.690002 206.288406 823.97998 207.662201 609.080017 216.692398 590.640015 221.409393 712.049988 223.605392 571.200012 230.594696 576.0 233.367905 685.380005 252.457901 786.51001 254.481506 528.179993 254.759201 606.590027 255.926697 665.650024 END IONS BEGIN IONS TITLE=CCMSLIB00013936183 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Altenuene_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)C(O)=C1 INCHI=InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1 INCHIAUX=MMHTXEATDNFMMY-WBIUFABUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936183 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936183 SCANS=2402 69.033302 41637.871094 203.106598 53475.300781 213.091003 111089.757812 219.101593 28856.839844 229.085999 203243.96875 231.101501 114862.851562 239.070404 49180.671875 247.096405 72298.773438 257.080902 1450131.125 275.091492 668703.6875 293.10199 68915.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013936184 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Altenuene_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)C(O)=C1 INCHI=InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1 INCHIAUX=MMHTXEATDNFMMY-WBIUFABUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936184 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936184 SCANS=2403 69.033302 41648.421875 169.064606 54655.628906 183.080307 34382.171875 187.075195 27736.929688 191.106506 63042.398438 197.059601 83608.179688 198.067398 94787.132812 201.090897 256316.0 203.106506 53046.96875 211.075195 130090.492188 213.090897 121437.109375 215.070099 46270.121094 219.101501 27819.220703 225.054398 47761.488281 229.085907 445542.46875 231.101395 68489.8125 239.070206 280454.0625 257.080811 842965.25 275.0914 41591.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013936185 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Altenuene_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)C(O)=C1 INCHI=InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1 INCHIAUX=MMHTXEATDNFMMY-WBIUFABUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936185 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936185 SCANS=2404 141.069794 90415.789062 143.085495 22660.519531 152.062103 48347.789062 153.069901 60670.699219 155.049103 28963.779297 157.064804 43654.699219 158.072601 43355.269531 159.080505 36135.628906 165.069794 36715.351562 168.057007 42008.460938 169.064804 318489.84375 170.072693 51009.648438 171.044098 35055.789062 171.080505 70946.226562 173.0961 51832.351562 175.075302 20631.109375 179.049393 27326.599609 180.057007 57791.941406 181.064804 65100.320312 183.080505 111709.34375 186.067596 78206.5 187.075394 66540.046875 188.083298 40468.058594 191.106705 51997.558594 195.080399 51769.261719 196.052002 64728.410156 197.059799 205635.09375 198.067596 171811.890625 201.091003 335903.25 203.070404 28155.990234 211.075394 348833.625 213.091095 53584.46875 214.0625 111682.46875 215.070297 38201.871094 224.046997 24342.349609 225.054703 43918.101562 229.086105 186616.109375 239.070496 158649.203125 242.057495 51979.648438 257.081085 142158.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013936186 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Altenuene_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)C(O)=C1 INCHI=InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1 INCHIAUX=MMHTXEATDNFMMY-WBIUFABUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936186 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936186 SCANS=2405 115.0541 130709.023438 128.061996 71831.023438 129.069794 54298.851562 130.077606 31379.160156 140.061905 53491.089844 141.069702 274361.5 142.077499 31475.529297 144.0569 65485.539062 145.064697 58587.980469 152.061905 164710.390625 153.069794 122822.132812 155.048996 64627.71875 157.064697 73960.648438 158.072601 145152.84375 159.080399 46926.289062 161.059601 35388.191406 165.069794 68114.382812 168.0569 249137.3125 169.064697 431222.21875 170.072495 72104.101562 171.044006 60119.191406 171.080399 57896.511719 173.095901 34769.351562 179.048996 44007.71875 180.0569 102390.617188 181.064697 85951.992188 183.080307 109432.101562 185.059692 50017.671875 186.067505 144059.03125 187.075302 44163.570312 196.051804 161790.90625 197.059692 178891.859375 198.067398 74772.726562 201.090897 123678.9375 211.075302 176952.4375 213.054596 45506.75 214.062393 116718.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013936187 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Altenuene_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)C(O)=C1 INCHI=InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1 INCHIAUX=MMHTXEATDNFMMY-WBIUFABUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936187 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936187 SCANS=2406 68.997002 27786.070312 91.0541 45927.929688 95.049103 29909.429688 115.054199 438604.59375 116.061996 45093.808594 117.069901 35389.648438 127.054298 33124.070312 128.062103 160103.90625 129.069901 123093.851562 130.077805 52073.78125 131.049194 43431.628906 139.054306 105883.867188 140.062103 189358.375 141.069901 340055.28125 142.077805 30872.960938 143.049301 34460.589844 144.057098 106824.84375 145.064896 102425.773438 151.054306 45264.621094 152.062103 290966.4375 153.070007 106361.921875 155.049103 67335.429688 157.064896 122496.84375 158.0728 155955.265625 159.080505 24892.810547 161.059906 46763.808594 165.070099 66630.070312 168.057098 414303.0 169.064896 317807.75 170.072693 37743.058594 171.044205 101993.148438 180.057205 55119.679688 181.064896 59307.511719 183.080597 36731.0 184.052094 24042.960938 185.059906 72910.6875 186.067703 77750.929688 196.052094 94654.117188 197.059998 123541.867188 211.075607 34055.058594 213.054901 41244.21875 214.062698 46554.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013936188 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Altenuene_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)C(O)=C1 INCHI=InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1 INCHIAUX=MMHTXEATDNFMMY-WBIUFABUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936188 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936188 SCANS=2407 68.997002 36632.441406 91.0541 74269.96875 95.049103 48909.671875 103.0541 33961.058594 115.0541 851603.25 116.061996 68313.851562 117.069801 45076.03125 127.054199 66879.890625 128.061996 257417.875 129.069794 179026.296875 130.077698 36646.988281 131.049103 66051.992188 139.054199 390718.71875 140.061996 262665.15625 141.069794 292317.1875 143.049103 49332.328125 144.057007 84225.171875 145.064804 121047.21875 151.054199 44994.140625 152.061996 331129.8125 153.069901 64819.359375 155.048996 51099.078125 157.064804 152273.59375 158.072693 83866.546875 161.059692 37011.261719 165.069901 47699.078125 168.057007 325462.53125 169.064804 213336.296875 171.044098 121442.757812 181.064804 33489.71875 185.059692 52359.71875 197.059692 69407.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013936189 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Altenuene_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)C(O)=C1 INCHI=InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1 INCHIAUX=MMHTXEATDNFMMY-WBIUFABUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936189 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936189 SCANS=2408 89.038399 58550.121094 91.0541 70037.5 95.049004 49660.308594 115.0541 615225.25 127.054199 59632.511719 128.061905 212401.34375 129.069794 87077.890625 139.054092 385316.40625 140.061996 110820.226562 141.069794 217623.203125 144.0569 58224.511719 145.064697 95290.78125 151.054092 44106.351562 152.061996 234096.6875 153.069794 74481.289062 155.048904 47612.558594 157.064697 99169.710938 158.072601 91930.5 165.069794 52899.679688 168.0569 238903.21875 169.064697 337271.25 171.044098 83391.429688 180.0569 54026.351562 181.064804 61388.921875 183.080399 67399.859375 185.059692 49891.78125 186.067505 78656.460938 196.051895 85633.046875 197.059692 165850.703125 198.067505 84883.890625 201.091003 153218.078125 211.075302 196403.359375 214.0625 94298.71875 229.085999 85990.96875 239.070404 73066.242188 257.080994 84986.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013936190 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Baptifoline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CC[C@@H](O)C[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1 INCHIAUX=AOOCSKCGZYCEJX-HKUMRIAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936190 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936190 SCANS=2409 52.917099 4158.259766 52.917801 6916.419922 52.918499 5862.370117 52.919399 6546.279785 52.919998 2227.699951 114.091003 7281.689941 154.676498 253.839996 261.129913 407.670013 261.159607 388974.78125 268.437714 247.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936191 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Baptifoline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CC[C@@H](O)C[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1 INCHIAUX=AOOCSKCGZYCEJX-HKUMRIAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936191 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936191 SCANS=2410 52.916901 521.559998 52.917999 2900.02002 52.9193 1332.910034 70.064796 1311.790039 91.866203 258.269989 96.080399 11891.169922 110.059601 531.840027 114.090897 201013.375 134.095795 270.799988 146.096405 3267.179932 148.111298 841.549988 164.106796 7648.180176 166.122604 797.0 243.149002 9605.339844 261.159698 249338.4375 261.188599 404.869995 END IONS BEGIN IONS TITLE=CCMSLIB00013936192 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Baptifoline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CC[C@@H](O)C[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1 INCHIAUX=AOOCSKCGZYCEJX-HKUMRIAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936192 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936192 SCANS=2411 42.033699 1157.069946 52.917099 2953.77002 52.917702 5156.819824 52.918499 10726.129883 52.919498 5847.689941 70.064796 26260.830078 82.064903 594.5 94.064903 2224.889893 96.074303 834.359985 96.080399 118159.609375 98.096199 1142.23999 110.0597 6091.959961 114.091003 493651.65625 114.098801 411.880005 122.059799 1922.0 122.0961 2093.850098 134.0961 2166.469971 146.059692 1086.910034 146.0961 5369.649902 148.111801 4517.609863 152.106796 801.75 160.075699 878.900024 162.091293 1682.880005 164.106705 15160.379883 166.122498 2839.050049 243.149002 11482.030273 261.159698 59533.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013936193 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Baptifoline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CC[C@@H](O)C[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1 INCHIAUX=AOOCSKCGZYCEJX-HKUMRIAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936193 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936193 SCANS=2412 42.033699 6318.850098 52.916801 1192.339966 52.917702 9054.679688 52.9189 10093.790039 52.9198 3367.080078 68.049301 1227.930054 70.064903 96077.90625 72.080498 1414.640015 79.054001 1977.630005 80.049301 718.609985 81.057098 690.640015 82.064796 1957.109985 94.064903 7424.919922 96.074203 935.909973 96.080597 270336.75 98.096298 773.190002 100.0755 599.840027 106.064796 510.649994 108.080498 748.52002 110.059799 8098.419922 114.091202 335531.21875 120.080902 1349.300049 122.059898 4240.600098 122.096199 2075.320068 133.052307 844.460022 134.060104 1196.73999 134.096405 1909.569946 146.059906 2645.389893 146.096298 3603.149902 148.112 3534.580078 154.676102 513.0 160.075806 1309.47998 162.091599 2227.340088 164.106903 6490.75 166.122604 1183.829956 172.075607 545.080017 243.149506 1551.400024 261.15979 3782.949951 END IONS BEGIN IONS TITLE=CCMSLIB00013936194 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Baptifoline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CC[C@@H](O)C[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1 INCHIAUX=AOOCSKCGZYCEJX-HKUMRIAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936194 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936194 SCANS=2413 42.033699 19130.630859 52.917599 11597.679688 52.9188 1603.670044 52.919399 11667.330078 67.054001 2272.77002 68.049301 4854.399902 70.064903 154797.078125 72.080597 2187.330078 79.054001 4939.209961 80.049301 3175.560059 81.057098 4275.75 82.064903 3047.75 91.054001 1403.189941 94.064903 13386.669922 96.080498 288408.59375 104.0494 1987.47998 110.059898 5663.259766 114.091202 125153.273438 120.080597 1815.089966 122.059898 4125.600098 133.0522 1652.52002 134.095993 1680.5 146.059998 2625.72998 146.096207 2322.649902 148.112106 1445.189941 164.106995 1462.380005 END IONS BEGIN IONS TITLE=CCMSLIB00013936195 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Baptifoline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CC[C@@H](O)C[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1 INCHIAUX=AOOCSKCGZYCEJX-HKUMRIAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936195 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936195 SCANS=2414 42.0336 37212.070312 44.049301 1038.670044 52.916801 1972.959961 52.917801 11546.679688 52.9193 10259.620117 55.054001 963.26001 67.054001 3719.379883 68.049301 8703.620117 70.064903 155856.0625 72.080597 1630.5 77.038399 1043.01001 79.054001 7913.899902 80.049202 6487.0 81.056999 8652.519531 82.064903 2762.48999 91.054001 2032.75 94.064903 17632.259766 95.049004 2098.870117 96.044296 1415.599976 96.080498 205262.5 104.049202 3842.75 106.065102 1314.339966 110.059898 2657.870117 114.091202 30399.449219 115.054199 1371.660034 117.0569 2042.199951 118.065102 1402.27002 120.080399 1468.680054 122.059898 1832.660034 132.080704 936.22998 133.052002 1488.219971 146.059998 2202.719971 END IONS BEGIN IONS TITLE=CCMSLIB00013936196 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Baptifoline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN3CC[C@@H](O)C[C@]3([H])[C@@]([H])(CN3C(=O)C=CC=C13)C2 INCHI=InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1 INCHIAUX=AOOCSKCGZYCEJX-HKUMRIAESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936196 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936196 SCANS=2415 52.916599 2429.370117 52.917801 799.919983 52.918999 711.119995 52.9202 1074.920044 52.921101 1049.829956 53.038399 1268.810059 67.053902 2396.669922 68.049301 5239.740234 70.064903 95844.257812 72.080399 889.52002 77.038399 1573.079956 79.054001 4257.169922 80.049202 7009.319824 81.056999 6519.410156 82.064903 2045.819946 91.0541 1516.180054 94.064903 13313.69043 95.049004 2596.570068 96.044197 1701.47998 96.080597 184322.765625 104.049301 2658.060059 106.065002 872.159973 110.059799 4177.109863 114.091202 220062.453125 115.0541 905.549988 117.057198 985.219971 120.081001 961.859985 122.059998 2034.76001 122.096397 1160.569946 133.051895 1067.589966 134.095993 1432.73999 146.059998 2448.070068 146.096298 2786.399902 147.671494 1980.800049 147.680206 1253.089966 147.693604 4485.97998 147.7034 2259.23999 147.712601 1243.02002 148.111893 1878.790039 162.091293 1318.77002 164.107101 6027.350098 243.149506 5705.140137 261.160095 21225.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013936197 PEPMASS=583.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cucurbitacin Q_CE15 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O INCHI=InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 INCHIAUX=LMJMTWXDWFWZHV-CWJYERATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936197 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936197 SCANS=2416 52.916801 4699.029785 52.917801 14603.299805 52.919201 14183.870117 52.920101 3687.26001 154.662003 2689.97998 154.679794 3849.830078 583.321411 2519.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013936198 PEPMASS=583.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cucurbitacin Q_CE30 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O INCHI=InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 INCHIAUX=LMJMTWXDWFWZHV-CWJYERATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936198 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936198 SCANS=2417 52.917099 2772.72998 52.9184 4167.120117 52.919498 1043.22998 52.919899 1480.670044 82.084602 831.789978 154.661407 2641.709961 154.677597 3950.23999 272.888306 894.669983 339.469299 801.880005 523.305908 1038.109985 570.263672 850.159973 END IONS BEGIN IONS TITLE=CCMSLIB00013936199 PEPMASS=583.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cucurbitacin Q_CE75 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O INCHI=InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 INCHIAUX=LMJMTWXDWFWZHV-CWJYERATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936199 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936199 SCANS=2418 52.9174 19747.289062 52.919102 8299.349609 52.919998 8720.349609 154.661407 3414.75 154.677994 1085.119995 END IONS BEGIN IONS TITLE=CCMSLIB00013936200 PEPMASS=583.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cucurbitacin Q_CE90 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O INCHI=InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 INCHIAUX=LMJMTWXDWFWZHV-CWJYERATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936200 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936200 SCANS=2419 52.917198 12745.089844 52.918499 14091.419922 52.9198 8478.650391 132.933395 996.130005 154.677597 1120.369995 END IONS BEGIN IONS TITLE=CCMSLIB00013936201 PEPMASS=583.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cucurbitacin Q_CE25,38,59" [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]([C@H](C4(C)C)O)O)C)C)C)O)O INCHI=InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 INCHIAUX=LMJMTWXDWFWZHV-CWJYERATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936201 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936201 SCANS=2420 147.664398 9600.0 147.671295 16988.099609 147.678406 17087.300781 147.695099 14339.169922 147.701904 16766.689453 147.708298 10075.650391 147.712997 3045.209961 523.30249 287298.3125 583.32312 45236.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013936202 PEPMASS=251.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Citrinin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936202 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936202 SCANS=2421 52.9174 9725.240234 52.9188 12522.759766 52.9198 4585.430176 56.951199 186.860001 59.048901 317.589996 64.961304 206.710007 98.9776 291.880005 98.984001 32504.449219 132.110306 198.720001 139.041306 195.119995 147.080505 423.399994 154.6763 378.230011 174.992294 970.640015 191.070602 366.040009 203.035706 191.289993 205.085907 1153.930054 209.079407 914.450012 233.080994 767305.5 233.106598 264.320007 250.109802 1108.560059 251.091507 1817172.125 251.120605 1473.349976 251.181503 3733.159912 252.096695 651.289978 253.096802 830.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013936203 PEPMASS=251.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Citrinin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936203 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936203 SCANS=2422 43.017899 1713.560059 52.916599 677.169983 52.917801 6620.490234 52.918701 7072.169922 52.919201 637.650024 52.9198 2770.310059 59.049 246.009995 79.054298 138.070007 83.012703 745.75 83.261002 153.649994 91.054398 1810.160034 93.069901 858.630005 95.085403 5356.060059 98.983902 35811.140625 105.069901 1094.72998 107.049103 1371.969971 107.085503 1673.51001 109.064598 259.799988 109.101196 1417.420044 119.085503 14770.900391 121.064796 1049.680054 121.101196 986.059998 123.080399 6153.180176 129.069901 226.669998 131.085693 3728.48999 135.043701 461.809998 135.080505 5044.740234 137.0961 20936.369141 145.064896 517.460022 147.080399 55587.5 147.673492 590.22998 147.694107 430.190002 147.703003 473.869995 149.059402 1104.040039 149.096207 4179.169922 154.676697 354.700012 159.080505 4745.790039 162.067307 807.919983 163.039398 283.720001 163.0755 7197.410156 165.091095 5610.959961 169.064697 2682.47998 177.018799 1313.030029 177.054703 437.140015 177.091095 7097.410156 187.075394 8355.55957 189.054794 2560.709961 189.090897 746.950012 190.063004 1278.72998 191.035507 921.580017 191.070297 52466.511719 195.029007 2246.389893 197.059204 139.460007 203.034195 2368.02002 204.041306 1823.829956 205.050201 2445.179932 205.085999 82715.476562 205.1073 301.570007 209.080902 31212.789062 215.070404 25936.269531 218.057495 5143.209961 223.096207 355.529999 231.064102 251.429993 232.201096 931.169983 233.055298 156.550003 233.080994 1331308.75 233.1064 444.76001 233.965195 1003.599976 234.083694 419.709991 251.091507 364087.84375 251.122101 307.079987 END IONS BEGIN IONS TITLE=CCMSLIB00013936204 PEPMASS=251.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Citrinin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936204 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936204 SCANS=2423 41.038601 1246.869995 43.017799 22700.380859 43.054298 181.110001 45.033501 445.140015 51.023102 116.389999 52.917198 4997.089844 52.9188 15375.240234 52.9203 118.669998 53.038601 300.630005 55.017799 2249.850098 55.054199 1523.650024 57.033401 2742.540039 65.038696 686.950012 67.0541 8856.509766 68.997002 5833.069824 69.033401 1779.050049 77.038696 1819.119995 79.017799 1323.689941 79.0541 11974.759766 81.069801 1788.900024 83.012703 5343.680176 83.049103 1708.150024 85.212402 157.410004 91.0541 47572.269531 93.033501 670.960022 93.069801 15566.519531 95.049103 4567.919922 95.085403 50573.609375 97.028397 584.280029 98.984001 32108.490234 103.054199 2578.860107 105.033699 130.279999 105.062401 183.520004 105.069801 20190.140625 106.077499 128.179993 107.012703 10514.799805 107.041397 176.619995 107.049103 34808.519531 107.077599 233.149994 107.085503 32038.570312 109.028397 1086.430054 109.064697 8416.740234 109.101097 13098.549805 111.007698 503.820007 115.054298 7243.569824 116.061996 9334.660156 117.069901 12816.80957 119.049202 4808.540039 119.085503 137700.953125 120.057098 609.799988 121.028603 1508.869995 121.064796 15934.139648 121.101196 9067.339844 122.072601 2295.679932 123.044197 860.669983 123.080399 42585.96875 128.061996 6856.850098 129.069901 10058.540039 130.151001 156.130005 131.049103 1442.609985 131.085495 60665.441406 132.057007 2066.459961 133.064804 4843.910156 133.101105 1014.01001 134.072601 2316.75 135.044006 9740.849609 135.080399 41507.949219 135.091599 199.360001 137.023499 516.539978 137.060303 656.450012 137.0961 74537.789062 141.069901 12519.839844 143.085495 2705.409912 144.057007 10003.209961 145.028595 1860.310059 145.064896 9799.009766 146.072495 1349.130005 147.044098 3898.76001 147.067902 169.050003 147.080399 168318.9375 147.669403 3981.98999 147.679092 2144.76001 147.698807 4629.410156 147.709702 1610.76001 148.051895 3859.679932 149.023407 1732.420044 149.059692 11765.290039 149.0961 21624.320312 151.039093 223.360001 154.674896 132.289993 157.065002 364.119995 158.073196 127.900002 159.044495 333.420013 159.080505 48327.621094 161.059799 4052.27002 161.096207 528.98999 162.067596 22693.359375 162.082703 188.639999 163.039093 11594.019531 163.075394 37871.378906 165.075607 180.649994 165.091095 11141.700195 167.0336 126.269997 169.064804 25169.730469 169.079193 468.869995 171.080307 289.339996 172.051895 4944.680176 173.059906 2802.840088 175.039001 16946.429688 175.075607 341.01001 176.046799 3385.580078 176.083206 504.059998 177.018295 16337.370117 177.054703 6726.27002 177.091095 20951.490234 179.033493 217.139999 181.049606 3464.98999 181.085999 2849.25 184.616501 116.860001 185.059906 9131.320312 187.075394 41615.828125 189.054703 11110.230469 189.090805 1260.209961 190.027496 376.859985 190.0625 27353.300781 191.034195 8781.469727 191.070297 142536.703125 195.0289 22051.759766 195.063095 249.220001 197.059906 2358.780029 200.046906 2020.939941 203.012497 219.610001 203.033997 47381.148438 203.070099 8568.400391 204.041794 18701.199219 205.050003 13257.290039 205.085999 272278.9375 207.065704 285.73999 209.0466 952.030029 209.080902 63630.488281 215.070297 82721.34375 215.093002 213.339996 217.049805 1585.48999 218.033493 177.399994 218.057404 38756.109375 222.052597 2371.850098 223.060104 209.289993 223.096497 956.940002 231.065399 2823.23999 232.202896 199.779999 233.080994 568821.5625 236.0681 4279.160156 249.075394 693.390015 251.091507 72066.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013936205 PEPMASS=251.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Citrinin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936205 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936205 SCANS=2424 43.017799 56469.941406 52.9179 13826.610352 55.0541 10308.44043 65.038498 11272.700195 67.0541 41349.910156 68.997002 19527.970703 77.038498 16088.230469 79.017799 15050.040039 79.0541 63323.269531 91.0541 293081.375 93.069801 49045.921875 95.049103 32655.259766 95.085403 94423.328125 98.983902 37698.46875 103.054199 25062.869141 105.069801 76562.117188 107.012703 48177.960938 107.049103 114415.148438 107.085503 78548.898438 109.064697 23743.880859 109.101097 15753.599609 115.054199 78202.117188 116.061996 82395.757812 117.069801 54744.878906 119.049103 30208.689453 119.085503 238188.984375 120.056999 13468.580078 121.064796 34963.320312 121.101097 10711.209961 122.072601 11409.839844 123.080399 42567.980469 128.062103 25876.439453 129.069901 41968.089844 131.085495 119006.210938 132.057007 11270.709961 133.064804 26413.75 134.072601 17157.710938 135.044006 22637.300781 135.080505 51137.570312 137.0961 40536.070312 141.069901 44065.828125 144.057007 47008.058594 145.028503 9673.549805 145.064804 23034.5 147.044098 33880.28125 147.080505 78026.578125 148.051895 32928.859375 149.059692 15673.259766 149.096207 15178.299805 159.080505 61971.609375 161.059799 20432.769531 162.067596 69300.507812 163.039093 19422.949219 163.075394 26560.089844 169.064804 35474.910156 172.051895 17866.640625 175.039001 64811.121094 176.046906 13956.839844 177.018295 19041.019531 185.059906 15957.200195 187.0755 27899.140625 189.054703 12996.669922 190.0625 43192.359375 191.070297 57043.460938 195.0289 25925.369141 203.033997 116919.40625 203.070099 12531.629883 204.041794 20720.800781 205.086105 181969.0 209.080994 17054.990234 215.070404 33834.140625 218.057495 20739.949219 233.080994 81502.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013936206 PEPMASS=251.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Citrinin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936206 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936206 SCANS=2425 41.038502 15141.089844 43.0177 78273.8125 51.0229 11424.19043 53.038502 12093.769531 55.0177 16989.449219 55.0541 26186.050781 65.038498 52319.28125 67.0541 78859.796875 68.997002 44482.710938 69.033401 8934.320312 77.038498 68280.007812 78.046303 15484.669922 79.0177 52785.351562 79.0541 135300.984375 81.069801 14632.410156 83.012604 9337.459961 89.038498 13492.209961 91.0541 718627.1875 92.061897 13974.110352 93.033401 12937.160156 93.069801 63117.839844 95.049004 133084.84375 95.085403 65393.5 98.983902 27376.039062 102.046303 10572.889648 103.0541 74491.71875 104.061996 22385.230469 105.033401 19927.630859 105.044701 12458.200195 105.069801 127022.578125 106.077698 9632.80957 107.012703 55420.78125 107.049103 138905.703125 107.085503 63720.730469 109.064697 29095.369141 115.054199 290432.21875 116.061996 201451.46875 117.069801 80369.4375 119.049103 90805.320312 119.085503 156544.09375 120.056999 39666.609375 121.028397 8969.370117 121.064796 34258.089844 122.072601 15025.769531 123.080399 15642.139648 128.061996 61816.308594 129.069901 59944.191406 131.049194 19895.910156 131.085495 67417.859375 132.057007 23105.0 133.064804 62300.828125 134.072601 20801.650391 135.044098 20378.519531 135.080505 21434.900391 137.0961 8902.490234 141.069901 47798.460938 144.057007 71157.742188 145.028503 10341.879883 145.064804 28368.279297 147.044098 84183.3125 147.080505 16385.390625 147.697601 11104.040039 147.705994 8897.570312 148.051895 49750.261719 159.080505 26666.539062 161.059799 40945.28125 162.067596 48888.109375 163.039001 8903.200195 169.064896 18028.949219 172.051895 14162.94043 175.039093 85637.09375 176.046906 9044.269531 185.023499 27043.619141 189.054794 11953.769531 190.0625 13890.769531 191.070404 8895.509766 195.029007 10695.139648 203.034103 91255.4375 205.086197 41726.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013936207 PEPMASS=251.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Citrinin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936207 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936207 SCANS=2426 41.038399 23053.990234 43.0177 90946.367188 51.0228 42116.171875 53.001999 29400.859375 53.038399 22829.130859 55.017601 23838.960938 55.054001 41385.941406 65.038399 148533.859375 67.054001 90943.65625 68.996902 71032.25 77.0383 162993.171875 78.046204 45031.410156 79.017601 78686.28125 79.054001 175692.1875 89.038399 33443.800781 91.054001 1114610.5 92.061897 19605.630859 93.069702 42285.519531 95.048897 300252.9375 95.085297 24276.619141 101.038399 24404.849609 102.046204 28490.609375 103.054001 116020.109375 104.061897 38063.691406 105.033302 40097.140625 105.044601 31903.310547 105.069702 147833.1875 107.012604 28434.300781 107.049004 108641.671875 107.085403 28074.220703 109.064598 18482.039062 115.0541 618585.6875 116.061897 233246.125 117.069702 64242.199219 119.049004 141834.421875 119.085403 54276.101562 120.0569 38770.171875 121.064697 20953.230469 128.061905 101859.617188 129.033401 31255.720703 129.069794 45207.761719 131.049103 33009.171875 131.085495 20600.630859 132.0569 23120.769531 133.064697 66036.367188 141.069794 27405.609375 144.057007 48648.191406 145.064804 27987.980469 147.044006 88678.5625 148.051804 24266.179688 161.059692 37988.058594 175.039001 54518.351562 185.023407 35058.070312 203.033997 30834.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013936208 PEPMASS=251.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Citrinin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936208 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936208 SCANS=2427 51.0228 79156.96875 53.002102 29072.640625 65.038399 180650.359375 67.0541 52029.019531 68.996902 53295.109375 77.038399 144613.171875 78.046204 32994.289062 79.0177 37023.339844 79.054001 111462.671875 89.038399 53479.289062 91.0541 649172.75 93.069702 40595.859375 95.049004 189995.265625 95.085403 62232.609375 103.0541 70532.34375 105.069801 90101.882812 107.012703 32873.980469 107.049004 99934.578125 107.085403 50791.53125 115.0541 420867.4375 116.061897 125272.28125 117.069801 49375.789062 119.049103 67240.726562 119.085403 164830.78125 121.064697 28735.570312 123.080299 34674.230469 128.061996 66676.851562 129.069794 38575.558594 131.085495 75986.570312 133.064697 38265.320312 135.080399 41067.53125 137.095993 46524.789062 141.069794 36271.398438 144.057007 47056.421875 145.064804 28456.080078 147.044006 54553.808594 147.080399 107083.867188 148.051895 28283.380859 159.080505 51702.269531 161.059692 28148.419922 162.067505 47751.980469 163.075302 28928.480469 169.064697 29634.039062 175.039001 67171.257812 187.075394 34512.421875 190.0625 34945.480469 191.070297 74519.382812 195.0289 32520.160156 203.033997 106736.289062 205.085999 236029.484375 209.080902 58445.820312 215.070297 60844.371094 218.057404 33039.0 233.080994 302079.5 251.091599 53756.628906 END IONS BEGIN IONS TITLE=CCMSLIB00013936209 PEPMASS=281.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deepoxy-deoxynivalenol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(O)C[C@@]2(C)C(=C)[C@]1([H])O[C@]1([H])C=C(C)C(=O)[C@@]([H])(O)[C@]21CO INCHI=InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1 INCHIAUX=ZACLXWTWERGCLX-MDUHGFIHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936209 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936209 SCANS=2428 52.917599 14201.639648 52.919399 12067.419922 81.069702 1502.280029 93.069397 800.150024 109.064598 23995.220703 111.080299 2387.810059 137.059601 14429.889648 149.059402 1927.170044 153.054596 3005.47998 154.678299 957.349976 161.096207 833.890015 165.090698 2327.47998 171.116501 1458.599976 173.0961 873.909973 187.111496 1188.410034 189.089401 953.960022 191.106796 968.159973 199.111801 3839.340088 215.106506 9402.700195 217.121704 1536.810059 227.106506 1220.839966 233.117294 9375.849609 245.117798 1316.420044 281.138611 1509.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013936210 PEPMASS=281.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deepoxy-deoxynivalenol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(O)C[C@@]2(C)C(=C)[C@]1([H])O[C@]1([H])C=C(C)C(=O)[C@@]([H])(O)[C@]21CO INCHI=InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1 INCHIAUX=ZACLXWTWERGCLX-MDUHGFIHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936210 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936210 SCANS=2429 43.017799 1236.099976 52.917301 8990.459961 52.918999 16234.669922 69.033401 1475.160034 79.0541 1188.199951 81.069702 8516.580078 83.049004 4780.419922 93.069702 2708.060059 105.069901 1765.47998 109.064598 26915.449219 111.080399 3850.639893 119.085602 1556.089966 121.064697 1179.660034 125.059898 1236.140015 137.059601 13950.400391 143.0858 1370.449951 149.059906 1379.930054 153.054794 1882.880005 157.100693 1413.47998 161.095993 1031.560059 173.0961 1310.140015 175.075806 1247.75 191.106796 1792.089966 199.111694 1305.140015 215.107407 1756.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013936211 PEPMASS=281.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deepoxy-deoxynivalenol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(O)C[C@@]2(C)C(=C)[C@]1([H])O[C@]1([H])C=C(C)C(=O)[C@@]([H])(O)[C@]21CO INCHI=InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1 INCHIAUX=ZACLXWTWERGCLX-MDUHGFIHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936211 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936211 SCANS=2430 43.0177 3056.75 52.917702 12691.80957 52.9193 11498.120117 69.033401 2592.830078 79.054001 8355.349609 81.069702 12959.80957 83.049004 3758.199951 91.054001 4572.22998 93.069801 2806.709961 95.049004 2449.850098 105.069702 6999.220215 109.064598 19380.859375 111.080299 1210.22998 119.085503 1584.900024 121.064796 2788.870117 125.059799 1101.400024 137.059692 8787.259766 142.077301 1024.640015 143.085602 1971.640015 145.100998 1614.77002 147.6698 1678.619995 147.678604 1556.719971 147.699005 3077.51001 159.079895 1149.449951 END IONS BEGIN IONS TITLE=CCMSLIB00013936212 PEPMASS=281.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deepoxy-deoxynivalenol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(O)C[C@@]2(C)C(=C)[C@]1([H])O[C@]1([H])C=C(C)C(=O)[C@@]([H])(O)[C@]21CO INCHI=InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1 INCHIAUX=ZACLXWTWERGCLX-MDUHGFIHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936212 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936212 SCANS=2431 42.780701 555.539978 43.0177 3994.689941 52.9174 8953.280273 52.919102 15186.469727 52.9203 1605.170044 69.033302 911.0 77.038399 1207.410034 79.054001 15264.719727 81.069702 10360.469727 91.0541 12155.969727 93.069702 3119.179932 95.049004 6604.140137 105.069504 4262.149902 109.064697 8450.0 117.068802 550.080017 119.0858 936.690002 121.064796 983.460022 123.875198 544.469971 128.062103 1600.849976 129.069702 1359.920044 137.059692 1729.339966 141.069397 743.570007 142.077499 755.039978 147.666306 1351.540039 147.676102 1627.0 147.696594 1775.780029 147.706696 1517.300049 165.070496 558.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013936213 PEPMASS=281.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deepoxy-deoxynivalenol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(O)C[C@@]2(C)C(=C)[C@]1([H])O[C@]1([H])C=C(C)C(=O)[C@@]([H])(O)[C@]21CO INCHI=InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1 INCHIAUX=ZACLXWTWERGCLX-MDUHGFIHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936213 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936213 SCANS=2432 43.0177 1422.219971 52.917 1878.170044 52.918999 5064.399902 55.807201 501.98999 77.038498 2303.719971 79.0541 14863.679688 81.069702 4486.640137 91.0541 17002.179688 95.049004 11497.549805 105.069702 2969.139893 109.065002 997.840027 115.054298 1732.819946 128.062195 4382.350098 129.069901 824.609985 138.7211 563.059998 141.070206 1397.430054 147.664093 10893.030273 147.671005 1218.050049 147.6745 19618.939453 147.679993 967.450012 147.695404 19592.599609 147.704803 17409.269531 147.710602 1176.01001 147.714203 4062.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013936214 PEPMASS=281.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deepoxy-deoxynivalenol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(O)C[C@@]2(C)C(=C)[C@]1([H])O[C@]1([H])C=C(C)C(=O)[C@@]([H])(O)[C@]21CO INCHI=InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1 INCHIAUX=ZACLXWTWERGCLX-MDUHGFIHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936214 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936214 SCANS=2433 55.491901 1536.640015 75.081902 1530.819946 77.0383 3943.5 79.053902 12775.120117 91.053902 16199.25 95.048897 14169.099609 115.054199 6180.779785 128.061798 2670.0 141.069199 1734.589966 147.662994 12069.209961 147.668198 2593.570068 147.672806 22202.740234 147.679199 8422.839844 147.694794 24160.529297 147.699905 3036.679932 147.704605 25182.919922 147.710098 2357.840088 147.713806 5998.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013936215 PEPMASS=321.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycophenolic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936215 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936215 SCANS=2434 41.038399 57777.550781 43.0177 24912.070312 55.017601 84359.5 55.054001 67922.023438 65.038399 74719.703125 67.054001 148122.625 68.996803 110736.0 69.069603 67965.421875 77.038498 233180.0 79.054001 130253.507812 81.069702 89236.046875 91.0541 1018364.1875 93.069702 69744.929688 95.049004 280885.9375 95.085297 47487.070312 102.046402 37495.921875 103.0541 1101956.75 105.044601 27104.439453 105.069702 66831.546875 107.048897 98424.78125 115.054001 111823.859375 117.033501 45959.949219 117.069702 53864.050781 119.049004 27997.210938 121.028198 21746.080078 121.064697 82366.320312 123.0438 196193.59375 128.061996 23721.849609 129.069702 28180.689453 131.049103 215279.03125 131.085403 28041.339844 133.064697 22680.890625 135.0439 42964.511719 135.080399 63167.421875 141.069702 72790.3125 145.064697 59030.949219 147.0439 71013.242188 148.051697 35425.800781 149.059692 74709.453125 159.044098 1036312.625 160.051697 26246.849609 161.059601 71858.890625 163.038895 26493.660156 163.075195 30385.689453 173.059601 48147.21875 177.054703 369962.15625 179.070404 35449.238281 207.065308 46356.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013936216 PEPMASS=321.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mycophenolic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936216 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936216 SCANS=2435 51.0229 73928.257812 55.0177 67950.789062 55.054001 46238.621094 63.0229 32011.449219 65.038498 205219.65625 67.054001 114031.398438 68.996902 115883.578125 69.069603 114308.34375 77.038498 414884.09375 79.054001 117897.46875 81.069702 87232.742188 89.038399 46442.128906 91.0541 667826.625 93.069702 53968.148438 95.049004 438381.0625 95.085297 48121.789062 102.046303 55513.828125 103.0541 577106.8125 105.044601 51104.390625 105.069702 42760.328125 107.049004 73230.851562 115.0541 150952.515625 117.033501 38434.898438 117.069702 30359.929688 121.064697 40425.339844 123.0439 174226.953125 128.061905 32224.339844 131.049103 117935.3125 135.0439 26203.740234 135.080399 56342.628906 141.069702 51561.140625 145.064697 44646.601562 147.0439 69228.460938 148.051697 28089.490234 149.059601 82160.867188 159.044006 843196.1875 161.059601 112052.382812 163.038895 33598.320312 163.075302 91626.039062 173.059601 75698.578125 175.075394 34144.539062 177.054596 540504.25 177.091003 39712.5 179.070297 38093.488281 187.075302 106400.757812 189.090897 50373.449219 195.065201 57958.570312 207.065201 1217268.875 END IONS BEGIN IONS TITLE=CCMSLIB00013936217 PEPMASS=321.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycophenolic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936217 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936217 SCANS=2436 40.303799 415.850006 40.487099 661.659973 40.552799 1291.219971 41.028301 661.840027 41.510101 423.570007 41.698799 1358.51001 42.957901 1464.22998 42.966801 440.480011 43.124901 572.02002 44.769798 1461.599976 45.576599 1346.97998 45.856499 586.580017 46.173599 591.690002 46.667301 425.519989 46.968201 622.039978 47.277 437.410004 47.572201 1475.400024 48.333099 1059.109985 48.6059 444.299988 48.680199 417.730011 49.449699 392.130005 49.5956 396.200012 51.050701 397.529999 51.577 447.839996 52.332298 492.290009 52.916698 2978.889893 52.917301 12182.110352 52.917999 7664.22998 52.9189 3357.350098 52.919498 14251.709961 52.920101 1499.150024 55.596901 394.48999 55.8811 463.01001 56.436401 463.01001 56.506802 476.570007 57.172199 415.649994 58.407101 499.73999 59.363998 519.52002 60.355099 441.269989 60.5079 1407.579956 61.8969 615.859985 62.564899 597.369995 63.467602 499.679993 63.6553 472.329987 63.997398 400.390015 65.225899 418.029999 65.606697 473.059998 67.054199 4854.319824 67.238297 445.549988 67.618103 543.059998 67.819801 475.170013 67.933098 617.950012 68.026703 453.869995 69.069901 2639.129883 70.670303 480.25 71.951202 1503.280029 71.989197 474.890015 72.778297 408.089996 73.101196 630.26001 73.640503 453.980011 74.094597 444.540009 75.07 1211.630005 75.085503 515.789978 77.413399 468.299988 77.875999 446.76001 78.475502 1590.420044 79.398201 680.599976 81.069801 22953.890625 82.099602 445.429993 83.969902 1748.819946 84.019402 425.940002 84.168297 1386.880005 85.064697 4503.919922 85.489998 511.019989 87.641701 620.909973 90.710999 435.980011 92.337303 430.76001 92.556999 572.25 93.069901 2420.25 93.122704 425.140015 93.205803 425.269989 95.085403 7115.490234 97.064796 1703.089966 99.016197 474.01001 99.880898 578.390015 99.911201 488.790009 101.669197 492.329987 102.528099 618.469971 102.801498 1016.400024 105.621399 1562.880005 107.034401 450.079987 107.085297 3090.280029 109.064796 8777.089844 109.093803 489.700012 109.101196 11659.790039 109.245003 1709.420044 109.826302 428.170013 110.042 407.890015 111.117104 676.48999 113.813698 670.349976 116.3228 1050.97998 117.312698 496.929993 118.973297 1545.51001 120.701698 510.51001 121.101097 13080.839844 123.043701 1225.469971 123.116699 11651.849609 123.837303 519.48999 124.142403 564.73999 125.095901 496.350006 126.544502 456.970001 127.074799 607.530029 127.088303 415.369995 130.589096 604.159973 130.960495 651.080017 132.794296 459.850006 135.116699 28449.509766 136.757202 503.559998 138.091003 540.580017 144.563995 583.570007 145.123398 429.459991 146.851395 542.140015 149.059692 4959.189941 149.568405 462.220001 150.279495 473.350006 152.004501 450.809998 154.662094 3144.52002 159.0009 456.959991 159.045197 6616.790039 161.046494 585.659973 161.059692 4465.319824 163.075394 3379.090088 165.018204 6628.470215 165.055099 565.75 167.033905 10315.759766 167.558502 644.590027 167.838699 450.23999 170.503296 633.650024 173.134796 632.049988 175.038803 432.570007 175.0755 2287.409912 176.608002 478.369995 177.054596 23227.480469 177.0914 510.369995 179.069794 1151.869995 181.049606 2253.300049 181.598999 443.130005 187.075104 1060.430054 189.054703 4829.009766 189.090805 8906.179688 191.070007 3052.090088 191.075302 424.649994 193.049194 9780.55957 195.045197 2170.050049 195.065094 220972.296875 196.431305 501.029999 197.004196 447.790009 198.704605 473.339996 200.199203 1324.0 200.231995 459.279999 201.090607 3315.219971 202.939102 527.0 203.070297 5241.839844 203.1064 5323.759766 205.050095 515.960022 205.085602 2514.610107 205.184799 503.230011 205.469299 455.809998 206.007507 525.210022 207.065201 3304201.75 207.087402 1078.390015 209.0811 457.51001 210.999298 425.480011 215.070099 6971.120117 215.1064 1760.050049 217.0858 15522.089844 217.122498 634.349976 219.065796 4002.25 220.462204 538.609985 221.080002 3454.189941 223.060104 43329.320312 224.427399 521.789978 226.895599 467.209991 227.106506 1217.839966 228.258499 603.22998 229.085602 7430.180176 233.080597 12173.5 235.0961 1102.180054 237.366898 1618.829956 237.967697 501.269989 238.559692 436.230011 239.090698 4098.350098 244.950195 492.769989 247.096893 2497.139893 251.141098 743.940002 257.153595 18942.630859 257.410706 463.730011 259.169189 15322.620117 260.497986 493.980011 261.113495 3275.639893 267.137909 26792.390625 268.780914 528.48999 273.450104 441.559998 275.127808 1068374.875 285.112213 109738.320312 285.148499 126272.242188 288.199402 424.76001 295.076508 738.460022 296.715607 701.369995 303.122803 396247.125 303.159393 96222.820312 305.018707 670.890015 311.517212 478.290009 313.427094 452.140015 321.133209 3436015.0 321.169495 14450.280273 323.13559 1755.150024 323.947113 654.780029 END IONS BEGIN IONS TITLE=CCMSLIB00013936218 PEPMASS=321.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycophenolic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936218 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936218 SCANS=2437 40.3041 363.070007 40.457199 345.730011 41.038502 1464.0 41.141102 361.049988 41.155602 401.98999 41.2826 409.609985 41.403 372.079987 42.2183 366.040009 42.395802 366.119995 42.665401 380.570007 42.751598 411.399994 44.028702 373.720001 44.491798 413.920013 44.518101 336.589996 45.289299 362.390015 45.653099 367.130005 46.166599 499.140015 46.701 363.109985 47.090199 415.369995 48.042099 368.209991 48.232899 438.130005 48.429501 381.119995 48.695202 355.839996 48.703201 372.5 49.277302 424.980011 49.899601 367.619995 50.709702 351.529999 50.839802 350.839996 50.9739 375.070007 51.785702 407.220001 51.849701 386.440002 51.907799 343.209991 52.048 497.079987 52.904598 375.480011 52.917801 1710.72998 52.918499 1090.550049 52.920101 470.220001 53.309101 457.459991 53.6068 438.480011 53.7654 392.190002 53.9533 390.630005 53.975201 400.429993 54.4795 392.549988 55.0177 23309.779297 55.054001 6948.22998 55.054501 488.529999 55.057899 442.799988 55.083698 357.51001 55.195499 472.380005 55.276501 355.380005 55.533298 383.5 56.369499 422.209991 56.6091 376.079987 56.746498 438.940002 57.069698 847.830017 57.758202 398.950012 57.8325 492.709991 58.908501 379.23999 59.310398 386.880005 60.138401 458.140015 60.159199 375.459991 60.649601 411.339996 62.5028 404.619995 63.509201 387.410004 63.626801 370.970001 64.625999 380.720001 65.0392 427.890015 65.100502 392.040009 65.1063 381.440002 65.884903 451.309998 65.921097 454.329987 66.140701 379.820007 67.054001 32544.820312 69.069603 10631.519531 70.4562 408.399994 70.801201 404.149994 70.949097 394.23999 71.3339 444.649994 71.405197 397.829987 71.639099 445.209991 73.6819 413.0 74.270401 458.100006 74.319603 425.040009 74.345299 449.019989 74.655602 404.48999 75.135399 401.089996 75.595001 415.799988 76.121399 363.420013 77.039299 700.039978 77.943497 517.299988 79.0541 20551.980469 79.521797 356.230011 80.266701 406.76001 80.365303 390.299988 80.509399 377.51001 81.064796 5477.359863 81.069702 186803.328125 81.075401 845.059998 83.049599 411.25 83.085297 2808.51001 83.695396 339.579987 84.264801 380.160004 84.413399 415.98999 85.064598 5000.899902 85.4907 445.109985 86.394897 383.350006 86.746201 353.619995 88.396202 444.809998 91.054398 8874.089844 93.069702 28094.929688 93.075302 449.839996 93.591599 421.480011 95.049004 1977.420044 95.079697 428.359985 95.085297 42727.660156 95.645401 498.209991 97.064697 13898.450195 97.0998 570.469971 97.101303 494.170013 101.590797 453.880005 102.009201 366.730011 102.449699 379.049988 103.054199 1857.199951 103.459198 414.160004 105.069603 2163.350098 106.177696 381.070007 106.7024 389.130005 107.085403 12292.099609 107.363403 429.690002 108.264 399.670013 109.031601 438.320007 109.057098 668.950012 109.064697 78230.210938 109.100998 31891.759766 112.279602 386.029999 112.836098 457.850006 113.573502 402.579987 114.272499 546.840027 115.388298 381.73999 116.330902 413.399994 118.343399 430.299988 118.8936 363.399994 119.085297 1591.359985 119.183296 426.980011 119.403297 416.549988 119.412804 392.529999 120.272202 392.200012 120.873901 381.589996 121.100998 35864.910156 123.0438 11331.799805 123.080299 4418.720215 123.116699 15201.55957 125.0961 1267.109985 127.075302 27221.75 127.858002 463.119995 129.781799 406.5 132.118103 410.890015 133.100906 688.039978 135.080399 15580.009766 135.116592 30127.009766 137.059494 1284.369995 137.066803 397.390015 137.095993 793.299988 137.190994 374.579987 143.126495 377.269989 145.152206 487.839996 147.044296 2305.820068 147.080002 605.280029 147.917603 423.51001 148.358307 448.850006 149.059494 17343.550781 149.307999 394.850006 149.917297 386.230011 150.169495 470.480011 151.0392 1239.079956 154.662506 621.109985 154.675095 967.669983 158.179703 401.269989 159.044098 190709.75 159.058899 635.630005 160.5457 392.98999 161.059692 24590.310547 163.038803 5801.689941 163.0755 11088.129883 163.647202 443.450012 165.018295 12884.790039 165.054199 2883.620117 167.033707 10344.019531 169.7742 445.429993 173.059799 8201.320312 174.499802 395.459991 174.803894 447.910004 175.038895 26115.970703 175.075394 32765.699219 177.038101 1651.5 177.054596 168688.96875 177.072296 555.289978 177.091202 2988.459961 177.811707 480.079987 179.0336 1807.040039 179.070602 8692.589844 180.385498 407.98999 181.050095 1801.47998 181.913101 491.880005 185.095398 601.530029 187.074997 8722.839844 187.943802 383.519989 188.063599 511.089996 188.268204 403.570007 188.802307 461.269989 189.054504 17812.429688 189.072098 385.25 189.090897 13781.339844 191.034103 5169.379883 191.070496 6350.419922 192.041397 2828.040039 193.049393 27607.619141 194.325607 466.029999 195.046906 1781.709961 195.065201 534689.1875 195.696594 455.450012 196.894302 382.040009 197.059601 1824.630005 197.132401 420.170013 199.075302 3247.709961 199.839996 384.399994 201.055206 4405.319824 201.090897 16941.259766 203.070007 13704.240234 203.106506 4135.689941 205.050003 4101.029785 205.085693 2911.560059 206.327896 3054.27002 207.065201 9393229.0 207.805695 4239.52002 207.813995 503.350006 208.069397 541.289978 211.0755 7465.359863 215.070206 24231.910156 215.106705 32922.0 215.7323 420.899994 216.078506 3517.969971 216.225204 437.799988 216.729095 374.709991 217.085907 19813.529297 217.121201 661.429993 217.649796 447.670013 219.065308 44861.621094 221.080704 15229.209961 223.060303 73807.320312 225.091095 2692.23999 227.106598 1558.329956 227.956406 454.98999 229.085907 20986.109375 229.111404 392.309998 229.123703 1147.430054 231.102203 2747.48999 231.137299 1498.530029 233.080994 13848.469727 235.096802 460.329987 239.107498 7135.950195 241.123199 5366.689941 241.363007 387.640015 243.1017 4424.609863 243.1353 536.820007 247.096298 11005.230469 248.268295 473.98999 252.514893 418.470001 257.116608 3584.98999 257.153412 12800.549805 258.589508 459.179993 259.096497 28693.560547 259.170105 1254.290039 261.112213 32586.210938 261.299805 426.709991 262.762909 522.159973 267.100006 958.330017 267.138214 23618.449219 270.827606 447.720001 271.945892 402.480011 272.804688 416.130005 275.093903 878.960022 275.127991 422215.625 280.200592 445.130005 285.112396 143139.296875 285.14859 28678.230469 285.859192 446.470001 289.844208 414.059998 299.841797 381.579987 299.907288 438.390015 303.122894 108232.1875 303.159485 2436.77002 303.759186 452.820007 305.411194 477.880005 312.460785 446.75 314.232086 449.820007 318.974396 503.779999 321.133698 51162.621094 328.143402 440.040009 END IONS BEGIN IONS TITLE=CCMSLIB00013936219 PEPMASS=321.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycophenolic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936219 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936219 SCANS=2438 40.1441 340.519989 40.293098 347.399994 40.622002 354.040009 40.625401 410.019989 41.038502 5351.689941 41.187199 362.23999 41.258598 457.0 41.3591 369.619995 42.4282 340.529999 42.5504 317.570007 42.807598 382.339996 42.974701 329.070007 43.017799 2079.649902 43.2286 400.779999 43.2682 325.0 43.514301 326.320007 43.5177 341.320007 43.733299 347.619995 44.7397 342.779999 44.763302 378.679993 44.864899 337.950012 45.412701 351.299988 46.699299 328.079987 46.887699 350.390015 47.311401 342.630005 47.332298 344.640015 47.357201 348.619995 47.495201 362.910004 48.8269 362.679993 49.2444 373.309998 50.810501 360.019989 52.473801 371.130005 52.594398 338.029999 52.917198 5587.890137 52.917999 10767.660156 52.919201 8357.55957 52.919998 2089.709961 53.0387 1355.069946 53.182201 359.48999 53.285599 330.980011 53.3885 383.859985 53.467499 395.769989 53.874699 368.899994 54.417801 369.779999 54.570999 349.619995 54.6703 336.320007 54.879299 430.119995 55.015301 426.809998 55.017799 55553.730469 55.0541 26679.679688 55.066101 358.549988 55.506001 394.519989 56.1035 344.730011 56.2201 354.920013 56.773102 351.549988 58.0438 414.299988 58.7239 369.950012 58.9725 338.119995 59.172199 373.399994 59.879101 326.309998 60.071999 319.600006 62.4748 333.089996 62.804699 314.809998 63.023399 358.089996 63.7747 355.700012 64.0625 416.690002 64.322304 353.540009 64.431999 342.820007 65.038696 4962.0 66.062103 359.48999 66.987198 362.140015 67.018402 790.109985 67.050598 1930.550049 67.0541 93063.382812 67.469597 349.73999 67.7724 334.619995 67.917297 513.27002 68.997101 3862.189941 69.033401 2864.860107 69.069702 17748.589844 69.558899 358.200012 71.012398 877.090027 71.077599 395.130005 71.2136 465.76001 72.287399 354.390015 72.8554 434.380005 73.250397 371.320007 73.2659 311.380005 73.3899 387.119995 73.959198 323.290009 74.2873 332.709991 74.530701 351.829987 75.636497 325.190002 76.031197 422.769989 77.038696 15752.910156 78.618202 338.269989 79.0495 544.049988 79.0541 93162.523438 79.191902 360.410004 80.836098 367.700012 81.024498 365.51001 81.064796 1940.579956 81.069801 296897.46875 81.075401 2013.050049 81.755501 365.279999 82.108398 350.320007 83.0131 403.869995 83.049103 4528.72998 83.085297 1508.930054 83.816498 359.549988 84.1567 363.940002 84.487198 372.660004 84.865402 360.98999 85.064697 4342.899902 86.278397 434.450012 86.932999 300.079987 87.346298 353.279999 88.287903 416.950012 91.047897 687.26001 91.0541 191949.09375 91.064201 420.959991 93.069801 64652.03125 93.385902 350.660004 94.229698 381.149994 94.5112 359.950012 94.960098 446.559998 95.049004 24445.029297 95.085403 63436.808594 96.070702 417.570007 96.736603 385.839996 96.958298 386.209991 97.064697 14887.290039 97.224503 377.690002 97.940598 327.809998 98.5336 339.799988 98.767197 353.929993 99.5597 430.329987 99.915604 357.600006 102.264397 418.51001 103.0541 119303.140625 103.062302 492.519989 103.993401 402.459991 104.290398 363.429993 105.033302 752.719971 105.069901 16977.490234 107.049202 2373.23999 107.085403 20202.339844 108.551003 435.799988 109.064697 59468.789062 109.101097 25907.419922 111.043999 354.140015 113.845299 381.559998 114.630898 450.339996 117.033501 2596.689941 117.069901 416.309998 118.593201 358.730011 118.630501 432.549988 119.049103 5203.950195 119.085503 7294.299805 119.123497 359.720001 120.103897 345.130005 121.064796 7867.049805 121.101097 21577.349609 121.863098 362.940002 122.787102 368.700012 123.043999 25803.570312 123.080498 4101.680176 123.116699 3912.540039 125.095398 523.97998 126.766899 380.600006 127.075302 11929.629883 128.049301 340.440002 128.791397 379.149994 129.070007 2325.149902 130.190506 778.130005 130.275208 410.429993 131.049103 64669.308594 131.085602 2663.399902 132.956497 366.130005 133.064697 6522.459961 133.101501 3456.689941 134.951904 400.380005 135.043304 866.169983 135.069305 655.289978 135.080399 149495.1875 135.116806 14843.879883 136.188293 362.76001 137.023193 517.059998 137.059799 3062.370117 137.267105 355.429993 138.994904 380.899994 139.075394 15639.160156 140.697403 381.040009 141.069794 516.679993 144.646194 380.880005 144.829697 381.100006 145.064697 9504.870117 145.101105 485.0 145.146194 335.839996 145.460098 359.940002 147.044006 17075.779297 147.080704 3029.600098 149.059692 63000.640625 149.097107 996.330017 149.298492 391.420013 149.818298 391.480011 150.678604 484.450012 151.039001 17603.240234 151.075302 9918.450195 154.661499 1264.449951 154.676193 978.77002 155.085602 923.51001 158.496307 361.480011 158.548096 406.290009 159.044006 2549991.75 159.081299 559.789978 160.051804 1823.699951 161.059692 66941.671875 163.039093 16484.330078 163.075302 24841.039062 165.018295 18819.720703 165.054703 8072.799805 167.033798 15588.360352 167.070007 438.190002 169.0495 13596.889648 169.064301 455.929993 169.895004 407.480011 170.317093 411.26001 171.081894 452.940002 171.566895 417.399994 173.059692 21295.970703 173.097107 1414.660034 174.1026 473.829987 175.039001 48341.660156 175.058105 1642.569946 175.075394 92486.460938 175.688904 384.529999 177.054596 1487890.25 177.072403 707.369995 177.090393 1758.01001 179.070297 99108.78125 179.883804 495.269989 180.042297 895.799988 181.049301 501.709991 182.317993 443.380005 183.029099 1491.589966 183.080399 1635.849976 184.250305 372.910004 185.059296 3963.52002 185.096603 2741.919922 187.038895 417.98999 187.075394 20045.5 187.111603 6738.259766 189.054794 26071.480469 189.090897 22721.830078 189.128006 1393.439941 191.034195 4082.149902 191.070297 8970.009766 192.042404 2854.469971 192.446701 475.290009 193.049606 49963.839844 195.045502 498.519989 195.065201 328781.25 195.085098 798.47998 196.089996 370.190002 197.059906 9201.730469 197.097198 1061.369995 198.066696 511.029999 198.778 407.070007 199.075195 5977.040039 199.112 1417.680054 200.261993 398.269989 201.054901 8072.259766 201.091202 22398.490234 201.127594 396.809998 203.070404 13425.429688 203.106003 2650.72998 203.144104 1458.22998 204.476395 359.809998 204.837296 455.440002 205.049194 5909.529785 205.085602 1434.569946 206.328903 2676.080078 207.065201 6385328.0 207.806 2138.320068 208.090195 358.170013 210.066406 460.649994 211.075394 12937.049805 211.110901 987.820007 211.868301 386.799988 213.091705 1139.420044 213.125305 476.26001 214.100006 484.130005 214.906494 373.179993 215.070297 17179.669922 215.106705 67488.882812 216.078705 2537.649902 216.114807 3826.820068 217.049698 443.049988 217.086105 12577.910156 217.121399 988.469971 219.065399 24644.880859 219.635406 396.440002 221.080704 22969.050781 223.060196 36897.109375 224.083801 449.809998 225.091095 5288.859863 226.012802 398.940002 226.074905 381.829987 226.099899 2003.449951 228.076508 467.890015 229.086105 14077.389648 229.123398 446.179993 231.072998 373.619995 233.0811 9787.669922 236.244003 420.579987 236.420197 431.040009 238.099304 465.190002 238.453293 374.519989 239.106705 29747.839844 241.122498 5456.77002 243.100998 1488.619995 246.048599 440.23999 247.096893 5798.189941 252.589203 443.51001 257.117615 3784.280029 259.096008 5143.22998 261.112213 12472.719727 266.427185 473.820007 267.10141 673.580017 267.137299 1900.170044 268.489899 405.910004 270.088501 10066.799805 275.128204 13777.450195 278.459595 425.459991 281.591705 413.209991 285.112091 35252.121094 298.680115 449.959991 312.928589 393.959991 312.971588 443.910004 316.305908 463.149994 319.771606 407.359985 325.329498 411.859985 326.971008 456.049988 END IONS BEGIN IONS TITLE=CCMSLIB00013936220 PEPMASS=321.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycophenolic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936220 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936220 SCANS=2439 40.132 319.160004 40.3302 271.619995 40.5098 293.269989 40.541599 335.220001 40.737499 308.329987 40.807999 309.440002 40.829601 302.309998 40.844898 334.100006 41.038502 13049.30957 41.0886 274.609985 41.201 314.429993 41.209599 321.559998 41.290298 330.420013 41.363701 324.480011 41.438099 313.589996 41.5508 319.179993 41.920898 351.950012 41.9515 314.640015 43.017799 10191.30957 43.054199 445.26001 43.352402 298.200012 43.600201 312.410004 43.7234 286.75 43.8503 334.790009 45.041901 310.5 45.1422 417.850006 45.899601 334.869995 46.289799 311.049988 46.418098 313.100006 46.531898 352.529999 47.182999 340.48999 47.5802 334.049988 48.0313 407.910004 48.0755 368.23999 48.103199 427.170013 48.250599 318.079987 48.613998 329.980011 49.082298 389.149994 49.270199 329.329987 49.458401 353.549988 49.529099 342.950012 49.725899 335.359985 50.1628 324.25 50.176399 326.019989 50.501301 287.299988 50.656502 328.549988 50.687 434.529999 50.8437 294.420013 51.020901 331.709991 51.023201 5549.100098 51.197102 309.709991 51.218399 332.5 51.7575 404.959991 52.099098 338.679993 52.9175 11806.5 52.9189 11267.799805 52.919899 3476.149902 52.947201 308.670013 53.0023 1028.880005 53.038601 8393.490234 53.041302 379.649994 53.222099 314.100006 53.409801 303.01001 53.6647 324.290009 53.922798 323.600006 54.115101 372.600006 54.623001 330.450012 55.017799 60039.171875 55.051701 416.799988 55.0541 38912.019531 55.478298 304.950012 55.5919 333.589996 55.979698 325.809998 56.002499 372.0 56.5625 359.299988 57.069801 1843.880005 57.113701 341.540009 57.122898 372.940002 57.4501 377.670013 57.473099 332.829987 57.889198 328.859985 58.0294 325.529999 59.303299 413.049988 60.095699 313.910004 60.323002 367.809998 60.356701 342.559998 60.588799 328.910004 61.8619 345.730011 62.127701 306.880005 62.277 328.940002 62.596298 330.01001 63.0233 2827.330078 63.375702 319.809998 63.3936 318.549988 63.620701 345.130005 63.826199 327.959991 65.038597 33522.460938 65.0411 291.730011 66.305397 314.399994 66.735397 355.799988 67.018097 2749.639893 67.050598 1509.939941 67.0541 131223.734375 67.261497 378.179993 68.592201 337.290009 68.996902 18336.230469 69.000702 368.470001 69.033401 4984.72998 69.069801 12134.080078 71.012604 990.25 71.8293 377.950012 71.831299 326.649994 71.8936 323.480011 71.902 332.98999 72.969299 301.029999 74.8078 324.130005 75.015297 362.720001 76.017303 383.470001 76.660599 304.149994 77.033897 1388.02002 77.038597 168307.0 77.043701 1544.97998 77.284599 360.359985 77.769302 332.23999 78.896698 340.700012 79.049599 645.830017 79.0541 149537.734375 80.025497 337.959991 81.064697 662.080017 81.069801 237611.578125 81.075401 3592.550049 82.220398 343.339996 83.049301 2050.939941 83.6689 396.329987 85.064903 586.669983 85.580803 336.980011 88.859398 352.920013 88.912598 348.459991 89.038696 1142.130005 90.536003 334.160004 90.707001 394.029999 90.837601 333.01001 91.047997 1040.76001 91.054199 1209779.25 91.0606 1207.01001 92.348099 362.209991 93.0336 2216.290039 93.069801 75636.257812 93.448097 390.660004 95.042702 1782.420044 95.049103 122437.84375 95.085403 47663.28125 95.510597 382.170013 95.627998 375.899994 96.446198 366.790009 96.682198 335.690002 97.064796 9583.759766 97.268501 350.119995 98.102402 315.630005 98.647797 435.920013 99.769798 345.100006 100.5578 365.880005 100.577202 306.329987 102.046501 18516.859375 102.306297 314.859985 102.951302 332.350006 102.969704 341.01001 103.047096 1235.72998 103.054199 1127412.125 103.1315 326.600006 104.650597 293.970001 104.883003 367.480011 105.033501 15655.790039 105.0448 8995.049805 105.069801 50356.980469 105.297096 299.320007 106.167297 347.049988 106.613701 325.059998 107.049004 21074.330078 107.085403 20210.679688 107.781601 448.029999 107.924599 379.869995 108.057404 322.209991 108.0952 339.290009 108.976601 367.660004 109.064796 28678.589844 109.100998 8788.660156 110.535301 327.079987 111.0439 1271.790039 111.1147 360.529999 111.260597 358.079987 112.923599 335.549988 115.054199 17541.199219 115.799202 317.529999 116.061699 321.179993 116.675102 323.019989 117.033501 39318.441406 117.069801 14855.570312 117.2117 309.049988 117.568398 332.609985 119.013397 323.190002 119.049103 21778.109375 119.085503 24471.650391 119.504303 419.410004 119.638199 408.380005 121.028297 4534.029785 121.064796 62823.878906 121.100998 4078.209961 122.1063 318.459991 122.597397 320.420013 122.611801 356.380005 122.922401 379.839996 122.9785 345.399994 123.043999 32036.990234 123.080498 10293.099609 123.252602 378.959991 124.051903 2380.899902 124.756401 361.549988 125.060898 352.48999 126.007202 386.98999 126.085602 307.339996 128.062195 2872.320068 128.927094 343.019989 129.069794 10847.19043 129.593796 404.329987 130.840805 370.619995 131.038803 645.109985 131.049194 356318.40625 131.085495 8938.700195 131.4198 348.23999 133.064804 26076.550781 133.101395 1446.640015 135.044098 10330.419922 135.069504 1139.140015 135.080505 182169.609375 135.092102 594.570007 135.116699 2623.429932 136.051697 8377.269531 137.0233 1086.780029 137.040497 380.109985 137.059692 6365.209961 137.095993 385.829987 137.837006 335.299988 139.075394 32187.869141 141.069794 11905.669922 142.077499 4354.180176 143.049301 456.700012 143.085495 6058.419922 144.057205 329.5 144.143097 328.059998 144.684204 431.079987 144.697906 385.559998 145.064804 49659.980469 145.100906 1870.630005 146.370697 380.070007 147.0439 47329.429688 147.080505 6954.640137 147.808899 343.799988 148.0513 1274.25 148.542496 381.170013 149.022903 1534.920044 149.059692 132096.59375 149.095993 1118.160034 151.038803 15929.070312 151.075394 9382.820312 151.4189 380.679993 153.069901 1747.160034 154.076797 331.529999 154.413895 334.519989 154.676895 2052.840088 154.700302 362.059998 155.085495 8928.469727 156.093704 891.030029 157.064606 2539.330078 157.101303 994.789978 158.548294 2138.139893 159.044098 4890629.0 159.079605 810.330017 159.541901 2125.939941 160.051605 9157.889648 161.001205 390.959991 161.059692 73671.390625 161.095901 411.850006 162.067398 1255.099976 163.038895 19088.490234 163.075195 18874.589844 164.046997 447.339996 165.018295 14328.030273 165.054596 15908.370117 165.069504 4164.930176 165.258408 424.459991 167.033707 11060.169922 168.093506 1144.859985 169.049606 9318.280273 169.064697 4338.529785 169.101303 1659.449951 171.080399 578.150024 171.437393 361.76001 172.088394 870.809998 173.059601 31309.5 173.095795 5033.310059 173.455505 324.640015 174.067307 423.429993 174.104202 910.97998 175.038895 33081.441406 175.054504 527.419983 175.075394 65710.007812 176.046707 494.850006 177.054703 2261696.5 178.079605 391.269989 179.035599 361.160004 179.053604 1174.329956 179.070297 168267.0625 179.087402 4558.290039 180.041504 8424.879883 181.063797 805.789978 183.029099 1727.599976 183.081299 2030.079956 184.089401 488.279999 185.059601 2851.550049 185.095993 15106.389648 186.066803 434.119995 187.039795 1474.959961 187.075302 13036.5 187.111404 1874.069946 187.6922 369.329987 188.118896 964.789978 189.054703 17182.689453 189.090897 11844.599609 189.205902 366.25 190.9366 372.859985 191.070694 6719.990234 192.042007 3734.719971 193.049606 37877.859375 193.099106 372.049988 195.065201 111616.851562 196.088104 4245.629883 196.193695 361.420013 197.059402 9880.519531 197.096893 342.98999 198.067596 993.98999 199.075699 3292.26001 200.082993 5029.839844 201.054794 2724.120117 201.091003 9928.780273 201.132904 350.190002 202.098602 355.950012 203.070801 6824.640137 207.065201 1488489.25 207.087402 711.289978 208.425507 348.109985 210.067001 506.690002 211.075394 11014.040039 213.054199 416.619995 213.092194 408.809998 213.398804 388.859985 214.060394 944.140015 214.098007 840.320007 215.070404 7380.669922 215.106796 27096.980469 216.115005 1139.439941 217.085495 1462.219971 219.065002 3791.51001 220.902405 343.679993 221.080902 8185.600098 221.263306 368.309998 223.059097 2500.330078 224.082794 4751.470215 225.091705 971.570007 226.981705 444.040009 229.085495 947.429993 235.061005 380.290009 237.090393 407.700012 239.106598 12062.179688 241.085693 5619.75 243.222 353.609985 245.1633 345.209991 249.458298 417.290009 249.842606 334.779999 250.653397 359.720001 252.515106 327.380005 252.967606 390.730011 254.569397 395.820007 255.063797 2378.129883 255.206802 345.570007 257.4935 434.829987 258.628601 350.820007 260.592285 382.980011 261.116699 387.200012 270.088806 5078.25 275.638794 423.959991 278.210785 408.429993 281.241089 354.51001 285.110199 523.429993 292.260498 392.73999 303.453186 353.76001 304.415314 354.070007 304.746399 348.720001 307.534607 416.369995 314.480713 423.440002 END IONS BEGIN IONS TITLE=CCMSLIB00013936221 PEPMASS=321.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycophenolic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ 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135.080399 35066.941406 136.051804 64869.160156 136.372894 383.690002 138.741394 416.480011 139.053406 514.51001 139.074997 2282.73999 140.869797 387.220001 141.069794 36106.410156 142.077698 13318.509766 142.202698 427.290009 143.049103 1939.030029 143.085495 6219.990234 144.0569 6055.899902 144.362793 418.730011 145.064804 63487.371094 146.418198 405.640015 147.044006 33795.210938 148.0513 431.040009 149.059692 60492.851562 151.038803 4364.209961 152.062103 13121.519531 152.186203 394.450012 153.069702 25727.060547 154.077698 4942.700195 154.663696 467.630005 154.677597 429.089996 155.085693 9905.5 157.064896 8228.040039 158.072495 3857.360107 159.044098 997278.4375 159.0811 586.75 160.052094 16659.830078 161.059692 24651.449219 163.038895 24898.949219 164.0466 930.219971 164.851303 413.529999 165.017502 576.400024 165.055206 3150.050049 165.069901 17347.910156 167.085205 4097.089844 167.1996 577.859985 168.057297 2105.820068 168.094406 482.869995 169.064499 5778.870117 169.099792 422.420013 169.721405 421.660004 170.874802 407.179993 171.080505 8151.560059 172.087296 800.059998 173.059494 13849.839844 173.095596 791.609985 174.067093 2069.77002 174.559204 373.529999 175.0392 3305.179932 175.075699 7141.540039 177.038101 815.909973 177.054703 262601.03125 177.072296 3571.090088 178.077698 2259.27002 178.628998 421.929993 179.070297 36982.199219 181.064697 10441.25 183.081207 952.880005 184.605103 372.600006 185.059799 1646.030029 185.095901 2977.969971 185.421204 392.519989 186.067596 685.469971 187.075607 1130.170044 189.055099 408.040009 195.080597 3218.040039 197.060196 2548.5 198.717407 382.809998 199.075806 1306.47998 200.083405 685.27002 202.153595 371.320007 202.635498 460.920013 204.192505 471.26001 207.065506 3225.679932 210.069702 463.880005 213.091202 394.809998 214.478104 362.549988 215.679901 349.350006 216.498398 351.890015 218.534698 421.950012 219.376099 407.950012 226.151306 371.26001 227.038498 395.070007 229.946304 357.470001 234.791397 413.480011 247.538406 356.790009 249.029907 403.700012 259.492188 437.73999 259.654907 356.910004 280.676697 462.230011 284.442291 360.570007 288.794495 431.970001 292.110504 402.549988 293.001404 402.26001 296.163086 398.529999 296.628693 413.850006 299.680511 402.119995 306.0448 481.160004 307.702087 391.059998 307.732788 380.890015 310.182495 376.149994 311.446289 436.01001 316.283295 356.850006 319.498688 437.079987 321.531891 433.070007 325.641815 371.089996 328.408997 465.980011 END IONS BEGIN IONS TITLE=CCMSLIB00013936222 PEPMASS=325.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sterigmatocystin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C(=O)C3=C(O)C=CC=C3OC2=C2C3C=COC3OC2=C1 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3 INCHIAUX=UTSVPXMQSFGQTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936222 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936222 SCANS=2441 42.3508 280.359985 42.451599 399.519989 43.343601 466.410004 44.422001 351.549988 44.765202 293.75 45.628502 362.549988 45.760601 625.619995 46.930099 354.779999 48.279598 324.799988 50.407501 371.089996 50.859402 273.209991 52.917599 17158.380859 52.9193 14944.030273 52.9207 1100.310059 56.919998 288.059998 62.280499 392.329987 73.342499 316.230011 77.3041 326.459991 77.888397 419.730011 80.744904 371.149994 81.3937 677.02002 86.497597 278.640015 87.701797 267.23999 88.897903 536.700012 90.932503 295.329987 95.144203 313.399994 96.616898 380.269989 110.244598 650.049988 110.622002 272.899994 114.191803 311.850006 116.871498 592.01001 122.813202 275.809998 140.346893 260.519989 142.676407 348.369995 154.662704 1196.050049 154.675903 910.119995 164.157898 324.48999 199.187103 656.039978 212.890503 423.399994 216.686798 627.429993 221.847198 327.600006 237.112595 1834.609985 253.372803 286.910004 255.802307 670.349976 268.535309 347.140015 269.139709 267.890015 281.045013 1367.849976 286.927307 666.830017 294.512207 323.329987 297.075592 1298.430054 306.437805 368.929993 310.047394 16488.390625 322.098511 255.75 325.070709 1210676.125 331.610107 308.720001 END IONS BEGIN IONS TITLE=CCMSLIB00013936223 PEPMASS=325.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sterigmatocystin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C(=O)C3=C(O)C=CC=C3OC2=C2C3C=COC3OC2=C1 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3 INCHIAUX=UTSVPXMQSFGQTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936223 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936223 SCANS=2442 52.916801 798.5 52.918598 4254.839844 154.662292 963.219971 154.677994 829.140015 161.095993 334.160004 209.117203 3372.149902 237.112701 1012.090027 254.057205 1030.530029 281.044891 39034.789062 282.052307 28458.75 283.059692 571.409973 293.044891 3394.320068 296.068115 3847.419922 297.075897 41620.949219 309.040009 397.589996 310.047302 306307.75 325.070709 515846.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013936224 PEPMASS=325.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sterigmatocystin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C(=O)C3=C(O)C=CC=C3OC2=C2C3C=COC3OC2=C1 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3 INCHIAUX=UTSVPXMQSFGQTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936224 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936224 SCANS=2443 52.9179 17935.5 52.919498 9363.950195 57.069599 722.049988 111.0439 530.210022 136.015793 495.179993 137.0233 1048.27002 147.0439 1088.689941 154.662598 1030.810059 154.676605 1124.439941 174.031097 2314.550049 209.117096 1530.930054 212.0466 964.01001 213.054398 458.5 226.0625 6726.200195 227.069504 681.820007 228.041504 14483.320312 236.047394 493.0 237.054504 1824.01001 240.042007 3158.070068 241.049103 2128.73999 253.049606 11786.839844 254.057404 31951.970703 255.064804 1185.369995 265.049591 7315.319824 268.036713 4857.180176 269.0802 568.570007 281.044495 407633.84375 282.052399 120296.578125 283.060394 557.719971 293.045013 3915.060059 296.067596 806.030029 297.075989 21627.050781 309.039886 24979.220703 310.047394 466250.46875 325.070892 56433.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013936225 PEPMASS=325.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sterigmatocystin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C(=O)C3=C(O)C=CC=C3OC2=C2C3C=COC3OC2=C1 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3 INCHIAUX=UTSVPXMQSFGQTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936225 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936225 SCANS=2444 52.917702 15753.75 52.919201 11696.299805 121.028397 1731.73999 136.015594 1924.589966 137.023193 9090.25 141.069794 4687.930176 146.035995 3198.98999 147.044006 3894.800049 152.062195 1756.109985 169.064697 6841.740234 174.031097 4797.709961 175.039001 2550.439941 181.064606 3386.179932 184.051895 2293.120117 189.018097 2891.209961 197.059692 16475.789062 198.067505 3233.47998 200.046707 4438.080078 208.051697 2341.389893 209.059998 1637.849976 212.046707 9511.129883 225.054596 21672.689453 226.062393 33254.910156 228.041595 57885.820312 236.046906 2684.669922 237.054703 8109.879883 239.033997 3146.090088 240.041702 8917.040039 241.049301 5298.990234 253.049606 90297.929688 254.057404 69608.6875 265.049591 15820.299805 268.036499 4541.879883 281.044495 779793.4375 282.052307 64661.921875 293.044312 1880.680054 309.039398 29947.150391 310.047302 88375.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013936226 PEPMASS=325.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sterigmatocystin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C(=O)C3=C(O)C=CC=C3OC2=C2C3C=COC3OC2=C1 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3 INCHIAUX=UTSVPXMQSFGQTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936226 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936226 SCANS=2445 52.917801 17516.859375 52.919399 11385.299805 89.038498 10807.429688 95.012604 5618.97998 103.0177 12673.519531 105.033401 6400.930176 108.0205 8940.629883 115.0541 21544.199219 117.033401 26633.359375 118.041298 5879.830078 121.028297 7103.399902 128.061905 7738.950195 137.0233 35920.109375 141.069794 90980.289062 145.028397 17498.480469 146.036194 6342.430176 147.044006 5274.629883 151.054092 7898.319824 152.061996 19591.679688 153.069794 6859.02002 155.048996 7197.919922 161.023193 8250.480469 168.0569 8578.959961 169.064697 81437.007812 179.049103 20349.320312 180.0569 6822.149902 181.064697 15137.280273 184.051804 7896.069824 189.018204 46578.550781 196.051895 9709.049805 197.059692 127910.90625 198.067505 6374.299805 200.046707 30301.220703 207.044296 8850.349609 208.051895 8082.700195 209.059799 4940.850098 211.038895 5465.649902 212.046799 13327.0 225.054596 119825.476562 226.062393 41078.921875 228.041702 63181.300781 235.039093 7420.220215 237.054703 11724.320312 239.033798 8955.620117 241.049606 6304.759766 253.049606 199287.390625 254.057404 41712.011719 265.0495 12766.580078 281.044403 600974.4375 282.052185 11540.389648 309.03949 5479.689941 END IONS BEGIN IONS TITLE=CCMSLIB00013936227 PEPMASS=325.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sterigmatocystin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C(=O)C3=C(O)C=CC=C3OC2=C2C3C=COC3OC2=C1 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3 INCHIAUX=UTSVPXMQSFGQTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936227 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936227 SCANS=2446 52.917702 16165.469727 52.9193 11972.450195 65.038399 11829.589844 89.038399 67752.382812 92.025497 11458.5 95.012604 13853.269531 103.0177 46691.96875 105.033401 29360.679688 108.020401 18966.990234 115.0541 170989.25 117.033302 62636.820312 121.028297 27480.449219 128.061905 20791.849609 129.033401 11837.05957 133.028305 21743.359375 137.023193 56627.5 139.054199 12700.25 141.069702 300375.59375 145.028305 43906.429688 151.039093 11188.790039 151.054092 38115.238281 152.061996 60822.269531 153.069794 11652.660156 155.048996 24420.419922 157.028305 13633.209961 161.023193 27555.179688 168.057007 38453.480469 169.064697 191109.703125 171.044006 11519.040039 179.049103 76302.046875 180.057007 10841.080078 181.064697 22967.070312 189.018204 113692.976562 196.051804 36023.789062 197.059692 227430.765625 200.046707 47139.5 207.041397 24618.689453 211.039001 10578.790039 224.046799 13387.80957 225.054596 140679.078125 226.062393 15562.280273 228.041702 26102.939453 235.039001 11387.900391 253.049606 127421.4375 281.044495 198686.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013936228 PEPMASS=325.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sterigmatocystin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C2C(=O)C3=C(O)C=CC=C3OC2=C2C3C=COC3OC2=C1 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3 INCHIAUX=UTSVPXMQSFGQTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936228 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936228 SCANS=2447 63.0228 21782.460938 65.038498 15792.679688 77.038498 27586.269531 89.038498 75019.757812 95.049103 16211.370117 103.017799 22472.880859 105.033401 33436.089844 108.0205 12633.389648 115.054199 255672.796875 117.033401 18704.699219 121.028397 19372.099609 126.046402 15280.219727 127.054199 11812.259766 133.028397 17120.490234 137.0233 27566.330078 139.054199 32586.359375 140.061996 12320.110352 141.069794 108714.578125 145.028397 19199.019531 150.046402 46310.96875 151.054306 41600.980469 152.061996 45067.328125 161.0233 14432.55957 168.057007 40176.378906 169.064804 84376.101562 179.049103 39539.0 189.018295 41373.878906 196.051895 25363.009766 197.059799 86972.046875 200.046799 18048.320312 225.054703 77905.671875 226.0625 28462.669922 228.041702 49098.160156 253.049698 160756.03125 254.057495 56749.460938 265.049591 18421.119141 281.044495 1001232.0 282.052399 109911.0625 297.075897 17837.589844 309.039703 36743.25 310.047394 500893.1875 325.070801 60649.121094 END IONS BEGIN IONS TITLE=CCMSLIB00013936236 PEPMASS=355.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fusarenon-X_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1 INCHI=InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1 INCHIAUX=XGCUCFKWVIWWNW-ASESAZNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936236 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936236 SCANS=2455 52.917599 11649.929688 52.919201 16717.839844 99.0438 12854.620117 123.043999 3270.120117 125.059502 5519.97998 137.059494 53510.0 147.080307 3031.560059 153.054596 3495.52002 154.662399 1957.619995 161.059494 2443.800049 163.075195 6506.089844 165.091003 10923.80957 175.075302 54145.898438 177.091003 17125.580078 189.091003 8363.660156 191.070206 7653.72998 193.085999 6997.319824 201.091003 15519.629883 203.1064 1835.180054 205.085999 41090.480469 213.091003 4872.140137 217.085999 17825.390625 219.101593 7656.720215 223.096497 2381.110107 229.086105 40209.839844 231.101593 10477.040039 247.096695 48087.859375 259.096802 12915.330078 277.107208 16474.449219 295.117401 5262.700195 337.128693 3895.639893 355.139191 8266.44043 END IONS BEGIN IONS TITLE=CCMSLIB00013936237 PEPMASS=355.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fusarenon-X_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1 INCHI=InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1 INCHIAUX=XGCUCFKWVIWWNW-ASESAZNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936237 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936237 SCANS=2456 43.0177 7658.339844 52.917099 9757.879883 52.9188 12971.44043 52.920101 4936.810059 71.049004 3577.030029 99.0438 18201.75 107.048798 3463.580078 109.064598 7328.049805 123.0438 12408.519531 125.059601 14899.769531 137.059601 94938.3125 147.080399 15570.879883 149.059692 6129.529785 153.054596 5423.240234 159.080399 15864.849609 161.059601 7482.970215 163.075302 17298.169922 165.091003 23591.539062 173.096207 8808.240234 175.075394 76678.4375 177.091003 31650.25 185.096207 5326.209961 187.075394 9300.469727 189.091003 16038.070312 191.070206 9683.839844 201.091095 34263.371094 205.085999 37919.011719 213.091293 6398.450195 217.086105 14230.179688 219.101807 5213.290039 229.086105 39319.46875 231.101593 3368.429932 247.096802 14254.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013936238 PEPMASS=355.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fusarenon-X_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1 INCHI=InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1 INCHIAUX=XGCUCFKWVIWWNW-ASESAZNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936238 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936238 SCANS=2457 43.0177 18823.720703 52.917301 10641.459961 52.918499 10391.790039 52.919498 7297.720215 79.053902 4007.120117 91.0541 4074.530029 95.048897 6608.939941 99.0439 9406.469727 107.049004 8163.410156 109.064598 15748.099609 119.085403 16858.060547 121.064697 15071.450195 123.0438 11993.919922 125.059502 13461.419922 131.085403 14331.700195 135.0802 8056.75 137.059601 107731.242188 145.100998 8670.070312 147.080307 20834.119141 149.059799 4304.529785 149.095993 5784.549805 155.085297 4357.990234 159.080307 30330.439453 161.059692 10410.580078 163.075195 13622.910156 165.090897 6466.189941 173.0961 12690.570312 175.075394 73244.953125 177.090897 15441.450195 183.080505 3880.689941 187.075302 13893.429688 189.091003 12308.429688 201.091003 24604.419922 205.085907 12419.980469 211.075104 3932.360107 229.086197 11163.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013936239 PEPMASS=355.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fusarenon-X_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1 INCHI=InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1 INCHIAUX=XGCUCFKWVIWWNW-ASESAZNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936239 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936239 SCANS=2458 43.0177 23918.939453 52.917198 8534.089844 52.918301 11908.040039 52.919498 9460.969727 67.054001 4893.439941 69.033302 6704.189941 79.054001 14430.280273 81.069702 10099.679688 91.054001 30734.490234 95.049004 12445.110352 105.069702 13662.120117 107.049004 9448.179688 109.064598 21050.939453 115.0541 4425.810059 117.069702 11021.009766 119.085403 24515.5 121.064697 22131.279297 123.0439 7124.75 125.059601 6394.560059 128.061996 5401.72998 129.069794 10316.860352 131.085297 21199.529297 133.064804 3186.22998 135.080307 10249.080078 137.059601 87506.4375 141.069595 3544.98999 143.085693 4427.450195 145.064804 7643.149902 145.101105 6671.72998 147.080307 16139.240234 155.085602 6064.560059 158.072693 11128.290039 159.080399 26032.560547 161.059692 10080.139648 163.0755 3928.850098 173.0961 4562.169922 175.075394 56793.441406 187.075394 8349.070312 201.091003 6375.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013936240 PEPMASS=355.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fusarenon-X_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1 INCHI=InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1 INCHIAUX=XGCUCFKWVIWWNW-ASESAZNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936240 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936240 SCANS=2459 41.038399 3271.22998 43.0177 27726.910156 52.9175 13221.480469 52.919102 15269.610352 67.054001 6357.339844 69.033302 7926.279785 77.0383 5528.620117 79.054001 24345.189453 81.069603 14664.540039 91.054001 70402.117188 95.048897 20918.699219 103.053902 4786.709961 105.069702 23137.699219 107.048798 10744.049805 109.064598 21318.039062 115.054001 20661.25 116.061897 8367.240234 117.069702 20299.859375 119.085403 21782.099609 121.064598 22489.169922 128.061905 16869.509766 129.069702 17551.550781 130.077393 3318.23999 131.085403 14879.679688 132.056702 6067.109863 135.0802 4819.089844 137.059494 52949.71875 141.069702 8239.320312 142.077805 3885.699951 144.056793 7251.859863 145.064606 9604.370117 147.0802 6130.720215 158.072403 13327.629883 159.080399 10273.620117 160.051804 4380.950195 161.059494 7200.589844 175.075302 25667.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013936241 PEPMASS=355.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fusarenon-X_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1 INCHI=InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1 INCHIAUX=XGCUCFKWVIWWNW-ASESAZNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936241 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936241 SCANS=2460 41.038502 3879.030029 43.0177 28050.310547 52.9174 11878.849609 52.918499 9307.679688 52.919601 8771.110352 53.038399 2758.669922 55.0177 3197.610107 65.038399 11350.139648 67.054001 6746.009766 69.033302 6162.939941 77.038399 12983.379883 79.054001 31745.419922 81.069603 10999.269531 91.0485 2126.01001 91.054001 99805.46875 93.069801 3354.73999 95.048897 32830.929688 103.054001 12625.719727 104.061798 2255.649902 105.069702 22615.25 107.049004 8938.179688 109.064697 12719.349609 115.054001 42175.089844 116.061897 14771.629883 117.069603 18364.039062 119.085403 9083.639648 121.064598 14260.5 128.061905 28978.619141 129.069702 17579.419922 130.077499 3285.939941 131.048996 8040.919922 131.085297 4048.209961 132.0569 7471.799805 137.059601 20895.039062 141.069702 8763.230469 144.0569 7950.330078 145.064606 10692.179688 157.064606 3639.840088 158.072601 5600.629883 160.051697 4064.330078 161.059601 3440.949951 175.075195 5758.279785 END IONS BEGIN IONS TITLE=CCMSLIB00013936242 PEPMASS=355.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fusarenon-X_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1 INCHI=InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1 INCHIAUX=XGCUCFKWVIWWNW-ASESAZNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936242 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936242 SCANS=2461 65.038399 8118.680176 67.054001 2740.360107 69.033302 2869.899902 77.0383 12066.360352 79.053902 16728.929688 81.069603 5250.910156 91.053902 56685.160156 95.048897 23637.919922 103.053902 6408.950195 105.069702 11743.950195 107.048897 7211.759766 109.064598 12249.139648 115.054001 31559.310547 116.061798 5735.740234 117.069702 8991.009766 119.085297 13349.69043 121.064499 12677.860352 123.0439 3697.419922 125.059601 4080.870117 128.061905 19689.25 129.069702 11113.769531 131.048904 4507.640137 131.085297 9760.589844 135.080307 3099.909912 137.059494 61969.261719 141.069397 4985.629883 144.056793 2577.219971 145.064697 8552.719727 147.080307 10415.69043 147.663101 6819.899902 147.6698 19829.429688 147.677902 21640.179688 147.698898 29873.140625 147.709 16007.219727 158.072495 7489.680176 159.0802 17882.0 161.059601 6754.299805 163.075104 4376.390137 173.095993 3588.889893 175.075302 50532.851562 177.090698 6204.399902 187.075302 8396.679688 189.091003 5374.200195 201.090897 15870.610352 205.0858 7814.52002 211.0755 3059.5 229.085999 7323.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013936243 PEPMASS=484.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycotoxin T-2_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 INCHIAUX=BXFOFFBJRFZBQZ-QYWOHJEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936243 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936243 SCANS=2462 105.069801 158015.15625 125.059601 58124.210938 143.085495 46323.160156 145.101196 58098.550781 157.101105 101547.367188 159.116806 58105.980469 169.101196 240694.5625 171.116806 72829.5625 173.0961 87290.070312 185.0961 860029.0 187.111694 159021.015625 197.0961 494837.09375 199.111801 133308.046875 203.106705 163093.828125 215.106705 826696.875 227.106796 155164.578125 233.117203 129892.679688 245.117401 364615.0625 257.11731 188033.546875 275.127808 72674.453125 305.138611 391586.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013936244 PEPMASS=484.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycotoxin T-2_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 INCHIAUX=BXFOFFBJRFZBQZ-QYWOHJEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936244 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936244 SCANS=2463 43.017799 32340.519531 57.069801 32729.460938 93.069801 45568.421875 95.049103 67475.40625 105.069801 229544.359375 119.049103 50828.371094 121.064796 94743.671875 123.043999 49358.761719 125.0597 70305.859375 141.054596 37957.578125 143.085495 106855.078125 145.101196 112604.4375 147.116806 33157.640625 157.101196 169179.65625 159.080505 50733.25 159.116898 120535.953125 161.0961 38925.261719 169.101196 370196.5 171.116806 123336.46875 173.0961 120235.25 181.101196 62066.71875 185.0961 737350.125 187.111694 239824.125 197.0961 368702.8125 199.111801 167057.703125 203.106705 168491.109375 209.096207 30061.589844 215.106705 553459.5 227.106796 79435.898438 233.117294 72743.796875 245.117401 127688.601562 305.138489 33988.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013936245 PEPMASS=484.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycotoxin T-2_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 INCHIAUX=BXFOFFBJRFZBQZ-QYWOHJEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936245 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936245 SCANS=2464 43.0177 97311.382812 55.0177 36196.570312 57.069698 57752.949219 67.0541 54186.210938 79.0541 58880.160156 83.049004 29057.839844 91.0541 74883.859375 93.069702 105125.921875 95.049004 141414.546875 97.064697 55616.71875 105.069801 489442.46875 107.049004 34370.910156 109.064697 39194.769531 117.069801 55946.859375 119.049103 78346.1875 119.085403 73722.617188 121.064697 140696.6875 123.0439 74862.601562 125.059601 31770.119141 128.061996 72532.21875 129.069794 106257.640625 130.077606 24427.300781 131.085403 113477.679688 133.101105 35124.78125 141.069794 116163.101562 142.077698 275215.90625 143.085495 198747.3125 144.093201 32920.71875 145.064804 45147.890625 145.101105 164590.203125 147.080399 26710.640625 153.069794 36013.121094 154.077698 224939.0 155.085495 62317.429688 156.093307 112555.796875 157.101105 232265.453125 158.072601 44807.148438 159.080399 75441.742188 159.116806 123792.8125 161.0961 39740.53125 165.069901 27905.589844 166.077698 44356.019531 167.085602 41071.140625 169.101105 323675.0 171.080505 27956.150391 171.116806 42259.148438 172.088303 46404.460938 173.095993 79339.0625 179.085602 35658.558594 181.101105 26633.480469 182.072601 72111.867188 185.0961 277964.5 187.111694 77672.742188 197.0961 77860.382812 199.111801 28686.539062 215.106705 66946.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013936246 PEPMASS=484.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycotoxin T-2_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 INCHIAUX=BXFOFFBJRFZBQZ-QYWOHJEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936246 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936246 SCANS=2465 43.0177 111521.0 55.0177 39212.480469 57.069698 61263.761719 67.054001 80149.257812 77.038399 44386.28125 79.054001 88891.5 91.054001 167976.34375 93.069702 107386.960938 95.048897 168754.875 97.064598 44322.871094 103.054001 29611.230469 105.069702 586519.625 109.064598 37983.171875 115.0541 55126.179688 117.069702 84063.867188 119.049004 64572.378906 119.085403 83758.5625 121.064697 120654.898438 123.0439 51525.351562 128.061905 161424.015625 129.069702 178251.5 130.077606 51994.800781 131.085403 120650.320312 133.101105 29845.480469 141.069794 202223.40625 142.077606 440141.78125 143.085403 156556.390625 144.093201 45107.609375 145.064804 50279.75 145.101105 116393.929688 152.061996 29110.519531 153.069794 102603.75 154.077606 291217.9375 155.085403 64961.75 156.093307 99616.46875 157.101105 130392.898438 158.072601 67904.640625 159.080399 56294.519531 159.116806 54419.949219 165.069794 54179.628906 166.077606 44308.25 167.085495 40700.691406 169.101105 169726.21875 172.088196 47681.609375 173.0961 33745.328125 182.072601 73400.351562 185.0961 106214.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936247 PEPMASS=484.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycotoxin T-2_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 INCHIAUX=BXFOFFBJRFZBQZ-QYWOHJEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936247 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936247 SCANS=2466 43.017601 140903.28125 55.017601 44426.988281 57.069599 60000.078125 67.053902 93642.570312 77.0383 92680.1875 79.053902 138578.84375 91.054001 309874.71875 93.069603 96460.671875 95.048897 244911.125 103.054001 67139.8125 105.069603 668714.0625 115.054001 144061.03125 117.069702 103816.070312 119.049004 45668.46875 119.085403 86873.898438 121.064598 93184.320312 128.061905 294519.15625 129.069702 267487.0 130.077606 79254.882812 131.085403 96598.960938 141.069794 345601.3125 142.077606 520203.3125 143.085403 110680.898438 144.093201 42477.308594 145.064697 63681.550781 145.101105 63023.460938 152.061996 64158.300781 153.069794 231269.9375 154.077698 278328.125 155.085495 67710.796875 156.093307 63703.171875 157.101105 52355.480469 158.072601 71480.820312 159.080399 40601.351562 165.069901 87545.78125 169.101196 71867.039062 182.072693 50999.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013936248 PEPMASS=484.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mycotoxin T-2_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 INCHIAUX=BXFOFFBJRFZBQZ-QYWOHJEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936248 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936248 SCANS=2467 67.0541 57976.53125 77.038498 79068.109375 79.0541 94249.570312 91.0541 190487.265625 93.069801 97629.828125 95.049004 192491.421875 97.064697 47644.839844 103.0541 47131.929688 105.069801 572067.875 107.049004 32709.580078 109.064697 40958.441406 115.054199 113250.859375 117.069801 75872.367188 119.049103 78443.523438 119.085503 80521.851562 121.064796 143588.875 123.043999 66008.59375 125.0597 41825.949219 128.061996 219211.703125 129.069794 200292.4375 130.077698 49974.261719 131.085495 110569.382812 133.101105 33435.019531 141.069794 307672.09375 142.077698 413071.9375 143.085495 215847.953125 144.093307 37119.28125 145.064804 76347.460938 145.101105 169741.265625 152.061996 55123.738281 153.069794 195948.15625 154.077698 289550.53125 155.085495 86244.117188 156.093307 111542.648438 157.064697 36223.789062 157.101105 253654.1875 158.072601 65566.046875 159.080399 93173.46875 159.116806 144270.3125 161.0961 51027.941406 165.069901 84932.789062 166.077606 53947.808594 167.085495 50701.648438 169.101105 437434.09375 171.080505 50747.851562 171.116806 88009.679688 172.088196 54258.808594 173.095993 129367.53125 179.085495 46709.539062 181.064697 38379.230469 181.101105 54080.621094 182.072601 91230.0625 185.095993 564958.4375 187.111694 188762.59375 197.0961 245382.375 199.111694 105941.46875 203.106598 97801.578125 215.106705 365365.84375 227.106796 47929.800781 233.117203 40972.761719 245.117294 86346.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013936249 PEPMASS=484.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mycotoxin T-2_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 INCHIAUX=BXFOFFBJRFZBQZ-QYWOHJEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936249 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936249 SCANS=2468 40.310398 405.829987 40.560902 390.040009 40.933498 382.910004 41.038502 12269.150391 41.059399 413.359985 41.090801 396.23999 42.565399 342.220001 42.791199 445.140015 42.930401 372.149994 43.015999 590.140015 43.0177 125678.960938 43.748798 453.579987 43.864498 368.980011 43.997299 387.299988 44.019299 397.589996 44.5355 385.549988 45.033501 1025.810059 45.779301 365.48999 45.838501 392.470001 45.8946 408.799988 45.9226 363.850006 46.2967 447.660004 46.673599 365.839996 46.850399 392.350006 47.422699 410.929993 47.5145 399.320007 47.575401 382.709991 49.0205 388.23999 49.348 445.869995 49.491299 423.869995 50.207699 425.26001 50.296101 372.459991 50.5746 388.559998 51.806999 403.140015 52.170502 414.0 52.422901 402.190002 52.916901 4643.580078 52.9174 925.900024 52.918098 14433.589844 52.918999 7823.279785 52.9198 5285.779785 52.920399 1718.709961 53.038502 2876.800049 53.220901 410.25 53.654598 401.059998 53.719299 429.579987 54.0746 447.079987 54.978298 420.600006 55.0177 45922.210938 55.020302 705.869995 55.054199 9805.419922 55.556599 402.910004 55.567101 406.809998 57.012199 437.0 57.033401 16823.519531 57.067001 2090.709961 57.069698 89992.257812 57.478401 421.799988 58.400501 403.170013 58.417198 453.390015 58.718399 405.769989 62.528801 367.140015 63.635399 368.140015 65.038597 4029.919922 65.334999 441.809998 65.355003 415.970001 65.7798 386.779999 67.051102 438.850006 67.0541 53255.859375 67.114601 395.98999 67.871498 408.390015 68.106102 430.100006 68.211998 446.850006 68.406502 372.26001 68.997002 11481.730469 69.033302 31462.019531 69.069801 465.440002 69.193703 415.399994 69.568802 348.859985 69.7276 419.549988 69.982101 458.980011 71.012604 28902.199219 71.048897 5350.25 71.9729 487.470001 72.7155 422.279999 73.028297 1177.599976 73.040398 417.929993 73.805 416.829987 73.9189 381.529999 74.184097 430.640015 74.540001 428.320007 74.956596 466.140015 75.0438 484.450012 75.0895 434.48999 77.038597 15457.700195 77.263802 430.220001 77.589203 447.01001 78.780701 419.790009 79.0541 56382.859375 80.7817 399.179993 81.033302 2923.530029 81.069801 21199.769531 81.571999 472.279999 82.058098 397.720001 82.5681 396.910004 83.012703 2007.209961 83.049004 48976.078125 83.307999 499.049988 85.028198 22182.300781 85.033203 391.779999 85.064598 18285.949219 85.730698 388.570007 85.893501 403.339996 87.739098 446.309998 87.7808 370.589996 87.9356 398.040009 91.0541 49593.109375 91.839302 403.720001 91.9925 446.23999 93.063301 1374.209961 93.069702 159444.09375 93.745903 459.019989 94.084801 442.579987 95.042801 1868.380005 95.049004 207718.75 95.056099 959.630005 95.085403 25998.580078 96.135399 436.609985 96.257004 425.859985 97.028297 7764.850098 97.058197 1348.439941 97.064598 97038.851562 99.0439 5996.549805 99.535202 438.529999 101.023201 4046.98999 102.091301 14226.830078 103.054298 2964.570068 103.185898 502.279999 103.605499 429.480011 104.342102 436.73999 104.844299 445.869995 105.0625 640.859985 105.069801 652878.5 106.161301 406.98999 107.049004 65250.589844 107.085403 19458.689453 108.380898 420.769989 109.064697 60148.371094 110.715401 390.309998 111.0439 25571.839844 111.080299 2463.810059 113.059502 15163.540039 113.238403 421.019989 114.875999 460.390015 115.054298 10796.519531 115.680397 412.420013 116.092499 470.540009 116.6259 495.609985 117.069702 42351.019531 119.040298 1155.790039 119.049103 146441.6875 119.0588 1332.619995 119.085403 91794.648438 120.507004 536.72998 121.055496 756.549988 121.064697 254449.0 121.326599 438.190002 122.073097 411.880005 122.1567 416.880005 122.235001 409.149994 122.835701 415.600006 123.034599 1502.339966 123.0439 132886.0625 123.054199 829.039978 123.080299 48496.410156 123.279099 464.570007 123.978104 480.23999 125.059601 104063.992188 125.069603 680.900024 127.379898 347.320007 128.062103 38575.429688 129.054199 495.730011 129.058594 516.039978 129.069794 85275.09375 130.077805 8793.259766 131.049103 3987.540039 131.085403 128486.078125 133.064697 42278.988281 133.101105 56440.03125 134.8936 397.940002 135.043793 3728.050049 135.080505 17583.019531 137.059601 18404.220703 137.376007 473.799988 138.112198 445.959991 138.962494 415.76001 139.038895 3173.810059 139.075195 9801.889648 141.054703 62724.121094 141.069794 93868.132812 141.081406 739.070007 142.066101 1456.73999 142.077698 171871.796875 143.085495 348890.75 143.391098 450.410004 143.4319 437.040009 144.056305 1091.98999 144.093307 24185.560547 145.064804 69316.070312 145.088303 877.77002 145.101105 305381.46875 145.111801 281.269989 145.437302 438.149994 145.563995 421.609985 146.072296 475.980011 147.043793 3564.899902 147.080399 51005.019531 147.104706 640.309998 147.116699 78106.359375 147.977402 474.320007 149.059692 12767.509766 149.095993 14661.780273 149.866104 446.76001 151.039597 446.329987 151.0755 1691.650024 152.062103 1123.180054 152.373001 458.600006 153.0569 1455.030029 153.069794 23358.380859 154.064499 831.919983 154.077698 193155.984375 154.662003 2597.27002 154.676895 3377.909912 155.085495 82581.75 155.465302 451.399994 156.093307 146094.359375 156.107101 1124.150024 157.064804 15553.769531 157.101105 477179.9375 158.072601 36226.089844 158.108994 2569.350098 159.044205 8481.820312 159.067902 406.929993 159.080399 144773.546875 159.116806 305101.125 159.132202 750.119995 160.088104 3237.889893 161.059601 5506.470215 161.095993 102683.09375 161.132294 2992.850098 162.103806 13390.030273 163.075394 5568.970215 163.111893 10189.589844 165.055496 549.72998 165.069794 17631.730469 166.077698 58774.21875 166.229202 437.170013 167.070694 1235.72998 167.085602 47554.488281 168.093399 17857.910156 168.236099 456.059998 169.0233 483.970001 169.101105 811802.5 170.072403 15910.830078 170.1082 1109.550049 171.080505 55602.03125 171.116806 186846.0625 172.088196 51684.328125 173.095993 247837.203125 173.132202 1089.219971 174.067093 562.059998 174.104004 2084.820068 175.075104 11662.660156 175.111694 47315.511719 175.293396 485.829987 177.090698 477.029999 178.134399 489.140015 179.085602 59921.589844 181.066406 487.26001 181.101105 102024.046875 182.072601 88014.671875 183.080505 6784.180176 183.116806 9374.820312 184.088303 37668.121094 185.0961 983067.0 186.103699 23053.970703 187.111694 365103.0625 189.090607 7699.399902 189.127396 13601.730469 190.280396 457.959991 190.654099 509.829987 191.106201 4413.25 191.978607 435.049988 193.954803 450.980011 194.073105 846.859985 196.909195 430.420013 197.0961 391244.5 198.104706 1328.920044 199.111694 166699.015625 199.131195 1096.27002 200.083206 7856.549805 201.0914 5419.290039 201.127304 943.0 203.106705 130077.226562 203.128693 647.099976 205.121597 1915.22998 207.933807 482.309998 209.0961 34449.390625 211.110703 491.309998 212.083298 9665.169922 215.106705 480929.625 216.550095 443.809998 217.122604 19656.269531 220.596695 483.410004 226.9655 440.880005 227.106796 48037.359375 227.129395 625.900024 233.117203 32504.150391 235.108902 403.940002 237.239502 495.089996 244.390594 426.390015 245.117401 59161.199219 256.212097 432.380005 263.12561 592.059998 264.718201 504.920013 272.433289 486.76001 273.48941 473.450012 274.74649 478.369995 275.125488 418.829987 278.665314 409.76001 288.48349 403.209991 308.21579 449.359985 312.968292 409.399994 312.992798 390.540009 315.6987 431.329987 316.375 453.029999 324.026306 426.929993 352.759186 456.790009 355.282013 439.019989 355.413605 528.840027 358.637207 473.559998 359.526306 429.600006 366.356293 484.720001 366.995087 504.920013 380.019714 468.820007 385.953308 433.459991 390.643402 420.399994 394.585114 405.309998 406.073486 506.019989 417.214203 527.25 429.209991 474.940002 439.552002 459.23999 441.262299 491.380005 456.477112 451.119995 END IONS BEGIN IONS TITLE=CCMSLIB00013936250 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalanol; Taleranol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936250 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936250 SCANS=2469 52.917999 20032.080078 52.919701 7650.97998 115.074997 2544.810059 123.0438 27369.269531 125.095802 3553.530029 149.059494 5594.200195 154.662094 1586.130005 163.075195 35912.210938 167.033707 35251.839844 177.090897 21073.769531 189.091003 6159.029785 191.106598 16061.480469 207.065308 9250.669922 207.101303 7134.859863 259.16861 2567.149902 261.185089 17390.980469 269.154388 4670.689941 277.180206 34729.378906 287.164307 28815.919922 305.175201 155511.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013936251 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalanol; Taleranol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936251 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936251 SCANS=2470 52.917198 7040.390137 52.919201 4034.199951 52.919899 4017.280029 55.0541 4977.47998 67.054001 10478.480469 69.069603 13330.769531 81.069702 26216.890625 83.085297 3910.659912 95.085297 16686.699219 97.100998 4089.620117 107.085297 4848.959961 109.100998 16892.890625 123.0439 118467.382812 123.1166 13591.019531 125.096001 10933.349609 137.059692 4204.720215 149.059692 50007.121094 161.059692 19942.099609 163.075302 76589.960938 163.111404 3633.459961 167.033798 35695.328125 175.0755 12244.610352 177.054596 15062.530273 177.091095 21695.289062 189.054993 8189.660156 189.091095 116037.070312 191.070206 4334.600098 191.106598 6674.350098 193.049805 7897.040039 203.106705 16504.929688 207.065308 12985.660156 207.1017 47405.640625 259.169189 4018.719971 269.153992 5191.560059 277.180389 28399.400391 287.164398 10700.5 305.17511 6582.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013936252 PEPMASS=323.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalanol; Taleranol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936252 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936252 SCANS=2471 43.0177 5943.779785 52.917301 5279.640137 52.918098 6272.279785 52.9189 10614.929688 52.9198 5272.859863 55.054001 24971.75 67.054001 38259.328125 69.069603 20203.310547 79.054001 14701.469727 81.069603 59468.109375 83.085297 5254.109863 93.069702 10864.509766 95.085297 27563.300781 107.085503 7609.410156 109.101097 13916.929688 123.0439 192306.015625 137.059692 9063.879883 147.0439 8340.200195 149.059601 68899.96875 161.059692 53963.488281 163.075394 69368.140625 167.033798 28941.369141 175.075394 17890.75 177.054596 14362.269531 177.091095 14299.769531 189.054794 10153.5 189.091095 76871.367188 193.049606 5615.25 203.106705 7509.410156 207.065201 6416.930176 207.101807 9816.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013936253 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalanol; Taleranol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936253 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936253 SCANS=2472 43.0177 8804.950195 52.917599 12916.94043 52.9198 6354.859863 55.054001 33944.640625 67.053902 53477.671875 68.996902 11487.410156 69.069603 13796.709961 79.054001 28408.830078 81.069603 67206.117188 83.048897 6926.009766 91.054001 17155.929688 93.069603 16746.960938 95.048798 9423.849609 95.085197 25861.609375 105.069603 11259.679688 107.048897 13106.44043 121.028297 6276.680176 121.064499 14655.719727 123.0438 181191.875 133.064606 6948.859863 135.0802 11266.700195 137.059601 7530.830078 147.0439 12742.780273 148.051804 7584.970215 149.059601 53669.699219 160.051605 7233.080078 161.059601 48655.78125 163.075195 37334.980469 167.033798 15418.160156 175.075195 11717.139648 177.054703 7629.689941 189.090897 13590.0 END IONS BEGIN IONS TITLE=CCMSLIB00013936254 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalanol; Taleranol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936254 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936254 SCANS=2473 41.038502 7130.350098 43.0177 7716.990234 52.918098 8137.640137 52.9189 6334.209961 53.038399 2745.73999 55.017601 6600.25 55.054001 38609.339844 65.038399 14970.370117 67.054001 59215.710938 68.996902 31009.539062 69.069702 8046.459961 77.038399 5126.75 79.053902 36256.828125 81.069603 56799.53125 83.049004 3051.51001 91.054001 39739.398438 93.069702 15134.910156 95.048897 28378.560547 95.085297 17503.320312 103.054001 11442.650391 105.069702 22629.970703 107.048897 20609.380859 111.043999 4538.109863 115.054001 18442.769531 117.069901 4690.52002 119.049004 8031.810059 119.085403 4038.22998 121.028099 10804.879883 121.064598 16464.900391 123.0438 123897.960938 128.061798 5480.950195 129.069595 5648.089844 131.048904 4685.819824 133.064697 7889.069824 135.043793 4808.830078 135.080399 5294.27002 147.044006 12069.30957 147.664093 5961.029785 147.674896 12530.740234 147.696793 9009.830078 147.705307 7465.660156 147.712997 3806.25 148.051498 6861.290039 149.059494 24455.240234 160.051804 9626.400391 161.059601 25706.939453 163.075195 7984.290039 173.059906 3529.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013936255 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalanol; Taleranol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936255 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936255 SCANS=2474 41.038399 8821.269531 43.0177 7641.870117 52.917702 17661.789062 52.919498 12502.080078 53.038399 4332.910156 55.0177 7839.930176 55.054001 29502.310547 65.038399 24061.199219 67.054001 51029.328125 68.996902 40600.359375 77.0383 11322.089844 79.054001 33482.339844 81.069603 30551.359375 91.054001 49825.160156 93.069504 7148.0 95.048897 40316.808594 95.085297 6941.180176 103.054001 16429.480469 105.069603 15140.799805 107.048897 19047.699219 115.054001 23222.560547 119.048798 6890.25 121.028297 9910.160156 121.064499 8062.890137 123.0438 56163.261719 128.061905 5280.22998 131.048996 8009.52002 147.043793 9806.129883 149.059494 5298.069824 160.051605 5453.330078 161.059402 6584.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013936256 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="beta-Zearalanol; Taleranol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936256 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936256 SCANS=2475 52.918201 14433.179688 55.054001 18964.539062 65.0383 15350.410156 67.053902 31297.439453 68.996803 26458.720703 69.069603 7608.310059 77.0383 11291.94043 79.053902 20557.820312 81.069603 35965.941406 91.054001 25621.619141 93.069603 7529.089844 95.048897 23527.039062 95.085297 12134.429688 103.053902 8080.200195 105.069504 7952.0 107.048897 10640.799805 115.054001 14407.330078 123.0438 105570.40625 147.044006 9605.410156 147.669403 7091.339844 147.678101 8987.740234 147.698502 11593.730469 147.708801 6850.910156 149.059494 36328.761719 161.059494 34179.671875 163.075302 30890.390625 167.033707 12635.959961 175.075195 7579.890137 177.054398 5536.540039 189.091003 38434.511719 207.101501 6384.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013936257 PEPMASS=319.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zearalenone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 INCHIAUX=MBMQEIFVQACCCH-QBODLPLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936257 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936257 SCANS=2476 55.0177 75672.703125 69.069702 89072.632812 85.064598 226759.125 97.064697 226378.90625 125.096001 49591.28125 165.018204 65110.378906 185.059601 28975.419922 187.075302 246245.5625 189.054596 50770.0 203.070206 68848.648438 205.085907 60338.601562 215.070206 48449.480469 217.0858 101237.570312 229.085907 44386.28125 231.065201 207763.375 249.075806 49667.28125 255.137894 59532.238281 257.153595 49926.179688 265.122314 87777.101562 267.086304 110893.859375 283.132904 540854.375 301.143494 539788.5625 319.153992 363894.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013936258 PEPMASS=319.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zearalenone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 INCHIAUX=MBMQEIFVQACCCH-QBODLPLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936258 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936258 SCANS=2477 41.038502 51416.738281 55.0177 169437.890625 69.069702 331191.375 85.064598 135881.8125 97.064598 284718.90625 123.043999 35021.289062 125.096001 68229.25 157.064697 36740.75 161.059601 52790.5 165.018204 50751.148438 175.075302 46118.070312 177.054596 57116.230469 185.059692 311051.5 187.075302 634661.8125 189.054596 181479.265625 199.075302 35735.089844 203.070297 320597.71875 205.085999 111478.96875 213.054596 58019.308594 213.091003 36816.429688 215.070206 74723.6875 217.085907 40379.230469 227.070297 45504.460938 229.085999 59350.828125 231.065201 136273.875 241.085999 56102.550781 255.138 47373.71875 265.122406 64800.210938 283.132996 142605.75 301.143585 40482.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013936259 PEPMASS=319.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zearalenone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 INCHIAUX=MBMQEIFVQACCCH-QBODLPLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936259 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936259 SCANS=2478 41.038502 68590.78125 43.017799 46419.679688 55.0177 196952.90625 55.0541 25472.789062 67.0541 38412.519531 69.069702 318523.6875 79.0541 31078.080078 81.069702 27763.720703 85.064598 56779.378906 91.0541 39200.78125 93.069801 26421.589844 95.085403 28510.689453 97.064697 83217.59375 105.069801 34469.078125 107.085503 25051.970703 117.069801 34145.578125 119.085503 33857.371094 123.043999 62442.808594 125.096001 26994.880859 129.069794 46372.019531 131.085495 61121.601562 133.064804 19555.890625 141.069794 90951.429688 147.044098 32686.890625 147.080505 30028.730469 149.059692 30449.650391 157.064804 222261.25 159.080505 36267.410156 160.051895 25817.650391 161.059692 149781.96875 163.039001 30675.599609 163.075394 26385.669922 165.018295 59051.921875 169.064804 56878.511719 173.059692 40149.058594 175.039001 100048.960938 175.075394 164002.265625 177.054703 57996.949219 177.091095 46683.160156 185.059799 439264.65625 187.075394 410272.03125 189.054703 203179.328125 197.059906 21694.410156 199.0755 44025.121094 201.091003 26198.980469 203.070297 318402.1875 205.049698 23285.679688 205.085999 51391.421875 213.054703 49537.800781 213.091095 41100.300781 215.070297 37446.671875 225.091095 23959.050781 227.070404 34830.269531 229.086197 27316.529297 231.065308 21908.550781 241.086105 26850.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013936260 PEPMASS=319.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zearalenone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 INCHIAUX=MBMQEIFVQACCCH-QBODLPLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936260 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936260 SCANS=2479 41.038502 67633.890625 43.017799 57563.699219 55.0177 189800.078125 55.0541 36846.511719 67.0541 47276.800781 68.997002 62069.910156 69.069702 192167.4375 79.0541 44331.320312 81.069702 27244.769531 91.0541 112529.679688 93.069801 27275.789062 95.049004 26535.289062 105.069801 101337.023438 107.049004 23377.740234 115.054199 112632.789062 117.069801 68197.679688 119.049103 21742.640625 119.085503 41656.671875 123.043999 80185.210938 128.061996 61590.628906 129.069794 197537.96875 131.049103 42680.558594 131.085495 62333.890625 133.064697 57079.949219 141.069794 197693.015625 143.049103 22114.269531 145.064804 34635.769531 147.044006 109772.171875 147.080399 54606.941406 149.059692 39917.21875 157.064804 353434.96875 159.080505 28944.5 160.051895 95959.4375 161.059692 223447.5625 163.039001 28770.189453 165.018204 52455.308594 169.064804 65869.5 173.059692 50547.761719 175.039001 139201.28125 175.075394 151934.015625 177.054596 38719.839844 177.091003 25389.490234 185.059692 266002.375 187.075394 130518.617188 189.054596 106765.296875 197.059692 26852.550781 199.075394 25113.75 203.070297 96018.53125 213.054596 28096.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013936261 PEPMASS=319.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zearalenone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 INCHIAUX=MBMQEIFVQACCCH-QBODLPLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936261 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936261 SCANS=2480 41.038399 67866.78125 43.0177 60101.828125 52.9189 19367.210938 55.0177 171080.015625 55.054001 43227.28125 65.038399 19376.599609 67.054001 52189.78125 68.996902 132587.125 69.069702 93174.476562 77.038399 19497.839844 79.054001 63578.398438 81.069702 25708.849609 91.0541 230891.015625 93.069702 25237.279297 95.049004 53264.359375 103.0541 48947.671875 105.069702 156625.5 107.049004 43881.679688 115.0541 319181.78125 116.061897 19669.429688 117.069801 72409.96875 119.049004 49432.710938 119.085503 36416.71875 121.064697 18205.390625 123.043999 73752.757812 127.054199 26096.140625 128.061996 237985.015625 129.069794 286921.46875 131.049103 82192.0625 131.085495 33716.339844 132.0569 29639.220703 133.064697 62042.230469 135.044006 22676.029297 139.054199 54036.691406 141.069794 178375.8125 143.049103 39143.320312 144.057007 26714.919922 145.064804 66137.039062 147.044006 196132.234375 147.080399 31509.179688 149.059692 31279.269531 152.061996 30780.380859 153.069901 28379.449219 157.064804 244549.6875 160.051895 135536.015625 161.059692 163067.4375 165.018295 28132.650391 165.069901 19403.300781 167.049194 17904.169922 168.057007 34810.101562 169.064804 45270.679688 173.059692 38775.078125 175.039001 83132.507812 175.075394 53935.230469 181.064804 23939.150391 184.052002 17325.029297 185.059799 104648.5 187.0755 27606.650391 189.054703 32260.310547 197.059799 24189.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013936262 PEPMASS=319.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zearalenone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 INCHIAUX=MBMQEIFVQACCCH-QBODLPLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936262 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936262 SCANS=2481 41.038399 64867.089844 43.0177 55133.929688 55.017601 137897.765625 55.054001 41882.019531 65.0383 52452.261719 67.054001 48210.121094 68.996902 190990.84375 69.069603 38184.660156 77.0383 49043.839844 79.054001 81505.15625 91.054001 351672.96875 93.069603 18499.849609 95.048897 101270.5625 103.054001 97017.390625 105.033302 18827.689453 105.069702 142098.28125 107.049004 49062.890625 115.0541 494143.96875 116.061897 27068.470703 117.069702 55163.710938 119.049004 59075.050781 123.0439 48125.070312 127.0541 57104.179688 128.061905 419492.03125 129.069794 200223.265625 131.048996 114181.132812 132.0569 49025.511719 133.064697 33170.988281 135.044006 19154.859375 139.054199 86817.546875 141.069794 107420.21875 143.049103 31902.449219 144.057007 24335.880859 145.064804 92617.203125 147.044006 172776.78125 152.061996 53854.691406 153.069794 32512.75 155.060501 20052.810547 157.064804 100814.546875 160.051895 100615.65625 161.059692 68510.546875 165.069901 29609.070312 168.057098 35536.058594 169.064804 30802.269531 173.059799 21518.669922 175.039093 24638.070312 181.064896 23148.820312 185.059799 32958.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013936263 PEPMASS=319.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Zearalenone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 INCHIAUX=MBMQEIFVQACCCH-QBODLPLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936263 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936263 SCANS=2482 55.017601 124546.039062 55.054001 26254.990234 65.038399 60964.96875 67.054001 36386.609375 68.996902 121428.492188 69.069603 118660.289062 77.0383 64216.339844 79.054001 53401.46875 81.069603 18471.800781 85.064499 18925.669922 89.038399 30975.949219 91.054001 205578.4375 93.069702 19935.050781 95.048897 86915.328125 97.064499 25853.419922 102.046204 18208.949219 103.054001 65357.871094 105.069702 82447.890625 107.048897 27881.429688 115.054001 300114.59375 117.069702 43858.699219 119.049004 28920.160156 119.085403 25050.330078 123.0439 50029.429688 127.0541 38521.808594 128.061905 255585.796875 129.069702 136833.125 131.048996 78300.960938 131.085403 33822.320312 132.056793 19991.990234 133.064606 33017.199219 139.054092 70733.703125 141.069702 123485.328125 143.048996 19665.589844 144.0569 18010.990234 145.064697 61580.039062 147.0439 111301.171875 147.080307 22996.390625 147.6754 19473.609375 147.697205 19359.949219 147.706802 18051.470703 149.059494 25079.789062 152.061905 45490.449219 153.069794 25702.519531 157.064697 210191.0625 159.080307 20662.300781 160.051804 81291.757812 161.059601 145499.125 163.038803 22065.519531 165.018097 40057.851562 165.069794 24402.369141 168.0569 24382.160156 169.064606 52513.308594 173.059601 41526.078125 175.038895 91771.742188 175.075302 103168.28125 177.054504 34390.640625 177.090897 25438.689453 181.064697 24077.310547 185.059601 272478.34375 187.075302 211670.484375 189.054504 119840.398438 197.059692 28590.080078 199.075302 30197.929688 203.070206 181129.015625 205.0858 28226.779297 213.054596 43437.800781 213.091003 27185.910156 215.070099 23923.140625 225.091003 18753.349609 227.070297 26823.369141 229.085907 19622.570312 241.085907 19668.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013936264 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalanol; Zeranol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCCCCC2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 INCHIAUX=DWTTZBARDOXEAM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936264 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936264 SCANS=2483 52.918098 7056.890137 55.054001 4893.850098 67.054001 12239.919922 69.069603 14075.25 81.069603 23611.929688 83.085403 5301.600098 95.085297 15114.179688 97.100899 3278.679932 107.085197 5593.759766 109.100899 14371.530273 123.0438 110992.6875 123.1166 11558.139648 125.095901 9491.099609 137.059601 4809.290039 149.059601 45944.851562 161.059692 18698.669922 163.075302 74350.203125 167.033798 34498.890625 175.075302 11562.799805 177.054504 12717.769531 177.091003 21611.339844 189.054596 7029.149902 189.091003 110872.421875 191.070404 4157.22998 191.1064 6475.669922 193.049393 4667.080078 203.106506 15095.919922 207.065308 11320.849609 207.101593 46361.191406 259.169403 4606.149902 269.153503 6778.660156 277.180206 27292.310547 287.164398 8189.959961 305.174896 6545.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013936265 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalanol; Zeranol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCCCCC2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 INCHIAUX=DWTTZBARDOXEAM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936265 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936265 SCANS=2484 43.0177 5615.120117 52.9174 9021.610352 52.9184 6749.27002 52.919201 8711.679688 55.054001 22268.019531 67.054001 35048.730469 69.069603 19288.169922 79.054001 15100.009766 81.069603 56263.820312 83.048897 4884.879883 93.069702 10010.259766 95.085297 25985.509766 107.085403 6378.600098 109.101097 13023.860352 123.0439 179715.4375 137.059601 7343.209961 147.0439 6897.049805 149.059601 64990.160156 161.059692 51659.929688 163.075302 66885.179688 167.033798 26833.869141 175.075394 16476.539062 177.054596 13406.339844 177.091003 13706.450195 189.054901 9375.570312 189.091095 72309.273438 193.049606 4847.589844 203.106903 5208.5 207.065598 6318.120117 207.1017 10602.610352 END IONS BEGIN IONS TITLE=CCMSLIB00013936266 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalanol; Zeranol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCCCCC2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 INCHIAUX=DWTTZBARDOXEAM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936266 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936266 SCANS=2485 41.038502 4319.240234 43.0177 7805.140137 52.9174 11150.25 52.9184 6285.100098 52.919601 9090.169922 55.054001 33099.960938 67.054001 50671.320312 68.996902 10930.25 69.069702 13947.580078 79.054001 26555.810547 81.069603 64946.621094 83.049004 5381.029785 91.0541 14977.139648 93.069702 15261.349609 95.048897 7823.439941 95.085297 24132.720703 105.069702 12886.870117 107.049004 11759.179688 109.101196 4395.359863 121.028297 5420.049805 121.064697 13764.200195 123.0439 172938.9375 133.064606 6343.720215 135.080399 9861.580078 137.059692 7906.220215 147.044098 12634.480469 148.052002 7293.700195 149.059692 51071.769531 160.051804 6540.069824 161.059692 45010.078125 163.075394 34762.960938 167.033997 14310.129883 175.0755 9992.469727 177.054596 5575.72998 189.054703 5475.470215 189.091202 11975.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013936267 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalanol; Zeranol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCCCCC2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 INCHIAUX=DWTTZBARDOXEAM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936267 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936267 SCANS=2486 41.038502 6615.25 43.0177 7662.850098 52.9174 8507.169922 52.9184 7023.569824 52.919601 7414.27002 55.017799 5412.459961 55.0541 36847.75 65.038399 14478.05957 67.0541 58108.070312 68.996902 30157.660156 69.069801 6523.72998 77.038498 5557.879883 79.054001 36775.28125 81.069702 52872.671875 91.0541 37962.621094 93.069801 14408.55957 95.049004 28122.429688 95.085403 15219.009766 103.0541 9881.94043 105.069801 20924.070312 107.049103 21179.980469 111.0439 5842.859863 115.054298 16118.900391 119.049103 8017.649902 121.028397 12928.839844 121.064796 15800.929688 123.043999 119163.429688 129.070007 4974.049805 133.065002 6807.859863 135.080505 5898.939941 147.044205 11699.959961 147.675201 4949.339844 147.696594 5811.52002 148.051895 6357.209961 149.059799 23031.970703 160.052002 7655.240234 161.059799 23623.800781 163.0755 7944.799805 END IONS BEGIN IONS TITLE=CCMSLIB00013936268 PEPMASS=323.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalanol; Zeranol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCCCCC2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 INCHIAUX=DWTTZBARDOXEAM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936268 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936268 SCANS=2487 41.038502 10255.209961 43.0177 8324.339844 52.9174 14299.360352 52.9193 14426.540039 53.038399 4956.419922 55.0177 10596.860352 55.054001 38868.851562 65.038399 30271.310547 67.054001 64227.859375 68.996902 54324.878906 69.069603 2070.48999 77.038399 17515.980469 79.054001 46956.96875 81.069702 41157.050781 91.054001 62024.25 93.069801 12308.110352 95.048897 50633.429688 95.085503 7649.950195 103.0541 19873.589844 105.069801 23530.539062 107.049004 25472.660156 111.043999 3525.25 115.0541 32141.439453 117.069901 4697.27002 119.049202 4881.629883 121.028297 14460.740234 121.064697 8980.19043 123.0439 68307.328125 128.061996 9831.570312 129.069901 5122.830078 131.049194 8502.900391 132.056793 2382.199951 133.064896 2901.790039 135.044006 3042.76001 141.070206 2201.449951 145.064804 1968.280029 147.044098 11594.580078 148.052094 3430.570068 149.059692 5278.970215 160.052094 5843.089844 161.059601 8556.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013936269 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="alpha-Zearalanol; Zeranol_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCCCCC2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 INCHIAUX=DWTTZBARDOXEAM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936269 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936269 SCANS=2488 50.910801 731.090027 51.0229 955.460022 52.916901 5753.149902 52.917999 11918.429688 52.918701 3627.840088 52.919498 11545.55957 52.920399 1616.25 53.002102 1220.849976 53.038399 1119.079956 55.012798 722.619995 55.0177 8125.5 55.054001 37620.648438 57.836201 741.119995 59.9105 849.340027 61.979801 778.0 64.091003 779.599976 64.472801 800.070007 64.6231 799.059998 65.038399 29154.410156 67.054001 62466.378906 67.250099 796.559998 67.994797 844.469971 68.996902 47480.160156 69.069603 9048.379883 71.114601 908.440002 71.762901 972.130005 72.191803 812.070007 74.588097 923.76001 77.038399 23364.349609 77.1138 817.320007 79.054001 41415.089844 80.1437 748.919983 81.069603 61738.710938 82.588898 870.859985 82.928398 852.859985 83.048798 3007.719971 85.025803 752.960022 86.324203 839.640015 89.038498 824.0 90.389 1054.640015 91.054001 43356.671875 92.109299 827.72998 93.034103 1018.679993 93.069603 18217.660156 95.043602 746.659973 95.048897 42436.761719 95.079201 869.710022 95.085297 23845.890625 95.354797 858.609985 97.064301 1038.540039 100.318001 814.98999 102.045898 930.549988 103.0541 16917.119141 103.927498 989.200012 105.069702 13578.860352 106.876602 845.119995 107.049103 18449.519531 107.085098 4437.830078 107.497101 867.219971 107.507202 827.299988 109.100899 5643.140137 110.033302 789.72998 111.044098 2579.709961 114.6231 885.669983 114.958504 902.880005 115.0541 25982.349609 117.069702 1885.77002 119.0494 3668.98999 120.459297 820.130005 120.962097 852.159973 121.028503 6980.549805 121.064796 10979.410156 123.034698 2392.879883 123.0439 194616.984375 123.629097 1084.300049 128.061905 6786.620117 129.069504 1550.579956 130.320908 982.109985 131.048706 5298.290039 131.256195 852.72998 133.064896 7096.870117 135.043396 2581.98999 135.080597 3281.649902 137.059799 4997.799805 138.280807 819.789978 141.0495 819.559998 145.064804 2865.560059 147.044205 25785.310547 147.080704 866.690002 147.659103 1065.079956 147.669403 2520.860107 147.679398 2496.209961 147.700806 2638.340088 147.711105 1367.349976 148.051804 8470.610352 149.059601 57199.21875 150.037994 810.75 150.221603 815.789978 150.759903 924.190002 151.039307 3227.780029 152.062607 916.530029 154.661804 7222.160156 160.0522 10539.459961 161.059601 61252.511719 161.095993 1212.800049 163.038696 4446.919922 163.075394 51963.179688 165.054993 1068.079956 166.947296 869.219971 167.033905 21619.349609 173.059692 2330.969971 174.066803 1245.670044 175.039795 1128.469971 175.075195 17757.589844 176.717102 784.380005 177.054596 13964.900391 177.091202 7557.399902 179.1064 1012.080017 179.239807 1001.75 186.957504 854.700012 189.055695 3747.820068 189.091095 81156.351562 191.401001 1025.52002 193.049393 4463.5 193.941498 844.0 196.140305 835.0 198.064697 944.719971 199.852798 906.820007 200.181107 866.570007 202.988007 1061.51001 203.1073 3506.0 205.617203 881.809998 207.065506 8625.040039 207.101501 12690.019531 210.214493 883.400024 213.090698 886.049988 214.2966 904.150024 234.916306 858.179993 246.882294 922.539978 250.573807 976.22998 263.652802 1003.109985 268.042206 967.190002 271.267303 937.869995 286.143585 923.340027 295.505615 795.840027 304.513 872.330017 310.549988 910.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013936270 PEPMASS=323.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalanol; Zeranol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCCCCC2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1 INCHIAUX=DWTTZBARDOXEAM-GXTWGEPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936270 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936270 SCANS=2489 40.180698 434.23999 40.2724 527.630005 40.514 486.630005 41.374001 462.660004 41.772999 488.660004 42.238701 495.279999 42.477901 494.700012 42.554401 505.940002 43.4491 464.070007 43.5956 539.380005 43.993301 498.690002 44.1409 495.790009 44.5448 470.48999 44.776199 452.529999 45.398201 479.190002 45.762798 552.109985 45.950298 451.170013 46.0023 497.440002 46.603901 486.059998 46.736599 484.450012 46.813 576.950012 47.502201 463.190002 47.750599 473.26001 48.875999 469.980011 49.239399 552.340027 49.246498 481.820007 49.731701 507.279999 51.342602 487.690002 51.532398 474.649994 51.673599 483.0 52.298199 476.299988 52.916401 1127.400024 52.917301 5328.819824 52.9179 7459.149902 52.918499 6083.790039 52.918999 2672.97998 52.919399 1382.5 52.919899 5133.189941 53.295898 465.320007 55.493 495.920013 55.928501 538.609985 56.369202 460.309998 56.641102 448.839996 56.946201 506.670013 57.492298 525.159973 57.505699 512.200012 58.5695 579.830017 59.671101 480.630005 60.574001 515.429993 61.180698 523.960022 61.801399 513.27002 62.386101 500.220001 63.785801 555.090027 63.834999 506.269989 64.115303 498.329987 65.786598 492.769989 66.1008 592.059998 67.954498 541.359985 68.997101 473.929993 69.069298 528.130005 70.322502 467.119995 70.724403 492.149994 71.024399 511.179993 71.525703 483.269989 74.476196 460.100006 74.573303 555.049988 74.978104 548.359985 75.120003 594.460022 75.660797 497.899994 77.055801 507.519989 79.020103 497.320007 80.387901 517.22998 80.5037 561.369995 81.069397 1318.25 86.553001 471.5 86.714798 522.880005 92.417801 540.179993 93.739502 468.76001 93.764 480.609985 96.785301 500.640015 97.181396 506.600006 97.280098 540.419983 97.493797 464.48999 99.080002 543.409973 100.896202 577.090027 101.276299 544.940002 101.603302 527.76001 102.3489 534.390015 104.348198 537.320007 105.254402 566.859985 108.640602 608.130005 109.101097 709.98999 110.122002 562.47998 112.462502 571.859985 113.189003 520.26001 115.074898 6676.25 118.640602 484.149994 119.667503 539.590027 123.0438 20713.109375 123.1166 1450.420044 123.7584 493.910004 125.095802 2562.080078 125.441803 463.679993 132.664398 488.700012 133.312698 646.049988 133.754105 450.950012 133.783798 474.589996 135.324005 522.26001 137.069504 553.0 137.587204 544.820007 137.787796 614.159973 141.199402 602.320007 141.240295 469.519989 149.059494 5684.359863 149.803207 504.869995 153.065308 563.190002 153.668304 548.710022 153.750397 553.539978 154.663895 1300.76001 154.676193 2035.410034 155.278793 508.440002 158.188705 548.76001 161.425095 469.679993 163.075104 29131.080078 167.0336 28002.699219 169.285294 558.390015 176.475494 536.880005 177.053604 595.690002 177.090897 12642.160156 180.656693 533.049988 185.074905 533.01001 187.542603 549.469971 189.090698 8603.129883 189.974106 553.700012 191.106506 19573.240234 193.049393 618.619995 193.082001 657.5 197.653397 525.26001 198.124893 567.580017 199.910294 460.75 207.065094 4927.189941 207.101105 10763.44043 214.9841 502.01001 224.328598 603.140015 232.666397 535.51001 235.197906 491.100006 240.832397 519.219971 243.699203 477.100006 246.163696 635.210022 246.727203 605.530029 254.038498 561.97998 256.780914 531.919983 257.033508 541.299988 258.201691 519.640015 258.255188 530.909973 259.168488 2449.379883 261.184692 8406.459961 266.584106 604.309998 269.15329 3710.419922 277.179993 49693.421875 277.912109 648.719971 279.192688 718.47998 287.164398 27246.390625 291.582092 616.289978 303.453491 558.710022 305.174988 218407.1875 316.055511 577.419983 323.027313 541.049988 328.436188 508.059998 END IONS BEGIN IONS TITLE=CCMSLIB00013936271 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalenol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-PMRAARRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936271 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936271 SCANS=2490 52.917599 16808.529297 52.919201 17184.330078 55.0177 980.659973 67.0541 3964.860107 69.069702 25029.900391 71.012604 740.309998 79.0541 849.909973 81.069702 14347.959961 85.064697 4275.359863 93.069801 1744.459961 95.085403 10468.549805 97.064697 9863.769531 107.085503 2210.51001 109.064697 948.309998 109.100998 10433.009766 113.095901 8557.30957 121.100998 18634.080078 123.043999 11629.179688 123.080399 1464.939941 123.116699 8977.69043 125.0961 7875.700195 135.116699 25478.949219 137.095993 933.869995 141.090805 25652.830078 149.059692 12374.620117 154.676498 1867.880005 155.106598 932.909973 161.059692 10812.490234 163.075302 51043.191406 165.018204 5555.459961 165.054306 726.190002 165.091003 657.960022 167.033905 8129.930176 173.059494 2572.030029 175.038895 1114.719971 175.074997 6185.25 177.054596 24751.080078 177.091202 2535.649902 179.070404 904.880005 179.106598 1550.400024 181.049194 1065.180054 187.075302 11048.009766 189.054596 3808.0 189.090897 117520.15625 191.070099 38025.761719 193.049606 7229.47998 195.065094 21387.039062 201.090897 7724.919922 203.070496 4376.620117 203.1064 5904.160156 205.085999 4031.810059 207.065201 347555.4375 207.101501 99720.742188 211.075607 618.549988 215.070007 7275.209961 215.106506 1546.719971 217.085907 27146.550781 219.065598 1184.859985 221.080307 1993.209961 223.060104 3824.570068 227.106293 1396.650024 229.0858 7744.700195 231.101501 1104.449951 233.080002 12323.910156 235.096207 1803.869995 243.1017 2789.52002 247.096497 1457.689941 251.091202 28446.710938 257.153687 30549.380859 259.169495 17049.199219 261.112213 4042.26001 267.137909 31832.140625 275.127899 100473.0 275.164093 14313.389648 277.17981 59121.128906 285.112305 10560.30957 285.148285 136209.921875 285.18219 968.77002 303.122589 31146.710938 303.158905 967116.5625 321.14621 484363.03125 321.214386 2447.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013936272 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalenol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-PMRAARRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936272 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936272 SCANS=2491 41.038502 38728.019531 55.017799 33965.058594 67.0541 48764.710938 69.069801 271946.0 79.0541 34154.199219 81.069702 84051.601562 85.028297 37096.128906 93.069702 42975.230469 95.085403 86572.710938 97.064697 53657.691406 109.100998 47035.28125 121.101097 62942.550781 123.043999 117010.171875 125.0961 35646.289062 135.116699 29985.410156 141.091003 47762.449219 149.059692 78005.3125 161.059692 105726.953125 163.075394 145130.703125 173.059692 54064.351562 175.075394 41797.171875 177.054703 77944.6875 177.091095 38256.71875 187.075394 143953.234375 189.054703 27478.990234 189.091003 309607.71875 191.070206 73197.898438 195.065308 64414.691406 201.091095 48323.039062 205.085602 34840.71875 207.065308 1171700.875 207.1017 116125.929688 215.070297 54762.898438 217.085907 63255.140625 229.086105 27562.570312 251.091599 26594.130859 267.138092 31696.080078 275.128113 49186.898438 285.148499 44931.011719 303.159302 144745.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013936273 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalenol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-PMRAARRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936273 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936273 SCANS=2492 41.038399 66232.34375 52.919201 16123.44043 55.0177 76966.921875 55.0541 47585.0 67.054001 107781.828125 69.069702 332604.375 71.012604 41106.070312 79.054001 73767.21875 81.069702 114375.476562 83.048897 14136.129883 85.028198 50976.050781 91.0541 47826.449219 93.069702 71566.898438 95.049004 19345.490234 95.085297 92981.046875 97.064598 30325.029297 103.054199 17520.019531 105.069702 19846.779297 107.049004 20102.25 107.085403 25337.539062 109.100998 33380.03125 119.085403 14924.480469 121.064697 13821.700195 121.100998 25888.640625 123.0439 259831.1875 131.085403 23133.730469 135.080399 46066.308594 137.059601 14195.169922 141.069794 14894.509766 145.064697 17160.820312 147.044006 44669.820312 148.051804 26430.160156 149.059601 113987.390625 151.039001 23902.529297 159.044006 342855.8125 159.080307 23068.179688 160.051895 14746.519531 161.059692 172693.671875 163.039001 35325.261719 163.075302 193498.234375 167.033798 27936.740234 173.059692 107245.03125 175.038895 40217.03125 175.075394 49312.171875 177.054596 243275.046875 177.091003 84242.132812 179.070297 21960.429688 187.075302 208343.28125 189.054596 34457.929688 189.090897 112585.570312 191.070099 40698.660156 193.0495 17086.369141 195.065308 43577.921875 197.059799 23472.099609 201.091003 34414.671875 205.085205 23934.869141 207.065201 871191.4375 207.1017 15881.799805 211.075394 19805.779297 215.070099 36479.808594 215.106506 17350.960938 217.085907 18653.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013936274 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalenol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-PMRAARRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936274 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936274 SCANS=2493 41.038399 69661.007812 43.0177 22265.400391 52.9189 13757.94043 55.017601 92321.328125 55.054001 72242.140625 57.033298 12837.459961 65.038498 14966.089844 67.054001 141700.046875 68.996902 59569.871094 69.069603 198651.34375 71.012497 33457.539062 77.038498 34147.730469 79.054001 100588.640625 81.069702 105407.953125 83.048897 12098.240234 85.028198 24063.210938 91.0541 246528.203125 93.069702 77296.570312 95.049004 58642.871094 95.085297 73947.890625 97.064598 11424.19043 103.0541 175762.609375 105.069702 46001.199219 107.049004 67325.28125 107.085403 23620.939453 109.100998 21180.580078 111.0439 17278.859375 115.0541 39664.308594 117.069702 43933.160156 119.049004 19004.439453 119.085403 20496.349609 121.028198 12091.790039 121.064697 47051.691406 123.0439 296597.6875 129.069794 22011.779297 131.049103 64817.28125 131.085403 48886.199219 133.064697 23230.660156 135.0439 32785.960938 135.080399 81749.882812 137.059601 12762.19043 141.069794 62639.609375 144.0569 12141.129883 145.064804 44398.960938 147.044006 67033.882812 148.051804 46298.929688 149.059692 107261.382812 149.095993 11516.730469 151.038895 30090.599609 159.044098 724014.875 159.080505 28242.089844 160.051895 28123.310547 161.059692 141838.15625 162.067093 14399.589844 163.039001 41362.0 163.075394 120379.289062 164.046707 11173.519531 167.033905 21918.650391 169.064804 24754.240234 173.059692 95835.421875 174.067596 14270.040039 175.039001 25990.289062 175.075394 27921.289062 177.054703 353895.375 177.091003 43655.640625 179.070297 26147.359375 187.075302 88426.203125 189.054703 20159.220703 189.091003 17392.050781 195.065201 16312.620117 197.059906 19311.099609 207.065201 215654.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013936275 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalenol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-PMRAARRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936275 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936275 SCANS=2494 41.038399 69740.171875 43.0177 27660.179688 52.917702 13661.370117 52.919201 13616.370117 53.038399 16069.839844 55.017601 92828.640625 55.054001 80062.578125 65.038399 55432.03125 67.054001 164686.53125 68.996803 136238.765625 69.069603 87427.296875 71.012497 23896.039062 77.038399 125632.9375 79.054001 122311.8125 81.069603 84095.773438 91.0541 571109.875 93.069603 70563.890625 95.048897 193562.1875 95.085197 54974.25 102.046303 20938.099609 103.0541 539350.375 105.044601 16515.880859 105.069702 67497.859375 107.048897 115245.171875 107.085297 16229.139648 111.0438 18503.050781 115.054001 132756.984375 116.061401 14770.849609 117.033401 23103.240234 117.069702 63587.589844 118.0411 13170.330078 119.049004 29867.380859 119.085403 15294.530273 121.028198 26920.039062 121.064598 66288.617188 123.0438 242881.71875 128.061905 27458.390625 129.069702 29690.259766 130.041107 13022.879883 131.049103 120289.703125 131.085297 33518.699219 133.064606 22266.650391 135.0439 50399.75 135.080307 56234.378906 141.069702 87462.453125 144.056793 22857.470703 145.064697 57327.359375 147.0439 82169.226562 148.051697 45069.230469 149.059601 64761.96875 151.038895 22322.300781 159.044098 482852.875 159.079803 13474.419922 160.051804 30673.839844 161.059601 81876.65625 162.067307 13224.290039 163.038895 27802.320312 163.075302 38305.078125 169.064697 18021.740234 173.059601 58626.738281 177.054703 176336.953125 179.070297 16896.009766 187.075195 21339.699219 207.065308 21706.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013936276 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="beta-Zearalenol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@@H](O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-PMRAARRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936276 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936276 SCANS=2495 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18858.130859 147.678696 17818.310547 147.696106 16190.290039 147.703094 17994.640625 148.051804 31181.060547 149.059692 78856.8125 151.039001 21788.949219 159.044098 365879.3125 159.080505 17168.130859 160.051895 23795.0 161.059692 121372.6875 163.039001 34681.941406 163.075394 106729.789062 167.033905 18598.599609 169.064697 18629.009766 173.059692 85778.3125 175.039093 23441.710938 175.075394 27566.119141 177.054703 255161.171875 177.091095 47192.460938 179.070297 18565.859375 187.075394 122259.648438 189.054703 23203.269531 189.091095 55802.140625 191.070297 22448.009766 195.065201 24818.859375 197.059799 21283.470703 201.091095 20365.990234 207.065201 528467.6875 211.0755 14985.780273 215.070404 24147.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013936277 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Zearalenol_CE90 [M+H]+ 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201.706894 326.230011 202.432404 332.26001 206.073898 371.290009 208.189697 331.779999 208.837204 324.26001 212.397705 334.01001 212.520401 365.970001 219.407394 353.119995 221.109604 351.320007 226.726395 371.619995 227.759598 353.190002 230.603195 336.859985 231.1604 380.709991 238.5495 356.779999 244.777298 358.309998 248.441803 423.160004 248.582001 634.880005 252.5327 355.380005 252.709106 396.140015 256.887512 363.98999 266.208313 389.980011 266.331207 345.880005 267.794312 402.470001 268.689087 400.309998 269.864014 362.470001 271.804504 408.220001 272.366394 354.070007 277.504486 316.480011 278.51001 322.609985 280.758209 369.600006 283.053894 437.149994 288.615997 351.140015 292.94519 361.5 293.696686 364.200012 294.778412 368.230011 300.792511 356.98999 310.106598 340.290009 312.375 339.529999 321.006287 328.859985 323.864685 373.179993 END IONS BEGIN IONS TITLE=CCMSLIB00013936278 PEPMASS=390.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Roquefortine C_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@]3(C4=CC=CC=C4N[C@@]3([H])N1C(=O)\C(NC2=O)=C/C1=CNC=N1)C(C)(C)C=C INCHI=InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1 INCHIAUX=SPWSUFUPTSJWNG-JJUKSXGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936278 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936278 SCANS=2497 52.9165 3251.0 52.917999 29017.759766 52.919399 24233.609375 154.662506 4622.100098 154.676697 5462.660156 193.071594 262370.40625 198.127396 28409.390625 320.11441 12256.549805 322.1297 485305.5 322.173187 3761.379883 390.192291 1433555.0 END IONS BEGIN IONS TITLE=CCMSLIB00013936279 PEPMASS=390.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Roquefortine C_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@]3(C4=CC=CC=C4N[C@@]3([H])N1C(=O)\C(NC2=O)=C/C1=CNC=N1)C(C)(C)C=C INCHI=InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1 INCHIAUX=SPWSUFUPTSJWNG-JJUKSXGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936279 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936279 SCANS=2498 52.9189 10609.19043 69.069702 59072.941406 108.055603 13009.780273 130.065002 110403.710938 144.080704 10298.570312 149.082108 12537.69043 162.029694 97129.296875 163.061401 39951.550781 165.076996 39210.050781 191.056305 123800.773438 192.064102 121668.023438 193.071899 2739619.5 198.127701 375199.09375 205.071793 24360.210938 261.134613 16804.439453 320.114105 13794.360352 322.129913 541704.25 334.129791 28068.789062 390.192413 126833.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936280 PEPMASS=390.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Roquefortine C_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@]3(C4=CC=CC=C4N[C@@]3([H])N1C(=O)\C(NC2=O)=C/C1=CNC=N1)C(C)(C)C=C INCHI=InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1 INCHIAUX=SPWSUFUPTSJWNG-JJUKSXGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936280 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936280 SCANS=2499 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NAME=Roquefortine C_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@]3(C4=CC=CC=C4N[C@@]3([H])N1C(=O)\C(NC2=O)=C/C1=CNC=N1)C(C)(C)C=C INCHI=InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1 INCHIAUX=SPWSUFUPTSJWNG-JJUKSXGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936281 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936281 SCANS=2500 41.038502 22593.630859 69.044601 287653.875 69.069702 101755.242188 81.044601 379733.25 82.052399 82917.578125 85.039497 312689.96875 93.044601 31074.119141 95.060204 39412.289062 97.039497 142281.859375 106.039902 133599.203125 107.047699 59227.859375 108.055496 713694.3125 109.063301 453476.28125 110.071198 174881.4375 120.055603 227550.359375 122.071198 100860.046875 125.0345 94727.210938 129.069901 26807.25 130.065094 639690.0 132.055603 32796.589844 132.080704 20035.630859 136.050507 68308.757812 137.082108 169654.59375 142.065094 57738.769531 143.072906 23393.910156 144.080795 23533.580078 147.066498 23217.759766 148.050507 58200.460938 149.034607 77134.78125 149.082199 46152.519531 154.064606 25317.320312 155.072998 40916.410156 156.080795 74678.382812 162.0298 131733.0 163.061493 272447.84375 164.069305 46441.050781 165.077103 485462.25 168.080795 90794.28125 169.088699 64353.851562 170.059998 25425.5 176.045502 61775.871094 182.096497 73475.609375 183.104294 150045.234375 191.056396 47009.011719 192.064194 438246.53125 193.072006 1318446.25 196.112198 38616.601562 198.127808 250205.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013936282 PEPMASS=390.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Roquefortine C_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@]3(C4=CC=CC=C4N[C@@]3([H])N1C(=O)\C(NC2=O)=C/C1=CNC=N1)C(C)(C)C=C INCHI=InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1 INCHIAUX=SPWSUFUPTSJWNG-JJUKSXGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936282 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936282 SCANS=2501 41.038399 30216.330078 69.044502 307220.71875 69.069702 72608.929688 81.044502 673134.0 82.052299 231864.0625 83.060204 33739.140625 85.039398 301374.8125 93.044502 101790.507812 94.028503 45092.640625 95.060204 85777.953125 97.039398 249143.671875 106.039803 202303.234375 107.0476 159212.1875 108.055397 956415.8125 109.063301 772755.375 110.071098 292347.46875 120.055496 301254.5625 121.039497 31098.970703 122.071098 93253.21875 125.034401 87911.140625 129.069794 56278.058594 130.065002 711645.375 135.066406 36470.558594 136.0504 68987.882812 137.082108 117989.773438 142.065094 74349.40625 143.0728 47346.269531 147.066498 35647.078125 148.050507 55896.128906 149.0345 90434.6875 154.064896 52156.308594 155.072906 66478.859375 156.080704 54206.988281 162.0298 39258.648438 163.061401 178115.46875 164.069199 35576.0 165.076996 184567.75 168.080704 195776.171875 169.088593 45519.808594 176.045395 49716.738281 181.088593 30803.759766 182.096405 177042.953125 183.104202 87536.40625 192.064102 131962.640625 193.072006 236029.34375 198.127808 81103.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013936283 PEPMASS=390.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Roquefortine C_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@]3(C4=CC=CC=C4N[C@@]3([H])N1C(=O)\C(NC2=O)=C/C1=CNC=N1)C(C)(C)C=C INCHI=InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1 INCHIAUX=SPWSUFUPTSJWNG-JJUKSXGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936283 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936283 SCANS=2502 41.038399 41429.0 54.0336 45809.121094 69.044502 266589.15625 69.069603 47719.289062 81.044502 973887.625 82.052299 467180.125 83.060097 83618.617188 85.039398 215965.796875 93.044502 208684.453125 94.028503 105063.546875 95.060097 111446.882812 97.039398 246472.0625 103.054001 73614.34375 105.044601 41529.539062 106.039803 213082.484375 107.0476 268065.28125 108.055397 880537.625 109.063301 739050.9375 110.071098 283873.34375 115.054001 56907.5 120.055496 282284.96875 121.039497 50056.210938 122.071098 55303.25 125.034401 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INCHI=InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1 INCHIAUX=SPWSUFUPTSJWNG-JJUKSXGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936284 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936284 SCANS=2503 54.033798 33156.898438 69.044601 193554.0625 69.069801 59222.058594 81.044601 628378.8125 82.052399 282112.625 83.060303 49158.660156 85.039497 187326.375 93.044601 119387.609375 94.028702 54637.148438 95.060303 54858.371094 97.039597 128185.453125 103.0541 65834.039062 106.039902 133338.5625 107.047699 152468.09375 108.055603 579465.4375 109.0634 407273.6875 110.071198 156561.46875 115.054199 46232.21875 120.055603 191869.453125 122.071198 59212.230469 125.0345 53189.359375 129.069794 36111.140625 130.065094 632706.75 136.050507 62738.96875 137.082108 91349.257812 142.065201 60147.410156 143.072998 42046.078125 148.050507 38465.238281 149.034607 62463.460938 149.082199 32665.759766 154.065002 78814.671875 155.072906 49133.238281 156.080795 55295.21875 162.0298 135452.484375 163.061401 196435.125 165.077103 292005.9375 167.072998 110895.359375 168.080795 191399.703125 169.088699 41404.578125 176.045502 47792.519531 181.088699 30428.740234 182.096497 164902.65625 183.104202 107696.25 191.056396 116274.09375 192.064194 421289.84375 193.072006 2427816.0 196.112 35722.191406 198.127808 367880.71875 322.129913 393437.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013936285 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalenol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-QDKLYSGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936285 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936285 SCANS=2504 52.916801 1310.339966 52.917801 17079.759766 52.919399 14923.040039 55.017799 1040.469971 67.054001 3132.51001 69.069702 21499.259766 81.069702 13118.330078 85.064697 3318.340088 93.069801 1972.97998 95.085297 9803.379883 97.064598 7717.109863 107.085503 1455.160034 109.100998 9338.639648 113.095901 6626.0 121.100998 17496.070312 123.043999 8941.429688 123.116699 8555.389648 125.0961 5198.25 135.116592 25316.490234 141.090805 22916.929688 149.059601 10144.870117 154.676102 1147.540039 161.059494 9740.929688 163.075195 42141.710938 165.018204 4632.419922 167.033493 8451.589844 173.059998 1202.680054 175.075195 4764.100098 177.054504 23272.75 177.090393 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SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalenol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-QDKLYSGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936286 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936286 SCANS=2505 41.038502 37074.160156 55.0177 30355.419922 67.054001 48396.71875 69.069702 247030.90625 79.0541 32540.269531 81.069702 81327.601562 85.028198 34152.28125 93.069702 42169.421875 95.085297 82469.710938 97.064598 47513.921875 109.100998 46265.550781 121.100998 61510.078125 123.043999 106601.820312 125.096001 31425.570312 135.116699 30966.769531 141.090897 45021.808594 149.059601 74234.070312 161.059601 98668.921875 163.075302 132474.296875 173.059601 50179.199219 175.039001 26595.730469 175.075302 40591.25 177.054596 73868.53125 177.091003 35377.078125 187.075302 131923.703125 189.054596 26979.689453 189.090897 287515.21875 191.070206 65069.300781 195.065201 57554.78125 201.091003 44292.421875 205.085693 31167.810547 207.065201 1029956.125 207.101593 104936.578125 215.070206 52253.519531 217.085907 58451.441406 229.085907 25082.589844 251.0914 23699.529297 257.153503 23517.210938 267.138 31260.919922 275.127899 44690.398438 285.148499 43008.039062 303.15921 134786.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013936287 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalenol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-QDKLYSGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936287 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936287 SCANS=2506 41.038399 57938.808594 52.917702 14666.259766 52.9193 13388.459961 55.0177 64367.929688 55.0541 41466.988281 67.054001 98024.523438 69.069702 277598.28125 71.012604 34328.121094 79.054001 66085.757812 81.069702 106009.132812 83.049004 11345.849609 85.028198 42153.628906 91.0541 41715.441406 93.069702 64912.171875 95.049004 16132.660156 95.085297 83531.257812 97.064598 24480.380859 103.0541 14938.589844 105.069702 17048.150391 107.049004 15988.400391 107.085403 22235.339844 109.100998 30213.929688 119.085403 13280.900391 121.100998 23514.800781 123.0439 220755.015625 131.049103 11596.200195 131.085495 18862.960938 135.080399 38281.75 137.059601 12505.75 141.069794 13566.730469 145.064697 15405.55957 147.044006 38315.671875 148.051804 21883.820312 149.059601 99727.640625 151.038895 19759.0 159.044006 303076.1875 159.080307 18566.509766 160.051895 12185.570312 161.059692 146714.0625 163.039001 32288.210938 163.075394 160717.375 165.018295 11429.379883 167.033798 25073.669922 173.059692 90860.859375 175.039001 37031.210938 175.075302 41949.378906 177.054596 215971.359375 177.091003 71260.703125 179.070206 17528.169922 187.075394 174928.59375 189.054703 30427.699219 189.090897 93817.601562 191.070297 34196.46875 193.0495 16120.629883 195.065094 38328.289062 197.059799 20581.289062 201.091095 30165.880859 205.085495 19885.660156 207.065201 764835.4375 207.101593 12470.969727 211.075394 17136.449219 215.070297 30682.529297 215.106598 15777.040039 217.085999 16898.310547 END IONS BEGIN IONS TITLE=CCMSLIB00013936288 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalenol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-QDKLYSGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936288 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936288 SCANS=2507 41.038399 62368.328125 43.0177 19748.240234 52.917599 14856.30957 52.919399 13317.19043 55.0177 80920.609375 55.0541 67369.15625 65.038498 13525.570312 67.054001 133839.390625 68.996902 54190.179688 69.069702 174982.09375 71.012604 29945.820312 77.038498 30635.349609 79.054001 93906.96875 81.069702 98815.351562 85.028198 20795.960938 91.0541 221291.125 93.069702 71945.640625 95.049004 52754.78125 95.085403 69521.070312 103.0541 157268.15625 105.069801 40493.949219 107.049004 60507.128906 107.085403 21024.949219 109.101097 19368.619141 111.0439 15962.349609 115.0541 36108.859375 117.069801 38720.371094 119.049103 18630.470703 119.085403 17825.320312 121.064697 42255.808594 123.0439 264731.6875 129.069794 18540.019531 131.049103 59404.28125 131.085495 43206.890625 133.064697 20704.960938 135.044006 28898.519531 135.080399 73089.882812 141.069794 56744.160156 145.064804 40965.609375 147.044006 60826.058594 148.051895 41434.03125 149.059692 97472.679688 151.039001 27702.419922 159.044098 635687.0625 159.080505 24451.140625 160.051895 25771.330078 161.059692 125764.882812 163.039001 37685.640625 163.075394 107493.007812 167.033905 20094.849609 169.064804 22054.070312 173.059692 86508.390625 175.039001 26039.929688 175.075394 24897.279297 177.054703 316022.59375 177.091095 39017.359375 179.070297 22671.900391 187.075394 79282.382812 189.054703 20177.779297 189.091095 14987.099609 195.065201 14556.669922 197.059799 18107.890625 207.065201 190138.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013936289 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalenol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-QDKLYSGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936289 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936289 SCANS=2508 41.038399 57962.011719 43.0177 22980.609375 52.917801 15708.30957 53.038399 14385.589844 55.017601 76382.3125 55.054001 69958.9375 65.038399 47560.171875 67.054001 143929.359375 68.996902 117403.3125 69.069603 71816.640625 71.012497 21057.339844 77.038399 107334.851562 79.054001 108922.476562 81.069702 74039.648438 91.0541 487968.875 93.069702 63692.371094 95.049004 162490.234375 95.085297 47634.429688 102.046303 17808.480469 103.0541 454510.34375 105.044601 13349.259766 105.069702 57307.328125 107.048897 97455.523438 107.085403 13449.299805 111.0439 16227.370117 115.054001 110334.257812 116.061501 13093.240234 117.033401 19263.519531 117.069702 51325.460938 119.049004 26190.400391 121.028297 22056.199219 121.064697 58374.230469 123.0439 204163.921875 128.061905 21347.869141 129.069702 25430.800781 131.049103 101709.703125 131.085403 28678.519531 133.064697 19217.5 135.0439 43209.589844 135.080399 47560.691406 141.069702 73892.367188 144.0569 19069.849609 145.064697 48961.308594 147.044006 71539.578125 148.051697 37219.699219 149.059601 54674.941406 151.038895 17967.390625 159.044098 405405.46875 160.051895 25754.300781 161.059601 68018.421875 163.038895 24363.789062 163.075302 31521.740234 169.064697 16084.139648 173.059692 50620.519531 177.054703 145769.90625 179.070297 14297.839844 187.075302 17120.589844 207.065308 18394.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013936290 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="alpha-Zearalenol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-QDKLYSGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936290 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936290 SCANS=2509 51.0228 31666.939453 53.038399 12967.160156 55.0177 57077.101562 55.0541 42132.339844 63.0229 11769.620117 65.038399 100452.898438 67.054001 101322.03125 68.996902 107240.609375 69.069702 118690.71875 71.012604 20265.480469 77.038399 177819.046875 79.054001 86858.328125 81.069702 63447.390625 85.028198 17917.640625 89.038399 24264.519531 91.0541 313610.75 93.069702 47862.519531 95.049004 211018.84375 95.085297 47131.859375 102.046303 28283.5 103.0541 225178.578125 105.044601 22728.970703 105.069702 32888.398438 107.049004 60820.820312 107.085403 12121.849609 109.100998 13297.519531 115.0541 127953.421875 117.033401 13895.679688 117.069702 27224.910156 118.041199 12103.070312 119.049004 16378.370117 121.064697 27272.150391 123.0439 168028.28125 128.061905 26210.849609 129.069702 14503.990234 131.049103 54479.378906 131.085403 18083.869141 133.064697 12058.160156 135.0439 21523.189453 135.080399 34788.761719 141.069702 44117.628906 145.064697 34144.210938 147.0439 63652.78125 147.667999 19505.990234 147.677094 24916.759766 147.697601 24339.640625 147.707108 22179.210938 148.051804 26092.130859 149.059601 68505.390625 151.038895 16904.210938 159.044006 306692.03125 159.080399 14531.830078 160.051804 19623.310547 161.059601 106295.65625 163.038895 30060.410156 163.075302 93638.3125 167.033798 15743.040039 169.064606 14840.099609 173.059601 74761.25 175.038895 21302.480469 175.075302 24830.630859 177.054596 215647.9375 177.090897 40956.101562 179.070206 16786.800781 187.075302 110603.921875 189.054596 20450.130859 189.090897 50200.5 191.070007 20292.5 195.065094 20956.460938 197.059692 19587.210938 201.090897 19105.890625 205.085403 12444.490234 207.065201 438712.5 211.075195 14576.349609 215.070206 20621.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013936291 PEPMASS=321.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Zearalenol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1 INCHI=InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 INCHIAUX=FPQFYIAXQDXNOR-QDKLYSGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936291 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936291 SCANS=2510 40.057499 288.029999 40.1409 276.070007 40.631901 283.820007 40.746399 264.220001 41.0023 854.02002 41.038399 137861.453125 41.040401 544.950012 41.205898 243.050003 41.3923 231.740005 41.481201 308.269989 41.755299 265.559998 41.9599 223.919998 42.448898 269.579987 42.683899 259.119995 42.895802 264.600006 43.0177 58504.75 43.019798 389.709991 43.203201 238.570007 43.378399 221.970001 43.453701 232.690002 43.480499 239.649994 43.579102 251.910004 43.594601 252.899994 43.7024 241.429993 44.2906 265.100006 44.694698 283.309998 44.866501 235.020004 44.906101 269.700012 45.0331 242.059998 45.0336 514.039978 45.107101 278.920013 45.1106 267.25 45.909801 256.73999 45.956299 256.279999 46.014198 250.080002 46.069698 242.740005 46.092098 273.670013 46.187801 235.179993 46.221802 264.929993 46.260601 281.890015 46.4855 245.059998 46.525902 286.329987 46.685799 234.899994 46.8745 278.75 47.137001 256.709991 47.226601 276.690002 47.337002 246.910004 47.347099 265.26001 47.713299 260.220001 47.793701 311.070007 47.852402 247.779999 48.0196 258.480011 48.044998 229.860001 48.160301 213.270004 48.246101 290.790009 48.416599 238.949997 48.938499 233.539993 49.042599 258.040009 49.0578 237.039993 49.274899 282.140015 49.462502 233.070007 49.536499 247.75 49.6674 255.309998 49.779598 215.139999 50.015099 1188.390015 50.042801 300.630005 50.2369 238.699997 50.299198 229.740005 50.445099 225.119995 50.4585 236.660004 50.844799 231.220001 50.850399 245.610001 51.0228 15597.379883 51.053398 278.730011 51.1273 270.619995 51.294498 288.279999 51.992199 272.290009 52.062401 231.179993 52.146301 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176.251602 282.26001 177.055099 1322.560059 177.090805 278.619995 178.078293 777.609985 181.065094 4347.410156 183.322006 320.059998 184.343399 281.769989 184.757401 315.660004 185.059692 4055.399902 186.068695 744.830017 186.852707 268.519989 187.075607 5165.52002 187.1465 245.050003 189.055695 979.719971 190.027695 291.049988 197.059799 5491.870117 200.0383 254.350006 200.332596 275.679993 204.318298 285.160004 204.624603 297.380005 205.598404 272.799988 209.329605 280.519989 210.066193 373.859985 210.521896 316.540009 211.398102 244.589996 212.558304 289.98999 213.837006 272.290009 214.167694 252.050003 217.832001 261.679993 218.193207 327.100006 219.629807 314.079987 219.662598 243.990005 222.411407 276.459991 230.531097 272.619995 234.225998 333.920013 244.552994 318.570007 247.0242 299.279999 250.661697 302.109985 251.780594 304.549988 251.972 256.290009 262.509094 241.869995 264.309601 377.01001 264.427795 314.339996 267.982605 264.200012 271.820404 285.73999 285.870514 250.580002 290.040588 277.829987 294.0065 274.040009 300.624207 245.809998 304.596985 251.699997 306.705994 281.119995 308.010712 355.549988 308.341309 281.420013 308.4646 270.959991 308.638794 286.730011 310.632385 299.350006 318.348389 281.480011 320.296204 257.570007 323.445801 238.589996 325.801086 282.890015 329.636688 272.049988 END IONS BEGIN IONS TITLE=CCMSLIB00013936292 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclopiazonic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(=O)C(C(C)=O)=C1O)C2(C)C)=CC=C3 INCHI=InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1 INCHIAUX=SZINUGQCTHLQAZ-DQYPLSBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936292 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936292 SCANS=2511 41.038399 128.679993 43.018101 354.220001 45.033401 174.259995 52.915901 151.600006 52.917 742.380005 52.917702 1017.51001 52.9184 1243.160034 52.9193 1697.949951 52.919899 209.559998 52.920601 197.910004 55.017799 132.940002 55.054001 729.460022 57.069698 751.48999 58.064999 1703.359985 67.054001 602.429993 69.069603 1566.170044 70.065002 3573.110107 71.085197 196.820007 72.080597 561.080017 81.069603 1718.439941 83.048897 125.959999 83.085197 1352.72998 85.028198 179.240005 85.100899 88.239998 89.059402 226.580002 93.069603 222.830002 95.085297 2261.350098 96.0886 87.220001 97.028297 1229.72998 97.064499 211.020004 97.100899 1341.839966 98.053497 139.929993 98.059898 60281.160156 99.0439 934.01001 100.075401 251.539993 105.069603 85.589996 107.085197 311.070007 109.100899 1350.449951 111.080299 224.25 111.1166 229.410004 112.075798 269.98999 113.023003 237.029999 114.091103 501.339996 119.085197 146.0 121.064796 76.589996 121.100899 536.140015 122.0606 131.050003 123.1166 478.630005 124.039101 697.710022 125.013298 140.5 125.023201 12401.110352 125.059601 102.190002 125.095901 150.550003 128.106705 179.460007 130.065002 9750.589844 133.100906 204.190002 135.116592 532.210022 136.075699 6269.410156 137.132507 90.220001 138.091293 195.970001 139.075195 3548.47998 139.111694 81.610001 140.034805 158.589996 140.070496 39465.269531 142.049805 8724.94043 143.033798 1754.589966 147.116501 115.209999 149.132507 317.269989 154.065002 10964.669922 154.086197 2564.030029 154.662704 1151.959961 154.676605 1188.880005 156.080704 1054.680054 161.095795 184.899994 161.132004 83.029999 164.070602 9677.790039 165.054306 494.690002 167.072998 2543.620117 168.080704 5223.209961 180.081406 452.700012 181.088806 1955.160034 181.474792 161.270004 182.043701 113.419998 182.063004 182.089996 182.0811 636789.875 182.098099 208.949997 182.690704 126.910004 184.112595 354.570007 194.096695 365.209991 195.1035 124.639999 195.434296 228.800003 196.092804 144.119995 196.112 747556.9375 196.130493 211.669998 196.793503 181.050003 197.119705 6248.009766 198.127701 1626.189941 208.1129 422.570007 224.130295 111.940002 225.138504 1040.76001 281.091888 1962.880005 319.143707 440.600006 320.127014 313.600006 337.154785 6312.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013936293 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclopiazonic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(=O)C(C(C)=O)=C1O)C2(C)C)=CC=C3 INCHI=InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1 INCHIAUX=SZINUGQCTHLQAZ-DQYPLSBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936293 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936293 SCANS=2512 41.038502 1582.189941 42.033798 1599.170044 43.017799 9613.05957 52.917999 22021.970703 52.919701 6513.589844 55.0177 5608.939941 55.0541 7081.27002 58.064999 3148.429932 67.0177 13264.94043 67.054001 1876.849976 69.069702 2276.97998 70.065002 118284.671875 71.012604 1252.26001 72.080597 18212.470703 79.0541 3128.0 81.069603 2093.350098 83.049004 15145.5 84.080704 1235.920044 85.028297 4483.799805 94.065002 1717.26001 95.049103 1111.579956 95.085197 1311.380005 96.044296 2596.899902 97.028297 8118.839844 98.059898 167907.859375 100.0392 2139.070068 108.080704 7381.509766 112.0756 5934.790039 114.091301 1928.839966 116.070503 1385.849976 117.057297 4202.149902 122.059998 4729.689941 124.039299 2534.439941 125.023201 88686.25 129.069794 2234.429932 130.065094 15024.099609 136.075699 23079.439453 140.070496 136313.421875 141.069794 9926.75 142.049805 6518.709961 143.033798 21880.339844 154.065094 66697.648438 154.076996 2052.179932 154.662704 953.830017 154.676895 1131.219971 155.072906 11506.629883 156.080795 4560.799805 164.070602 17380.369141 167.072906 113036.117188 168.080704 52361.050781 169.075897 5101.060059 169.101303 3836.139893 179.085602 12289.910156 180.080795 20902.710938 181.088593 133379.4375 182.081207 38466.179688 194.096497 21278.189453 195.104294 3875.159912 196.112 369856.96875 197.070908 2580.02002 263.081512 1528.219971 END IONS BEGIN IONS TITLE=CCMSLIB00013936294 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclopiazonic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(=O)C(C(C)=O)=C1O)C2(C)C)=CC=C3 INCHI=InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1 INCHIAUX=SZINUGQCTHLQAZ-DQYPLSBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936294 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936294 SCANS=2513 41.038502 3312.22998 42.033699 4587.200195 43.0177 14524.519531 43.0541 1057.300049 52.917599 13027.419922 52.919201 14900.129883 53.038502 844.219971 55.0177 6432.129883 55.041599 815.0 55.0541 10690.5 58.064999 2794.389893 67.0177 32975.839844 67.054001 2615.949951 68.049301 882.630005 69.033302 1880.339966 69.069702 1625.290039 70.064903 183052.9375 71.012604 1336.930054 72.080597 17442.230469 77.038498 926.539978 79.054001 4039.050049 81.069702 1659.030029 83.049004 14590.969727 84.080597 2854.02002 85.028198 4195.600098 91.0541 1437.689941 94.065002 2972.72998 95.049004 2996.189941 96.044197 2411.26001 97.028297 10015.0 98.059898 120701.117188 100.0392 1778.599976 108.080597 7621.330078 112.0756 4038.810059 115.0541 2952.620117 117.057198 9777.110352 118.065201 990.01001 122.059998 3184.090088 124.039101 1956.650024 125.023201 53074.429688 128.061996 2910.97998 129.069794 6372.779785 130.065002 17305.160156 131.0728 1218.660034 136.075607 8054.75 140.070496 45766.238281 141.069794 24421.289062 142.049805 2435.72998 142.064896 2392.860107 143.033905 12619.669922 145.064697 1258.97998 152.062195 869.47998 153.057098 5601.950195 153.070007 3709.810059 154.065796 95228.148438 154.662903 960.570007 155.072403 14017.0 155.0858 965.969971 156.080597 5294.649902 164.070602 4035.179932 165.070206 1125.449951 166.065308 3386.52002 167.072906 170445.84375 168.080902 56224.289062 169.075897 8936.830078 169.101395 2965.840088 178.077606 3349.02002 179.085297 11885.400391 180.080795 87785.296875 181.088501 171746.734375 182.082993 4186.560059 192.0811 889.919983 194.096497 29744.880859 195.104202 4810.259766 196.112 108639.140625 197.070801 1252.630005 END IONS BEGIN IONS TITLE=CCMSLIB00013936295 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyclopiazonic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(=O)C(C(C)=O)=C1O)C2(C)C)=CC=C3 INCHI=InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1 INCHIAUX=SZINUGQCTHLQAZ-DQYPLSBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936295 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936295 SCANS=2514 52.918499 1324.839966 55.0177 2950.659912 55.041599 1665.109985 55.0541 5397.799805 58.064999 2037.0 67.0177 20893.539062 67.0541 1391.640015 70.064903 99287.710938 72.080597 8902.0 77.038498 2319.300049 79.0541 1803.26001 83.049004 6766.899902 85.028297 2530.919922 91.0541 1448.550049 94.065002 1499.040039 95.049004 3554.830078 96.044296 1410.300049 97.028297 4810.700195 98.059898 95371.820312 103.0541 1458.25 108.080597 3398.830078 112.0756 2641.580078 115.0541 17586.449219 117.057198 6071.279785 122.059998 2096.340088 124.0392 1585.01001 125.023201 36519.851562 127.054199 6910.870117 128.061996 7573.080078 129.069794 4180.859863 130.065002 15343.540039 136.075699 12881.070312 139.054199 11645.80957 139.075104 1353.97998 140.0616 1766.51001 140.070602 70700.09375 141.069794 18038.830078 142.049805 4739.799805 142.064804 1604.890015 143.033798 17213.5 145.064697 9390.549805 147.661896 2880.699951 147.666702 12842.589844 147.675598 24505.539062 147.680603 2803.409912 147.695801 15707.879883 147.703293 19712.439453 147.710907 8831.200195 152.061996 19083.029297 153.057098 10673.820312 153.069901 18868.929688 154.065002 86446.03125 154.077301 3943.080078 155.060104 3055.800049 155.072906 7672.419922 156.080704 4573.779785 164.070602 13092.879883 165.070007 5223.209961 166.065094 19142.25 167.072906 120730.046875 168.080704 39289.820312 169.076004 5870.600098 169.101395 2030.310059 178.077896 3482.52002 179.085693 7839.27002 180.080795 128248.75 181.088593 109922.5625 182.0811 119178.453125 192.080994 1632.26001 194.096497 23893.289062 195.104401 3325.300049 196.112 419743.6875 197.070908 1934.819946 263.081604 2340.530029 281.09201 1949.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013936296 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclopiazonic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(=O)C(C(C)=O)=C1O)C2(C)C)=CC=C3 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109.760002 326.571808 97.209999 328.320587 102.739998 329.186188 125.239998 329.274689 111.550003 329.87561 108.32 332.072388 98.379997 340.213104 96.25 341.084106 98.239998 342.421906 124.510002 344.228607 107.309998 347.635712 102.529999 END IONS BEGIN IONS TITLE=CCMSLIB00013936299 PEPMASS=384.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diacetoxyscirpenol_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-NMAPUUFXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936299 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211.111694 163136.75 217.122299 112438.96875 219.137894 36317.75 229.122192 391100.34375 247.132904 401998.34375 265.143494 55051.179688 289.143494 79296.296875 307.154114 233260.453125 349.16449 36430.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013936300 PEPMASS=384.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diacetoxyscirpenol_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-NMAPUUFXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936300 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936300 SCANS=2519 43.017799 32332.519531 79.0541 40833.511719 81.069702 84698.617188 93.069801 74871.1875 95.049004 85939.390625 95.085403 40068.078125 97.064697 86941.671875 105.069801 428424.625 107.049103 47474.269531 107.085403 193200.578125 109.064697 79685.546875 113.059601 31085.839844 119.085503 52605.390625 121.064697 105015.273438 123.043999 25068.25 123.080399 73561.648438 125.059601 146637.90625 129.069794 23313.179688 131.085495 84933.601562 133.064804 25291.550781 133.101105 27459.169922 137.059692 32938.539062 141.054596 51009.71875 143.085495 122266.109375 145.101196 121738.046875 147.080399 32955.398438 147.116806 24904.759766 155.085495 48515.671875 156.093399 23119.349609 157.101196 213572.34375 159.080505 50877.410156 159.116898 119810.3125 161.0961 44823.160156 163.111694 34630.949219 168.093307 34100.429688 169.101196 74965.296875 170.108994 22302.240234 171.116806 173184.15625 173.0961 61778.789062 173.132507 95929.132812 175.111694 80014.507812 181.101105 99495.5 183.116806 177840.265625 187.111694 90350.820312 189.127396 32634.949219 193.101196 34878.738281 196.088196 21655.039062 199.111801 272605.1875 201.127396 159332.40625 211.111694 98978.4375 217.122406 61485.21875 229.122299 147910.734375 247.132996 86785.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013936301 PEPMASS=384.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diacetoxyscirpenol_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-NMAPUUFXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936301 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936301 SCANS=2520 43.0177 60095.089844 52.919102 17827.070312 55.0177 16049.360352 67.054001 36092.019531 69.033302 22774.070312 79.054001 96307.992188 81.069702 118057.007812 83.049004 20800.279297 91.0541 65797.242188 93.069702 114241.359375 95.049004 110626.421875 95.085297 66821.4375 97.064598 125255.507812 105.069801 556295.5625 107.049004 52305.320312 107.085403 184656.796875 109.064697 85949.953125 113.059601 22162.730469 117.069801 49136.398438 119.049004 18054.689453 119.085503 95672.421875 121.064697 115084.28125 123.043999 25333.880859 123.080299 73715.578125 125.059601 98400.078125 128.061996 27387.289062 129.069794 64413.121094 131.085495 156943.1875 133.064804 31241.789062 133.101105 37106.511719 135.080399 15947.879883 137.059692 25384.890625 141.054703 31972.490234 141.069794 35089.871094 142.077698 91892.296875 143.085495 214353.28125 144.093307 18296.699219 145.064804 31667.830078 145.101105 156177.03125 147.080399 40563.328125 147.116806 30666.529297 153.069901 19178.720703 155.085495 104601.65625 156.093399 88502.078125 157.101196 193882.0 158.072601 16225.620117 158.1091 17357.089844 159.080505 61471.800781 159.116898 117032.507812 161.0961 35629.648438 163.111801 18826.830078 166.077805 37390.800781 168.093399 89173.828125 169.101196 69880.453125 170.108994 19010.589844 171.080597 20334.0 171.116806 120369.226562 172.088303 15422.469727 173.0961 45403.46875 173.132507 56617.039062 175.111694 56509.308594 181.101196 75060.03125 183.116898 102987.773438 184.088394 19592.220703 187.111801 40404.160156 189.127502 18991.589844 193.101303 26833.099609 196.088394 32672.220703 199.111893 105222.101562 201.127502 51489.691406 211.111893 33864.46875 217.122498 17955.160156 229.122498 30459.439453 END IONS BEGIN IONS TITLE=CCMSLIB00013936302 PEPMASS=384.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diacetoxyscirpenol_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-NMAPUUFXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936302 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936302 SCANS=2521 43.0177 80559.523438 55.017601 21517.330078 55.054001 21053.689453 67.054001 64358.371094 69.033302 23911.269531 77.038399 33911.949219 79.054001 169169.765625 81.069603 124129.828125 83.048897 21981.650391 91.054001 161084.015625 93.069702 119522.617188 95.048897 141985.5625 95.085297 72169.132812 97.064598 104361.8125 103.054001 24375.189453 105.069702 645481.1875 107.049004 44427.128906 107.085403 133204.046875 109.064598 75212.046875 115.0541 31825.830078 117.069801 79905.257812 119.085403 120251.171875 121.064697 94582.007812 123.080299 46170.351562 125.059601 44548.761719 128.061905 97161.40625 129.069794 117931.5625 130.077606 36821.660156 131.085403 166041.984375 133.064697 24801.470703 133.101105 31570.519531 141.069794 76698.882812 142.077606 186378.9375 143.085495 203513.09375 144.093307 36179.601562 145.064804 38443.648438 145.101105 117740.773438 147.080399 30218.289062 147.116806 19210.419922 153.069794 65605.1875 154.077698 29671.189453 155.085495 121753.117188 156.093307 123238.570312 157.101105 100257.578125 158.072601 27104.869141 159.080505 45251.800781 159.116806 54432.339844 161.0961 19653.939453 165.069901 33948.191406 166.077805 52674.089844 167.085602 20520.429688 168.093399 86258.398438 169.101196 43833.21875 171.080505 21171.25 171.116806 40604.371094 172.088303 18400.359375 173.0961 25371.910156 175.111694 25154.179688 178.077805 18812.400391 181.064697 21796.820312 181.101196 30604.160156 183.116898 33414.890625 184.088303 20344.050781 196.088394 21760.740234 199.111801 26779.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013936303 PEPMASS=384.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diacetoxyscirpenol_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-NMAPUUFXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936303 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936303 SCANS=2522 43.0177 92369.84375 55.0177 23782.820312 55.0541 30564.25 65.038399 22817.880859 67.054001 84254.53125 69.033302 21000.580078 77.038399 67023.34375 79.054001 227557.15625 81.069702 104241.820312 91.0541 290343.78125 93.069702 99262.460938 95.049004 186920.25 95.085403 61796.730469 97.064598 59438.289062 103.0541 54790.0 105.069801 633145.4375 107.049004 32368.429688 107.085403 71142.882812 109.064697 53835.320312 115.054199 78463.429688 116.061996 29210.0 117.069801 89745.921875 119.085503 107162.257812 121.064796 62378.621094 123.080399 20776.960938 128.061996 190331.171875 129.069901 161616.59375 130.077698 57380.328125 131.085495 114230.976562 133.101196 19452.529297 141.069901 158610.25 142.077698 214692.796875 143.085602 135494.59375 144.093399 31420.660156 145.064896 48495.230469 145.101196 54149.21875 153.069901 122624.398438 154.077805 36570.890625 155.085602 105318.507812 156.093399 96181.6875 157.101196 36801.449219 158.0728 24042.400391 159.080597 26312.210938 165.070007 56360.28125 166.077805 42174.5 167.085693 38034.449219 168.093506 48257.910156 169.101196 21209.220703 178.077805 23147.630859 181.064896 26302.880859 END IONS BEGIN IONS TITLE=CCMSLIB00013936304 PEPMASS=384.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diacetoxyscirpenol_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-NMAPUUFXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936304 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936304 SCANS=2523 41.038502 22474.5 43.0177 97483.351562 52.9193 15831.80957 53.038399 23065.669922 55.0177 22671.589844 55.0541 33872.929688 65.038399 42385.640625 67.054001 86332.398438 77.038399 114196.71875 79.054001 254937.578125 81.069702 72772.179688 91.0541 377485.5625 93.069702 64804.828125 95.049004 248743.296875 95.085403 37534.578125 97.064697 27721.509766 103.0541 87960.75 105.044601 23132.570312 105.069801 497086.96875 107.049004 21381.419922 107.085403 30581.029297 109.064697 32194.970703 115.0541 147616.859375 116.061897 45838.179688 117.069801 79987.3125 119.085503 73003.929688 121.064697 34260.308594 127.054199 20532.900391 128.061996 263394.25 129.069794 182800.1875 130.077606 50299.5 131.085495 57416.828125 141.069794 252244.578125 142.077698 167094.0 143.085495 76252.203125 144.093399 15888.25 145.064804 51702.148438 145.101105 19684.970703 152.062103 36090.179688 153.069901 144928.40625 154.077698 30240.300781 155.085495 77355.007812 156.093399 44724.199219 157.064804 16593.509766 165.069901 76193.148438 166.077805 24852.980469 167.085602 43108.050781 168.093399 17407.490234 178.077698 18553.380859 181.064896 22680.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013936305 PEPMASS=384.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diacetoxyscirpenol_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-NMAPUUFXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936305 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936305 SCANS=2524 65.038399 34384.140625 67.054001 53125.011719 77.038399 102404.617188 79.054001 172610.84375 81.069702 83071.132812 91.054001 235954.890625 93.069702 79690.421875 95.048897 185740.875 95.085297 45453.421875 97.064598 65373.390625 103.0541 56458.070312 105.069702 488631.15625 107.049004 34940.039062 107.085403 94248.648438 109.064598 55093.691406 115.0541 127482.789062 116.061897 27215.660156 117.069801 66821.617188 119.085403 82193.203125 121.064697 71074.78125 123.080299 37254.859375 125.059601 44913.640625 128.061996 202838.28125 129.069794 137227.375 130.077606 33080.199219 131.085403 110185.09375 133.101105 22673.050781 141.069794 191361.0 142.077698 146759.1875 143.085495 152463.1875 144.093307 22144.640625 145.064804 54137.648438 145.101105 90579.648438 147.080399 24349.679688 152.061996 48116.839844 153.069794 104978.257812 154.077698 28541.550781 155.085495 108999.867188 156.093307 84230.421875 157.101105 106505.640625 159.080505 43790.539062 159.116806 59131.679688 161.0961 21808.529297 165.069901 73573.09375 166.077698 43315.660156 167.085602 32774.460938 168.093307 65379.949219 169.101196 44452.511719 171.080505 21008.070312 171.116806 64776.621094 173.096207 28789.019531 173.132507 29659.150391 175.111801 32298.730469 178.077805 22439.060547 181.064804 24229.800781 181.101196 45138.050781 183.116898 61297.410156 187.111801 26160.359375 196.088394 25442.279297 199.111893 77028.328125 201.127594 36982.980469 211.111893 25785.990234 229.122498 31233.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013936306 PEPMASS=297.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deoxynivalenol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 INCHIAUX=LINOMUASTDIRTM-QGRHZQQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936306 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936306 SCANS=2525 52.917801 15433.379883 52.919399 11475.80957 55.0177 7649.52002 69.033302 21904.109375 79.054001 10678.950195 81.069702 9962.280273 83.048897 12086.139648 85.028198 6087.040039 93.069603 8628.009766 95.048897 15096.410156 97.064499 25163.789062 99.0438 6252.77002 105.069702 8905.540039 107.048897 10638.780273 107.085297 7431.169922 109.064598 24025.400391 121.064598 21258.669922 123.0439 14703.540039 125.059502 81380.507812 133.064606 10882.849609 135.080307 10401.360352 137.059601 56645.691406 145.064606 7069.560059 145.101105 12669.179688 147.080307 11766.320312 149.059601 8223.44043 149.095993 8020.310059 157.101105 12902.330078 159.080399 24341.429688 159.116699 20288.160156 161.059601 21373.789062 161.095901 20538.929688 163.075302 14662.110352 165.090897 18586.869141 169.101196 6895.180176 173.095993 30777.0 175.075302 63397.519531 175.111603 20533.5 177.090897 36959.808594 185.095993 25977.039062 187.111603 44256.121094 189.091003 52225.460938 191.106598 12267.719727 197.0961 10278.240234 201.091003 38901.808594 203.106705 164297.703125 205.085999 13261.900391 213.091003 39626.570312 215.106705 23001.339844 219.101593 62154.5 231.101593 124284.71875 233.117203 22611.330078 249.112198 151543.734375 251.127899 17578.990234 261.112305 37874.289062 267.122894 9258.780273 279.122894 19682.289062 297.133514 61533.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013936307 PEPMASS=297.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deoxynivalenol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 INCHIAUX=LINOMUASTDIRTM-QGRHZQQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936307 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936307 SCANS=2526 43.0177 32623.330078 55.017601 15092.05957 67.054001 15223.219727 69.033203 49316.578125 79.054001 37868.761719 81.069603 28000.789062 83.048897 23074.810547 85.028198 13968.769531 91.054001 16736.070312 93.069603 25729.570312 95.048897 36085.980469 97.064499 46378.710938 103.038696 9594.620117 105.069603 37237.308594 107.048897 21391.320312 107.085297 16187.269531 109.064598 47275.980469 111.0438 10146.610352 117.069702 14386.639648 119.085297 19578.519531 121.064598 53862.871094 123.0438 30420.830078 123.0802 11680.419922 125.059502 104340.640625 129.069702 13865.80957 131.085297 28553.410156 133.064606 27395.189453 133.100998 14099.650391 135.0802 22212.710938 137.059494 71766.203125 142.077606 13932.269531 143.085403 16538.320312 145.064697 18739.349609 145.100998 33772.019531 147.080307 27676.330078 149.059601 14537.120117 149.095901 18763.089844 157.100998 37159.359375 158.072495 11058.259766 159.080399 50424.410156 159.116699 24659.009766 161.059601 49961.5 161.095901 45419.371094 162.067398 9286.629883 163.075302 22829.099609 165.091003 13170.820312 169.101105 12350.660156 171.080399 9915.900391 172.088196 9959.030273 173.095993 48733.558594 174.067505 10889.959961 175.075302 93296.03125 175.111694 37864.359375 177.090897 42667.410156 185.095993 40235.328125 187.075302 10159.769531 187.111694 21016.150391 188.083206 12651.94043 189.090897 49180.910156 191.106598 10986.790039 201.090897 37497.898438 203.106598 94863.25 213.091003 25780.099609 219.101593 17041.720703 231.101593 36569.488281 249.112198 15278.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013936308 PEPMASS=297.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deoxynivalenol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 INCHIAUX=LINOMUASTDIRTM-QGRHZQQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936308 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936308 SCANS=2527 41.038399 11297.879883 43.0177 52785.390625 52.917702 14200.080078 52.919201 12458.05957 55.017601 19512.439453 55.054001 15736.509766 57.033298 8348.219727 67.054001 30915.820312 69.033302 48095.878906 77.038399 12598.889648 79.054001 67462.679688 81.069603 42127.378906 83.048897 25788.019531 85.028198 16625.439453 91.054001 62463.570312 93.069702 36560.121094 95.048897 54507.5 95.085403 7906.02002 97.064598 44309.980469 103.038803 10605.469727 105.069702 84095.453125 107.048897 29196.529297 107.085403 18133.160156 109.028297 7376.370117 109.064598 52630.800781 111.0439 10121.719727 115.0541 12945.790039 117.069702 32216.349609 119.049004 6771.040039 119.085403 39849.578125 121.064598 73469.398438 123.0439 26213.490234 123.080299 10826.929688 124.051697 7862.560059 125.059601 60402.808594 128.061996 18396.859375 129.069794 39812.890625 130.077606 10485.320312 131.085403 43781.261719 133.064697 29229.289062 133.100998 18001.220703 135.044098 7166.200195 135.080399 29034.119141 137.059601 62732.21875 141.069794 18638.300781 142.077606 44105.949219 143.085495 21400.240234 144.093307 10023.450195 145.064804 29232.160156 145.101105 32369.710938 146.072601 11877.650391 147.080399 31253.0 149.059692 9000.290039 149.095993 15708.349609 154.077606 10903.849609 155.085403 13150.990234 157.064697 8332.030273 157.101105 28197.980469 158.072601 24695.580078 159.080399 45588.679688 159.116806 7359.140137 160.088196 10564.650391 161.059692 56036.03125 161.095993 28496.189453 162.067505 16924.75 163.075302 10934.959961 170.072693 8995.280273 171.080399 8375.519531 172.088303 11422.290039 173.0961 27092.060547 174.067505 17845.599609 175.075394 80929.578125 175.111694 14620.410156 177.091003 14445.219727 185.096207 17049.910156 187.075302 7077.330078 188.083206 17472.330078 189.091095 18316.710938 198.067596 9585.089844 201.091095 10701.900391 203.106705 12839.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013936309 PEPMASS=297.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deoxynivalenol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 INCHIAUX=LINOMUASTDIRTM-QGRHZQQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936309 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936309 SCANS=2528 41.038399 17224.339844 43.0177 64338.261719 52.917301 8096.290039 52.9189 14664.719727 53.038399 11861.400391 55.017601 22940.480469 55.054001 21173.849609 57.033298 8426.25 65.038399 12288.879883 67.054001 43238.738281 69.033302 36248.230469 69.069702 5332.529785 77.038399 31050.650391 79.054001 97876.828125 81.069603 43844.019531 83.048897 20693.210938 85.028198 14902.620117 91.054001 142992.546875 93.069702 36154.820312 95.048897 90247.726562 95.085403 5563.319824 97.064598 27864.660156 103.038803 5379.339844 103.0541 17789.029297 105.044601 5592.370117 105.069702 119287.601562 107.049004 31382.160156 107.085403 15335.200195 109.064598 44044.769531 111.0439 7428.950195 115.0541 43143.449219 116.061897 13731.820312 117.069702 43631.078125 119.049004 7275.589844 119.085403 42751.519531 121.064598 67723.367188 123.0439 14608.990234 123.0802 4880.629883 124.051697 6303.509766 125.059601 23184.369141 128.061905 48764.378906 129.069794 65011.039062 130.077606 19277.050781 131.049103 11714.629883 131.085403 31913.050781 132.0569 10633.490234 133.064697 20956.560547 133.101105 9830.820312 135.080307 19133.570312 137.059601 35963.558594 141.069794 34475.871094 142.077606 55906.011719 143.085495 15154.549805 144.0569 13335.75 144.093201 5579.439941 145.064697 43250.78125 145.101105 13311.900391 146.072601 14426.530273 147.080307 18838.490234 149.095993 5202.72998 152.061996 9452.549805 153.069901 13396.070312 154.077698 10633.570312 155.085495 8948.650391 157.064804 15003.05957 157.101105 7300.910156 158.072601 27367.660156 159.080399 26592.259766 160.051895 5812.200195 160.088303 7726.129883 161.059692 44335.578125 161.095901 6942.740234 162.067505 12264.129883 165.069794 6186.870117 169.064499 4913.069824 170.072601 7726.899902 171.080505 6335.439941 172.088196 4913.540039 173.059692 5508.22998 173.0961 6686.490234 174.067505 13138.469727 175.075394 48306.230469 188.083206 9442.209961 198.067703 4892.069824 END IONS BEGIN IONS TITLE=CCMSLIB00013936310 PEPMASS=297.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deoxynivalenol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 INCHIAUX=LINOMUASTDIRTM-QGRHZQQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936310 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936310 SCANS=2529 41.038399 23807.349609 43.0177 71664.460938 52.917599 12341.330078 52.9193 10172.429688 53.038399 20429.240234 55.017601 24827.230469 55.054001 24514.140625 57.033298 7491.740234 65.038399 28956.730469 67.054001 42350.199219 69.033302 24976.539062 77.0383 61618.429688 79.054001 120137.273438 81.069603 33199.839844 83.048897 13084.519531 85.028198 13122.330078 91.054001 222578.515625 93.069702 26497.800781 95.048897 144922.03125 97.064598 13727.30957 103.054001 36615.148438 105.044502 13382.330078 105.069702 116280.210938 107.048897 28291.449219 107.085403 7362.609863 109.064598 28203.910156 115.054001 98752.34375 116.061897 27919.660156 117.069702 47608.789062 119.085403 30099.119141 121.064598 47144.859375 127.0541 8858.879883 128.061905 86481.007812 129.069794 78019.976562 130.077606 18483.740234 131.048996 25986.779297 131.085403 15764.80957 132.056793 17574.470703 133.064606 12189.660156 137.059601 14416.230469 141.069702 59765.378906 142.077606 40223.710938 143.085495 8985.799805 144.0569 14808.410156 145.064697 55684.078125 146.072495 9583.450195 152.061905 14932.75 153.069794 21102.880859 157.064697 18686.140625 158.072601 16691.419922 159.080505 12612.950195 160.051895 7250.310059 161.059692 32101.259766 165.069794 7492.870117 169.064697 8123.660156 175.075394 19564.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013936311 PEPMASS=297.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deoxynivalenol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 INCHIAUX=LINOMUASTDIRTM-QGRHZQQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936311 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936311 SCANS=2530 41.038399 29599.480469 43.0177 77746.601562 51.0228 21359.669922 52.9179 16128.040039 52.919498 9601.200195 53.038399 29704.330078 55.017601 26473.519531 55.054001 24153.439453 57.033401 5262.390137 65.038399 59486.839844 67.054001 37488.691406 68.996902 7077.759766 69.033302 18153.199219 77.038399 103261.140625 78.046204 8566.549805 79.054001 125218.617188 81.069702 20502.830078 83.048897 6561.560059 85.028297 10404.290039 91.054001 274308.34375 93.069702 15476.219727 94.041199 10945.610352 95.048897 214813.671875 97.064697 4892.810059 103.054001 55568.101562 104.061798 9918.0 105.044502 23125.970703 105.069702 84800.710938 107.049004 25033.029297 109.064697 14083.820312 110.036102 4862.089844 115.0541 168364.65625 116.061897 36088.390625 117.069702 46219.820312 119.049004 6131.240234 119.085403 13266.910156 121.064598 26338.419922 127.0541 17579.919922 128.061905 127564.851562 129.069794 75284.25 130.077606 10844.919922 131.048996 41220.058594 131.085403 6445.950195 132.0569 17109.019531 133.064697 7257.080078 141.069794 84453.820312 142.077698 19602.089844 144.0569 14607.860352 145.064804 56018.589844 147.044098 7158.149902 152.061996 21887.679688 153.069794 22504.730469 155.060593 4448.589844 157.064804 18874.890625 158.072601 5608.839844 159.080307 4925.370117 160.051895 4153.180176 161.059692 21191.300781 165.069794 8155.22998 169.064804 7578.0 175.075394 5176.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013936312 PEPMASS=297.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Deoxynivalenol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 INCHIAUX=LINOMUASTDIRTM-QGRHZQQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936312 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936312 SCANS=2531 51.022701 29372.800781 53.038399 19474.539062 55.017601 21437.410156 55.054001 17509.669922 65.038399 46722.640625 67.054001 32412.289062 69.033302 28916.5 77.0383 81067.132812 78.046303 7233.850098 79.054001 97534.351562 81.069603 31841.939453 83.048897 15384.120117 85.028198 12753.849609 91.054001 186051.125 93.069603 26559.349609 95.048897 149491.59375 97.064598 22608.380859 103.054001 36060.359375 105.044502 15990.469727 105.069702 88281.046875 107.048897 26497.439453 107.085403 9970.070312 109.064598 33002.199219 115.054001 130544.96875 116.061897 19363.470703 117.069702 39480.621094 119.085403 30152.330078 121.064598 50951.328125 123.0439 13138.290039 125.059601 25910.289062 127.0541 13819.120117 128.061905 92681.101562 129.069794 60855.640625 130.077606 12988.339844 131.048996 24827.220703 131.085403 24825.259766 132.0569 10987.769531 133.064606 18592.990234 133.100998 7357.529785 135.080307 16032.389648 137.059601 32739.650391 141.069794 54216.28125 142.077606 42654.691406 143.085403 13456.450195 144.0569 12879.480469 145.064697 52947.328125 145.100998 15768.360352 146.072495 10878.94043 147.080307 19124.710938 147.668701 16632.240234 147.678696 12379.44043 147.696304 12507.179688 147.703293 12163.230469 147.710205 7048.819824 149.0961 7382.240234 152.061996 22540.689453 153.069794 16911.710938 154.077698 8675.910156 155.085297 8683.629883 157.064697 16639.320312 157.101105 12053.679688 158.072601 23094.910156 159.080399 30385.0 161.059692 49562.660156 161.095993 13180.629883 162.067505 10952.469727 165.069702 8439.719727 171.080307 7037.259766 173.095993 13780.709961 174.067398 12526.620117 175.075394 56642.589844 185.095993 7635.290039 188.083206 11259.870117 189.091003 9522.110352 198.067703 7342.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013936313 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=15-Acetyldeoxynivalenol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(COC(C)=O)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=IDGRYIRJIFKTAN-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936313 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936313 SCANS=2532 52.9179 20465.570312 81.069702 15649.040039 97.064598 25875.259766 107.048897 19918.259766 109.064598 70354.039062 125.059502 95907.40625 137.059601 280932.71875 153.054504 34167.308594 159.080399 16117.089844 159.116592 14392.370117 163.075302 29586.949219 173.095993 28719.419922 175.075302 50603.699219 177.090897 21981.669922 179.070099 14619.549805 185.0961 29666.029297 187.111603 47863.539062 189.090897 81935.179688 197.0961 27869.140625 201.090897 69855.15625 203.106598 150533.5 205.085907 17845.789062 213.091003 156948.265625 215.106705 91633.828125 219.101593 39737.058594 223.096497 17731.169922 225.091095 14698.070312 231.101593 302065.71875 233.117203 31765.140625 243.101593 55728.039062 249.112106 38387.859375 251.127899 15511.900391 261.112213 119322.898438 279.122894 85566.5 297.133301 39897.738281 321.133392 39584.148438 339.144012 53733.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013936314 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=15-Acetyldeoxynivalenol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(COC(C)=O)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=IDGRYIRJIFKTAN-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936314 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936314 SCANS=2533 43.0177 43182.871094 69.033302 24337.400391 79.054001 39191.648438 81.069702 42030.480469 83.048897 17452.669922 91.0541 14377.040039 93.069702 20563.240234 95.048897 28241.890625 97.064598 41528.78125 105.069702 21329.710938 107.049004 48400.011719 109.064598 98009.390625 111.0439 13775.80957 119.085403 14390.179688 121.064697 34388.890625 123.0439 38852.011719 125.059601 123284.226562 129.069794 13238.349609 131.085403 23676.720703 133.064697 22309.900391 135.044006 15324.870117 135.080307 26127.160156 137.059601 277249.625 143.085495 20853.669922 145.064804 21703.369141 145.101105 33627.671875 147.080399 29206.490234 149.059601 18196.539062 149.0961 14471.19043 151.038895 13910.320312 153.054504 35021.378906 157.101105 53427.328125 159.080399 54532.421875 159.116806 37591.121094 161.059601 37908.410156 161.095993 35400.761719 163.075302 55721.558594 167.085495 14435.519531 169.101105 34064.390625 171.080505 21679.869141 173.095993 62524.160156 175.075394 115671.117188 175.111694 35183.539062 177.091003 37977.148438 185.0961 81165.976562 187.075394 15329.540039 187.111694 56833.660156 189.091003 98118.6875 193.085999 13360.540039 197.0961 38942.929688 198.067505 17294.630859 201.091003 76970.648438 203.106705 170553.859375 205.085999 21132.369141 213.091003 147965.734375 215.106705 54803.730469 219.101593 36322.648438 231.101593 112123.5 243.1017 18023.75 249.112198 16399.390625 261.112396 26983.279297 279.122894 28709.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013936315 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=15-Acetyldeoxynivalenol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(COC(C)=O)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=IDGRYIRJIFKTAN-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936315 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936315 SCANS=2534 43.0177 80200.648438 52.917599 14482.129883 52.9193 14823.75 55.0177 20742.029297 67.054001 21835.919922 69.033302 38535.660156 77.038399 12303.519531 79.054001 83194.757812 81.069603 68471.117188 83.048897 21817.119141 91.054001 48721.820312 93.069702 33804.460938 95.048897 52379.191406 97.064598 48785.019531 105.069702 66125.757812 107.049004 64518.160156 107.085403 19916.070312 109.064598 99389.757812 111.0439 15325.339844 117.069702 35127.648438 119.085403 38194.039062 121.064598 62270.730469 123.0439 47564.78125 124.051697 15616.240234 125.059601 94461.101562 128.061905 18763.330078 129.069794 50513.03125 131.085403 53324.851562 133.064697 33709.53125 133.101105 16253.320312 135.0439 16591.119141 135.080307 43873.980469 137.059601 234509.0 141.069794 24931.0 142.077698 53766.03125 143.085495 40628.320312 145.064804 37777.671875 145.101105 51581.949219 147.080399 45734.960938 149.059601 18324.210938 149.095993 18198.240234 151.038895 15991.679688 153.054596 18495.949219 154.077606 22486.439453 155.085495 23692.960938 157.064697 12877.679688 157.101105 79145.210938 158.072601 23013.449219 159.080399 69577.109375 159.116806 27530.470703 161.059692 54663.148438 161.095993 41733.800781 163.075394 38262.308594 167.085495 30670.830078 169.101196 31564.0 170.072495 16255.639648 171.080399 26353.800781 172.088196 17644.900391 173.0961 54963.75 174.067505 23824.699219 175.075394 132096.0 175.111694 29815.099609 177.091095 28057.830078 182.072693 14629.019531 183.080505 12625.339844 185.0961 72020.226562 187.075394 14619.480469 187.111801 22827.640625 188.083206 19852.990234 189.091003 58738.820312 195.080505 15955.889648 197.096207 19937.460938 198.067596 39711.730469 201.091095 39849.171875 203.106796 55938.160156 213.091095 51591.449219 215.106796 13731.429688 231.101807 27852.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013936316 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=15-Acetyldeoxynivalenol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(COC(C)=O)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=IDGRYIRJIFKTAN-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936316 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936316 SCANS=2535 41.038399 12519.150391 43.017601 105055.828125 52.9175 11745.330078 52.918999 16538.189453 55.017601 26222.960938 55.054001 16033.179688 65.0383 11758.080078 67.053902 33973.398438 69.033203 38557.21875 77.0383 30911.400391 79.053902 128246.210938 81.069603 81410.148438 83.048798 20944.509766 91.054001 132576.09375 93.069603 40538.878906 95.048798 90149.28125 97.064499 39487.820312 103.054001 14235.509766 105.069603 121748.828125 107.048897 63332.78125 107.085297 22438.240234 108.056702 11315.75 109.064499 87845.5625 111.0438 11104.879883 115.054001 37909.289062 116.061897 12807.400391 117.069702 59661.71875 119.048897 12282.009766 119.085297 53989.871094 121.064598 71462.617188 123.0438 37292.449219 124.051697 18973.039062 125.059502 51191.699219 128.061798 58804.101562 129.069702 97645.992188 130.077499 21800.880859 131.048996 11709.719727 131.085297 57757.648438 133.064606 32097.25 133.100998 16960.589844 135.0439 10222.5 135.080307 37648.570312 137.059494 157111.15625 141.069702 47968.921875 142.077606 106078.28125 143.085403 43491.699219 144.056793 15031.719727 144.093201 14365.639648 145.064697 53455.691406 145.100998 37219.941406 146.072495 15921.370117 147.080307 39847.601562 149.059601 10418.179688 149.095993 11789.290039 151.038895 10286.44043 152.061905 23452.470703 153.069702 20855.570312 154.077606 30903.220703 155.085403 28851.119141 157.064697 20053.519531 157.100998 45472.050781 158.072495 37283.640625 159.080399 56977.71875 160.088196 10616.400391 161.059601 52992.421875 161.095901 23698.509766 162.067398 12148.5 163.075302 14875.75 165.069794 15226.990234 167.085403 22149.900391 169.101105 12402.610352 170.072601 22708.939453 171.080399 20839.740234 172.088104 15484.19043 173.095993 26125.419922 174.067505 24018.089844 175.075302 96564.492188 175.111694 11032.410156 177.090897 10346.870117 182.072601 13676.669922 185.0961 27302.400391 187.075394 11111.240234 188.083099 18999.0 189.091095 21739.660156 198.067596 35335.679688 201.091003 11239.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013936317 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=15-Acetyldeoxynivalenol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(COC(C)=O)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=IDGRYIRJIFKTAN-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936317 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936317 SCANS=2536 41.038399 17509.550781 43.0177 118973.96875 52.918701 21039.099609 53.038399 16205.80957 55.017601 29433.160156 55.054001 20481.119141 65.0383 26695.730469 67.054001 40842.058594 69.033203 32827.941406 77.0383 58539.0 79.054001 162377.59375 81.069603 73428.421875 83.048897 13871.209961 91.054001 237085.265625 93.069702 34220.019531 95.048897 143062.09375 97.064598 22874.779297 103.054001 33327.910156 105.044502 12909.129883 105.069702 144165.78125 107.048897 54258.621094 107.085297 16445.230469 109.064598 63945.941406 115.054001 94909.710938 116.061897 29739.039062 117.069702 69835.476562 119.048897 13921.469727 119.085403 48752.570312 121.064598 63222.21875 123.0439 21028.730469 124.051697 13818.089844 125.059601 21017.970703 127.054001 10032.969727 128.061905 114298.828125 129.069702 114150.679688 130.077499 27622.869141 131.048996 23422.800781 131.085403 39127.441406 132.056793 14560.200195 133.064606 22993.470703 135.080307 19126.570312 137.059601 76913.023438 141.069702 81899.789062 142.077606 107210.328125 143.085495 28262.560547 144.0569 20206.300781 145.064697 65668.226562 145.101105 15276.759766 146.072495 15575.379883 147.080307 21571.509766 152.061996 38483.320312 153.069702 37975.410156 154.077698 23419.369141 155.085403 19192.619141 157.064697 24543.830078 157.101105 14239.919922 158.072601 33460.339844 159.080399 31139.580078 161.059601 39188.660156 165.069794 22270.240234 169.064697 18379.619141 170.072601 17208.949219 171.080399 13089.55957 174.067505 14511.379883 175.075394 47836.269531 181.064697 13957.360352 197.059692 14413.959961 198.067505 16902.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013936318 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=15-Acetyldeoxynivalenol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(COC(C)=O)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=IDGRYIRJIFKTAN-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936318 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936318 SCANS=2537 41.038399 20732.699219 43.0177 123835.578125 51.0228 14303.980469 52.919498 11657.860352 53.038399 22587.310547 55.017601 26927.320312 55.054001 19809.009766 65.038399 52540.210938 67.054001 37501.828125 69.033302 23839.050781 77.0383 89770.296875 79.054001 163042.21875 81.069603 49676.210938 91.054001 303175.75 93.069702 22971.859375 94.0411 15142.709961 95.048897 202326.359375 103.054001 49791.621094 105.044601 19635.550781 105.069702 121405.367188 107.049004 39926.671875 109.064598 35231.679688 115.0541 164633.453125 116.061897 41758.28125 117.069702 64135.710938 119.049004 11878.150391 119.085403 28330.720703 121.064598 41375.839844 123.0439 10644.389648 127.0541 18294.929688 128.061905 163214.40625 129.069794 108081.703125 130.077606 21593.310547 131.048996 34824.808594 131.085495 18555.929688 132.056793 15890.580078 133.064697 13366.429688 137.059601 28078.859375 141.069794 124540.039062 142.077606 69720.367188 143.085495 13281.69043 144.0569 19841.580078 145.064697 67256.382812 152.061996 45995.550781 153.069794 45616.601562 154.077698 12401.879883 157.064804 24452.830078 158.072601 18880.380859 159.080399 15002.929688 161.059692 24048.580078 165.069901 23699.470703 169.064804 22462.769531 175.075394 15398.929688 181.064697 13955.509766 197.059799 15696.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013936319 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="15-Acetyldeoxynivalenol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(COC(C)=O)[C@@](C)(C[C@H]1O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=IDGRYIRJIFKTAN-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936319 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936319 SCANS=2538 51.0228 15490.969727 53.038399 12313.120117 55.0177 18583.179688 55.0541 9990.719727 65.038399 41176.410156 67.054001 25311.119141 69.033302 25484.390625 77.038399 78332.148438 79.054001 113564.390625 81.069702 50107.398438 83.049004 12297.230469 91.0541 189221.953125 93.069702 26171.009766 95.049004 130287.640625 97.064598 23480.859375 103.0541 33600.21875 105.044601 12909.30957 105.069801 88992.429688 107.049004 47029.019531 107.085403 12493.360352 109.064697 58418.121094 115.0541 136877.15625 116.061897 23335.660156 117.069801 48259.609375 119.049103 10250.660156 119.085503 32342.019531 121.064697 47531.691406 123.043999 25355.5 124.051697 10592.919922 125.059601 40574.921875 127.054199 15583.370117 128.061996 115457.851562 129.069794 79620.851562 130.077698 14456.950195 131.049103 23629.779297 131.085495 34918.058594 133.064697 22889.109375 135.080399 22144.689453 137.059692 115425.820312 141.069794 91146.09375 142.077698 67583.171875 143.085602 28037.949219 144.0569 15049.830078 145.064804 60321.460938 145.101196 26280.570312 147.080399 27771.740234 152.062103 41693.109375 153.069901 30164.919922 154.077698 20871.630859 155.085602 19095.789062 157.064804 22296.009766 157.101196 38178.691406 158.072693 25901.259766 159.080505 44842.289062 159.116806 11805.44043 161.059799 45606.121094 161.0961 20754.849609 163.075394 18797.240234 165.069901 21791.759766 167.085495 17335.880859 169.064896 15956.080078 169.101196 15108.25 170.072601 16430.490234 171.080505 18145.380859 172.088303 11988.379883 173.096207 28019.910156 174.067596 19480.359375 175.0755 87322.867188 175.111801 14677.94043 177.091095 14271.099609 181.064896 11570.080078 182.072601 10292.080078 185.096207 37444.53125 187.0755 12268.080078 187.111801 10570.459961 188.083206 15521.55957 189.091202 33522.71875 195.080505 10746.629883 197.059906 11916.150391 197.096207 10831.179688 198.067703 33744.390625 201.091202 22940.609375 203.106903 31986.230469 213.091202 34085.550781 231.101807 20224.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013936320 PEPMASS=722.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B1_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UVBUBMSSQKOIBE-DSLOAKGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936320 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936320 SCANS=2539 40.349899 315.890015 41.7901 313.869995 41.793201 339.720001 43.4902 477.140015 44.3559 317.390015 44.740601 515.940002 44.799702 465.929993 45.814999 382.089996 48.633598 662.48999 52.9174 23977.609375 52.9189 19181.480469 52.920101 10878.610352 53.3297 402.730011 56.4062 502.190002 57.7747 336.5 58.206699 677.409973 59.2281 451.380005 60.035702 512.109985 61.069099 701.640015 61.326 387.350006 63.023899 705.369995 63.442101 451.730011 69.054398 393.450012 70.985901 629.809998 71.148499 791.960022 71.5979 338.549988 72.787399 326.670013 73.637703 455.970001 75.175301 470.209991 75.802101 732.140015 86.334503 314.679993 87.927803 512.349976 90.662201 368.670013 103.591698 327.76001 106.481003 542.469971 106.975098 487.140015 108.997299 352.959991 116.700798 432.420013 121.168602 696.299988 124.399803 323.269989 127.994698 552.789978 133.705307 481.290009 136.694702 403.140015 139.554199 408.859985 154.660995 3390.5 154.678101 3232.219971 172.688202 502.320007 174.630005 691.429993 179.690094 543.570007 187.805695 314.709991 193.697403 446.399994 221.822403 513.02002 229.601501 743.77002 232.331497 403.540009 243.858398 356.670013 247.006805 410.350006 272.619904 575.52002 293.446594 605.049988 299.241211 413.630005 322.385895 370.230011 324.434998 422.589996 334.305603 692.539978 370.091492 417.839996 379.757507 352.690002 382.667908 504.48999 392.948395 394.519989 395.593903 465.23999 399.350189 373.440002 440.938385 674.320007 505.44751 330.75 515.978516 363.029999 518.871277 511.609985 578.181213 517.169983 652.209229 437.910004 717.714722 529.320007 722.390015 439.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936321 PEPMASS=722.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B1_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UVBUBMSSQKOIBE-DSLOAKGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936321 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936321 SCANS=2540 44.049301 7348.700195 52.916801 4156.299805 52.917999 4705.919922 52.919201 6620.390137 52.920502 1921.680054 55.054001 4023.350098 56.049198 4511.049805 57.033298 2371.73999 57.069599 12492.290039 67.054001 4476.220215 69.069603 9328.900391 70.064796 13250.910156 72.080498 4223.899902 74.0597 51833.050781 79.053902 3361.379883 81.069603 23734.140625 83.085197 5385.649902 85.064499 3487.560059 85.1008 7230.549805 91.054001 2231.280029 93.069603 9380.830078 95.085197 29522.320312 96.080597 1773.199951 97.100899 5542.009766 100.075401 6623.359863 105.069603 6985.529785 107.085197 13303.490234 109.100899 22060.779297 111.080299 1772.01001 111.116501 3011.97998 113.023102 1884.939941 114.091202 1688.75 119.085297 6380.149902 121.100899 12796.44043 123.1166 13914.780273 127.111603 2563.449951 131.085297 1810.77002 133.100998 14175.450195 135.116592 18377.519531 137.132202 5508.47998 141.018097 11442.05957 145.100998 6131.319824 147.116592 14689.230469 149.132202 11927.730469 151.111603 3322.719971 151.147903 11010.929688 154.678802 2643.050049 159.028595 12165.849609 159.116592 3587.25 161.132294 10905.719727 163.147995 8577.660156 165.163605 6839.859863 168.138199 6452.5 173.132401 1916.060059 175.147903 9972.820312 177.163605 5061.870117 186.148697 24248.029297 187.147903 2579.330078 189.163803 4906.140137 191.179306 2743.080078 201.163605 9247.169922 203.179398 1859.02002 204.159302 2678.850098 205.194901 1959.619995 210.185394 3488.459961 236.200806 3619.659912 245.226593 2291.0 254.211594 5037.850098 299.273712 2640.47998 316.30011 11222.830078 317.28421 1909.25 334.310913 38278.308594 352.321411 39190.671875 370.332001 8735.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013936322 PEPMASS=722.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B1_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UVBUBMSSQKOIBE-DSLOAKGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 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20735.949219 187.147903 2140.939941 189.163696 4421.609863 191.179092 1930.119995 192.174393 6524.790039 194.190094 897.98999 201.163605 5814.450195 203.179001 1540.069946 205.195496 679.349976 206.190506 1492.060059 208.205795 2749.919922 210.185303 5349.200195 215.179398 1254.339966 217.194702 433.940002 218.190598 1947.290039 222.184998 1153.349976 224.200699 623.830017 232.205704 292.380005 236.200897 7714.660156 240.195297 481.630005 250.216003 208.360001 254.211807 3973.219971 272.221008 214.869995 316.300415 11888.94043 334.310913 35853.96875 334.35611 365.76001 352.321503 9883.929688 515.075378 227.630005 543.609924 203.800003 END IONS BEGIN IONS TITLE=CCMSLIB00013936323 PEPMASS=722.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B1_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UVBUBMSSQKOIBE-DSLOAKGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936323 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936323 SCANS=2542 41.038399 12260.679688 42.033699 1545.209961 43.017601 3962.699951 43.054001 6213.47998 44.049301 15149.69043 52.917198 13654.410156 52.918701 16401.400391 52.919899 8399.379883 53.038399 1605.119995 55.017601 947.559998 55.054001 33017.691406 56.049198 13268.860352 57.033199 7783.209961 57.069599 26185.539062 58.064899 4161.370117 65.038399 1825.699951 67.050499 567.409973 67.053902 42828.78125 69.033401 223.110001 69.069603 32937.058594 70.061401 279.390015 70.064796 49141.421875 71.012497 2501.300049 71.048897 1375.569946 72.080498 2167.719971 74.055801 337.640015 74.0597 36947.628906 77.0383 3470.540039 79.049599 381.209991 79.053902 41912.441406 80.049301 527.940002 81.065002 426.450012 81.069603 85140.84375 82.064796 17047.710938 83.048798 2402.189941 83.072701 1210.47998 83.085197 8229.330078 84.080498 7223.5 85.023102 435.5 85.028099 24405.259766 85.064598 2754.840088 85.100899 8269.910156 91.054001 29686.029297 93.069603 59700.5 94.064903 14761.19043 95.012604 1978.47998 95.048798 8689.450195 95.079002 551.530029 95.085197 80078.90625 96.080498 16132.950195 97.064499 2148.860107 97.088303 1061.550049 97.100899 4284.97998 98.096199 2994.340088 99.007401 4867.240234 100.075401 14284.860352 103.054001 266.359985 105.0625 249.110001 105.069603 40583.421875 107.077904 635.380005 107.085297 44018.609375 108.080498 5803.080078 109.064499 2837.820068 109.100899 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159.028702 9336.360352 159.116699 4237.209961 161.132294 4725.879883 163.147995 601.969971 164.143402 1154.25 168.138199 9169.889648 173.132294 1180.280029 175.1483 1713.199951 186.148605 2501.139893 187.148193 305.559998 192.174606 2471.75 194.189804 221.339996 208.205994 623.789978 236.200806 1568.939941 316.30011 657.190002 334.310608 3340.77002 476.977509 251.729996 END IONS BEGIN IONS TITLE=CCMSLIB00013936324 PEPMASS=722.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B1_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UVBUBMSSQKOIBE-DSLOAKGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936324 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936324 SCANS=2543 41.038399 15983.580078 42.0336 3214.139893 43.0177 5305.319824 43.054001 6036.720215 44.049301 16052.269531 51.022701 942.049988 52.9165 543.73999 52.9174 13534.410156 52.918598 14692.509766 52.9198 8814.830078 53.0019 240.679993 53.038399 3637.459961 55.0177 1741.51001 55.051399 205.679993 55.054001 44483.140625 56.049198 17306.25 57.033199 9709.179688 57.069599 21721.140625 58.064899 4518.709961 65.0383 4248.359863 67.041496 330.279999 67.050499 585.919983 67.053902 61615.859375 68.049301 399.600006 69.033302 383.309998 69.069603 29298.369141 70.060898 309.48999 70.064796 46328.519531 71.012497 6968.490234 71.048798 1638.939941 72.080597 1423.76001 74.056099 346.619995 74.0597 28369.210938 77.0383 9393.30957 79.049698 205.600006 79.053902 61058.941406 80.049202 1250.160034 81.057404 1399.579956 81.069603 89246.820312 81.074997 489.799988 82.060204 260.410004 82.064796 22894.310547 83.048698 1958.609985 83.0728 2220.5 83.085197 4747.899902 84.080498 6151.259766 85.023003 292.309998 85.028099 44453.769531 85.064499 1498.579956 85.100998 2349.969971 86.059998 218.089996 91.048302 456.869995 91.054001 47716.660156 93.0634 262.859985 93.069603 60254.261719 94.064903 14709.44043 95.012497 4457.580078 95.042801 303.079987 95.048897 17821.150391 95.085197 67449.179688 96.074799 246.130005 96.080498 17256.960938 97.064598 1343.219971 97.088303 1526.97998 97.100899 933.179993 97.3433 230.199997 98.0961 1716.359985 99.007401 12426.669922 100.075401 8809.709961 103.053703 955.47998 105.044502 1179.52002 105.0625 508.630005 105.069603 48249.71875 107.077698 273.829987 107.085297 33960.851562 107.142601 206.740005 108.080498 6350.060059 109.064598 3596.27002 109.100899 20847.210938 110.096199 6658.379883 111.080704 853.169983 113.023102 30513.169922 115.053902 494.880005 117.069603 5602.759766 119.085297 20725.480469 120.080803 570.47998 121.100899 9661.30957 122.096199 3161.189941 123.1166 2819.370117 124.111801 2723.169922 126.091103 1853.619995 129.069504 456.140015 130.077301 639.690002 131.085403 6810.640137 133.100906 10621.610352 134.096207 820.450012 135.116592 3491.25 136.112 2598.429932 137.119705 361.25 138.127396 1381.130005 141.018097 6672.180176 143.085297 439.529999 145.100998 6049.060059 147.116699 3588.929932 147.661499 353.440002 147.666199 452.959991 147.671402 1346.069946 147.678207 1376.160034 147.695496 1436.800049 147.702606 1526.630005 147.707794 586.820007 147.712494 740.679993 148.111893 415.850006 150.127594 1304.180054 154.660995 1947.180054 154.677994 3762.889893 159.028595 3961.600098 159.116592 1992.969971 161.132797 787.0 168.138306 2442.810059 327.415009 225.100006 549.226501 311.190002 574.857422 249.779999 591.835022 225.410004 706.431091 210.419998 725.08252 222.350006 END IONS BEGIN IONS TITLE=CCMSLIB00013936325 PEPMASS=722.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B1_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UVBUBMSSQKOIBE-DSLOAKGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936325 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936325 SCANS=2544 41.038399 18454.449219 42.0336 3725.040039 43.017601 5097.450195 43.0541 5731.560059 44.049301 15130.759766 51.0228 1718.869995 52.9174 18729.289062 52.9188 13200.69043 52.919998 9384.830078 53.0019 1310.640015 53.0383 5332.680176 55.0177 1970.550049 55.054001 46826.300781 56.049198 18909.699219 57.033298 10041.179688 57.067101 292.390015 57.069599 14926.730469 58.064999 2552.98999 65.0383 7038.25 67.041298 499.0 67.050499 262.070007 67.054001 64287.960938 68.049202 849.200012 69.069603 19457.050781 70.034897 241.490005 70.060997 242.619995 70.064903 36121.578125 71.012497 12774.929688 71.049004 785.289978 72.080498 1694.150024 74.059799 18146.050781 76.3396 235.289993 77.0345 230.190002 77.0383 13504.089844 79.054001 66715.203125 80.049202 2187.73999 81.057098 2363.870117 81.064903 505.98999 81.069603 71131.148438 82.059898 249.309998 82.064796 21392.839844 83.048897 1718.880005 83.072601 2193.120117 83.085297 1897.949951 84.080597 3285.47998 85.028099 50545.5 91.054001 59732.238281 93.064201 265.420013 93.069603 44591.0 93.449303 230.740005 94.064903 10836.089844 95.012497 5571.660156 95.042801 1022.070007 95.048897 26620.300781 95.073196 310.179993 95.085197 43705.398438 96.080498 12403.759766 97.088303 769.869995 97.982101 225.279999 99.000999 237.350006 99.007401 18081.699219 100.075401 3324.320068 103.054001 2280.030029 105.044502 1876.689941 105.062401 622.900024 105.069702 43371.558594 105.078003 226.399994 107.0728 255.440002 107.085297 18538.0 108.080498 5040.97998 109.064598 3127.800049 109.100998 8403.429688 110.096199 4154.77002 113.023102 20268.519531 113.443703 277.950012 115.054398 541.25 117.069702 5303.930176 119.085297 13490.299805 121.100998 2596.139893 122.096199 2537.689941 124.112099 760.01001 126.091301 540.039978 129.069901 1207.01001 130.077194 997.47998 131.085297 4683.72998 133.100906 3456.429932 135.116104 497.959991 136.111801 1553.98999 141.018402 1174.51001 145.100998 2150.800049 147.116302 355.390015 147.675201 262.399994 147.696701 236.490005 147.706802 222.910004 154.661102 3257.330078 154.678406 2597.76001 159.028503 275.850006 162.061203 259.5 436.056 233.580002 489.871399 225.960007 656.223083 487.910004 END IONS BEGIN IONS TITLE=CCMSLIB00013936326 PEPMASS=722.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fumonisin B1_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UVBUBMSSQKOIBE-DSLOAKGESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936326 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936326 SCANS=2545 69.069504 29270.400391 70.064796 56431.859375 74.0597 70965.382812 79.053802 50702.019531 81.069504 111487.898438 82.064697 20419.820312 85.028 25927.560547 91.053802 41844.371094 93.069504 74937.976562 94.064697 18601.199219 95.085197 124827.976562 96.080399 21511.019531 100.075302 26976.019531 105.069504 59078.398438 107.085197 68045.242188 109.1008 69622.4375 113.022903 31398.519531 119.085197 36923.089844 121.1008 40995.171875 123.116501 28827.439453 133.1008 46092.089844 135.116501 42471.800781 141.017899 41037.21875 145.1008 22730.470703 147.116501 37881.421875 147.676102 21532.019531 147.696198 19809.429688 147.706299 20774.960938 149.132202 24580.310547 151.147903 19300.210938 159.028503 37948.160156 161.132202 25443.800781 168.138 29559.330078 175.147797 21189.609375 186.148605 46362.988281 236.200699 24480.660156 254.211395 20912.960938 316.299988 94512.882812 334.310791 386388.4375 352.321289 314032.0625 370.331696 85754.898438 510.342987 54222.351562 528.353271 93020.789062 546.364319 61855.800781 668.363892 21288.060547 686.374023 99865.671875 704.38501 260886.703125 722.395874 451602.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013936327 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B2_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936327 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936327 SCANS=2546 45.996601 274.75 47.280701 361.73999 50.102901 392.350006 52.9174 16764.820312 52.918701 15720.290039 52.919701 11979.120117 55.469601 533.359985 59.282501 385.579987 61.039398 420.779999 62.375401 411.619995 62.974998 340.720001 63.589802 255.729996 65.153603 364.839996 65.381798 343.839996 68.305298 290.230011 69.533501 378.25 72.167198 365.630005 76.903801 277.700012 77.477798 369.420013 80.053596 437.700012 81.225502 304.480011 85.369598 346.899994 88.8993 356.869995 91.551598 367.019989 92.9991 588.710022 94.913399 348.070007 98.0774 258.48999 100.348198 279.23999 102.909103 539.570007 108.6436 291.5 113.737198 266.540009 114.218201 373.769989 117.399399 312.809998 119.267197 387.390015 126.8535 391.51001 137.168503 377.440002 154.661407 2338.570068 154.677902 2221.919922 176.603607 284.700012 188.345795 301.619995 205.487305 542.390015 222.151703 411.200012 226.707108 406.649994 265.034912 368.200012 267.191895 331.019989 272.099701 382.600006 278.856506 662.830017 354.335693 570.179993 505.815796 636.140015 527.224182 321.410004 584.68042 283.690002 603.182007 280.429993 609.28949 376.339996 629.187927 620.200012 649.43927 389.179993 668.689087 427.980011 669.44519 397.190002 706.40033 606.469971 707.039429 373.290009 END IONS BEGIN IONS TITLE=CCMSLIB00013936328 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B2_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936328 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936328 SCANS=2547 44.049301 7098.140137 52.916901 4422.299805 52.918201 9364.910156 52.919498 8677.259766 55.054001 3518.830078 56.049198 3582.02002 57.033298 2202.699951 57.069599 7560.930176 67.053902 2725.850098 69.069603 14944.75 70.064796 4257.410156 72.080498 1881.030029 74.0597 50400.570312 79.053902 1028.75 81.069603 14536.799805 83.085197 6695.529785 85.064499 1495.209961 85.1008 3695.810059 93.069603 3049.100098 95.085197 19971.589844 97.100899 8218.44043 107.085197 5038.600098 109.100899 16077.290039 111.116501 5936.350098 113.023102 2263.820068 119.085403 1075.060059 121.100899 6138.290039 123.116501 8590.290039 127.111397 879.409973 133.100693 2754.090088 135.116501 8266.269531 137.132095 4095.969971 141.018097 12531.040039 147.116699 3644.909912 149.132294 7770.27002 151.147797 3614.600098 154.661301 2163.600098 154.678802 2114.879883 159.028595 12116.320312 161.132202 1641.689941 163.147903 4141.870117 165.163605 2102.790039 175.147705 1796.550049 177.163498 2665.27002 189.163498 1456.839966 191.179199 2274.699951 203.179001 3494.669922 205.195007 1423.290039 208.205795 1001.919983 220.205704 1086.900024 238.216293 2524.070068 256.227386 1401.569946 318.31601 26447.839844 319.299713 1586.48999 336.326202 44065.921875 354.337006 15517.540039 372.349792 1260.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013936329 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B2_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936329 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936329 SCANS=2548 41.038399 6577.330078 43.0177 1137.25 43.0541 2701.189941 44.049301 14251.349609 52.917198 10722.030273 52.918701 19913.140625 52.919899 7216.620117 55.054001 17688.089844 56.049198 8914.870117 57.033199 4890.0 57.069599 14037.05957 58.064899 3406.290039 67.053902 15030.700195 69.069603 44480.109375 70.064796 27131.929688 71.048897 437.529999 71.085297 687.330017 72.080498 2006.680054 74.0597 44439.328125 79.053902 7666.390137 81.069603 42626.578125 82.064796 2318.350098 83.085197 10769.509766 84.080399 3346.909912 85.028099 7007.529785 85.064499 2455.320068 85.100899 6855.859863 91.053902 2815.820068 93.069603 15364.910156 94.064903 1994.72998 95.049004 436.820007 95.085197 48269.679688 96.080399 4619.600098 97.064697 451.73999 97.100899 9585.330078 98.0961 1758.530029 99.007401 1070.949951 100.0755 1718.780029 105.069603 5437.560059 107.085297 16406.230469 109.100899 32346.869141 110.0961 1782.25 111.080299 879.659973 111.116501 3779.51001 113.023102 13899.709961 119.085297 4050.73999 121.100899 12968.870117 123.1166 12254.900391 124.112 1094.170044 125.095901 416.399994 133.100998 5579.089844 135.116592 11181.150391 137.132202 3963.860107 138.127396 1595.810059 141.018005 22476.800781 147.116592 5453.589844 147.673203 418.899994 147.700897 521.909973 149.132294 8421.610352 150.128098 516.880005 151.147903 3033.169922 152.143097 540.349976 154.661804 1813.689941 154.678101 1559.449951 159.028702 13856.419922 161.132401 2323.719971 163.147995 3195.699951 165.163406 1126.359985 175.147797 1366.609985 177.163406 1373.650024 191.179504 869.380005 194.190094 2457.969971 206.190506 466.450012 208.205902 5396.709961 220.205704 5267.060059 222.221695 469.890015 226.216797 726.01001 234.221497 537.400024 238.216507 3939.409912 256.227295 433.790009 318.315887 26129.519531 336.326385 24280.820312 354.3367 2014.660034 END IONS BEGIN IONS TITLE=CCMSLIB00013936330 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B2_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936330 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936330 SCANS=2549 41.038399 9670.650391 42.033798 722.98999 43.0177 1653.849976 43.0541 3071.090088 44.049301 11617.459961 52.917099 8341.349609 52.9184 15446.450195 52.919701 7999.359863 53.038399 910.52002 55.054001 28085.5 56.049301 10798.139648 57.033298 4722.47998 57.069698 12707.200195 58.064899 4980.379883 65.038399 631.150024 67.054001 28440.179688 69.069603 41120.289062 70.064903 38346.539062 71.012604 1869.869995 71.048897 580.039978 72.080803 436.890015 74.059799 25712.509766 77.0383 653.150024 79.054001 15678.69043 81.069603 52867.429688 82.064903 5754.410156 83.072899 1046.369995 83.085297 7858.439941 84.080498 4525.580078 85.0233 439.309998 85.028198 20279.730469 85.064499 919.97998 85.100998 3591.449951 91.054001 6550.450195 93.069702 19906.679688 94.065002 3067.929932 95.012604 1591.160034 95.048897 1998.01001 95.085297 49061.761719 96.080597 7360.410156 97.0886 573.859985 97.100998 3472.040039 98.096298 1716.140015 99.0075 3657.540039 100.075401 698.830017 105.069702 6900.660156 107.085297 15303.169922 108.080498 684.039978 109.100998 23277.699219 110.096298 3842.419922 111.117203 436.630005 113.023102 20896.080078 119.085403 4029.639893 121.100998 7672.97998 123.116699 5126.709961 124.111801 1320.030029 133.101105 2733.330078 135.116699 4198.939941 137.132202 618.52002 138.127808 1522.550049 141.018097 11884.320312 147.116699 2054.75 147.665497 1856.810059 147.670395 1089.47998 147.675797 3436.97998 147.680405 685.73999 147.695297 2912.75 147.7005 1601.27002 147.7052 2223.889893 147.710693 994.210022 149.132507 2123.429932 152.143005 526.830017 154.660797 1550.130005 154.678299 2214.540039 159.028702 6185.899902 194.190598 1505.699951 208.205994 1824.869995 220.206207 1376.390015 238.2164 793.539978 318.316315 2690.97998 336.326904 2529.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013936331 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B2_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936331 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936331 SCANS=2550 41.038399 13180.25 42.033699 2151.209961 43.0177 2236.030029 43.054001 3431.590088 44.049301 12500.669922 52.916901 474.26001 52.917702 15823.139648 52.918999 10619.759766 52.920101 3214.560059 53.038399 2069.129883 55.054001 39384.089844 56.049198 13660.049805 57.033199 5760.759766 57.069599 11666.910156 58.064899 4561.080078 65.0383 1404.76001 67.054001 41680.640625 69.069603 33901.550781 70.064903 38380.710938 71.012497 5725.609863 74.059799 19792.009766 77.0383 2417.72998 79.053902 23697.259766 81.069603 55626.03125 82.064903 7730.549805 83.0728 1492.209961 83.085297 4224.689941 84.080498 3582.959961 85.028099 35899.929688 85.064499 729.77002 85.100899 1013.23999 91.054001 11455.450195 93.063698 636.059998 93.069603 22306.060547 94.065002 2705.040039 95.012497 3645.600098 95.048897 4799.859863 95.078598 479.959991 95.085197 44300.609375 96.080498 9229.650391 97.0886 844.619995 97.1008 1125.5 98.0961 756.669983 99.007401 9421.55957 100.0755 581.400024 105.069603 8514.570312 107.085297 11114.469727 108.080399 599.159973 109.100899 13661.44043 110.0961 4543.540039 113.023102 24541.679688 119.085403 3744.0 121.100899 3794.320068 123.116699 1797.160034 124.111801 1053.550049 133.101105 1352.180054 135.116394 984.549988 138.127701 658.900024 141.018097 5600.700195 147.665405 3997.649902 147.675293 5661.470215 147.696701 6265.149902 147.706299 4680.419922 147.715393 863.849976 154.661606 896.599976 154.678406 3060.300049 159.028595 2669.01001 END IONS BEGIN IONS TITLE=CCMSLIB00013936332 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B2_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936332 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936332 SCANS=2551 41.038399 16803.890625 42.0336 3250.840088 43.0177 3859.399902 43.054001 4285.259766 44.049301 16091.990234 52.9174 17300.960938 52.919102 18959.470703 52.9203 2943.879883 53.001999 545.429993 53.0383 4281.790039 55.054001 48595.179688 56.049198 19302.380859 57.033199 7849.379883 57.069599 8926.240234 58.0648 4310.430176 65.0383 4394.75 67.050499 918.619995 67.053902 57638.171875 67.058098 518.809998 69.069603 28210.070312 70.064796 38400.859375 71.012398 12755.530273 72.080597 538.320007 74.0597 17102.480469 75.0439 519.380005 77.0382 5051.419922 79.053902 36025.691406 80.049103 512.190002 81.057404 916.909973 81.064903 657.820007 81.069504 57969.109375 82.064796 9358.209961 83.072601 1326.22998 83.085197 2710.219971 84.080399 2399.919922 85.028099 54575.929688 91.053902 17621.25 93.069603 21568.519531 94.064796 2003.599976 95.012497 5049.890137 95.048798 10218.129883 95.085197 35694.390625 96.080399 10392.780273 99.007301 18368.240234 105.069603 9519.179688 107.085297 6749.060059 108.080399 569.630005 109.100899 6991.759766 110.0961 4873.299805 113.023003 19534.410156 119.085297 2271.850098 121.101097 1313.75 141.018204 1029.48999 147.674301 429.630005 147.706299 451.339996 154.661407 2324.629883 154.678101 1861.839966 159.031906 525.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013936333 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fumonisin B2_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936333 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936333 SCANS=2552 69.069504 50909.828125 70.064697 46641.921875 74.059601 74059.539062 79.053802 26861.859375 81.069504 90109.15625 83.085098 17558.609375 85.028 29232.679688 93.069504 35807.921875 95.085098 101790.3125 97.1007 15734.700195 107.085098 33423.480469 109.1008 60687.359375 113.022903 32290.339844 121.1008 24531.619141 123.116402 23762.689453 135.116394 23034.169922 141.017807 43595.921875 149.132095 18324.359375 159.028397 46170.980469 220.205704 13538.980469 238.216293 17638.539062 318.315491 276157.34375 336.326111 468150.78125 354.336792 173462.5625 372.34729 21578.080078 494.347595 27446.740234 512.358215 106216.710938 530.368896 75750.023438 670.379211 51698.300781 688.389221 171395.84375 706.400024 299656.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013936334 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B3_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@@H](O)[C@H](C)N)OC(=O)CC(CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23?,24?,25+,26+,27-,32+/m0/s1 INCHIAUX=CPCRJSQNWHCGOP-KUHXKYQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936334 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936334 SCANS=2553 45.996601 274.75 47.280701 361.73999 50.102901 392.350006 52.9174 16764.820312 52.918701 15720.290039 52.919701 11979.120117 55.469601 533.359985 59.282501 385.579987 61.039398 420.779999 62.375401 411.619995 62.974998 340.720001 63.589802 255.729996 65.153603 364.839996 65.381798 343.839996 68.305298 290.230011 69.533501 378.25 72.167198 365.630005 76.903801 277.700012 77.477798 369.420013 80.053596 437.700012 81.225502 304.480011 85.369598 346.899994 88.8993 356.869995 91.551598 367.019989 92.9991 588.710022 94.913399 348.070007 98.0774 258.48999 100.348198 279.23999 102.909103 539.570007 108.6436 291.5 113.737198 266.540009 114.218201 373.769989 117.399399 312.809998 119.267197 387.390015 126.8535 391.51001 137.168503 377.440002 154.661407 2338.570068 154.677902 2221.919922 176.603607 284.700012 188.345795 301.619995 205.487305 542.390015 222.151703 411.200012 226.707108 406.649994 265.034912 368.200012 267.191895 331.019989 272.099701 382.600006 278.856506 662.830017 354.335693 570.179993 505.815796 636.140015 527.224182 321.410004 584.68042 283.690002 603.182007 280.429993 609.28949 376.339996 629.187927 620.200012 649.43927 389.179993 668.689087 427.980011 669.44519 397.190002 706.40033 606.469971 707.039429 373.290009 END IONS BEGIN IONS TITLE=CCMSLIB00013936335 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B3_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@@H](O)[C@H](C)N)OC(=O)CC(CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23?,24?,25+,26+,27-,32+/m0/s1 INCHIAUX=CPCRJSQNWHCGOP-KUHXKYQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936335 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936335 SCANS=2554 44.049301 7098.140137 52.916901 4422.299805 52.918201 9364.910156 52.919498 8677.259766 55.054001 3518.830078 56.049198 3582.02002 57.033298 2202.699951 57.069599 7560.930176 67.053902 2725.850098 69.069603 14944.75 70.064796 4257.410156 72.080498 1881.030029 74.0597 50400.570312 79.053902 1028.75 81.069603 14536.799805 83.085197 6695.529785 85.064499 1495.209961 85.1008 3695.810059 93.069603 3049.100098 95.085197 19971.589844 97.100899 8218.44043 107.085197 5038.600098 109.100899 16077.290039 111.116501 5936.350098 113.023102 2263.820068 119.085403 1075.060059 121.100899 6138.290039 123.116501 8590.290039 127.111397 879.409973 133.100693 2754.090088 135.116501 8266.269531 137.132095 4095.969971 141.018097 12531.040039 147.116699 3644.909912 149.132294 7770.27002 151.147797 3614.600098 154.661301 2163.600098 154.678802 2114.879883 159.028595 12116.320312 161.132202 1641.689941 163.147903 4141.870117 165.163605 2102.790039 175.147705 1796.550049 177.163498 2665.27002 189.163498 1456.839966 191.179199 2274.699951 203.179001 3494.669922 205.195007 1423.290039 208.205795 1001.919983 220.205704 1086.900024 238.216293 2524.070068 256.227386 1401.569946 318.31601 26447.839844 319.299713 1586.48999 336.326202 44065.921875 354.337006 15517.540039 372.349792 1260.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013936336 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B3_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@@H](O)[C@H](C)N)OC(=O)CC(CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23?,24?,25+,26+,27-,32+/m0/s1 INCHIAUX=CPCRJSQNWHCGOP-KUHXKYQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936336 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936336 SCANS=2555 41.038399 6577.330078 43.0177 1137.25 43.0541 2701.189941 44.049301 14251.349609 52.917198 10722.030273 52.918701 19913.140625 52.919899 7216.620117 55.054001 17688.089844 56.049198 8914.870117 57.033199 4890.0 57.069599 14037.05957 58.064899 3406.290039 67.053902 15030.700195 69.069603 44480.109375 70.064796 27131.929688 71.048897 437.529999 71.085297 687.330017 72.080498 2006.680054 74.0597 44439.328125 79.053902 7666.390137 81.069603 42626.578125 82.064796 2318.350098 83.085197 10769.509766 84.080399 3346.909912 85.028099 7007.529785 85.064499 2455.320068 85.100899 6855.859863 91.053902 2815.820068 93.069603 15364.910156 94.064903 1994.72998 95.049004 436.820007 95.085197 48269.679688 96.080399 4619.600098 97.064697 451.73999 97.100899 9585.330078 98.0961 1758.530029 99.007401 1070.949951 100.0755 1718.780029 105.069603 5437.560059 107.085297 16406.230469 109.100899 32346.869141 110.0961 1782.25 111.080299 879.659973 111.116501 3779.51001 113.023102 13899.709961 119.085297 4050.73999 121.100899 12968.870117 123.1166 12254.900391 124.112 1094.170044 125.095901 416.399994 133.100998 5579.089844 135.116592 11181.150391 137.132202 3963.860107 138.127396 1595.810059 141.018005 22476.800781 147.116592 5453.589844 147.673203 418.899994 147.700897 521.909973 149.132294 8421.610352 150.128098 516.880005 151.147903 3033.169922 152.143097 540.349976 154.661804 1813.689941 154.678101 1559.449951 159.028702 13856.419922 161.132401 2323.719971 163.147995 3195.699951 165.163406 1126.359985 175.147797 1366.609985 177.163406 1373.650024 191.179504 869.380005 194.190094 2457.969971 206.190506 466.450012 208.205902 5396.709961 220.205704 5267.060059 222.221695 469.890015 226.216797 726.01001 234.221497 537.400024 238.216507 3939.409912 256.227295 433.790009 318.315887 26129.519531 336.326385 24280.820312 354.3367 2014.660034 END IONS BEGIN IONS TITLE=CCMSLIB00013936337 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B3_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@@H](O)[C@H](C)N)OC(=O)CC(CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23?,24?,25+,26+,27-,32+/m0/s1 INCHIAUX=CPCRJSQNWHCGOP-KUHXKYQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936337 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936337 SCANS=2556 41.038399 9670.650391 42.033798 722.98999 43.0177 1653.849976 43.0541 3071.090088 44.049301 11617.459961 52.917099 8341.349609 52.9184 15446.450195 52.919701 7999.359863 53.038399 910.52002 55.054001 28085.5 56.049301 10798.139648 57.033298 4722.47998 57.069698 12707.200195 58.064899 4980.379883 65.038399 631.150024 67.054001 28440.179688 69.069603 41120.289062 70.064903 38346.539062 71.012604 1869.869995 71.048897 580.039978 72.080803 436.890015 74.059799 25712.509766 77.0383 653.150024 79.054001 15678.69043 81.069603 52867.429688 82.064903 5754.410156 83.072899 1046.369995 83.085297 7858.439941 84.080498 4525.580078 85.0233 439.309998 85.028198 20279.730469 85.064499 919.97998 85.100998 3591.449951 91.054001 6550.450195 93.069702 19906.679688 94.065002 3067.929932 95.012604 1591.160034 95.048897 1998.01001 95.085297 49061.761719 96.080597 7360.410156 97.0886 573.859985 97.100998 3472.040039 98.096298 1716.140015 99.0075 3657.540039 100.075401 698.830017 105.069702 6900.660156 107.085297 15303.169922 108.080498 684.039978 109.100998 23277.699219 110.096298 3842.419922 111.117203 436.630005 113.023102 20896.080078 119.085403 4029.639893 121.100998 7672.97998 123.116699 5126.709961 124.111801 1320.030029 133.101105 2733.330078 135.116699 4198.939941 137.132202 618.52002 138.127808 1522.550049 141.018097 11884.320312 147.116699 2054.75 147.665497 1856.810059 147.670395 1089.47998 147.675797 3436.97998 147.680405 685.73999 147.695297 2912.75 147.7005 1601.27002 147.7052 2223.889893 147.710693 994.210022 149.132507 2123.429932 152.143005 526.830017 154.660797 1550.130005 154.678299 2214.540039 159.028702 6185.899902 194.190598 1505.699951 208.205994 1824.869995 220.206207 1376.390015 238.2164 793.539978 318.316315 2690.97998 336.326904 2529.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013936338 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fumonisin B3_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@@H](O)[C@H](C)N)OC(=O)CC(CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23?,24?,25+,26+,27-,32+/m0/s1 INCHIAUX=CPCRJSQNWHCGOP-KUHXKYQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936338 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936338 SCANS=2557 41.038399 13180.25 42.033699 2151.209961 43.0177 2236.030029 43.054001 3431.590088 44.049301 12500.669922 52.916901 474.26001 52.917702 15823.139648 52.918999 10619.759766 52.920101 3214.560059 53.038399 2069.129883 55.054001 39384.089844 56.049198 13660.049805 57.033199 5760.759766 57.069599 11666.910156 58.064899 4561.080078 65.0383 1404.76001 67.054001 41680.640625 69.069603 33901.550781 70.064903 38380.710938 71.012497 5725.609863 74.059799 19792.009766 77.0383 2417.72998 79.053902 23697.259766 81.069603 55626.03125 82.064903 7730.549805 83.0728 1492.209961 83.085297 4224.689941 84.080498 3582.959961 85.028099 35899.929688 85.064499 729.77002 85.100899 1013.23999 91.054001 11455.450195 93.063698 636.059998 93.069603 22306.060547 94.065002 2705.040039 95.012497 3645.600098 95.048897 4799.859863 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SMILES=CCCC[C@@H](C)[C@@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@@H](O)[C@H](C)N)OC(=O)CC(CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23?,24?,25+,26+,27-,32+/m0/s1 INCHIAUX=CPCRJSQNWHCGOP-KUHXKYQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936339 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936339 SCANS=2558 41.038399 16803.890625 42.0336 3250.840088 43.0177 3859.399902 43.054001 4285.259766 44.049301 16091.990234 52.9174 17300.960938 52.919102 18959.470703 52.9203 2943.879883 53.001999 545.429993 53.0383 4281.790039 55.054001 48595.179688 56.049198 19302.380859 57.033199 7849.379883 57.069599 8926.240234 58.0648 4310.430176 65.0383 4394.75 67.050499 918.619995 67.053902 57638.171875 67.058098 518.809998 69.069603 28210.070312 70.064796 38400.859375 71.012398 12755.530273 72.080597 538.320007 74.0597 17102.480469 75.0439 519.380005 77.0382 5051.419922 79.053902 36025.691406 80.049103 512.190002 81.057404 916.909973 81.064903 657.820007 81.069504 57969.109375 82.064796 9358.209961 83.072601 1326.22998 83.085197 2710.219971 84.080399 2399.919922 85.028099 54575.929688 91.053902 17621.25 93.069603 21568.519531 94.064796 2003.599976 95.012497 5049.890137 95.048798 10218.129883 95.085197 35694.390625 96.080399 10392.780273 99.007301 18368.240234 105.069603 9519.179688 107.085297 6749.060059 108.080399 569.630005 109.100899 6991.759766 110.0961 4873.299805 113.023003 19534.410156 119.085297 2271.850098 121.101097 1313.75 141.018204 1029.48999 147.674301 429.630005 147.706299 451.339996 154.661407 2324.629883 154.678101 1861.839966 159.031906 525.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013936340 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fumonisin B3_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC[C@@H](C)[C@@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@@H](O)[C@H](C)N)OC(=O)CC(CC(O)=O)C(O)=O INCHI=InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23?,24?,25+,26+,27-,32+/m0/s1 INCHIAUX=CPCRJSQNWHCGOP-KUHXKYQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936340 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936340 SCANS=2559 69.069504 50909.828125 70.064697 46641.921875 74.059601 74059.539062 79.053802 26861.859375 81.069504 90109.15625 83.085098 17558.609375 85.028 29232.679688 93.069504 35807.921875 95.085098 101790.3125 97.1007 15734.700195 107.085098 33423.480469 109.1008 60687.359375 113.022903 32290.339844 121.1008 24531.619141 123.116402 23762.689453 135.116394 23034.169922 141.017807 43595.921875 149.132095 18324.359375 159.028397 46170.980469 220.205704 13538.980469 238.216293 17638.539062 318.315491 276157.34375 336.326111 468150.78125 354.336792 173462.5625 372.34729 21578.080078 494.347595 27446.740234 512.358215 106216.710938 530.368896 75750.023438 670.379211 51698.300781 688.389221 171395.84375 706.400024 299656.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013936341 PEPMASS=405.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lovastatin; Mevinolin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 INCHIAUX=PCZOHLXUXFIOCF-BXMDZJJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936341 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936341 SCANS=2560 52.917 7427.799805 52.918201 11382.75 52.9193 11872.69043 52.920399 1929.339966 69.069702 2104.699951 79.0541 39606.179688 81.069702 14007.820312 83.049004 15834.05957 85.064697 2354.840088 89.023399 840.359985 93.069901 1435.930054 95.085503 3376.310059 97.064697 12884.55957 101.059998 952.820007 105.069901 5851.859863 107.049004 7472.549805 107.085503 23845.419922 111.080498 1508.530029 119.085503 5108.0 121.101097 6575.850098 125.0597 20811.519531 127.075302 2911.459961 131.085495 13452.660156 133.101105 5180.410156 135.117004 1398.47998 143.070206 42482.011719 143.084503 7728.569824 145.101105 24343.900391 147.116898 3178.139893 151.074799 1049.98999 154.661499 2705.5 154.674698 1185.599976 155.085297 1246.26001 157.101105 14319.040039 159.116806 43557.800781 161.132202 1123.27002 169.101196 16352.419922 171.116699 28125.339844 173.132507 202376.578125 183.116501 4329.580078 185.132294 8778.860352 189.0905 998.190002 191.106598 16239.419922 193.121307 1083.339966 197.132507 5769.089844 199.148102 471288.1875 201.163696 89740.179688 203.107605 1049.849976 205.122406 4806.580078 207.117905 1013.650024 209.116302 3710.110107 211.112106 1101.880005 211.148605 4349.850098 215.179306 6517.430176 223.148102 29020.720703 225.163803 214125.8125 229.122498 5385.379883 239.149796 1663.390015 239.179504 46468.558594 243.145493 1429.310059 243.174393 172813.421875 248.252396 804.119995 249.164001 57557.210938 267.174408 89561.703125 285.185089 159277.03125 303.195587 39478.421875 365.071014 885.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936342 PEPMASS=405.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lovastatin; Mevinolin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 INCHIAUX=PCZOHLXUXFIOCF-BXMDZJJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936342 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936342 SCANS=2561 79.0541 56265.609375 81.069801 43133.050781 83.049004 22550.900391 97.064697 22123.730469 105.069901 33204.96875 107.085503 49656.089844 119.085503 18980.230469 121.101097 20386.650391 131.085495 38985.898438 143.085495 52745.320312 145.101196 59906.300781 157.101196 49587.929688 159.116898 108150.6875 169.101196 56786.300781 171.116806 73721.726562 173.132507 275593.875 183.116806 29646.429688 185.132401 19383.929688 191.106705 23189.289062 197.132507 26306.179688 199.148102 403889.875 201.163803 73005.359375 223.148193 39741.03125 225.163803 197974.234375 239.179596 39027.328125 243.174301 70284.132812 249.163803 46018.179688 267.1745 23669.419922 285.184998 26924.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013936343 PEPMASS=405.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lovastatin; Mevinolin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 INCHIAUX=PCZOHLXUXFIOCF-BXMDZJJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936343 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936343 SCANS=2562 52.917702 17422.990234 79.054001 72551.0625 81.069702 68899.820312 83.048897 24525.759766 93.069702 34289.050781 95.085297 21922.830078 97.064598 21385.560547 105.069702 75911.460938 107.085403 60951.699219 119.085403 41679.148438 121.100998 23628.669922 131.085403 99792.210938 133.101105 23981.210938 143.085403 195444.828125 145.101105 111187.0 155.085403 41937.859375 157.101105 101295.34375 158.108902 21936.130859 159.116806 150847.03125 169.101105 95960.523438 171.116699 101558.5 173.132401 257959.0625 183.116806 63885.71875 185.132294 18699.230469 197.132401 43201.371094 199.148102 272457.8125 201.163696 32007.710938 207.116699 18531.109375 223.147995 28654.019531 225.163803 121823.976562 END IONS BEGIN IONS TITLE=CCMSLIB00013936344 PEPMASS=405.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lovastatin; Mevinolin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 INCHIAUX=PCZOHLXUXFIOCF-BXMDZJJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936344 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936344 SCANS=2563 55.054001 21713.189453 67.054001 22439.279297 79.053902 84125.21875 81.069603 79934.726562 83.048897 21863.570312 91.054001 43096.691406 93.069603 44988.460938 95.085297 21517.390625 105.069603 125197.976562 107.085297 48193.828125 117.069702 38160.53125 119.085297 66370.320312 128.061798 45121.609375 129.069702 38815.609375 131.085297 158102.515625 133.100998 19429.570312 141.069702 20112.679688 142.077499 49911.21875 143.085403 319064.9375 144.093094 30527.759766 145.100998 133508.375 155.085403 67855.117188 156.093201 43057.628906 157.100998 111518.132812 158.108902 54169.679688 159.116699 112134.960938 168.093201 15856.110352 169.101105 107775.007812 171.116699 77011.351562 173.132294 125542.4375 181.100998 18928.480469 183.116699 64095.640625 197.132294 30281.789062 199.147995 91296.40625 225.163803 37690.121094 END IONS BEGIN IONS TITLE=CCMSLIB00013936345 PEPMASS=405.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lovastatin; Mevinolin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 INCHIAUX=PCZOHLXUXFIOCF-BXMDZJJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936345 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936345 SCANS=2564 55.054001 36083.210938 67.054001 39307.921875 79.054001 128886.90625 81.069603 95966.882812 83.048897 28653.550781 91.054001 131469.484375 93.069702 64093.011719 95.048897 35739.761719 105.069702 228547.09375 107.085403 37658.289062 115.0541 35438.789062 117.069702 77866.039062 119.085403 113642.289062 128.061905 163803.59375 129.069702 119436.523438 130.077499 43218.53125 131.085403 205770.796875 141.069702 72246.273438 142.077606 139061.421875 143.085403 424194.09375 144.093201 68570.421875 145.100998 125825.960938 154.077606 36201.769531 155.085403 105104.257812 156.093201 74500.796875 157.100998 101019.40625 158.108902 68249.742188 159.116806 61368.980469 168.093201 37793.589844 169.101105 117171.8125 171.116699 43950.390625 173.132401 51549.710938 181.100998 30740.460938 183.116806 47911.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013936346 PEPMASS=405.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lovastatin; Mevinolin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 INCHIAUX=PCZOHLXUXFIOCF-BXMDZJJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936346 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936346 SCANS=2565 43.017601 31666.359375 55.054001 64689.75 67.054001 64514.378906 77.0383 50377.230469 79.054001 218540.71875 81.069603 129467.773438 83.048897 34119.171875 91.054001 355276.65625 93.069702 67988.078125 95.048897 108607.882812 103.054001 42794.71875 105.069702 405325.125 107.085297 26721.759766 115.0541 139802.296875 116.061897 59914.351562 117.069702 137105.890625 119.085403 148405.203125 128.061905 488474.09375 129.069794 327078.84375 130.077606 101765.148438 131.085403 217529.09375 141.069794 248370.015625 142.077606 273747.8125 143.085495 503730.59375 144.093307 83222.6875 145.064804 38615.25 145.101105 96738.703125 153.069794 93109.132812 154.077698 86927.46875 155.085495 165701.5625 156.093307 94462.5 157.101105 71368.0 158.108994 57986.679688 159.116898 28932.179688 165.069901 39956.519531 167.085495 58941.199219 168.093307 47793.75 169.101196 103426.78125 181.101196 42042.238281 183.117004 30758.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013936347 PEPMASS=405.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lovastatin; Mevinolin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 INCHIAUX=PCZOHLXUXFIOCF-BXMDZJJMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936347 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936347 SCANS=2566 55.054199 27745.650391 67.0541 37895.871094 77.038498 44404.289062 79.0541 173225.90625 81.069801 123003.25 83.049004 41287.789062 91.0541 200636.25 93.069801 65415.339844 95.049103 60074.148438 95.085403 31395.910156 97.064796 24650.960938 103.0541 22746.050781 105.069801 262296.15625 107.085503 71618.859375 115.054199 115072.171875 116.062103 39828.96875 117.069801 82193.796875 119.085503 119203.15625 121.101196 26977.009766 128.061996 343483.5 129.069794 203749.859375 130.077698 47231.238281 131.085495 226499.46875 133.101105 29224.839844 141.069901 189327.765625 142.077698 151454.796875 143.085495 540472.3125 144.093307 55721.839844 145.064896 33134.101562 145.101196 199786.609375 153.069901 84675.789062 154.077698 48862.871094 155.085602 148719.265625 156.093506 71989.101562 157.101196 173673.0 158.1091 71727.5625 159.116898 208212.234375 165.070007 36471.269531 167.085602 41022.53125 168.093307 36501.890625 169.101196 200080.9375 171.116806 148290.109375 173.132507 322931.53125 181.101105 56381.828125 183.116898 126802.992188 185.132599 27802.529297 193.101196 29224.300781 195.117096 27891.839844 197.132507 72445.21875 199.148193 449357.25 201.163803 51331.960938 207.117004 32098.869141 211.1483 24982.929688 223.148193 61999.480469 225.163895 254395.703125 239.179596 28638.140625 243.174301 36792.25 249.164001 41002.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013936348 PEPMASS=171.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penicillic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=CC(O)=O)C(=O)C(C)=C INCHI=InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10) INCHIAUX=VOUGEZYPVGAPBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936348 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936348 SCANS=2567 43.0177 23471.660156 52.917801 5657.97998 52.918598 8443.089844 52.919498 3262.27002 55.017799 3394.810059 55.0541 6587.740234 65.038399 16152.870117 66.046303 6293.589844 67.054001 33528.570312 69.033302 35065.039062 69.069702 15171.230469 79.054001 19465.609375 82.041199 11441.280273 83.048897 49514.949219 93.033302 19648.449219 94.041199 26166.740234 95.049004 43222.839844 97.064598 164724.734375 110.036201 12770.679688 111.0439 239621.15625 112.051697 256239.390625 115.075302 2117.300049 121.028297 43850.488281 125.059601 2300587.25 126.067398 4452.419922 127.075203 75843.789062 129.054504 29449.830078 139.038895 30337.890625 143.070206 7962.689941 153.054504 222954.3125 157.017593 6727.240234 157.0495 19691.710938 171.065094 990513.75 171.149399 6532.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013936349 PEPMASS=171.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penicillic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=CC(O)=O)C(=O)C(C)=C INCHI=InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10) INCHIAUX=VOUGEZYPVGAPBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936349 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936349 SCANS=2568 41.038399 61285.929688 43.0177 111634.148438 52.9179 2107.530029 53.038502 8942.200195 54.046299 6768.259766 55.0177 14473.049805 55.054001 23814.539062 57.033298 3914.22998 65.038399 141657.859375 66.046204 66771.460938 67.054001 133430.265625 69.033302 75642.992188 69.069702 37495.988281 71.049004 7514.680176 77.038399 7419.370117 79.054001 50991.308594 81.033401 3504.580078 82.0411 107559.0625 83.048897 102182.171875 93.033302 109289.578125 94.0411 141255.5 95.049004 48529.300781 97.064598 366623.8125 109.064697 4343.569824 110.036102 138877.984375 111.0439 173675.71875 112.051697 256876.4375 121.028297 69511.398438 125.059601 1298155.25 126.067398 17833.539062 127.075302 11430.719727 129.054596 4763.839844 139.038895 8397.0 153.054596 38131.519531 171.065201 39397.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013936350 PEPMASS=171.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Penicillic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=CC(O)=O)C(=O)C(C)=C INCHI=InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10) INCHIAUX=VOUGEZYPVGAPBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936350 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936350 SCANS=2569 40.030701 1758.439941 41.038399 79259.171875 42.009899 6152.709961 43.0177 75685.460938 45.033401 3319.560059 50.014999 6616.040039 51.0228 18691.900391 52.917801 1425.359985 53.002102 7487.060059 53.038399 30552.099609 54.0462 35248.148438 55.0177 15240.070312 55.0541 19703.380859 57.033401 2349.139893 61.946701 964.090027 63.022701 2209.870117 65.038399 175301.078125 66.046204 142157.34375 67.054001 32313.470703 68.996902 7762.600098 69.033302 14553.219727 77.038399 6410.959961 79.0541 2485.439941 81.033302 33362.160156 82.0411 146686.953125 83.049004 21347.970703 93.033401 15979.0 94.041199 31033.800781 95.049004 18940.619141 97.064697 14688.679688 105.0448 1262.76001 110.036102 58011.660156 111.0439 13387.450195 112.051804 9942.450195 125.059601 13822.929688 147.672897 16232.290039 147.701508 19912.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013936351 PEPMASS=171.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penicillic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=CC(O)=O)C(=O)C(C)=C INCHI=InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10) INCHIAUX=VOUGEZYPVGAPBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936351 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936351 SCANS=2570 41.038399 107163.34375 43.0177 124901.109375 52.918301 16272.209961 53.038399 15538.839844 54.0462 32062.640625 55.017601 16882.080078 55.054001 42067.558594 57.033298 8683.25 65.0383 311337.40625 66.046097 206325.796875 67.054001 148603.6875 69.033203 69686.671875 69.069603 14783.230469 71.048897 6418.029785 77.0383 17177.169922 79.054001 29044.490234 81.033203 20122.0 82.0411 309653.4375 83.048897 78956.65625 93.033203 105279.90625 94.0411 170531.453125 95.048897 43490.398438 97.064499 160363.484375 110.036003 269569.28125 111.0439 82833.539062 112.051598 87892.328125 121.028198 23729.779297 125.059502 255284.578125 126.067299 6114.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013936352 PEPMASS=171.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penicillic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=CC(O)=O)C(=O)C(C)=C INCHI=InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10) INCHIAUX=VOUGEZYPVGAPBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936352 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936352 SCANS=2571 41.038399 126950.0625 42.009899 2778.889893 43.0177 104830.820312 45.033298 7084.410156 51.0228 4311.709961 52.917801 9273.509766 52.919201 10253.040039 53.038399 22611.179688 54.0462 69838.140625 55.0177 15691.570312 55.054001 40936.050781 57.033298 7929.810059 65.038399 318549.15625 66.046204 290413.5 67.054001 78461.898438 68.996902 5445.399902 69.033302 34325.671875 71.049004 2460.580078 77.038399 18941.970703 79.054001 8606.150391 81.033302 46971.121094 82.0411 363398.1875 83.048897 51241.910156 93.033302 38415.820312 94.035103 1621.969971 94.0411 77095.21875 95.048897 38924.839844 97.064598 31813.779297 105.044601 3192.050049 110.036102 142593.703125 111.0439 30266.080078 112.051697 18137.570312 121.028198 2409.320068 125.059601 26640.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013936353 PEPMASS=171.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penicillic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=CC(O)=O)C(=O)C(C)=C INCHI=InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10) INCHIAUX=VOUGEZYPVGAPBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936353 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936353 SCANS=2572 40.030602 2612.350098 41.038399 125022.75 41.040401 505.269989 41.041401 195.820007 42.0098 6483.419922 43.0177 91619.023438 43.019798 957.469971 45.033298 7327.0 49.1222 176.759995 50.0149 191.440002 51.022701 12681.110352 52.0145 163.259995 52.918098 13746.540039 52.919498 5956.319824 53.001999 4239.02002 53.035999 261.209991 53.038399 37323.378906 54.0462 75867.742188 55.017601 17259.009766 55.054001 30431.929688 57.033298 4516.859863 59.443199 165.740005 61.9468 642.359985 63.022701 208.550003 64.030602 155.970001 65.0383 254276.84375 65.042297 521.859985 66.009804 1069.150024 66.042702 230.839996 66.046097 257448.34375 67.017601 1606.660034 67.050499 317.079987 67.054001 29452.189453 68.025497 565.859985 68.996902 7609.870117 69.033203 14240.80957 69.036301 160.619995 71.049004 466.390015 77.0383 14948.759766 79.0541 850.869995 81.028503 710.929993 81.033203 63855.621094 82.036102 434.790009 82.0411 227373.75 82.0467 446.700012 83.044197 622.700012 83.048897 27819.279297 83.054497 164.800003 85.028503 198.600006 86.796898 168.339996 93.033203 10531.160156 93.897499 165.460007 94.041 21569.869141 95.048897 24585.150391 97.064598 3870.51001 103.382202 163.309998 105.044601 1266.469971 109.028099 1282.410034 110.036003 36388.878906 111.0438 7089.419922 112.051498 1259.599976 119.180298 161.160004 125.059799 696.099976 END IONS BEGIN IONS TITLE=CCMSLIB00013936354 PEPMASS=171.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penicillic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=CC(O)=O)C(=O)C(C)=C INCHI=InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10) INCHIAUX=VOUGEZYPVGAPBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936354 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936354 SCANS=2573 40.030602 5244.399902 41.038399 113214.421875 42.009899 9783.719727 43.0177 87917.8125 45.033401 5480.040039 50.014999 1017.460022 51.022701 23986.130859 52.917801 10485.410156 52.919201 9085.780273 53.001999 7769.439941 53.038399 51143.039062 54.0462 52404.628906 55.0177 18284.910156 55.054001 20005.009766 57.033298 1927.550049 61.946899 2244.189941 63.022701 1495.72998 65.038399 198367.84375 66.009903 1225.160034 66.046204 173821.15625 67.0177 2500.419922 67.0541 9095.25 68.996902 9881.589844 69.033302 5312.899902 77.038399 9731.679688 81.033302 63223.648438 82.036301 1289.359985 82.0411 95842.867188 82.046898 736.130005 83.049004 10803.419922 93.033302 1445.079956 94.041199 4536.27002 95.048897 14117.339844 110.036102 5999.399902 111.0438 716.799988 END IONS BEGIN IONS TITLE=CCMSLIB00013936355 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Acetyldeoxynivalenol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1OC(C)=O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=ADFIQZBYNGPCGY-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936355 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936355 SCANS=2574 52.919201 16508.720703 81.069702 16462.439453 97.064598 30245.400391 107.049004 22629.410156 109.064598 77003.15625 125.059601 105178.28125 137.059601 309096.34375 153.054596 38760.988281 159.080399 18417.490234 159.116806 16667.859375 163.075302 31950.490234 173.095993 32191.910156 175.075302 57201.128906 177.090897 25663.720703 179.070099 15881.660156 185.0961 34006.460938 187.111603 51054.289062 189.091003 88994.148438 197.0961 32635.890625 201.091003 75378.601562 203.106705 164467.4375 205.085999 18296.660156 213.091003 171843.71875 215.106705 100684.390625 219.101593 44032.929688 223.096497 19531.189453 231.101593 328761.84375 233.117203 36535.191406 243.1017 59880.171875 249.112106 42714.710938 251.127701 17755.349609 261.112213 131300.359375 279.122986 94699.828125 297.133392 43876.828125 321.133209 45021.710938 339.144012 59146.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013936356 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Acetyldeoxynivalenol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1OC(C)=O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=ADFIQZBYNGPCGY-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936356 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936356 SCANS=2575 43.0177 49577.511719 69.033302 26502.480469 79.054001 44005.761719 81.069603 46343.960938 83.048897 20180.960938 91.054001 16584.710938 93.069702 22722.130859 95.048897 32208.210938 97.064499 46989.0 105.069702 24438.880859 107.048897 53369.171875 109.064598 110484.921875 119.085403 15562.080078 121.064598 40477.121094 123.0439 41948.691406 125.059502 137761.203125 129.069702 15253.370117 131.085403 26464.460938 133.064606 25178.949219 135.043793 17599.490234 135.080307 27854.650391 137.059494 308516.9375 143.085403 24114.5 145.064606 23931.109375 145.100998 37206.121094 147.080307 32590.480469 149.059494 20381.740234 149.095901 16990.199219 151.038895 15884.389648 153.054504 38229.171875 157.100998 57895.609375 159.080399 58621.539062 159.116699 40800.410156 161.059601 43328.539062 161.095901 39687.960938 163.075195 60670.699219 167.085495 15437.379883 169.101105 36862.25 171.080307 25127.169922 173.095993 70205.546875 175.075302 125164.59375 175.111603 37699.21875 177.090897 42341.71875 185.095993 89241.773438 187.075195 15964.75 187.111694 64257.359375 189.090897 105644.59375 197.095993 42064.320312 198.067505 19073.759766 201.090897 84760.15625 203.106598 186005.09375 205.085907 23199.310547 213.090897 160912.734375 215.106705 62627.488281 219.101501 38572.390625 231.101593 124087.351562 233.117004 14670.349609 243.101593 20186.240234 249.112198 19288.080078 261.112305 30421.720703 279.122803 31850.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936357 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Acetyldeoxynivalenol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1OC(C)=O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=ADFIQZBYNGPCGY-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936357 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936357 SCANS=2576 43.017601 88192.601562 52.917801 18249.599609 55.017601 22754.949219 67.053902 23788.439453 69.033203 43000.980469 77.0383 13579.160156 79.053902 91053.132812 81.069603 74877.21875 83.048798 25093.640625 91.054001 54819.570312 93.069603 37847.601562 95.048798 57245.578125 97.064499 53147.609375 105.069603 70981.0 107.048897 71842.78125 107.085297 21960.650391 109.064499 107967.679688 111.0438 16277.410156 117.069702 39212.898438 119.085297 40935.878906 121.064598 65505.898438 123.0438 52621.851562 124.051697 16975.009766 125.059502 104614.273438 128.061905 20499.699219 129.069702 55867.851562 131.085297 57888.511719 133.064606 36535.871094 133.100998 18831.25 135.0439 16097.139648 135.080307 48907.078125 137.059494 258420.890625 141.069702 27928.259766 142.077606 58591.210938 143.085403 45860.96875 144.093201 13017.299805 145.064697 41299.410156 145.100998 56855.5 147.080307 52007.449219 149.059601 20119.119141 149.095993 21352.720703 151.038895 16420.029297 153.054504 20476.119141 154.077606 24369.230469 155.085403 26018.380859 157.064697 13367.830078 157.101105 85464.21875 158.072495 26142.009766 159.080399 78961.21875 159.116699 31396.75 161.059601 61152.25 161.095993 45067.398438 163.075302 41149.0 167.085495 33127.929688 169.101105 33761.699219 170.072495 17890.910156 171.080399 28720.189453 172.088196 20643.849609 173.095993 60484.710938 174.067505 25517.380859 175.075302 141416.3125 175.111694 33127.421875 177.091003 30612.640625 182.072495 15528.509766 183.080399 13345.099609 185.0961 77821.8125 187.075195 16793.070312 187.111603 26241.900391 188.083099 22533.880859 189.091003 63592.820312 195.080505 17405.390625 197.0961 20990.990234 198.067596 42561.191406 201.091003 41566.828125 203.106796 60553.78125 213.091095 56976.140625 215.106796 14710.120117 219.101593 13846.719727 231.101807 30230.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013936358 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Acetyldeoxynivalenol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1OC(C)=O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=ADFIQZBYNGPCGY-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936358 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936358 SCANS=2577 41.038399 13767.25 43.0177 113418.117188 52.917599 13389.230469 52.9193 15442.379883 53.038399 9560.400391 55.017601 28880.220703 55.054001 18358.810547 65.038399 11186.660156 67.054001 37721.570312 69.033203 43228.921875 77.0383 34730.570312 79.054001 142693.34375 81.069603 88194.4375 83.048897 23689.919922 91.054001 144778.625 93.069603 42915.679688 95.048897 98186.1875 97.064499 42101.449219 103.054001 16000.419922 105.069702 132887.015625 107.048897 70062.976562 107.085297 25074.869141 108.056702 11629.94043 109.064598 97420.953125 111.0439 12291.349609 115.054001 41943.269531 116.061897 14336.259766 117.069702 66789.101562 119.049004 13308.349609 119.085403 60712.761719 121.064598 77715.046875 123.0439 39509.511719 124.051697 20123.150391 125.059601 57035.101562 128.061905 63498.980469 129.069702 102894.890625 130.077606 22952.330078 131.048996 12630.839844 131.085403 62562.300781 132.056793 8654.75 133.064606 34794.371094 133.100998 19178.189453 135.0439 11996.0 135.080307 42015.601562 137.059601 169383.625 141.069702 52746.878906 142.077606 115171.46875 143.085495 46104.941406 144.0569 16242.820312 144.093307 15425.669922 145.064804 56621.199219 145.101105 40610.261719 146.072495 18069.619141 147.080399 44132.730469 149.059692 10639.570312 149.095993 12316.330078 151.038803 11071.290039 152.061996 26460.689453 153.069794 21755.990234 154.077698 33435.851562 155.085403 30699.669922 157.064697 21867.199219 157.101105 49738.761719 158.072601 41244.929688 159.080399 61794.441406 159.116806 9787.360352 160.088104 12027.129883 161.059692 55988.121094 161.095993 24954.830078 162.067505 12181.610352 163.075302 15496.480469 165.070007 17531.720703 167.085495 25011.349609 169.064697 9645.799805 169.101196 15382.429688 170.072601 25753.669922 171.080399 22978.320312 172.088196 17492.289062 173.059601 8419.55957 173.0961 27669.779297 174.067596 26228.900391 175.075394 105289.023438 175.111694 11819.459961 177.090897 10672.419922 181.064697 9566.629883 182.072601 13886.540039 185.0961 29924.320312 187.075302 11989.030273 188.083099 20408.679688 189.091003 24005.160156 195.080505 8923.360352 198.067596 37020.078125 201.091095 11909.009766 203.106598 9170.230469 213.091095 10967.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013936359 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Acetyldeoxynivalenol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1OC(C)=O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=ADFIQZBYNGPCGY-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936359 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936359 SCANS=2578 41.038399 19571.220703 43.0177 128309.65625 52.917702 16925.359375 52.9193 12782.389648 53.038399 17639.509766 55.017601 30773.400391 55.054001 21854.859375 65.0383 29392.060547 67.054001 45747.480469 69.033203 35845.460938 77.0383 65060.890625 79.053902 177611.125 81.069603 78553.476562 83.048897 16016.759766 91.054001 257988.734375 93.069603 38236.25 95.048897 155930.625 97.064499 23843.470703 103.054001 35295.5 105.044502 13785.469727 105.069603 158886.515625 107.048897 56615.390625 107.085297 18066.910156 109.064598 69325.796875 115.054001 101917.367188 116.061798 33913.140625 117.069702 77783.34375 119.049004 15367.099609 119.085297 54266.398438 121.064598 68225.71875 123.0438 22884.949219 124.051697 15385.349609 125.059502 22950.369141 128.061905 123691.273438 129.069702 127015.328125 130.077499 29171.550781 131.048996 24382.519531 131.085403 40993.859375 132.056793 15786.730469 133.064606 25446.189453 135.080307 21716.679688 137.059494 82753.4375 141.069702 89349.992188 142.077499 117230.71875 143.085403 31276.460938 144.0569 22421.369141 145.064697 72568.09375 145.100998 16587.400391 146.072403 17743.849609 147.080307 24221.5 152.061905 41210.429688 153.069702 42458.761719 154.077606 25790.390625 155.085297 19794.419922 157.064697 26476.410156 157.100998 15491.139648 158.072495 35884.441406 159.080399 35901.648438 161.059601 42934.160156 165.069794 23267.089844 169.064606 19868.320312 170.072495 18091.550781 171.080307 13796.950195 174.067398 16221.849609 175.075302 51896.800781 181.064697 15468.879883 197.059692 15057.280273 198.067505 18827.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013936360 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Acetyldeoxynivalenol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1OC(C)=O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=ADFIQZBYNGPCGY-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936360 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936360 SCANS=2579 41.038399 22035.169922 43.0177 134427.734375 51.0228 14818.959961 52.917599 12412.629883 52.919201 15443.419922 53.038399 23567.650391 55.0177 29499.970703 55.054001 21308.660156 65.038399 57072.410156 67.054001 39958.609375 69.033302 25581.939453 77.038399 99101.257812 79.054001 176362.46875 81.069702 52323.289062 91.0541 329715.875 93.069702 24811.960938 94.0411 15436.540039 95.048897 215693.9375 97.064598 10366.429688 103.0541 57249.679688 104.061897 11509.049805 105.044601 21690.660156 105.069702 132889.125 107.049004 42823.769531 109.064598 38066.949219 115.0541 176704.015625 116.061897 46593.660156 117.069801 68467.28125 119.049103 13370.419922 119.085503 31361.240234 121.064697 44558.039062 123.043999 11948.040039 127.054199 20915.980469 128.061996 176174.078125 129.069794 117024.421875 130.077606 23481.580078 131.049103 36973.039062 131.085495 21229.890625 132.0569 17294.820312 133.064804 14831.049805 137.059692 30562.759766 141.069794 132399.625 142.077698 76019.40625 143.085602 14982.200195 144.057007 21666.050781 145.064804 73466.976562 152.062103 48914.199219 153.069901 50692.621094 154.077805 13209.540039 157.064804 28390.320312 158.072693 19757.279297 159.080597 15108.589844 161.059799 26354.539062 165.069901 25792.560547 169.064804 24711.599609 175.0755 18224.449219 181.064896 14675.740234 197.059906 15977.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013936361 PEPMASS=339.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3-Acetyldeoxynivalenol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1OC(C)=O)[C@]21CO1 INCHI=InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 INCHIAUX=ADFIQZBYNGPCGY-HTJQZXIKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936361 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936361 SCANS=2580 51.022701 17451.050781 53.0383 13008.870117 55.017601 20026.310547 55.054001 12016.669922 65.0383 46931.980469 67.053902 28091.769531 69.033203 26536.660156 77.0383 84975.15625 79.053902 121170.140625 81.069504 54256.609375 83.048798 12746.549805 91.053902 202577.171875 93.069603 27385.189453 94.041 9913.610352 95.048798 143946.515625 97.064499 25842.160156 103.053902 34964.570312 105.044502 14508.179688 105.069603 94403.820312 107.048897 51357.261719 107.085297 13390.719727 109.064499 62185.640625 111.0438 8885.19043 115.054001 146961.984375 116.061798 24744.470703 117.069603 51752.328125 119.048897 11513.179688 119.085297 34311.609375 121.064499 50998.578125 123.0438 27391.720703 124.051697 11783.669922 125.059502 44132.25 127.054001 16926.970703 128.061798 126217.351562 129.069702 87020.148438 130.077499 14509.69043 131.048904 25439.779297 131.085297 37940.050781 132.056702 9221.389648 133.064499 23946.779297 133.100906 9646.129883 135.0802 24767.160156 137.059494 125731.398438 141.069702 98075.898438 142.077499 73391.898438 143.085403 30482.320312 144.056793 14732.889648 145.064606 64002.148438 145.100998 28705.519531 146.072403 11810.660156 147.0802 29081.810547 147.668594 18152.289062 147.677795 14478.05957 147.696304 16633.130859 147.705399 17882.779297 149.059494 9142.44043 149.095901 9677.69043 152.061905 46033.871094 153.069702 33704.019531 154.077606 22588.150391 155.085297 20247.230469 157.064606 23444.199219 157.100998 41266.371094 158.072495 27655.669922 159.080307 48896.96875 159.116699 12219.44043 161.059601 49335.601562 161.095901 22341.369141 163.075195 18764.009766 165.069794 23370.699219 167.085403 19312.150391 169.064606 17634.5 169.101105 15933.610352 170.072403 17712.910156 171.080399 20561.720703 172.087997 13369.349609 173.059692 9528.19043 173.095993 30827.720703 174.067505 21149.560547 175.075302 94374.0 175.111603 16073.709961 177.090897 14784.839844 181.064697 12896.94043 182.072601 12194.650391 185.095993 40179.25 187.075195 13354.280273 187.111603 12314.900391 188.083099 18145.460938 189.090897 36656.558594 195.080399 11693.580078 197.059692 12760.05957 197.0961 11297.139648 198.067505 37593.5 201.090897 26695.140625 203.106705 33874.648438 213.091003 36599.539062 215.106705 8957.0 219.1017 9235.009766 231.1017 22426.130859 END IONS BEGIN IONS TITLE=CCMSLIB00013936362 PEPMASS=442.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=HT-2 Toxin_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 INCHIAUX=PNKLMTPXERFKEN-MLXHEQMXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936362 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936362 SCANS=2581 52.9174 13984.639648 52.918499 10344.879883 52.919701 7943.089844 57.069698 2015.390015 95.049103 2583.100098 105.069702 24341.210938 121.064697 3690.800049 125.059502 9171.589844 131.085495 5637.97998 143.085693 3885.830078 145.100998 17368.980469 154.662292 2309.209961 154.677505 2295.899902 157.101105 18543.759766 159.0802 11476.389648 159.116806 5007.569824 161.096497 8398.089844 169.101105 29552.210938 171.116898 4164.240234 173.0961 24707.560547 185.0961 24541.099609 187.111694 24571.759766 189.090805 3993.159912 191.107101 3153.090088 197.0961 37324.25 199.111801 16711.929688 203.106796 13031.650391 215.106705 61897.089844 227.106598 10697.900391 233.117401 16710.810547 245.117203 17473.230469 263.128113 41825.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013936363 PEPMASS=442.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=HT-2 Toxin_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 INCHIAUX=PNKLMTPXERFKEN-MLXHEQMXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936363 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936363 SCANS=2582 43.017601 1863.439941 52.9146 1400.25 52.9174 10159.669922 52.919498 8780.620117 57.069599 7466.819824 83.048897 2014.51001 85.064301 1370.859985 95.048798 7229.509766 97.064499 1285.469971 105.069603 37144.691406 119.048897 1553.410034 119.085403 3371.149902 121.064697 10475.790039 123.044296 1322.869995 123.080299 1909.359985 125.059502 6947.140137 131.085205 10728.129883 133.100998 1300.030029 141.054306 1729.880005 143.085205 12044.790039 145.100998 29414.910156 149.096405 1540.420044 154.661896 2009.380005 154.677002 4276.220215 157.101105 27654.230469 159.0802 8043.859863 159.116699 13028.599609 161.0961 9531.780273 169.101105 31484.740234 171.116806 8133.390137 173.0961 25419.539062 175.111603 2256.949951 181.100693 1261.869995 185.095901 17357.390625 187.111496 21110.490234 197.095993 27415.630859 199.111603 6693.310059 203.106506 12299.580078 204.115204 2186.27002 215.106705 19489.060547 227.106293 2600.580078 233.116592 1412.400024 245.116592 2756.570068 263.127686 10240.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013936364 PEPMASS=442.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=HT-2 Toxin_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 INCHIAUX=PNKLMTPXERFKEN-MLXHEQMXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936364 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936364 SCANS=2583 43.0177 7194.669922 52.917198 11161.219727 52.9188 16357.679688 52.919899 5350.560059 57.069599 11476.110352 67.054001 2307.149902 79.053902 2494.120117 83.049004 3292.409912 93.069702 5765.029785 95.048897 14264.360352 97.064598 4742.47998 105.069603 52435.269531 119.048698 4687.850098 119.085197 8858.240234 121.064598 15188.740234 123.080498 2754.27002 125.059402 2950.820068 129.069504 3437.699951 131.085297 19559.820312 133.100906 3573.639893 142.077606 6644.240234 143.085403 24248.470703 145.100998 38581.191406 154.077499 3516.889893 155.085495 4070.389893 156.093597 6057.330078 157.100998 31678.470703 159.080307 9273.049805 159.116699 13836.870117 161.095993 6617.839844 169.101105 31380.849609 171.116501 5656.0 173.095993 16419.939453 175.111893 3713.949951 182.072906 1916.589966 185.0961 10551.040039 187.111694 9533.860352 197.095795 9433.469727 199.112 2279.969971 203.106796 7393.049805 215.106201 3140.360107 END IONS BEGIN IONS TITLE=CCMSLIB00013936365 PEPMASS=442.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=HT-2 Toxin_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 INCHIAUX=PNKLMTPXERFKEN-MLXHEQMXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936365 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936365 SCANS=2584 43.0177 7802.609863 52.917198 11736.459961 52.918701 14309.709961 52.919899 5306.990234 57.069698 13495.379883 67.0541 6889.459961 79.054001 4902.299805 91.054001 12909.009766 93.069603 8037.240234 95.049004 14300.370117 105.069702 65422.648438 117.069801 7261.209961 119.085403 13103.360352 121.064697 15017.080078 128.062103 8096.009766 129.070007 12533.099609 131.085602 21967.25 141.070099 8962.599609 142.077606 27879.699219 143.085495 22640.660156 145.101105 29145.449219 154.077896 12523.44043 155.085495 4881.740234 156.093597 5076.890137 157.101196 16961.179688 159.0802 6485.720215 159.116501 6364.390137 169.101105 22408.75 173.095993 6032.799805 185.096298 5593.359863 END IONS BEGIN IONS TITLE=CCMSLIB00013936366 PEPMASS=442.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=HT-2 Toxin_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 INCHIAUX=PNKLMTPXERFKEN-MLXHEQMXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936366 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936366 SCANS=2585 43.017601 9780.610352 52.9179 22341.0 52.919201 6306.419922 57.069599 9695.410156 67.054001 8564.209961 79.053902 7726.720215 83.048897 2315.379883 91.053902 28829.630859 93.069603 7851.140137 95.048798 18525.710938 103.054001 2876.629883 105.069603 69301.257812 115.054001 5538.779785 117.069702 10763.080078 119.085197 11413.540039 121.064499 13004.150391 128.061798 20654.410156 129.069595 18116.619141 130.077499 8545.299805 131.085297 12831.679688 141.069702 17268.419922 142.077606 33764.421875 143.085297 14025.769531 145.064697 4140.25 145.100906 13822.370117 153.069794 5051.330078 154.077499 15455.360352 154.676804 3008.219971 155.085495 3563.790039 156.093094 3107.300049 157.100906 5345.319824 158.072296 5192.629883 159.080002 3015.25 169.1008 6907.049805 171.080704 3607.0 END IONS BEGIN IONS TITLE=CCMSLIB00013936367 PEPMASS=442.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=HT-2 Toxin_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 INCHIAUX=PNKLMTPXERFKEN-MLXHEQMXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936367 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936367 SCANS=2586 43.0177 7885.439941 52.9175 15176.200195 52.9189 10161.19043 52.919998 6240.97998 57.069599 6270.470215 67.054001 7147.439941 77.038399 5148.990234 79.054001 13792.389648 91.053902 33506.140625 93.069702 2408.080078 95.048897 19689.669922 103.054001 4200.569824 105.069603 55641.578125 115.0541 14475.349609 116.062103 2970.97998 117.069801 8299.950195 119.085197 6611.160156 121.064598 4323.77002 128.061798 30274.5 129.069702 21103.410156 130.077499 4913.709961 131.085205 3816.469971 141.069702 23598.839844 142.077499 25712.849609 143.085602 4098.47998 145.064407 4085.320068 153.069702 10181.849609 154.077606 7184.02002 154.677399 3148.75 158.072601 2480.73999 165.070099 2048.840088 END IONS BEGIN IONS TITLE=CCMSLIB00013936368 PEPMASS=442.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="HT-2 Toxin_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C INCHI=InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1 INCHIAUX=PNKLMTPXERFKEN-MLXHEQMXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936368 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936368 SCANS=2587 57.069698 4545.850098 67.054001 3868.76001 77.0383 6426.830078 79.053902 7644.569824 91.053902 25436.029297 93.069603 4416.529785 95.048798 18653.75 103.054199 3157.199951 105.069603 59441.800781 115.053902 12202.870117 117.069702 6503.240234 119.049004 2161.790039 119.085197 9903.44043 121.064499 9414.19043 128.061798 23621.490234 129.069595 16543.320312 130.077301 3111.280029 131.085205 15903.349609 141.069702 24758.839844 142.077606 24468.449219 143.085495 19098.070312 145.064896 4084.73999 145.100998 21841.820312 147.663406 6729.189941 147.669205 16877.109375 147.677505 22110.650391 147.695908 17214.240234 147.702698 20045.160156 147.710098 12222.290039 153.069702 9122.549805 154.077301 12370.709961 155.085098 5207.740234 156.092896 4139.080078 157.100998 21166.869141 158.072205 2812.939941 159.080093 8016.700195 159.116501 6890.390137 161.095901 3766.590088 169.101105 25055.570312 171.0802 2906.629883 171.116302 2651.929932 173.095993 12838.240234 175.111694 2551.889893 182.072296 4260.990234 185.096207 11606.910156 187.111496 7328.52002 189.090698 2507.25 197.0961 9268.870117 203.1064 7749.080078 215.106705 4354.859863 END IONS BEGIN IONS TITLE=CCMSLIB00013936369 PEPMASS=259.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1 INCHI=InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 INCHIAUX=CEBXXEKPIIDJHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936369 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936369 SCANS=2588 52.917801 13610.870117 52.9189 8099.089844 52.919899 2142.959961 154.677399 416.320007 197.097397 437.670013 259.059998 1024278.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013936370 PEPMASS=259.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1 INCHI=InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 INCHIAUX=CEBXXEKPIIDJHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936370 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936370 SCANS=2589 52.918201 3949.129883 52.919701 1189.449951 68.996696 3599.47998 139.055695 445.959991 159.080399 928.0 161.059494 3098.26001 163.074799 2182.889893 185.059402 14205.459961 187.075104 14444.80957 189.054306 6814.740234 191.070099 21920.150391 200.046799 1584.530029 203.070007 2189.76001 213.054306 26673.720703 213.4039 478.549988 217.049393 13756.910156 231.064697 2513.129883 241.0495 30652.929688 244.036606 7556.52002 259.028503 403.220001 259.059998 772239.0 END IONS BEGIN IONS TITLE=CCMSLIB00013936371 PEPMASS=259.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1 INCHI=InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 INCHIAUX=CEBXXEKPIIDJHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936371 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936371 SCANS=2590 43.017799 868.77002 52.917999 12688.400391 52.9193 9630.679688 55.0177 842.130005 68.993103 888.549988 68.996902 64538.140625 83.012604 2520.340088 91.0541 7391.27002 92.996902 13353.929688 93.069603 534.679993 105.069901 3338.72998 107.048897 540.669983 115.0541 11493.469727 117.069603 4822.910156 121.064796 3559.530029 128.061905 10574.700195 129.069702 24263.380859 131.049301 630.929993 131.085297 9225.55957 133.064606 6426.240234 135.080399 5711.379883 139.054092 18680.779297 141.069794 16248.019531 143.048904 4365.049805 144.056793 11716.099609 145.064606 17740.369141 147.044006 10213.75 147.080307 2450.879883 149.059692 3774.97998 151.038605 472.529999 157.064697 46726.371094 159.080399 15577.009766 160.051804 1468.01001 161.059601 60343.371094 163.075302 22095.929688 167.048996 15380.679688 169.064499 10656.480469 171.0439 12760.410156 173.059402 4525.049805 175.039001 441.459991 175.075302 10644.269531 185.059601 212774.625 187.075302 33043.160156 189.054596 41717.589844 191.070206 58406.148438 195.044006 6496.629883 197.059601 4399.180176 199.038895 7586.040039 200.046799 16534.339844 203.033905 1078.880005 203.070297 14541.459961 213.054596 171912.203125 213.075607 533.0 216.041794 4325.160156 217.049606 41285.691406 231.065002 6209.680176 235.060104 484.709991 241.049606 72334.101562 244.036606 56224.839844 259.060089 224067.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013936372 PEPMASS=259.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1 INCHI=InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 INCHIAUX=CEBXXEKPIIDJHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936372 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936372 SCANS=2591 52.918201 20475.580078 68.996902 133875.703125 91.054001 35069.929688 92.996902 54730.28125 105.069702 27850.25 115.0541 80966.09375 116.061897 12353.099609 117.069801 17135.560547 127.0541 15613.160156 128.061905 137995.796875 129.069702 101607.71875 131.048996 16232.669922 133.064697 22737.0 139.054092 66919.96875 141.069794 23251.880859 143.049103 15910.230469 144.0569 32510.640625 145.064697 50938.601562 147.044006 23583.019531 157.064697 124836.460938 160.051804 20237.400391 161.059601 82669.820312 163.075394 12602.650391 167.049103 32004.199219 169.064697 15286.389648 171.0439 20589.539062 185.059601 306168.65625 189.054596 20949.880859 191.070206 14516.790039 200.046906 15631.240234 213.054596 84601.5625 216.041794 23829.390625 217.0495 11823.889648 241.049698 12436.610352 244.036804 40386.859375 259.059998 13249.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013936373 PEPMASS=259.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1 INCHI=InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 INCHIAUX=CEBXXEKPIIDJHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936373 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936373 SCANS=2592 52.9175 12586.879883 52.919399 12864.339844 65.0019 12690.330078 68.996803 158759.421875 79.053902 18306.650391 91.054001 65908.390625 92.996803 74235.59375 95.048798 17218.589844 103.054001 30528.439453 105.069603 37306.210938 115.054001 169720.359375 116.061798 22889.599609 117.069603 15343.69043 118.0411 15686.05957 119.048897 12102.900391 127.054001 54177.078125 128.061798 382161.21875 129.069702 101393.046875 131.048904 53116.710938 132.056702 16830.550781 133.064606 18043.800781 139.054001 111202.976562 143.048904 15197.730469 144.056793 29236.970703 145.064606 78712.132812 146.035995 13853.269531 147.0439 33518.25 155.060394 20754.900391 157.064697 85423.539062 160.051697 34167.679688 161.059601 35914.160156 167.048904 17317.220703 171.0439 15050.490234 184.051804 12442.980469 185.059601 123924.398438 213.054596 12285.549805 216.041595 14326.80957 END IONS BEGIN IONS TITLE=CCMSLIB00013936374 PEPMASS=259.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1 INCHI=InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 INCHIAUX=CEBXXEKPIIDJHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936374 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936374 SCANS=2593 52.918301 11866.450195 65.001999 31627.859375 65.038399 15685.040039 68.996902 154551.375 77.0383 26980.630859 79.054001 25662.0 89.038399 29070.279297 91.054001 82683.421875 92.996902 68063.679688 95.048897 53984.660156 102.046303 14113.480469 103.054001 63340.21875 105.069702 23473.669922 115.0541 214093.09375 116.061897 21031.550781 118.0411 30363.650391 119.049004 17786.320312 127.0541 81323.242188 128.061905 500792.8125 129.069794 43909.488281 131.048996 80892.96875 132.056793 18078.169922 139.054092 124048.976562 142.041306 13288.780273 144.0569 13951.610352 145.064697 75197.898438 147.044006 31185.109375 155.060501 20646.810547 157.064697 25806.980469 160.051895 17958.929688 185.059692 23921.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013936375 PEPMASS=259.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Alternariol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1 INCHI=InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 INCHIAUX=CEBXXEKPIIDJHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936375 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936375 SCANS=2594 68.996803 120760.632812 77.0383 47501.621094 89.0383 44391.199219 91.053902 50263.339844 92.996803 41808.570312 95.048798 53046.46875 102.046097 37705.058594 103.053902 35111.898438 115.054001 127829.976562 127.054001 51515.421875 128.061798 263128.1875 129.069702 48109.210938 131.048904 37188.550781 139.054001 86067.382812 145.064606 58141.339844 157.064606 60521.921875 161.059601 45825.921875 185.059601 176231.984375 213.054596 100211.320312 241.049698 35442.578125 244.036804 44521.769531 259.060211 82982.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013936376 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol monomethyl ether; Djalonensone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(O)=C1)C(=O)OC1=C2C(C)=CC(O)=C1 INCHI=InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 INCHIAUX=LCSDQFNUYFTXMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936376 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936376 SCANS=2595 40.5802 241.169998 40.9538 228.339996 42.7211 270.019989 43.880699 222.929993 44.480701 265.899994 46.7407 236.509995 47.2752 159.509995 48.2943 160.830002 49.081402 300.519989 52.917801 17301.660156 52.919399 12065.169922 56.233601 163.300003 59.2659 168.419998 64.565102 166.149994 65.547302 333.75 65.728996 223.610001 65.953903 295.829987 66.204697 254.419998 77.999802 164.300003 78.634903 389.350006 79.455101 287.100006 104.953903 180.119995 107.861298 338.690002 107.9823 173.720001 113.543098 161.139999 114.948402 279.529999 115.743103 326.970001 118.055901 264.269989 118.072502 278.5 121.3461 276.529999 135.684799 256.480011 139.053894 339.290009 139.2034 169.869995 148.693893 165.699997 154.676605 649.059998 174.772797 159.419998 194.609497 282.73999 197.233704 291.929993 199.655807 238.779999 213.503098 173.080002 243.223801 167.059998 254.210602 197.270004 255.062195 337.130005 258.0513 1282.469971 271.960388 177.389999 272.071503 245.369995 272.258911 670.01001 273.075714 1573391.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936377 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol monomethyl ether; Djalonensone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(O)=C1)C(=O)OC1=C2C(C)=CC(O)=C1 INCHI=InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 INCHIAUX=LCSDQFNUYFTXMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936377 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936377 SCANS=2596 52.917198 2579.370117 52.9193 3432.860107 68.996902 410.170013 83.012497 192.25 104.070396 438.619995 115.053703 193.75 128.061905 291.959991 129.069504 476.149994 139.111603 279.380005 141.069702 643.650024 145.064606 240.860001 153.069504 1170.030029 154.663605 461.130005 155.085602 982.890015 157.064407 513.72998 158.072601 838.25 161.059601 530.210022 165.069595 1342.339966 168.0569 2889.73999 169.064407 3169.0 171.080002 3302.23999 173.059494 202.949997 174.067505 199.710007 175.075104 5778.450195 181.065094 1048.540039 183.080597 1213.670044 184.051804 1458.300049 185.059402 4511.97998 186.067307 4563.160156 187.075394 374.809998 189.091293 639.77002 190.0616 369.549988 197.059402 11133.5 198.067398 1655.589966 199.039001 2962.320068 199.075104 14236.820312 201.091003 1510.97998 203.070099 5386.660156 205.085907 2562.530029 212.046494 1266.680054 213.054306 6386.660156 214.062302 15608.660156 217.0495 301.5 217.085999 2815.860107 225.054398 2691.919922 226.063293 217.149994 227.070206 19615.169922 229.048996 572.609985 229.085907 2331.159912 230.057297 9023.530273 231.065094 7713.120117 240.041595 2463.02002 241.023407 286.380005 241.049393 19802.740234 243.064697 838.669983 245.080795 4791.330078 255.065002 16523.769531 258.052185 23741.699219 259.061401 237.25 271.961395 404.769989 273.075714 924809.6875 273.108612 361.540009 274.196503 498.779999 END IONS BEGIN IONS TITLE=CCMSLIB00013936378 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol monomethyl ether; Djalonensone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(O)=C1)C(=O)OC1=C2C(C)=CC(O)=C1 INCHI=InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 INCHIAUX=LCSDQFNUYFTXMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936378 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936378 SCANS=2597 52.9179 15506.070312 52.919498 10166.330078 68.997002 8060.180176 115.054199 12217.490234 128.061996 15502.0 129.069794 15599.589844 139.054199 11974.509766 141.069794 19993.070312 145.064804 8046.799805 153.069794 19439.009766 155.085403 8401.200195 157.064697 18454.529297 158.072601 16332.730469 161.059692 15025.669922 165.069901 14669.419922 168.057007 33399.589844 169.064697 47505.78125 171.044098 12910.870117 171.080399 37964.550781 174.067505 9183.129883 175.075302 60208.808594 181.064697 15768.700195 184.051895 41993.339844 185.059692 51007.5 186.067505 29638.580078 187.038895 8247.339844 197.059692 46877.0 198.067505 10552.919922 199.0392 23716.150391 199.075302 120720.703125 202.062393 9548.339844 203.070297 25426.949219 212.046799 37593.691406 213.054596 44774.308594 214.0625 41544.878906 217.085907 10868.830078 225.054596 14763.110352 227.070297 91251.203125 229.049606 19328.5 230.057404 85731.953125 231.065201 16939.890625 240.041702 27824.689453 241.049606 43983.539062 255.065201 36025.53125 258.052399 80842.132812 273.075806 247097.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013936379 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol monomethyl ether; Djalonensone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(O)=C1)C(=O)OC1=C2C(C)=CC(O)=C1 INCHI=InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 INCHIAUX=LCSDQFNUYFTXMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936379 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936379 SCANS=2598 52.917801 15182.259766 52.919399 9975.740234 68.997002 21230.849609 91.0541 10128.799805 115.0541 77455.679688 117.069801 11594.370117 127.054199 10325.320312 128.061996 120357.15625 129.069794 49704.050781 131.049103 16808.259766 132.0569 13063.709961 139.054199 41160.71875 140.061996 12012.839844 141.069794 65724.71875 143.049103 14329.450195 143.085495 8759.969727 144.0569 15751.200195 145.064697 32069.689453 147.080399 9834.290039 152.061996 25028.699219 153.069794 30596.189453 155.048904 11191.129883 156.0569 52106.949219 157.064697 58036.761719 158.072601 26415.980469 160.051804 28517.919922 161.059601 33599.300781 165.069794 16671.160156 167.049103 12011.030273 168.0569 56210.128906 169.064697 101841.1875 171.044006 22179.839844 171.080399 44953.191406 173.059601 9697.759766 174.067505 26856.990234 175.075302 60055.179688 181.064697 22779.289062 183.044098 8059.810059 184.051804 173536.0625 185.059601 78001.640625 186.067505 18584.630859 187.038895 53979.089844 188.046707 12720.30957 197.059692 38911.078125 198.067398 11248.219727 199.039093 17080.689453 199.075302 97569.382812 200.046707 12120.540039 201.054596 29879.609375 202.062302 16060.959961 203.070297 8977.070312 212.046799 79127.859375 213.054596 32673.779297 214.062393 14971.900391 215.033905 13547.44043 227.070297 33093.730469 228.041794 12861.509766 229.0495 45933.871094 230.057404 79763.648438 240.041702 18163.230469 241.0495 12059.349609 258.052307 24887.439453 273.075806 13751.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013936380 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol monomethyl ether; Djalonensone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(O)=C1)C(=O)OC1=C2C(C)=CC(O)=C1 INCHI=InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 INCHIAUX=LCSDQFNUYFTXMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936380 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936380 SCANS=2599 52.917702 13206.629883 52.9193 12952.759766 68.997002 34532.96875 91.0541 26992.720703 102.046303 13845.179688 103.0541 17857.429688 115.0541 210008.234375 116.061996 20855.289062 117.069801 20114.630859 127.054199 33078.148438 128.061996 355483.96875 129.069794 63642.621094 131.049103 81031.773438 132.057007 36480.039062 139.054199 79228.359375 140.061996 23863.169922 141.069794 70102.40625 143.049194 16539.179688 144.057007 29878.380859 145.064804 71572.0 152.062103 48853.648438 153.069901 22012.900391 155.049103 54916.648438 156.057007 117508.671875 157.064804 69602.25 158.072693 11753.820312 159.044098 19486.810547 160.052002 32317.929688 161.059692 32477.460938 165.070007 11091.389648 168.057007 44917.679688 169.064804 81401.257812 171.044098 21173.919922 171.080505 15214.339844 173.059692 28797.730469 174.067596 20160.490234 175.0755 17929.0 181.064804 14596.429688 183.044205 26037.769531 184.052002 172037.3125 185.059799 47597.320312 187.039093 74075.703125 197.059906 17701.359375 199.0755 22440.589844 200.046906 14253.040039 201.054703 42444.988281 212.046997 34002.730469 213.054794 14927.629883 215.034103 15508.509766 229.049698 22645.160156 230.057602 18234.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936381 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alternariol monomethyl ether; Djalonensone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(O)=C1)C(=O)OC1=C2C(C)=CC(O)=C1 INCHI=InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 INCHIAUX=LCSDQFNUYFTXMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936381 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936381 SCANS=2600 52.919102 16839.380859 68.996803 45611.988281 77.0383 15201.629883 78.046097 23149.619141 89.0383 13634.030273 91.053902 49808.441406 95.048798 28042.470703 102.046097 60768.410156 103.053902 53386.878906 104.061798 14278.139648 114.046204 13165.259766 115.054001 335579.625 116.061798 26144.25 117.069603 29376.279297 118.0411 14986.80957 119.048897 13478.759766 126.046204 12736.290039 127.054001 74526.960938 128.061905 493713.625 129.069702 50381.679688 131.048904 157600.4375 132.056793 36444.398438 138.046204 17890.429688 139.054092 120119.929688 140.061905 21357.900391 141.069702 46727.609375 142.041199 10794.799805 143.048996 14343.5 144.0569 24180.880859 145.064697 112895.4375 152.061905 53680.679688 153.069702 13475.75 155.048996 109275.453125 155.060806 13326.589844 156.0569 85675.40625 157.064697 44871.019531 159.044006 22335.800781 160.051804 13887.519531 161.059601 18858.320312 168.0569 25153.679688 169.064697 39068.488281 171.044006 16871.800781 173.059601 32168.380859 183.044098 24531.529297 184.051895 64218.578125 185.059692 18445.759766 187.039001 38209.058594 201.054703 21679.900391 END IONS BEGIN IONS TITLE=CCMSLIB00013936382 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Alternariol monomethyl ether; Djalonensone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(O)=C1)C(=O)OC1=C2C(C)=CC(O)=C1 INCHI=InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 INCHIAUX=LCSDQFNUYFTXMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936382 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936382 SCANS=2601 65.038498 16935.330078 68.997002 32549.199219 77.038498 49258.789062 78.046303 28586.179688 89.038498 34527.53125 91.0541 45315.480469 95.049103 52832.78125 102.046303 72249.96875 103.054199 44031.328125 115.054199 216353.546875 117.069801 15186.429688 126.046402 27824.919922 127.054199 70406.6875 128.061996 247506.578125 129.069901 33449.929688 131.049103 67557.242188 132.057007 19195.859375 139.054199 89762.171875 141.069901 41993.570312 144.057007 17297.119141 145.064804 78610.976562 147.668594 17663.980469 147.677704 19910.740234 147.698196 22855.960938 147.707596 14271.580078 152.061996 37835.621094 153.069901 18769.050781 155.048996 55256.050781 155.061005 13427.589844 156.057007 58721.449219 157.064804 41404.75 160.052002 16886.880859 161.059692 22664.0 168.057007 38134.5 169.064804 64398.160156 171.044098 18907.560547 171.080505 22953.990234 173.059692 19804.980469 174.067596 13426.719727 175.075394 34600.878906 181.064804 15386.150391 183.044098 15406.830078 184.051895 107080.53125 185.059692 49807.738281 186.067596 14909.269531 187.039001 43815.589844 197.059799 32000.789062 199.039307 14358.759766 199.075394 69399.039062 201.054703 26940.820312 212.046906 42125.261719 213.054703 32024.589844 214.062607 20141.990234 227.070404 51072.699219 229.049698 29734.279297 230.057495 68385.75 240.041901 21569.609375 241.049698 23874.029297 255.065399 18298.099609 258.05249 53961.628906 273.075897 110204.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013936383 PEPMASS=801.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beauvericin_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 INCHIAUX=GYSCAQFHASJXRS-FFCOJMSVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936383 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936383 SCANS=2602 40.1091 4103.609863 40.416401 2704.340088 42.533901 4093.899902 44.712601 1383.300049 47.216499 3178.939941 48.2183 2671.879883 49.329399 3459.330078 49.455101 2852.48999 52.036201 3024.389893 52.914799 7888.899902 52.916801 10811.839844 52.918098 21381.660156 52.9193 34705.328125 54.064201 2661.790039 57.624699 3897.889893 58.5107 3250.320068 61.7635 2807.389893 67.620903 4667.089844 69.501999 1961.660034 73.413902 1601.550049 73.695702 1481.189941 74.539703 1463.349976 74.948303 3428.01001 76.144699 3316.179932 83.029602 3227.139893 83.675201 1538.199951 88.112099 2993.419922 90.982399 3152.97998 95.802597 3269.590088 107.151497 1361.599976 111.835999 4496.359863 124.398903 3279.709961 134.096298 16909.359375 134.367798 3951.320068 138.970596 4096.890137 140.243301 3286.590088 154.660507 1281.219971 154.678497 2627.570068 165.895798 3395.439941 178.452499 3226.300049 180.308807 3722.129883 180.843506 3414.330078 202.274796 3001.100098 234.149002 2740.389893 244.133698 573140.3125 244.160004 2785.189941 245.221893 3693.389893 255.775696 3259.909912 262.144287 252720.125 274.019287 3420.439941 284.480103 1571.27002 298.390411 1792.77002 356.451294 3943.959961 357.480103 2790.810059 362.009888 1344.369995 387.783386 3189.0 455.312286 3723.709961 559.476013 3545.590088 720.423828 3626.800049 736.445679 3365.26001 END IONS BEGIN IONS TITLE=CCMSLIB00013936384 PEPMASS=801.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beauvericin_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 INCHIAUX=GYSCAQFHASJXRS-FFCOJMSVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936384 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936384 SCANS=2603 52.916698 8338.200195 52.917801 13175.55957 52.9193 9551.25 52.9203 4750.350098 52.921299 1024.369995 55.7486 944.849976 57.462101 968.859985 74.059799 14693.459961 91.055 4155.0 114.091202 5053.870117 132.080704 1196.76001 134.096298 734207.3125 143.085403 10971.919922 154.660706 4231.930176 154.678696 3545.969971 162.090698 1017.039978 180.101898 17359.980469 194.875 916.77002 197.671799 1015.559998 216.138199 32323.919922 229.110992 1825.51001 234.121704 1237.160034 234.148804 74971.570312 244.133194 825138.0 262.14389 373036.0625 280.15451 9926.589844 310.989685 1082.050049 318.718201 1069.579956 329.865814 1096.449951 362.195709 13628.929688 395.231812 1201.410034 664.831482 1178.22998 709.527771 977.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013936385 PEPMASS=801.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beauvericin_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 INCHIAUX=GYSCAQFHASJXRS-FFCOJMSVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936385 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936385 SCANS=2604 52.9147 1745.839966 52.916801 5935.810059 52.9179 13329.69043 52.919201 21777.169922 52.9203 3206.76001 55.054001 1853.300049 73.064499 5698.009766 74.059799 24118.769531 83.048798 11431.94043 91.0541 27683.800781 105.033302 2676.199951 105.069702 4181.950195 114.091103 10445.780273 117.069702 5606.720215 119.072701 15247.980469 124.0755 2828.209961 132.080597 31041.710938 134.096207 2204278.5 134.481506 3137.040039 135.099396 1629.27002 143.085403 28615.869141 154.660995 7187.319824 154.678497 3973.27002 158.096298 8780.69043 159.116592 3363.780029 160.075607 6688.060059 162.0914 2560.879883 174.091293 2135.040039 180.1017 36591.539062 200.143005 8815.870117 216.138107 25940.949219 229.109604 10090.080078 234.148804 46152.609375 244.133194 343028.625 262.143799 82293.59375 280.153809 1650.900024 362.197296 4882.220215 END IONS BEGIN IONS TITLE=CCMSLIB00013936386 PEPMASS=801.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beauvericin_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 INCHIAUX=GYSCAQFHASJXRS-FFCOJMSVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936386 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936386 SCANS=2605 42.033798 2286.290039 52.915199 2259.080078 52.9175 13235.370117 52.9189 13847.679688 52.9203 8026.700195 55.054001 15037.419922 57.069901 3201.080078 73.064598 12242.19043 74.059799 7911.680176 83.048897 15224.019531 91.0541 89028.9375 93.069801 5578.689941 105.033302 7126.029785 105.069801 22763.810547 114.091301 3838.959961 117.069801 13110.5 118.065102 6904.990234 119.0728 74614.609375 132.080704 63715.75 133.712997 3893.409912 134.096405 2619516.5 134.481201 4609.069824 143.085495 22636.330078 147.665405 3054.26001 147.673798 3879.949951 147.679596 2166.199951 147.696793 3642.75 147.703903 3453.370117 154.679001 2865.27002 158.096497 19018.419922 160.075806 13211.900391 174.091202 3810.550049 180.102097 10401.980469 200.143204 9295.700195 201.114899 7713.669922 216.138504 4569.149902 229.110001 18046.769531 234.149399 8834.040039 244.133606 77221.460938 262.14389 3986.139893 END IONS BEGIN IONS TITLE=CCMSLIB00013936387 PEPMASS=801.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beauvericin_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 INCHIAUX=GYSCAQFHASJXRS-FFCOJMSVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936387 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936387 SCANS=2606 42.033699 13092.860352 52.917702 6653.939941 52.918499 10652.990234 52.919498 3749.929932 52.9203 3328.129883 55.054001 33532.351562 56.0495 4272.47998 73.064499 18830.089844 79.054001 3068.629883 82.064796 3827.110107 83.049004 18111.339844 91.054001 217084.421875 93.069702 20633.720703 103.054001 13143.769531 105.033302 13827.349609 105.069702 72022.976562 115.053902 5746.490234 117.057297 5559.069824 117.069801 26456.400391 118.065002 31846.830078 119.0728 261326.6875 124.0755 5985.180176 132.080704 78083.8125 133.714005 5032.549805 134.096405 2887784.25 134.481094 4438.339844 138.054901 6905.069824 143.073395 5179.490234 143.085403 18583.779297 147.669296 8474.19043 147.679398 11286.639648 147.701096 9491.870117 147.7108 4955.950195 154.6604 3460.070068 154.678406 4059.530029 158.096405 17827.929688 160.075699 19296.609375 174.090897 2992.73999 201.114899 10103.650391 229.109604 5901.680176 244.133804 10724.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013936388 PEPMASS=801.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beauvericin_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 INCHIAUX=GYSCAQFHASJXRS-FFCOJMSVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936388 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936388 SCANS=2607 42.0336 47654.378906 52.917099 9948.429688 52.918301 18303.470703 52.920101 9081.009766 55.053902 66174.382812 65.0383 9721.679688 73.064499 33592.96875 77.0383 13411.620117 79.053902 11241.650391 82.064903 12144.110352 83.048798 19707.759766 91.053902 501205.65625 93.069603 72182.046875 95.048698 18028.189453 103.054001 41953.121094 105.033203 23505.650391 105.069504 235161.203125 115.053902 20366.710938 117.0569 20391.609375 117.069603 52616.570312 118.064796 130845.132812 119.072601 952424.0 128.061798 10756.549805 132.080505 94811.9375 133.088394 12490.700195 134.0961 3757510.75 143.072693 8773.389648 143.085403 21235.599609 154.677307 13262.120117 158.0961 16627.679688 160.075394 17893.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013936389 PEPMASS=801.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Beauvericin_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 INCHIAUX=GYSCAQFHASJXRS-FFCOJMSVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936389 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936389 SCANS=2608 91.0541 281385.1875 105.069603 85067.71875 118.064903 90739.398438 119.072701 371779.5 132.080597 184922.359375 134.096207 9639542.0 143.085297 112170.148438 180.101807 155768.40625 216.138199 232621.859375 229.109802 106127.320312 234.148895 567600.375 244.133301 6878017.5 262.14389 3892681.5 280.154694 131270.53125 362.196686 650655.4375 395.233307 97016.859375 441.2388 117560.421875 495.286102 78025.257812 523.280823 377087.84375 541.291321 129045.601562 623.333008 304865.8125 656.369873 98326.773438 784.415894 530475.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936390 PEPMASS=685.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A1_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1 INCHIAUX=OWUREPXBPJFMOK-CIRFPNLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936390 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936390 SCANS=2609 42.999699 1684.359985 44.0494 1546.050049 44.978901 656.049988 45.015301 1422.930054 46.994598 785.98999 52.916698 2052.459961 52.917801 17723.259766 52.918999 12773.990234 52.920101 5193.779785 55.0541 1979.119995 57.069698 819.159973 61.010201 2685.649902 62.989498 1088.880005 69.069702 3940.139893 70.065201 739.330017 73.0466 87880.59375 73.051399 711.289978 73.064697 3305.100098 74.046097 6417.47998 74.050102 3935.060059 75.025902 1744.22998 75.043503 763.679993 83.049004 1640.170044 84.080704 1890.800049 86.096199 123944.90625 91.057098 27810.070312 92.056503 1382.599976 98.096199 5180.589844 100.1119 303725.8125 101.0597 1664.969971 101.115097 1300.280029 126.091202 2451.639893 145.122498 1687.969971 146.117599 1297.660034 149.0448 27770.25 150.045395 5597.810059 154.661499 3182.409912 154.678299 2640.699951 166.086395 4814.379883 167.055603 6412.970215 168.056198 1358.199951 168.138397 3194.169922 181.109894 1244.880005 182.1539 5383.060059 186.148895 24017.970703 196.133301 77056.796875 200.164597 49816.839844 209.011307 972.390015 210.148895 153232.0 214.143799 49800.921875 221.084702 6035.140137 222.085602 2561.560059 223.063202 1277.130005 225.043198 10617.620117 226.043701 3545.139893 227.022797 1856.560059 228.022598 651.719971 228.1595 69298.492188 239.095505 2978.26001 240.096207 1217.410034 268.978699 957.640015 281.051605 1885.859985 285.010101 4220.290039 286.010803 1751.540039 299.062286 2010.310059 300.062103 851.440002 314.196686 9143.44043 324.987793 568.609985 328.212402 10114.139648 341.018188 661.640015 359.029602 863.679993 360.029785 716.789978 END IONS BEGIN IONS TITLE=CCMSLIB00013936391 PEPMASS=685.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A1_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1 INCHIAUX=OWUREPXBPJFMOK-CIRFPNLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936391 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936391 SCANS=2610 41.038502 1402.439941 42.033699 2363.98999 42.999599 3497.050049 44.049301 5734.660156 44.978901 1534.469971 45.015301 2422.600098 46.994499 1697.280029 52.9174 14423.94043 52.918701 14471.929688 52.9198 8847.55957 55.054001 6909.419922 56.049301 721.549988 57.069698 756.119995 58.064999 3034.02002 61.010101 5507.129883 62.989399 2041.339966 69.069603 10331.129883 70.065002 2818.389893 71.0728 3132.929932 72.080498 930.469971 73.046402 103564.226562 73.051201 865.52002 73.053299 583.320007 73.064598 6992.310059 74.045998 7973.160156 74.050003 4321.060059 75.025803 2654.879883 75.043297 1023.700012 77.004997 456.190002 79.020599 968.200012 83.048798 2489.399902 84.080597 5616.330078 86.096199 226163.609375 91.056999 33333.871094 92.056396 1987.47998 98.096199 11446.669922 100.1119 502167.875 101.059502 1035.030029 101.115196 1938.540039 105.072899 510.660004 108.080597 1120.51001 110.096298 547.039978 112.075401 769.340027 122.096397 1016.719971 123.116798 691.159973 126.0914 2084.560059 138.092102 466.970001 146.117493 485.820007 147.694702 406.679993 149.044601 26432.029297 150.045105 5243.830078 151.041504 491.23999 154.086502 689.119995 154.661407 2309.709961 154.678406 2335.830078 166.070908 418.119995 166.086304 18104.179688 167.055206 6084.299805 168.055695 1371.939941 168.138107 1557.939941 180.102097 524.710022 181.109802 2111.679932 182.154495 1918.51001 186.149002 17864.689453 195.125397 919.039978 196.133301 22785.679688 200.164597 27332.619141 207.032196 518.539978 209.011307 1784.939941 210.149002 41380.878906 214.143799 14006.669922 221.084503 1102.0 222.085098 447.920013 225.042892 11741.759766 226.043396 3809.820068 227.022003 2536.600098 228.022598 763.97998 228.159607 14735.639648 239.095306 538.549988 265.020386 414.690002 266.999207 840.549988 267.999603 511.76001 268.978699 1565.199951 269.97879 857.52002 281.051086 809.469971 283.031006 1073.920044 285.009888 2058.889893 286.010101 1010.619995 299.062195 833.830017 END IONS BEGIN IONS TITLE=CCMSLIB00013936392 PEPMASS=685.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A1_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1 INCHIAUX=OWUREPXBPJFMOK-CIRFPNLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936392 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936392 SCANS=2611 41.038502 3670.439941 42.033699 5115.080078 42.999699 4564.419922 43.644798 231.910004 43.999298 231.419998 44.049301 10841.660156 44.0513 240.309998 44.978901 2118.330078 45.015301 3215.580078 46.994598 2221.709961 52.917301 12789.110352 52.918598 13938.740234 52.919701 10761.719727 52.9231 269.0 55.054001 13701.030273 56.0494 2003.599976 57.069698 590.200012 58.023201 632.960022 58.064999 6519.939941 58.32 205.850006 61.010201 7800.689941 62.009701 664.47998 62.989399 3139.810059 63.026001 266.410004 65.542702 262.309998 67.0541 378.119995 68.164902 190.330002 69.033401 2289.830078 69.069702 18373.849609 69.074097 212.850006 70.065002 5082.160156 70.068703 263.890015 71.0728 8054.120117 72.080597 2348.179932 73.0466 94817.820312 73.053703 410.700012 73.064598 8954.830078 74.046097 7008.350098 74.050102 4053.919922 75.025803 2513.709961 75.043404 947.409973 77.005096 689.97998 79.020699 1599.910034 79.137703 218.080002 79.821899 463.910004 80.999901 380.01001 82.065002 235.199997 83.049004 2671.26001 83.085999 276.700012 84.080704 6158.810059 86.096199 237672.234375 86.669197 240.169998 91.057098 29713.759766 92.056702 1868.819946 93.036598 358.450012 93.054298 244.300003 98.096298 11102.379883 99.865601 198.020004 100.105103 252.089996 100.1119 468771.46875 101.0597 204.990005 101.115196 1592.069946 103.622398 242.059998 105.072998 385.440002 108.080704 1924.02002 109.101196 386.5 110.096199 199.350006 112.075401 196.820007 120.995499 281.329987 121.729202 239.990005 122.096397 1483.550049 123.104401 278.23999 123.116898 202.009995 126.0914 872.640015 138.091202 1844.910034 139.973007 205.759995 147.663895 216.889999 147.672607 548.51001 147.680206 226.949997 147.695297 402.679993 147.7043 549.200012 149.0448 17282.289062 150.045395 3809.080078 151.023895 531.969971 151.041504 358.339996 154.661102 2187.570068 154.678406 2034.969971 163.106796 198.839996 166.086395 26423.609375 167.055496 3835.590088 168.055893 883.849976 168.138107 356.799988 171.372604 233.869995 180.102203 1464.98999 181.109497 1311.459961 186.149002 3637.5 196.133408 4906.220215 200.164703 5075.959961 207.032898 498.459991 209.011902 3790.179932 210.012207 1199.27002 210.1492 7294.830078 214.145096 575.47998 225.043198 8986.269531 226.043793 2612.919922 227.022293 3437.919922 228.0233 777.47998 228.160507 552.580017 247.845398 237.589996 265.019806 252.419998 267.0 1852.02002 268.000305 704.369995 268.978912 2709.73999 269.979095 1077.709961 283.030792 585.23999 285.011292 446.459991 286.01001 276.350006 479.824005 289.410004 558.995972 267.049988 676.758789 228.800003 END IONS BEGIN IONS TITLE=CCMSLIB00013936393 PEPMASS=685.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A1_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1 INCHIAUX=OWUREPXBPJFMOK-CIRFPNLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936393 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936393 SCANS=2612 41.038399 5064.580078 41.610802 235.570007 42.033699 7049.990234 42.999699 6471.120117 43.292599 279.440002 43.999298 382.959991 44.049301 18599.730469 44.978901 3208.060059 45.015301 4531.629883 45.033199 174.899994 45.9785 285.859985 46.994598 3329.600098 47.994202 228.669998 52.915199 643.400024 52.9165 437.23999 52.9174 15429.459961 52.9189 16760.839844 52.920101 7763.620117 53.038399 468.609985 55.054001 19443.589844 55.0569 280.059998 55.6278 239.190002 55.8731 176.639999 56.049301 3333.98999 57.069698 1230.099976 58.023201 596.900024 58.064899 10855.320312 58.067799 244.520004 61.010201 11861.849609 62.009701 1031.430054 62.989399 4431.580078 63.025902 349.23999 63.989101 268.799988 67.0541 651.650024 68.522499 235.070007 69.033302 6257.470215 69.065903 734.640015 69.069702 26687.580078 69.957199 239.380005 70.064903 8175.5 71.072701 14326.55957 72.080597 4083.169922 73.046501 87010.132812 73.064598 9543.070312 74.045998 6566.089844 74.050102 3442.850098 75.025803 2921.949951 75.043297 767.51001 77.004997 1181.670044 79.020699 2276.719971 81.0 509.76001 81.632103 174.779999 82.064903 597.25 83.048897 2688.330078 84.080498 4199.310059 85.625099 189.130005 86.096199 196023.65625 91.0513 195.389999 91.057098 27491.75 92.056503 1488.140015 92.061897 196.119995 93.0364 523.25 93.054199 271.0 95.015701 269.26001 97.065102 456.119995 98.096298 5887.620117 100.1119 343702.3125 101.115303 1065.560059 105.072701 357.149994 108.080704 1849.349976 108.878304 205.389999 122.096397 1267.319946 126.091301 264.600006 138.091293 5393.25 145.6147 241.479996 147.675293 195.589996 147.697006 207.759995 149.044693 9191.339844 150.045395 1884.099976 151.024002 826.619995 154.661301 2406.300049 154.678299 3312.030029 166.086304 21585.300781 167.055405 1834.050049 167.240494 246.559998 168.055801 249.639999 176.304703 250.300003 180.102097 676.01001 196.133896 304.809998 200.162903 186.699997 207.032806 200.110001 209.011703 6658.149902 210.012207 1611.0 210.148605 206.649994 213.024704 248.119995 214.986404 193.089996 223.026794 262.940002 225.043106 4709.709961 226.043396 1170.420044 227.022202 4573.100098 228.022705 1157.27002 229.001602 439.970001 240.947998 304.529999 266.999695 1909.76001 268.0 714.400024 268.97879 2270.030029 269.93631 290.899994 269.978699 889.799988 298.126099 251.660004 315.079498 291.589996 316.449188 272.709991 567.69281 281.100006 599.343384 261.820007 667.593994 247.360001 END IONS BEGIN IONS TITLE=CCMSLIB00013936394 PEPMASS=685.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A1_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1 INCHIAUX=OWUREPXBPJFMOK-CIRFPNLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936394 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936394 SCANS=2613 40.4496 6623.899902 40.466599 456.880005 40.790901 403.5 40.8279 454.690002 40.921799 431.809998 41.555099 460.079987 41.917801 532.169983 42.125401 556.52002 42.526402 479.730011 43.162201 497.670013 43.478802 7852.359863 43.5415 491.869995 43.618599 3704.560059 43.781898 3728.719971 44.062302 577.869995 44.114899 17812.289062 44.128601 1352.310059 44.834499 525.23999 44.872299 11324.620117 44.900398 426.149994 45.228199 2246.52002 45.423698 499.769989 45.526299 14606.839844 45.955399 1203.650024 46.062401 2201.580078 46.469898 13558.549805 46.641499 492.25 47.058102 489.369995 47.353802 1207.469971 47.380798 470.220001 48.885502 2398.889893 49.115501 11713.549805 49.294102 535.090027 49.301899 3523.469971 49.378502 481.910004 49.862999 2142.909912 50.7244 2019.75 50.8283 545.299988 50.896702 433.200012 52.9137 14402.099609 52.916901 29232.480469 52.917599 18604.910156 52.918201 24243.679688 52.9198 19128.449219 52.9217 7188.709961 53.175499 6507.810059 53.662701 816.049988 54.552502 440.440002 55.835602 1505.829956 56.1157 4123.810059 56.4557 2088.040039 56.750198 3599.649902 56.932999 7253.709961 57.198502 4075.530029 57.837299 513.700012 58.190102 14537.219727 58.808102 563.630005 59.383701 1511.709961 59.5411 503.100006 59.577801 549.530029 60.105701 430.869995 60.130199 517.530029 61.123199 14420.230469 61.922798 13726.459961 62.592602 542.190002 63.6436 15710.080078 65.011398 490.670013 66.847 476.690002 67.088699 497.209991 67.330803 2682.159912 68.793404 895.719971 69.801201 426.869995 69.986099 538.02002 70.000298 13679.570312 70.363899 460.690002 71.428398 526.280029 72.9505 473.279999 74.808098 505.660004 76.687401 518.97998 76.859901 455.170013 77.520302 481.290009 77.680099 1438.670044 79.3992 507.98999 83.423302 490.029999 83.863297 463.299988 84.431099 15168.290039 85.202103 1322.290039 86.096703 497.410004 86.563301 485.679993 88.105202 11412.429688 88.593903 2678.379883 90.022301 16738.5 91.699402 12300.290039 92.544098 16344.679688 94.4039 14797.790039 94.880997 556.26001 95.461601 1661.290039 95.651604 823.700012 95.770897 2466.929932 97.369904 1578.98999 99.462196 549.419983 99.489403 906.25 107.270401 2050.129883 109.183197 3812.25 109.210503 17402.539062 110.699799 499.820007 114.333603 559.280029 115.441101 526.0 116.580597 1467.5 117.131104 14538.549805 118.125 482.980011 120.698997 1370.719971 121.052498 3839.639893 121.182899 1163.72998 122.999496 505.559998 129.004395 540.799988 129.791199 441.230011 130.502304 1052.339966 132.718597 1114.77002 134.759506 12652.280273 135.958801 585.150024 136.698502 13743.360352 137.013199 498.700012 138.343704 3641.320068 139.485504 2818.5 139.909897 9169.669922 140.406097 478.450012 144.074203 517.429993 145.494003 512.219971 151.2285 3682.76001 154.662704 47589.398438 154.678802 5014.740234 154.872406 1447.280029 160.451904 1198.969971 161.735703 1267.73999 161.8992 506.339996 162.342499 2257.570068 166.545303 3345.899902 169.5103 508.359985 171.851593 1077.680054 178.702896 967.76001 182.1577 15699.089844 185.093597 13350.25 188.543594 495.869995 196.133102 633498.5 200.164001 12943.30957 202.75 2847.830078 203.519104 862.299988 203.9254 1010.640015 207.794693 12938.870117 210.148697 2023346.5 210.1716 29596.169922 211.1521 1235.290039 212.222107 1191.02002 212.754303 14459.269531 212.954803 2439.959961 213.718307 8063.040039 214.1436 208255.125 228.159195 452414.875 234.573395 2484.850098 242.990204 496.059998 249.762299 470.609985 254.176895 533.880005 254.701797 557.609985 255.684006 548.119995 261.3172 527.440002 262.330292 520.419983 270.349213 995.0 273.672913 542.059998 281.033386 466.589996 284.954315 1202.560059 303.844696 502.779999 304.935913 2593.280029 305.922302 7574.790039 307.657013 2142.830078 309.802002 18127.919922 309.911713 983.409973 314.966187 2322.199951 319.865997 11518.030273 324.899109 503.079987 357.748688 484.029999 358.718994 14003.769531 381.880005 12900.969727 397.27359 7671.120117 399.942291 510.130005 421.853485 1302.959961 438.412903 543.289978 438.46521 9117.990234 453.455811 977.690002 454.985901 503.720001 469.356201 4023.810059 483.832001 735.849976 499.929504 519.559998 513.185974 564.969971 522.803528 1006.25 533.357483 596.919983 549.830322 2859.5 558.773926 4783.569824 561.620178 8365.089844 571.149719 2218.350098 579.433411 497.019989 591.232727 1285.170044 592.937378 548.530029 595.50708 536.580017 599.167419 1895.859985 617.159424 600.73999 625.255981 8314.200195 638.754211 532.429993 656.56488 16443.859375 668.446228 52200.429688 682.115723 8730.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013936395 PEPMASS=685.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A1_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1 INCHIAUX=OWUREPXBPJFMOK-CIRFPNLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936395 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936395 SCANS=2614 40.245098 374.820007 40.808399 399.950012 41.429199 2757.899902 42.0089 434.029999 42.409698 479.779999 42.5121 1469.630005 42.821999 3045.050049 43.027901 463.230011 43.0942 416.869995 43.212002 506.049988 43.2206 740.330017 43.480801 3103.659912 44.814499 464.51001 45.083199 561.549988 45.3022 442.519989 45.7006 501.109985 45.749699 799.52002 45.917 432.320007 45.9828 462.600006 46.237099 389.51001 47.095901 529.950012 47.219299 478.910004 47.239601 601.890015 47.4524 2529.100098 48.216099 377.200012 48.5951 1616.26001 48.915401 549.590027 49.281101 1445.47998 49.639599 401.480011 50.445599 784.710022 50.7845 410.809998 50.883701 3699.590088 51.971298 370.570007 52.074501 2344.169922 52.2281 406.130005 52.435799 858.51001 52.6646 2996.060059 52.901402 2741.949951 52.9165 1173.469971 52.9174 17982.900391 52.9179 475.420013 52.919102 6727.359863 52.919899 4177.399902 52.9207 6631.149902 53.307301 448.980011 53.5289 511.170013 53.859901 369.359985 54.156799 478.179993 54.617599 3084.199951 55.019299 445.119995 55.3111 2826.419922 55.3512 345.279999 55.468201 433.929993 55.955502 415.700012 56.0723 424.130005 56.255402 387.690002 56.3311 439.26001 57.0056 470.209991 57.499901 465.769989 58.0005 420.220001 58.370701 383.299988 59.275101 399.820007 59.335602 486.0 60.578899 417.440002 60.922501 404.070007 61.8577 483.309998 61.986401 482.209991 62.135399 446.619995 62.265701 3489.73999 62.441601 443.709991 62.880501 457.209991 62.912399 408.640015 63.551102 391.73999 63.802799 386.929993 63.920399 2548.090088 65.506401 381.079987 66.766701 400.429993 69.030602 543.75 69.034302 1647.579956 69.069801 913.460022 69.259102 3204.409912 70.2873 495.109985 70.775703 392.549988 72.807503 391.5 73.065201 1103.540039 74.277802 695.409973 75.348503 566.289978 76.572899 449.720001 76.779602 475.019989 77.541 356.309998 78.280098 2905.459961 79.3592 384.390015 79.722504 417.769989 80.236298 536.950012 81.383102 398.609985 82.269402 430.109985 83.012299 401.029999 83.0495 401.5 83.2677 399.859985 84.040298 466.329987 85.453697 402.600006 86.096298 222625.71875 86.343201 474.140015 86.604301 397.440002 87.764603 458.309998 89.075897 423.109985 89.191902 1595.97998 89.248299 1590.439941 89.795303 449.529999 93.372704 418.26001 93.519699 422.5 95.778099 381.579987 96.712898 381.890015 97.796898 884.280029 98.096497 1143.459961 98.261299 419.570007 98.9394 395.230011 100.104797 8818.830078 100.112 578185.3125 100.119499 5839.720215 101.115303 2179.689941 101.220398 1607.060059 102.583603 412.519989 103.599297 568.140015 103.953903 366.589996 104.862503 383.829987 106.540703 500.160004 107.993202 2378.969971 108.295601 3210.26001 108.453697 438.26001 109.2248 411.829987 109.691902 414.279999 113.489899 1719.910034 113.7267 443.549988 115.332497 406.480011 117.428902 438.359985 118.0093 433.410004 119.084702 387.660004 119.129097 398.540009 121.1884 3007.110107 122.768204 418.670013 123.373497 2487.370117 126.091103 13826.620117 127.442802 492.839996 132.0186 2512.419922 132.658096 434.920013 135.919907 373.299988 137.259995 386.320007 139.0354 426.98999 139.2341 426.75 143.884903 824.609985 146.117401 2404.48999 146.473007 441.720001 146.523407 1766.73999 148.198593 578.690002 148.4935 451.079987 151.825897 435.899994 152.438599 428.019989 154.357407 527.72998 154.661804 8756.820312 154.676605 8728.19043 156.628006 392.859985 160.632904 3799.149902 161.275208 416.049988 164.536697 459.850006 166.086899 3358.52002 168.138397 22738.390625 169.373306 832.619995 171.971603 418.75 174.440796 396.440002 180.964996 494.429993 182.153793 50181.890625 186.148697 121158.601562 189.131805 561.700012 191.720901 2467.850098 192.800003 399.450012 193.570602 432.119995 195.453506 683.460022 196.112 1646.140015 196.133102 1908529.125 196.817993 1421.819946 197.274902 402.600006 198.285507 529.599976 200.164398 271124.03125 201.053696 431.660004 201.167404 1202.079956 202.006302 401.480011 205.694305 404.98999 206.383301 413.829987 208.872101 467.019989 208.948105 588.22998 209.395294 1259.699951 210.148697 4308486.0 210.171204 768.950012 210.906998 919.840027 210.952698 874.700012 211.152695 11708.219727 211.699402 468.690002 212.155304 4211.850098 214.121002 1004.210022 214.1436 806862.4375 225.372803 444.649994 227.188904 529.640015 227.520096 439.839996 228.159302 1521728.5 229.163605 3984.870117 230.165405 1283.469971 232.154297 1984.880005 246.171204 4943.089844 255.970901 2637.379883 262.489807 463.859985 279.94281 543.119995 282.206909 480.410004 297.464813 464.059998 298.651794 482.540009 303.830414 3615.350098 311.330597 497.5 313.250397 2694.800049 314.195496 62254.160156 322.428986 2559.429932 325.139893 3073.649902 327.411407 1842.75 327.634705 400.410004 327.716492 424.570007 328.2117 81885.921875 331.807007 451.140015 341.244812 1235.569946 341.875 393.600006 353.542114 458.940002 355.627411 3946.649902 366.953796 472.619995 372.490295 498.309998 377.3992 426.25 380.895294 455.799988 382.835785 433.209991 392.09671 408.570007 397.706909 472.440002 398.773987 460.579987 400.827087 518.73999 413.392914 529.390015 414.250488 857.599976 428.262909 1071.859985 440.954498 1692.51001 441.295197 16087.650391 447.243591 512.210022 455.312805 1152.359985 465.368011 584.109985 485.668091 425.929993 488.985413 458.170013 503.593811 425.279999 512.95813 443.600006 540.851318 560.599976 555.645203 466.690002 563.173889 549.27002 576.869019 414.23999 597.055786 493.089996 615.815979 547.880005 625.812317 463.540009 633.395081 397.470001 635.468079 447.929993 639.565674 476.269989 648.890686 416.950012 656.791077 442.579987 678.062622 3554.73999 END IONS BEGIN IONS TITLE=CCMSLIB00013936396 PEPMASS=685.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Enniatin A1_CE25,38,59 " [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1 INCHIAUX=OWUREPXBPJFMOK-CIRFPNLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936396 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936396 SCANS=2615 67.053802 4726.529785 67.564499 913.630005 68.339203 3146.879883 69.0336 29644.880859 69.066498 2719.689941 69.069603 136899.921875 69.3302 4511.75 70.065002 79977.3125 70.241699 518.950012 70.392998 494.640015 70.887604 3138.27002 71.069 793.219971 71.0728 81361.75 71.206703 469.660004 72.080597 16128.669922 72.932701 503.929993 73.064697 96129.007812 74.407303 4252.049805 76.399498 479.480011 78.437798 532.090027 78.946999 467.179993 79.973801 445.420013 81.069397 856.820007 83.048897 28020.150391 83.7453 523.650024 83.997002 732.23999 84.080597 70185.710938 85.297401 533.469971 85.8983 1321.76001 86.037399 506.070007 86.091003 958.590027 86.096199 3335831.25 86.244499 507.720001 86.294899 1087.839966 87.099503 751.25 88.901901 578.52002 89.672897 539.700012 89.810303 545.880005 92.683701 643.419983 94.455101 488.429993 95.144997 523.76001 95.812897 628.130005 97.064598 1350.27002 97.112297 1215.390015 98.096199 157444.34375 99.864403 8157.75 100.1119 7692042.0 100.361198 3150.340088 101.059502 17658.480469 101.1091 563.869995 101.115303 6553.790039 102.249603 485.609985 102.674103 3227.199951 103.9161 543.090027 108.080498 25649.529297 109.088997 1288.920044 109.101196 2647.280029 110.096199 1440.199951 111.116898 802.619995 112.0756 6050.779785 112.5783 2065.110107 114.091301 1981.819946 114.127899 547.52002 119.550903 596.919983 122.096298 24015.369141 123.104698 1220.130005 123.116898 6119.810059 123.307297 584.109985 124.112099 1366.810059 125.777397 494.790009 126.091103 55239.230469 126.562698 640.789978 126.951401 521.919983 128.106796 1831.530029 128.941299 4147.47998 130.721695 463.23999 132.101807 7479.72998 137.0961 1804.75 138.091293 31065.990234 139.0634 768.700012 140.870102 547.369995 144.102997 1033.140015 145.122192 37162.691406 146.117203 26574.460938 147.661194 732.929993 147.671402 1692.23999 147.693695 2329.0 147.703903 2025.709961 147.7146 986.080017 148.685303 962.77002 151.111298 1673.77002 152.143204 2636.850098 153.128204 578.349976 154.086395 9310.269531 154.661407 2199.409912 154.678406 9442.610352 158.966705 518.929993 160.016296 495.299988 160.042007 522.599976 161.281693 502.440002 164.143295 1750.52002 165.396606 651.400024 166.071106 8369.980469 166.086197 478648.34375 166.102097 4925.97998 166.1586 8919.019531 167.645096 3410.590088 168.102997 954.679993 168.138107 73949.273438 170.974304 605.090027 173.348495 523.659973 175.101501 718.25 176.684906 573.200012 178.362701 561.190002 180.102005 17797.310547 181.109695 53805.121094 181.126297 521.48999 182.1539 133211.0625 182.171997 704.960022 183.561905 492.75 186.148804 613490.4375 187.513397 574.440002 189.628006 586.549988 190.717896 569.02002 195.1259 27901.349609 195.453003 799.299988 196.112106 11386.389648 196.133194 3200727.0 196.816299 1440.119995 200.164505 1335763.0 200.183594 4763.669922 201.112305 7548.640137 201.168106 1261.040039 209.395004 4981.240234 210.148804 7850109.0 210.9077 3051.340088 211.152496 9291.490234 212.156906 1520.119995 213.368698 831.719971 214.125397 3488.399902 214.143707 2070582.125 214.163101 9429.769531 214.177795 812.570007 214.922195 1078.300049 216.055206 496.059998 218.794907 501.459991 223.356201 510.440002 225.514801 617.080017 227.307693 1779.660034 228.1595 3818967.5 228.180603 350.609985 229.018005 1370.199951 229.162994 2478.540039 230.1651 1183.130005 231.2771 687.5 232.155106 3338.340088 233.276001 556.73999 235.621506 525.320007 241.459106 703.049988 242.041107 457.470001 246.170303 29051.630859 267.250092 2094.050049 270.144287 956.469971 274.203186 547.039978 282.207306 2797.97998 287.931091 530.130005 295.8255 2356.679932 296.101898 594.140015 296.185913 2364.47998 296.220612 1174.099976 300.217499 980.059998 300.695892 4661.589844 301.164886 2355.439941 307.500305 507.799988 310.201691 2578.929932 313.250305 17747.869141 314.196594 901935.875 314.238312 9765.759766 314.609192 561.109985 327.265198 1857.369995 328.212311 1254019.0 328.2565 660.200012 329.215088 1288.369995 330.221313 563.809998 341.243988 45351.339844 355.257996 16796.339844 359.255096 27191.869141 373.268585 3189.060059 374.206299 4010.179932 387.659088 4370.129883 390.75769 4147.689941 400.273987 854.169983 405.847992 511.679993 408.989685 2220.659912 413.301697 45948.820312 414.248993 119959.59375 421.929688 501.200012 423.290192 2067.73999 424.067688 1021.179993 425.205688 602.340027 426.134003 1139.969971 427.31601 4053.620117 428.264587 161330.421875 435.769104 664.929993 441.296295 619358.25 455.31189 246868.03125 457.600403 577.960022 459.306488 40849.949219 467.701599 1110.619995 471.556488 563.090027 473.32489 937.820007 492.803711 579.859985 505.277191 609.710022 507.146301 646.719971 513.35321 44831.261719 514.993774 4631.100098 527.368896 8333.599609 540.403198 15810.679688 541.348389 1232929.0 542.353577 994.0 555.364014 434762.8125 570.060791 618.809998 615.580872 589.559998 627.277405 774.539978 635.026611 4425.350098 636.918274 1068.400024 640.454285 46045.089844 650.381714 591.169983 668.447815 645782.3125 668.580017 5138.620117 674.737 559.190002 689.562378 3946.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013936397 PEPMASS=415.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tentoxin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)\C(=C\C2=CC=CC=C2)N(C)C1=O INCHI=InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 INCHIAUX=SIIRBDOFKDACOK-LFXZBHHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936397 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936397 SCANS=2616 52.916698 10812.219727 52.918301 32018.289062 52.919701 19173.259766 58.064999 1361439.375 86.096397 21039.160156 114.091103 9159.44043 115.086502 57866.289062 132.080795 13201.959961 143.081406 41237.628906 154.662094 4901.310059 154.6763 5023.97998 171.149094 1322471.0 188.070908 4312.950195 189.102295 168424.875 199.144104 1160173.625 199.169296 5826.149902 217.097198 433830.3125 238.154907 241964.875 301.154785 25733.119141 302.150085 655654.1875 312.170807 357255.625 327.170593 5611.899902 330.181396 200910.046875 358.212708 228980.53125 415.233887 479133.125 END IONS BEGIN IONS TITLE=CCMSLIB00013936398 PEPMASS=415.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tentoxin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)\C(=C\C2=CC=CC=C2)N(C)C1=O INCHI=InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 INCHIAUX=SIIRBDOFKDACOK-LFXZBHHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936398 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936398 SCANS=2617 42.033798 17132.720703 43.041599 4176.439941 44.0495 2261.76001 46.028702 13894.620117 52.917599 7427.419922 52.919701 5841.200195 56.0494 15685.179688 57.955601 1970.939941 58.064999 3075174.25 58.1749 2565.02002 69.069801 23116.949219 72.080803 3065.310059 86.059998 6318.310059 86.096298 230839.375 86.102402 1869.219971 91.054298 24156.730469 98.096397 9913.94043 104.070396 4878.779785 113.070999 7667.169922 114.091301 42612.269531 115.086601 131942.5625 125.0709 4748.470215 126.055 5195.25 130.065201 3024.570068 132.080795 231253.40625 134.096405 4956.569824 142.086105 3196.600098 143.081604 40549.53125 144.080704 5030.200195 146.096497 42372.679688 154.662704 2751.159912 154.676895 2017.780029 155.154297 9697.900391 160.075699 19949.890625 169.133606 38113.988281 171.1492 759448.0625 173.107407 12522.740234 178.086197 10082.679688 181.133698 50352.789062 183.149506 1545.280029 188.070694 108341.023438 189.102295 445938.0625 199.108002 21302.5 199.144196 60030.480469 201.102295 10448.0 210.160095 83114.320312 214.158905 3496.199951 217.097305 280081.25 229.169998 4178.540039 238.155106 160034.171875 245.092697 2165.649902 245.128494 4464.370117 245.164703 7160.22998 256.181091 148202.90625 257.164886 6835.620117 258.150513 1557.050049 273.158295 20485.039062 274.148285 2776.580078 284.175598 20934.789062 286.1922 1651.790039 301.15509 35335.078125 302.154907 49593.871094 312.170807 291334.3125 327.170898 17838.599609 330.181396 76378.882812 358.212799 40116.039062 415.233704 3852.179932 END IONS BEGIN IONS TITLE=CCMSLIB00013936399 PEPMASS=415.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tentoxin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)\C(=C\C2=CC=CC=C2)N(C)C1=O INCHI=InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 INCHIAUX=SIIRBDOFKDACOK-LFXZBHHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936399 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936399 SCANS=2618 42.033699 41386.808594 43.041599 10421.980469 44.0494 8333.910156 46.028599 28128.599609 52.917198 9573.580078 52.9184 8811.860352 52.919498 13900.139648 56.049301 31196.240234 58.064999 3091112.0 69.069702 49755.621094 86.059998 6599.810059 86.096298 285495.1875 91.0541 173492.3125 97.075996 8396.929688 98.096298 21236.429688 113.070801 42005.101562 114.091301 42280.621094 115.054199 15670.230469 115.086502 78519.023438 117.057297 11348.830078 122.096298 10318.0 125.0709 16404.080078 126.054901 12398.30957 126.078697 6931.290039 130.065094 27922.490234 132.080704 757093.3125 143.081696 15051.870117 144.080902 25186.429688 146.096405 136440.921875 159.091797 6984.97998 160.075607 30647.710938 169.133499 33648.390625 171.091705 38038.691406 171.149094 85020.40625 173.1073 24571.859375 181.133606 19602.890625 188.070602 119810.960938 188.118301 33038.691406 189.102295 455407.46875 199.108093 16586.019531 200.118195 25228.820312 210.160095 54971.03125 217.097198 59893.5 227.154404 10533.889648 238.154999 15498.169922 239.154404 21273.75 245.164902 14682.660156 256.181 321353.4375 284.175995 21504.619141 312.170685 44670.078125 330.181488 14679.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013936400 PEPMASS=415.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tentoxin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)\C(=C\C2=CC=CC=C2)N(C)C1=O INCHI=InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 INCHIAUX=SIIRBDOFKDACOK-LFXZBHHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936400 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936400 SCANS=2619 42.0336 50063.179688 43.0415 14985.469727 44.049301 21779.599609 46.0285 27558.339844 52.918701 16972.970703 56.049198 55502.160156 58.064899 2981605.0 58.068199 23459.949219 69.069603 63520.320312 86.0961 223733.1875 91.054001 552713.75 97.075798 16347.75 98.096199 21837.669922 105.069702 20931.060547 111.055 13006.709961 113.070702 64401.5 114.091103 21031.890625 115.054001 56831.480469 115.086403 34782.339844 117.057098 53337.261719 125.070801 14336.519531 126.054802 12253.389648 126.078499 17567.060547 129.069702 28469.939453 130.065002 98378.429688 131.0728 31863.919922 132.080597 1077404.0 144.080597 51992.78125 146.096298 182716.515625 159.091599 15751.799805 160.0755 23996.240234 169.133499 16850.410156 171.091507 56123.289062 173.1073 23940.609375 188.070496 30109.460938 188.118195 44696.519531 189.102203 225735.578125 200.118195 38029.980469 239.154404 18748.179688 256.181091 108307.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013936401 PEPMASS=415.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tentoxin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)\C(=C\C2=CC=CC=C2)N(C)C1=O INCHI=InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 INCHIAUX=SIIRBDOFKDACOK-LFXZBHHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936401 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936401 SCANS=2620 41.038399 17861.980469 42.0336 67349.6875 43.041401 26241.160156 44.049301 54555.429688 46.0285 12049.69043 52.9174 12953.839844 52.918999 20220.300781 56.049198 105767.09375 58.064899 2755966.25 65.0383 15254.320312 69.069603 34412.558594 79.054001 9838.040039 82.064796 8885.290039 86.0961 61625.421875 90.046303 10535.450195 91.053902 1093247.875 97.075699 22898.519531 103.054001 89670.28125 105.069603 92910.71875 111.055099 11695.280273 113.070602 26774.080078 115.054001 183095.5625 116.049202 15158.759766 117.056999 297125.40625 117.069 18180.529297 118.064903 12186.650391 120.080597 11382.620117 126.078598 14474.629883 128.061798 15987.280273 129.069702 28805.060547 130.064896 300926.125 131.072693 91996.882812 132.080505 408068.34375 142.065002 8770.129883 143.0728 14253.519531 144.080597 45286.921875 146.096207 45049.980469 171.091507 18038.570312 189.102295 9157.209961 198.1026 18425.599609 212.117996 9183.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013936402 PEPMASS=415.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tentoxin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)\C(=C\C2=CC=CC=C2)N(C)C1=O INCHI=InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 INCHIAUX=SIIRBDOFKDACOK-LFXZBHHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 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168.300903 257.480011 168.842499 236.25 169.061996 452.200012 169.076096 12626.480469 169.133408 10680.269531 169.562393 244.559998 170.096497 3860.0 170.932098 344.920013 171.091599 88774.507812 171.815994 240.770004 172.075897 1430.930054 172.099396 2764.929932 172.508194 244.5 173.1073 19466.939453 174.280106 221.5 176.397507 255.669998 178.027893 250.009995 180.388199 233.279999 181.076004 13025.919922 182.083893 1054.420044 182.247299 247.139999 183.091705 20628.470703 184.100204 4300.120117 185.108002 4085.47998 186.102707 12550.480469 187.336105 240.929993 187.672302 244.699997 188.050903 243.330002 188.070404 5254.47998 188.118195 34468.019531 189.058899 993.869995 189.102295 137224.375 193.140503 277.23999 196.098999 4680.709961 197.107498 4712.459961 198.062607 246.199997 198.102707 44657.230469 199.087906 1993.670044 199.110306 1613.310059 200.118195 38030.300781 201.102493 1874.47998 207.099792 250.770004 207.348007 284.029999 209.1091 234.300003 209.541199 242.669998 212.118195 23717.960938 213.125793 3771.310059 213.187302 256.609985 214.133606 10216.469727 217.504303 243.570007 218.300598 312.649994 222.137207 256.309998 222.582703 269.790009 225.138702 530.559998 226.135498 1016.789978 226.605392 218.009995 226.7892 238.149994 227.154694 510.329987 228.537292 238.509995 229.171402 365.140015 234.541595 239.130005 239.022995 253.720001 239.154602 5433.540039 242.028595 230.830002 246.044495 348.420013 249.520599 228.889999 251.963501 224.380005 255.355499 262.399994 256.180908 23253.509766 266.044708 250.630005 273.062012 223.539993 273.140198 242.190002 275.321991 347.640015 277.677399 236.389999 278.936096 275.809998 287.147186 620.859985 291.350891 224.320007 292.992188 226.600006 301.745605 244.470001 307.310699 238.5 317.025909 245.699997 317.706787 458.369995 321.160797 252.580002 323.60791 423.600006 325.866302 1013.789978 329.965088 241.820007 337.245605 245.160004 342.501709 390.589996 346.730286 441.049988 348.240295 284.970001 351.727509 264.170013 365.186188 236.360001 368.606689 249.990005 373.090515 285.279999 379.202301 259.670013 385.105988 916.549988 386.726196 1048.319946 388.509888 272.369995 396.156311 251.720001 396.808014 402.859985 404.351013 520.150024 408.893188 243.919998 412.737793 413.329987 415.03891 265.269989 417.306396 240.25 419.594696 272.869995 422.406799 258.309998 424.980499 262.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013936403 PEPMASS=415.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tentoxin_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)\C(=C\C2=CC=CC=C2)N(C)C1=O INCHI=InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 INCHIAUX=SIIRBDOFKDACOK-LFXZBHHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936403 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936403 SCANS=2622 54.033901 435.26001 54.188301 335.730011 55.5341 691.690002 55.712502 329.119995 56.046799 1371.180054 56.0494 185225.140625 56.0905 541.840027 56.685501 712.880005 56.712601 329.920013 56.992001 625.150024 57.057201 1014.700012 57.117901 1292.439941 57.260899 310.420013 57.5401 341.209991 57.8153 339.269989 57.955799 10801.240234 57.963501 297.049988 58.028 454.790009 58.064999 6818131.5 58.068298 1797.310059 58.174599 10428.099609 58.177601 487.459991 60.120201 348.880005 60.3022 689.950012 61.1689 1181.420044 61.9594 591.789978 62.024399 302.040009 62.842201 331.660004 63.023399 330.730011 63.1539 358.970001 63.794498 313.809998 63.870899 345.059998 64.311501 289.850006 64.502998 877.640015 65.038498 42936.800781 65.065102 809.219971 65.2724 303.170013 67.053902 314.570007 67.259903 400.649994 67.4804 301.220001 68.0494 4465.859863 68.444801 327.649994 68.570503 300.459991 69.044601 844.969971 69.065804 1103.449951 69.069702 115641.046875 69.635002 648.830017 69.809998 896.130005 70.064903 2492.909912 71.2062 283.390015 71.227898 330.200012 71.526001 282.829987 72.044403 404.75 72.236702 321.720001 73.3731 379.959991 75.2034 860.059998 75.438698 298.809998 76.007599 323.839996 76.103798 347.640015 76.222 330.130005 77.020203 326.890015 77.038498 24973.490234 77.856499 455.029999 78.426003 325.429993 79.0541 17733.529297 79.090103 473.380005 79.138603 822.619995 79.8535 442.170013 80.049301 607.159973 80.686699 662.530029 80.959396 361.829987 81.0448 3059.199951 81.0569 733.929993 81.069199 510.640015 81.7285 497.01001 81.845497 439.679993 81.898003 299.700012 82.064903 9282.540039 83.060204 5730.149902 84.080597 13192.349609 85.017303 468.480011 86.059799 18902.630859 86.090897 1193.589966 86.096298 501711.71875 86.102402 1028.560059 86.8992 295.769989 87.058899 704.5 89.038498 19292.019531 90.046303 47867.988281 90.052597 848.200012 90.383202 311.320007 91.048203 1105.439941 91.0541 2026872.5 91.060699 783.26001 91.210503 307.160004 92.1577 315.459991 93.156898 332.230011 93.576202 385.829987 94.064796 1858.900024 94.417603 312.429993 94.550598 359.109985 95.048897 19356.589844 95.060204 11387.650391 95.8395 477.73999 95.984001 342.350006 96.067902 1321.099976 96.080597 3040.97998 96.761803 334.019989 97.064796 10791.400391 97.075897 52167.78125 97.362801 307.950012 97.933701 1179.780029 98.096397 41202.28125 98.517899 592.0 99.055603 2330.780029 100.112801 430.049988 100.392502 312.450012 100.986 322.73999 100.998299 376.359985 101.979202 452.589996 102.046501 2872.5 102.054802 1160.02002 103.0541 183983.34375 103.061699 3586.620117 104.049103 859.400024 104.062103 466.5 104.07 3153.149902 104.329399 306.190002 104.885399 342.299988 105.069801 148509.015625 107.073303 748.710022 107.411499 663.809998 108.080902 8735.379883 108.838699 1307.900024 109.028999 484.170013 109.076103 393.130005 109.747902 527.919983 110.071297 2843.659912 110.0839 356.570007 111.055199 25628.0 112.1119 8744.360352 112.822701 1696.98999 112.934898 346.130005 113.070801 120845.992188 114.091202 64559.011719 115.0541 310849.90625 115.062798 549.25 115.086502 136227.578125 115.913803 379.549988 116.0494 39289.53125 116.0616 2526.02002 116.2258 322.519989 117.0187 336.470001 117.048698 2084.830078 117.057198 572766.625 117.068901 34097.691406 118.065002 25055.480469 119.073303 627.039978 120.080597 20011.960938 120.303596 305.920013 122.071404 2074.290039 122.096298 16634.880859 122.695396 325.48999 125.070801 33664.53125 125.768501 834.780029 126.054901 21788.230469 126.078697 39807.050781 126.088097 336.480011 127.053802 792.289978 127.413902 1324.900024 127.793297 541.919983 128.050293 4086.040039 128.061905 29180.5 129.059006 7366.72998 129.069794 64646.421875 129.301804 306.559998 130.049103 500.579987 130.054092 3494.97998 130.065094 560527.75 130.075699 678.630005 131.049393 1344.579956 131.0728 164170.34375 131.084305 479.480011 131.932693 333.029999 132.069397 702.400024 132.080704 2231177.75 132.4561 643.049988 134.096207 14364.759766 136.087402 970.919983 136.655396 357.160004 138.485992 675.22998 139.122696 8001.209961 140.450897 308.869995 141.070007 644.150024 141.089203 833.450012 142.053696 1188.140015 142.065002 23387.650391 143.072006 18789.070312 143.082504 22879.589844 144.068802 1030.630005 144.080704 143940.84375 145.051804 1478.98999 145.064407 5948.580078 145.076508 593.5 145.088394 2331.050049 146.060196 4221.910156 146.096405 359970.5625 147.661407 13550.879883 147.669495 34045.851562 147.677795 31504.669922 147.696793 37055.609375 147.705093 32015.369141 147.713303 15013.679688 147.733795 2424.840088 151.123596 1002.52002 152.118103 1299.400024 153.138504 5720.709961 154.065094 15772.660156 155.060104 4844.350098 155.072693 468.75 155.154099 3732.189941 156.067993 2604.530029 156.080902 14508.120117 157.076004 21935.789062 157.088806 642.98999 158.060303 963.48999 158.083496 8542.769531 158.096695 17718.970703 159.067795 419.5 159.091705 32492.570312 160.075699 71108.992188 161.106705 3978.709961 163.349396 1269.920044 167.072296 1660.660034 167.372101 451.369995 169.075699 15360.700195 169.133499 71166.21875 170.096893 7036.709961 170.661499 745.559998 170.785294 341.450012 171.076797 2003.040039 171.091599 135724.4375 171.134293 311.130005 171.149094 245349.9375 171.164795 2007.47998 172.075302 616.210022 172.099701 1326.099976 173.1073 64126.648438 173.121796 417.820007 174.104004 2337.300049 176.206406 1261.209961 176.468307 500.029999 178.086105 2968.419922 181.076004 13402.259766 181.133408 47001.300781 182.084 702.820007 183.091797 24128.630859 184.100296 2937.25 184.796799 322.140015 185.107697 4686.609863 186.102707 17007.130859 186.412003 515.169983 187.086395 1605.670044 187.110306 6301.049805 187.605499 347.059998 187.767105 320.410004 188.070602 269749.15625 188.0896 555.900024 188.118301 94188.640625 189.102203 1033339.3125 189.121597 803.25 190.086105 1318.209961 195.091202 420.220001 195.211807 485.109985 196.099304 8222.480469 197.108505 2334.659912 198.042496 324.049988 198.102402 46601.191406 198.124496 1239.0 199.087601 14373.669922 199.108398 50502.53125 199.143906 5319.009766 200.118195 93449.296875 200.139099 2054.120117 201.102295 20124.910156 203.117401 771.679993 203.4814 327.779999 204.065796 2597.709961 206.081696 348.609985 206.255997 658.47998 208.111801 1381.199951 209.350403 359.390015 210.160095 151157.34375 212.117996 24985.609375 212.140396 681.090027 213.104294 1324.27002 213.125504 17543.039062 214.133698 23853.869141 214.158493 6824.330078 216.113998 1775.849976 216.136398 373.390015 217.0755 467.640015 217.097198 238575.796875 217.133499 3879.540039 225.138107 2641.139893 226.135605 891.76001 227.081406 1045.75 227.154099 30648.869141 228.112793 10033.919922 228.819702 358.390015 229.170105 17422.759766 232.206696 1578.609985 238.154907 93708.0 239.154297 76071.320312 239.195099 308.790009 241.1604 416.359985 242.155807 1418.160034 243.112396 1486.689941 243.149796 3491.02002 245.091904 9259.610352 245.131302 2118.0 245.164795 43254.859375 247.862595 363.279999 248.071594 381.920013 255.148804 6009.600098 256.02359 310.799988 256.180908 1106940.75 257.165192 14053.290039 258.14859 2195.469971 259.816101 1675.900024 263.718292 341.440002 269.193909 539.77002 272.667908 352.880005 273.126801 1076.170044 273.15979 30698.439453 274.149506 659.559998 274.921509 1401.189941 280.860992 379.470001 281.164307 2884.419922 284.175812 120326.882812 284.21109 319.589996 286.190887 4729.330078 287.036011 1271.719971 290.617188 343.790009 296.919708 622.929993 301.154907 83577.617188 302.150391 11833.629883 302.18689 28068.019531 307.623505 360.980011 312.170685 572628.625 312.208008 450.459991 313.154114 664.830017 327.17041 64737.261719 330.181396 195220.34375 343.270599 320.869995 353.226715 829.359985 358.1492 344.100006 358.212494 18888.710938 359.425507 336.51001 364.953186 502.920013 371.834686 334.630005 374.012085 347.540009 384.070007 335.600006 402.212708 353.76001 406.674103 329.959991 411.346497 1553.469971 412.306702 613.609985 422.089386 669.210022 END IONS BEGIN IONS TITLE=CCMSLIB00013936404 PEPMASS=198.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tenuazonic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)C(C(C)=O)=C1O)[C@@H](C)CC INCHI=InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1 INCHIAUX=CEIZFXOZIQNICU-XNCJUZBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936404 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936404 SCANS=2623 43.017799 5176.0 52.916599 126.260002 52.917198 3360.47998 52.9179 5011.759766 52.918598 5552.040039 52.9193 5437.149902 52.9198 1914.48999 52.920399 173.770004 55.017799 1280.0 55.0541 198.460007 57.033298 105.75 57.069801 1362.339966 69.069801 364.220001 71.049103 471.230011 73.064697 258.829987 83.012497 9403.030273 83.049103 588.549988 83.085602 95.300003 84.044197 70.43 86.096298 3030.820068 93.069702 2241.550049 95.085403 86.68 96.044296 178.869995 97.028198 11332.200195 97.064598 3033.590088 100.039101 5982.080078 107.049004 2103.570068 107.085403 450.26001 108.044098 28439.839844 109.101402 85.300003 111.043404 123.089996 111.0802 15261.719727 113.023102 1033.72998 114.054802 2641.129883 114.0914 190.669998 115.038803 12460.780273 121.064598 1708.329956 124.039101 2351.290039 125.023102 22321.419922 125.059502 38665.011719 125.095901 3153.540039 126.054802 3753.659912 127.038803 5720.759766 127.111397 163.979996 128.106796 1834.829956 130.049606 207.199997 135.080307 5776.0 135.117004 268.519989 137.095901 505.519989 138.091202 4294.97998 139.026794 107.639999 139.038803 33768.921875 139.075104 23684.650391 141.042206 335.579987 142.049698 49033.179688 143.033707 1286.01001 150.054901 79.559998 152.106995 472.600006 152.143799 216.960007 153.077499 161.490005 153.090805 137453.078125 153.105103 151.779999 154.661896 66.760002 156.047607 39671.359375 156.1017 9825.530273 162.091293 187.089996 163.075195 3771.070068 163.149002 67.25 170.117294 630.97998 171.101395 6384.609863 180.1017 31309.259766 180.118698 77.480003 181.067307 96.25 181.085693 38868.371094 198.058105 14498.549805 198.092499 131.710007 198.112305 658168.125 198.130493 163.169998 198.147293 105.580002 198.185196 8508.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013936405 PEPMASS=198.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tenuazonic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)C(C(C)=O)=C1O)[C@@H](C)CC INCHI=InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1 INCHIAUX=CEIZFXOZIQNICU-XNCJUZBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936405 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936405 SCANS=2624 41.038399 2968.959961 43.0177 50284.210938 52.9175 1201.800049 52.918201 1061.859985 52.918999 1122.699951 55.017601 30338.140625 55.054001 2918.76001 57.033298 2198.879883 57.069599 20252.5 69.033302 1568.699951 69.069702 3157.379883 71.012497 2997.23999 71.048897 1636.369995 72.044098 2217.610107 73.064499 1978.839966 74.059799 987.380005 79.054001 1968.680054 83.012497 73538.476562 83.048798 2280.929932 83.085297 1026.280029 84.044197 1147.160034 86.0597 1372.709961 86.0961 11439.330078 91.054001 1590.579956 93.069603 12209.379883 95.085297 1526.02002 96.044098 8141.120117 97.028099 69690.609375 97.064499 12554.019531 100.039001 32994.691406 107.048897 5732.77002 107.085297 7344.799805 108.044098 48490.109375 109.052002 19931.460938 111.0439 1221.180054 111.0802 44241.609375 113.023102 3380.77002 114.054703 5795.799805 115.038696 24065.25 121.064598 7231.220215 124.039101 19485.070312 125.023102 84637.617188 125.059502 36438.550781 125.095901 14027.719727 126.054703 2976.469971 127.038803 5323.470215 128.106903 1464.670044 135.0802 23147.300781 138.091095 18677.279297 139.038803 46320.019531 139.075104 24508.949219 141.041901 4348.77002 142.049698 77057.851562 143.033707 3907.610107 152.106796 4588.709961 153.090805 85673.109375 156.047607 16409.599609 156.1017 8713.730469 162.091202 2259.600098 163.075302 3873.0 180.101807 20661.150391 181.0858 8031.310059 198.112396 40716.398438 198.185196 3132.090088 END IONS BEGIN IONS TITLE=CCMSLIB00013936406 PEPMASS=198.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tenuazonic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)C(C(C)=O)=C1O)[C@@H](C)CC INCHI=InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1 INCHIAUX=CEIZFXOZIQNICU-XNCJUZBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936406 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936406 SCANS=2625 41.038399 11307.650391 42.0336 384.470001 43.017601 97963.390625 43.019798 693.890015 44.012901 2827.0 44.049301 343.790009 51.022701 2397.629883 52.917301 321.649994 52.919899 203.570007 53.0131 168.279999 53.038399 6190.299805 54.0336 278.899994 55.017601 26909.699219 55.054001 3143.800049 56.049301 244.300003 57.033199 189.570007 57.069599 6082.350098 65.038399 1116.939941 67.017601 10818.410156 67.041298 272.679993 67.054001 826.090027 68.049202 1623.189941 69.033203 3036.899902 69.069603 1155.569946 71.012497 2592.050049 72.044098 2292.639893 77.0383 1305.849976 79.054001 1883.880005 80.049202 17095.119141 82.028397 724.76001 83.012497 12034.519531 83.048897 413.959991 85.028099 633.559998 86.059799 352.480011 86.096199 1317.73999 91.054001 5574.839844 93.069603 2050.5 94.064903 393.290009 95.0364 494.190002 95.048897 4086.23999 96.044098 7224.990234 97.028099 9277.349609 97.064499 520.830017 100.039001 3945.73999 105.069702 175.550003 107.085503 251.679993 108.044197 9920.320312 109.052002 14614.320312 110.059998 341.459991 111.0802 1465.969971 115.038803 1476.660034 121.064499 217.300003 123.031197 1195.030029 124.039101 930.169983 125.023201 585.469971 126.054604 201.470001 135.080002 174.0 138.0914 175.559998 141.041794 317.209991 142.049698 2444.610107 147.659805 206.529999 147.666397 317.959991 147.672897 34495.449219 147.679092 574.159973 147.696106 408.26001 147.701797 37102.460938 147.708206 303.809998 END IONS BEGIN IONS TITLE=CCMSLIB00013936407 PEPMASS=198.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tenuazonic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)C(C(C)=O)=C1O)[C@@H](C)CC INCHI=InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1 INCHIAUX=CEIZFXOZIQNICU-XNCJUZBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936407 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936407 SCANS=2626 41.038399 10327.94043 43.017601 103370.921875 43.019699 974.440002 44.012901 595.440002 52.9174 3236.560059 52.918098 10297.959961 52.9193 7641.390137 52.9202 369.98999 53.038399 1258.25 55.017601 60805.78125 55.054001 5879.720215 57.033298 1903.670044 57.069599 25786.439453 67.017601 5782.169922 67.054001 2069.76001 68.049301 1243.369995 69.033203 6470.299805 69.069603 5282.850098 71.012497 6449.459961 71.048897 802.77002 72.044098 8265.129883 73.064499 1029.719971 74.059799 1048.699951 77.038399 905.630005 79.054001 6147.97998 80.049202 783.679993 81.069603 672.809998 82.028503 2400.48999 83.007599 646.859985 83.012497 67258.601562 83.048897 3784.030029 83.085403 433.589996 84.044098 1441.900024 84.080597 737.619995 85.028099 2012.199951 86.0597 1612.150024 86.0961 10580.719727 91.054001 7787.879883 93.069603 12750.349609 95.036301 500.910004 95.048897 1927.98999 95.085197 928.929993 96.038002 262.420013 96.044098 23265.380859 97.022003 342.130005 97.028099 58430.328125 97.064499 8251.009766 100.039001 26190.529297 105.069603 873.780029 107.048897 3645.439941 107.085297 5908.669922 108.044098 41905.171875 109.028198 384.309998 109.052002 35129.988281 109.064499 963.559998 110.059799 1682.27002 110.0961 1596.23999 111.0438 580.960022 111.0802 19004.390625 113.023003 495.570007 114.054703 703.340027 115.038803 11488.820312 115.053596 259.359985 117.069603 396.140015 120.080498 548.869995 121.028297 946.809998 121.064598 4460.129883 123.031303 4190.089844 123.067703 737.080017 124.039101 12900.009766 125.023102 19399.289062 125.059502 4293.859863 125.095901 4641.310059 126.054802 1513.540039 127.038803 734.549988 135.0802 7652.72998 137.083099 570.73999 138.091202 7580.759766 139.038803 7485.22998 139.075104 2344.090088 141.041901 5155.029785 142.049698 29122.259766 143.033798 596.98999 152.106796 705.429993 153.090897 5039.52002 156.102005 514.960022 162.091202 898.640015 180.101807 763.950012 END IONS BEGIN IONS TITLE=CCMSLIB00013936408 PEPMASS=198.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tenuazonic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)C(C(C)=O)=C1O)[C@@H](C)CC INCHI=InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1 INCHIAUX=CEIZFXOZIQNICU-XNCJUZBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936408 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936408 SCANS=2627 41.038399 15809.160156 42.033699 246.699997 43.017601 127688.867188 43.019699 974.869995 43.020802 373.970001 43.054001 183.949997 44.012901 2161.919922 44.049301 356.929993 51.022701 559.820007 52.917999 14209.099609 52.9193 7043.180176 53.038399 5408.950195 55.014999 268.170013 55.017601 54532.640625 55.054001 7268.149902 56.049198 289.579987 57.033298 683.609985 57.069599 14317.540039 65.0383 1005.070007 67.017601 12783.299805 67.041397 389.459991 67.054001 2140.5 68.049202 4255.459961 69.033203 7382.129883 69.069603 3767.73999 71.012497 5555.660156 71.048897 197.070007 72.044098 6583.330078 73.064598 207.729996 74.0597 347.399994 77.0383 2779.860107 78.033501 235.259995 79.054001 5289.22998 80.049202 15127.730469 81.033302 164.979996 81.069603 416.100006 82.028503 3053.51001 82.065002 266.730011 83.007797 219.440002 83.012497 24192.990234 83.048897 1807.569946 84.044098 447.619995 84.080399 313.279999 85.028198 1907.819946 86.0597 742.02002 86.096199 3790.169922 91.054001 12619.719727 93.069603 5913.02002 94.064903 357.920013 95.036301 2274.73999 95.048897 5877.549805 95.085297 192.520004 96.044098 17804.429688 97.022003 159.789993 97.028198 19105.400391 97.064499 1712.819946 99.031303 322.579987 100.039001 8661.419922 105.069603 878.330017 107.048897 258.450012 107.085297 924.48999 108.044197 24716.839844 109.052002 34890.789062 109.064598 394.190002 110.059799 1071.859985 110.096298 373.779999 111.0802 2696.580078 115.038803 1562.530029 115.0541 335.670013 121.064697 430.579987 122.059799 174.119995 123.031303 4852.060059 123.067596 896.309998 124.039101 2287.719971 125.023003 1326.030029 125.0951 152.380005 126.054703 1303.319946 135.0802 242.429993 138.091095 504.649994 141.023895 243.5 141.041901 728.609985 142.049698 3991.199951 147.067307 191.529999 147.669403 148.759995 147.679306 159.289993 147.701401 168.169998 END IONS BEGIN IONS TITLE=CCMSLIB00013936409 PEPMASS=198.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tenuazonic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)C(C(C)=O)=C1O)[C@@H](C)CC INCHI=InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1 INCHIAUX=CEIZFXOZIQNICU-XNCJUZBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936409 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936409 SCANS=2628 41.038399 17140.330078 42.033699 390.170013 43.017601 127100.578125 43.019699 920.320007 43.020802 422.640015 44.012901 3547.429932 44.049301 708.190002 51.0228 1494.140015 52.9179 13305.410156 52.919399 8140.049805 53.013199 207.100006 53.038399 8752.379883 54.0336 374.890015 55.015202 63.779999 55.017601 34880.398438 55.054001 5174.459961 56.012798 76.610001 56.049301 409.519989 57.069599 5072.970215 65.0383 2343.060059 67.014099 99.559998 67.017601 16774.269531 67.041397 1196.640015 67.054001 1707.439941 68.049202 3907.070068 68.996803 184.259995 69.033203 4403.439941 69.069603 1104.390015 70.028397 166.990005 71.012497 3668.340088 72.044098 2385.370117 77.0383 3370.76001 78.033501 463.25 79.054001 2651.0 80.049202 27262.080078 81.057198 204.389999 82.028503 1566.040039 82.064796 153.600006 83.012497 5536.290039 83.048897 248.789993 85.028198 1182.939941 86.059898 222.960007 86.0961 527.97998 91.049004 75.660004 91.053902 10048.429688 93.069702 1086.219971 94.064903 942.5 95.0364 1790.150024 95.048798 7512.189941 96.044098 6564.350098 97.028099 2657.26001 97.064598 72.559998 99.031097 363.75 100.039101 1133.339966 105.044502 138.660004 105.069603 102.220001 106.0653 66.620003 108.044197 8965.639648 108.080399 65.190002 109.052002 24266.589844 110.059998 144.059998 115.053902 175.600006 118.064796 134.979996 122.059799 162.080002 123.031303 1381.869995 123.067703 378.269989 126.054901 424.670013 147.662994 72.059998 147.671402 266.890015 147.680206 222.830002 147.695099 145.759995 147.702499 223.070007 147.712097 128.080002 154.661301 84.919998 154.677307 64.110001 205.997894 63.880001 END IONS BEGIN IONS TITLE=CCMSLIB00013936410 PEPMASS=198.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tenuazonic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)C(C(C)=O)=C1O)[C@@H](C)CC INCHI=InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1 INCHIAUX=CEIZFXOZIQNICU-XNCJUZBTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936410 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936410 SCANS=2629 41.038399 15990.120117 42.033699 646.51001 43.017601 116333.648438 43.019798 1007.530029 43.020802 288.200012 44.012901 3756.75 44.049301 518.619995 51.022701 2659.459961 52.917702 10115.990234 52.919102 11114.089844 53.013199 257.98999 53.038399 9924.379883 54.0336 583.679993 55.017601 19285.039062 55.054001 3081.389893 56.0494 410.609985 57.0331 60.369999 57.069698 1334.72998 63.200298 63.150002 65.038399 2890.800049 67.014 128.190002 67.017601 17019.910156 67.041397 836.47998 67.0541 744.72998 68.049202 1923.949951 68.997002 262.130005 69.033203 1526.76001 69.069504 96.610001 70.028503 336.910004 71.012497 1997.689941 72.044197 548.75 77.0383 3029.22998 78.033699 284.790009 79.054001 822.820007 80.049202 31195.710938 80.378098 62.470001 81.056999 93.760002 82.028603 287.619995 83.012497 754.640015 85.028198 273.0 86.059998 60.18 91.054001 5619.569824 94.064903 844.919983 95.036598 330.440002 95.048897 6429.640137 96.044098 1566.060059 97.028297 67.980003 105.044701 228.860001 108.044098 1729.23999 109.052002 9048.070312 111.456001 64.410004 118.0644 131.899994 132.784393 62.880001 147.664795 79.690002 147.6707 64.110001 147.675095 112.599998 147.680603 79.550003 147.696793 132.5 147.702698 66.019997 147.707397 108.449997 154.660202 147.449997 161.412399 58.799999 198.218903 62.299999 END IONS BEGIN IONS TITLE=CCMSLIB00013936411 PEPMASS=699.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27?,28+,29+,30+/m0/s1 INCHIAUX=TWHBYJSVDCWICV-LIOIOPIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936411 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936411 SCANS=2630 41.142502 336.619995 41.633202 665.909973 43.2896 145.279999 44.599201 868.599976 45.2645 1001.820007 46.5984 519.27002 46.7117 489.579987 48.251598 470.600006 48.509602 115.970001 52.765701 511.019989 52.9147 765.940002 52.916401 1949.800049 52.9175 16148.599609 52.919102 22172.039062 52.920101 2753.389893 52.924198 786.51001 54.740898 749.419983 55.127998 1023.940002 56.331299 1100.130005 58.3367 287.140015 58.6366 994.469971 59.221802 121.360001 63.607899 730.159973 66.312599 712.22998 73.320503 967.75 77.140701 284.73999 79.077202 352.700012 79.298698 155.300003 80.591797 867.210022 81.9907 722.789978 88.877602 581.01001 92.790298 720.690002 97.928497 348.299988 99.0476 707.799988 99.981102 138.800003 100.111801 800.77002 109.558701 1106.859985 116.727997 612.780029 122.687698 326.730011 132.674393 954.559998 133.722702 646.900024 136.120193 356.179993 154.660904 3325.550049 154.678101 2156.590088 155.241104 701.530029 169.843094 1228.060059 176.253906 1150.349976 182.705307 750.280029 189.517197 536.25 190.529602 905.340027 200.164093 797.700012 201.141205 164.440002 206.701401 125.57 209.886795 1150.630005 210.148804 268665.75 210.170593 206.789993 214.7276 635.950012 221.848999 355.130005 223.0634 113.190002 228.1595 61607.378906 236.038101 172.399994 237.0793 16676.980469 247.142502 386.679993 259.153015 838.47998 268.177399 1186.030029 274.308197 126.760002 280.080505 347.339996 290.041809 978.049988 292.512604 684.390015 311.047089 628.710022 311.099304 286.119995 321.715607 966.440002 371.10141 163.029999 385.138885 748.280029 401.50119 729.450012 414.024292 111.470001 426.418488 171.550003 426.770691 801.47998 431.666504 768.469971 468.517212 513.599976 472.720703 113.260002 473.321106 139.850006 487.177399 139.899994 505.701691 574.210022 581.358826 403.579987 658.295593 867.719971 673.555481 788.690002 682.462402 9129.959961 707.710815 148.759995 END IONS BEGIN IONS TITLE=CCMSLIB00013936412 PEPMASS=699.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27?,28+,29+,30+/m0/s1 INCHIAUX=TWHBYJSVDCWICV-LIOIOPIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936412 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936412 SCANS=2631 43.598099 75.769997 43.786598 190.720001 44.212299 64.089996 45.0336 68.470001 47.3344 180.470001 47.951099 63.639999 50.4002 185.309998 52.4501 258.109985 52.5821 117.290001 52.914299 98.230003 52.916199 1969.810059 52.917599 7275.5 52.918999 6004.879883 52.9203 2814.580078 52.921398 565.080017 52.923302 95.099998 53.7029 85.589996 58.746399 271.519989 60.428699 68.550003 61.849998 275.579987 62.736599 132.710007 63.393002 61.43 66.451797 69.940002 68.899696 63.220001 69.034203 397.369995 69.07 200.320007 70.5644 240.529999 73.046799 384.880005 73.0653 414.839996 74.133202 139.149994 74.168198 67.089996 75.420998 117.07 76.4785 66.379997 79.614899 138.389999 83.818802 61.849998 84.052902 65.160004 84.661598 66.129997 84.7117 64.839996 85.2817 115.190002 85.816399 66.279999 85.960403 206.210007 87.859596 63.639999 89.059601 715.27002 89.545998 63.419998 89.833397 64.269997 90.530602 88.190002 91.057602 78.370003 92.287903 65.290001 98.096397 538.919983 98.524002 127.75 100.105003 647.849976 100.1119 83790.882812 100.5298 148.139999 102.549698 189.580002 105.7173 184.679993 109.355904 62.959999 109.902199 283.600006 110.446899 66.559998 110.715897 164.330002 113.403198 293.0 115.192703 114.290001 116.935997 62.880001 117.250298 158.940002 121.272102 61.700001 126.091202 1798.459961 131.972702 72.150002 135.350098 62.369999 136.3797 151.110001 138.511093 66.860001 143.212494 92.110001 145.812698 64.620003 146.117203 500.890015 146.454407 99.870003 149.0448 111.800003 149.969894 210.830002 154.661301 2947.330078 154.678101 2545.620117 155.661102 214.520004 161.088806 62.57 163.059906 86.260002 166.087494 1153.23999 171.034805 305.660004 174.357697 63.509998 179.620407 67.480003 182.153702 6742.669922 183.036407 281.839996 184.823303 275.089996 189.147797 96.730003 189.831894 97.830002 191.1035 64.010002 196.134094 238.779999 198.905396 71.699997 200.164505 38668.429688 201.4189 170.169998 202.360199 69.209999 209.054199 65.059998 209.129807 69.339996 209.398697 207.710007 209.4832 61.709999 210.126907 68.699997 210.148804 613222.125 210.171494 66.580002 210.903107 177.720001 211.153 353.700012 217.355698 165.25 223.063599 176.5 224.164993 229.169998 228.1595 211520.703125 229.0867 108.150002 231.095703 134.619995 231.793198 68.470001 235.326004 77.919998 236.369003 66.18 237.0793 13116.570312 244.859207 74.959999 246.169098 772.340027 249.560303 69.470001 262.609894 64.709999 267.248596 74.419998 275.996796 70.32 279.397003 276.609985 280.96701 69.370003 285.016907 91.82 293.22879 136.050003 299.0625 105.949997 318.439911 65.239998 319.850586 71.370003 327.257812 180.880005 328.212585 14630.620117 328.691406 73.110001 330.111603 129.75 334.0961 63.91 337.891113 68.760002 338.484894 68.330002 343.926392 293.48999 346.362915 72.879997 350.06311 67.25 355.070496 95.709999 355.259399 225.600006 358.867889 64.32 362.455902 118.0 362.875 84.800003 364.268311 68.589996 365.890808 65.839996 368.249207 67.559998 371.338409 104.949997 371.595612 69.839996 373.271301 163.350006 373.442596 78.540001 375.001801 68.519997 416.556396 63.450001 428.261902 358.390015 435.065613 65.480003 453.268311 64.529999 455.197205 277.519989 455.311707 2723.810059 467.817413 294.779999 468.294891 76.110001 476.143402 70.139999 479.897003 71.540001 482.954803 186.309998 483.954102 70.470001 484.464203 66.43 494.92511 320.950012 510.098999 365.329987 519.31427 235.380005 536.162415 191.110001 542.489807 72.389999 544.521301 63.759998 553.393127 69.410004 554.81543 75.629997 555.365479 154.899994 557.514526 63.939999 577.610596 68.580002 596.684387 64.290001 599.059082 64.610001 630.48468 74.830002 638.202576 81.529999 646.871094 71.349998 655.013184 72.389999 663.021484 73.339996 664.696106 108.910004 669.852478 124.029999 679.461609 70.620003 683.475891 82.589996 684.207886 95.360001 690.478821 63.860001 693.7229 68.239998 699.461304 79.349998 END IONS BEGIN IONS TITLE=CCMSLIB00013936413 PEPMASS=699.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27?,28+,29+,30+/m0/s1 INCHIAUX=TWHBYJSVDCWICV-LIOIOPIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936413 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936413 SCANS=2632 41.038502 581.799988 42.033901 534.27002 44.0494 2659.080078 46.571098 218.729996 50.946201 261.329987 52.9151 172.470001 52.917198 8648.169922 52.9184 16495.050781 52.919601 12308.599609 53.641201 203.539993 55.054199 809.900024 58.065201 769.559998 69.069603 6656.180176 70.065002 975.390015 70.674896 213.619995 70.717598 251.729996 70.804001 221.460007 71.072899 531.840027 71.967598 251.449997 72.080704 385.790009 73.046501 2192.820068 73.064697 4782.629883 74.162598 269.480011 83.013802 202.860001 83.049103 1228.640015 83.085297 180.220001 86.096199 185.889999 91.057098 464.089996 98.096199 10411.870117 99.863701 203.880005 100.104897 434.980011 100.1119 564008.375 100.361801 195.039993 101.059601 827.289978 122.096603 325.679993 123.116898 634.5 124.1119 190.589996 124.494003 174.300003 126.054901 228.160004 126.091202 4488.439941 127.133499 291.450012 140.431595 244.990005 144.101807 353.0 145.122299 1737.910034 146.117599 1896.01001 149.044495 420.829987 153.494797 297.459991 154.085999 684.690002 154.661301 2785.75 154.678101 2858.310059 157.110596 290.140015 166.086197 8162.410156 166.159302 1524.890015 168.101898 398.350006 168.1604 305.230011 181.109894 631.030029 182.154007 10575.5 183.610107 172.910004 195.125305 1246.01001 200.142105 358.640015 200.164505 95409.3125 210.148804 282164.78125 210.171494 255.369995 216.641907 306.149994 223.064102 343.320007 225.042999 197.809998 228.1595 131332.203125 237.079407 11309.830078 237.104996 169.710007 246.1698 280.26001 270.273895 179.149994 300.679901 221.539993 308.441589 170.639999 328.212189 21947.289062 349.311798 341.100006 353.447113 272.609985 360.885712 184.199997 375.803711 499.480011 384.963409 277.390015 393.758911 274.480011 407.849609 183.229996 431.809113 304.779999 456.016388 302.279999 END IONS BEGIN IONS TITLE=CCMSLIB00013936414 PEPMASS=699.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27?,28+,29+,30+/m0/s1 INCHIAUX=TWHBYJSVDCWICV-LIOIOPIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936414 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936414 SCANS=2633 40.865799 198.539993 41.038399 2485.22998 41.9562 136.880005 42.0336 2902.76001 42.481201 113.589996 43.6138 236.369995 43.7188 150.360001 44.049301 10412.290039 46.900799 213.600006 47.091099 150.669998 49.698002 277.98999 49.779999 143.470001 51.6408 148.110001 52.194698 215.669998 52.914799 259.980011 52.917599 19285.289062 52.919201 16539.880859 52.9202 2311.209961 52.922501 228.009995 54.308201 186.809998 55.054001 4576.5 56.049301 963.969971 56.4445 154.800003 57.057098 124.099998 57.069698 803.099976 58.0648 5196.509766 60.0494 305.130005 60.181198 313.190002 61.500599 136.190002 63.048302 176.899994 65.388 274.230011 67.054199 202.369995 67.415604 232.440002 69.0336 296.700012 69.069603 18127.830078 69.337601 177.990005 70.065002 3198.26001 71.072701 3179.219971 72.080498 2026.630005 72.550201 277.649994 72.7789 123.120003 73.046501 4024.550049 73.064499 8302.799805 74.936096 199.25 75.724701 348.809998 76.993103 173.080002 77.148804 204.839996 82.064903 275.359985 83.048798 3044.419922 83.085197 330.019989 85.101097 251.380005 85.706596 151.509995 86.0961 383.929993 89.041603 300.640015 91.057098 1255.22998 91.501099 236.649994 94.950104 223.869995 96.080803 124.519997 98.0961 22597.689453 99.8647 1125.48999 100.105103 407.809998 100.111801 940604.6875 100.118698 100.730003 100.359703 1370.180054 101.059303 913.52002 101.115402 368.140015 107.052101 477.359985 108.080803 337.369995 109.1008 98.940002 110.096603 159.279999 114.127502 334.079987 122.096298 2592.389893 123.104301 469.890015 123.116501 1669.880005 124.111702 466.709991 124.630898 171.899994 126.054901 486.850006 126.091103 4384.77002 128.106796 447.790009 132.1026 106.050003 138.0914 586.619995 143.526306 228.600006 146.117493 735.609985 149.044693 555.219971 151.111893 204.110001 154.085999 917.849976 154.661499 1943.209961 154.678299 2718.840088 156.937698 135.679993 160.432693 300.799988 162.616196 168.490005 164.143097 429.679993 166.086105 29872.589844 166.101105 325.200012 166.158997 1591.040039 168.101593 528.440002 168.842102 123.650002 172.924103 248.919998 180.101898 708.219971 181.109604 1114.73999 182.1539 4367.439941 195.125397 1604.410034 199.518494 183.139999 200.142593 192.649994 200.164505 54983.800781 201.756302 175.289993 207.069107 97.690002 210.148804 76830.21875 213.282104 170.509995 213.616302 222.389999 218.345703 252.300003 223.007202 177.490005 223.063705 3784.52002 224.562302 161.410004 225.042892 275.709991 228.1595 27547.089844 237.0793 5684.689941 255.104004 101.629997 270.007812 100.139999 304.016907 133.910004 320.22879 157.080002 328.212494 555.780029 371.564789 285.450012 391.383514 243.229996 450.842987 300.929993 523.645203 102.919998 608.257324 264.179993 611.325195 109.370003 709.632996 122.779999 END IONS BEGIN IONS TITLE=CCMSLIB00013936415 PEPMASS=699.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27?,28+,29+,30+/m0/s1 INCHIAUX=TWHBYJSVDCWICV-LIOIOPIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936415 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936415 SCANS=2634 41.038399 5475.799805 42.033699 6091.169922 44.047298 182.600006 44.049301 21132.779297 45.9533 211.369995 47.030102 155.669998 47.072601 148.139999 47.831902 109.300003 49.219501 156.199997 49.941799 163.550003 52.305599 91.620003 52.661201 220.369995 52.686298 154.75 52.914799 274.709991 52.9175 17735.009766 52.918999 13565.480469 52.919899 6594.339844 52.920799 431.690002 53.6931 159.199997 53.974602 281.540009 55.051399 144.970001 55.0541 8368.730469 56.049301 1971.689941 57.057201 481.730011 57.069801 915.179993 58.064999 11663.860352 60.699001 162.5 61.0103 108.68 62.726299 250.339996 64.2472 226.869995 66.803001 358.73999 67.0541 827.940002 68.482002 260.200012 69.033401 2995.800049 69.069702 34034.289062 70.065002 6799.390137 71.068802 226.100006 71.0728 8261.209961 72.080597 4585.169922 72.983902 182.240005 73.046501 7744.830078 73.064598 11239.849609 73.247803 161.869995 75.613503 239.949997 75.957397 194.410004 80.243896 171.690002 81.069801 485.170013 82.065002 887.039978 82.937599 266.630005 83.049004 3122.0 83.085197 226.710007 86.096298 547.5 88.719803 101.160004 89.041397 599.059998 90.545898 163.080002 91.057098 2462.949951 94.675697 256.839996 97.064598 185.899994 97.947304 190.100006 98.010597 153.029999 98.096298 20744.980469 99.865196 1253.97998 100.105301 300.600006 100.1119 897170.0 100.359596 1422.810059 100.991302 167.270004 101.0597 340.459991 101.115196 118.080002 105.184402 203.089996 107.052101 738.090027 108.080498 699.27002 114.127701 230.460007 121.877602 159.600006 122.096298 3068.76001 123.116501 761.960022 124.111603 201.279999 126.055199 530.169983 126.091103 2425.98999 126.358002 227.389999 128.106995 172.320007 136.111801 192.580002 138.091095 3805.949951 138.602798 244.990005 147.662903 95.900002 147.673096 184.350006 147.694901 252.639999 147.705093 168.910004 149.044693 302.619995 151.111099 144.190002 154.086502 477.779999 154.661194 2873.580078 154.678101 3133.969971 161.505005 174.820007 165.369797 342.880005 166.023193 243.720001 166.071396 464.640015 166.086304 43221.5 166.102097 353.380005 166.158905 239.600006 168.102097 208.130005 168.884705 303.130005 172.459396 258.679993 175.719803 293.769989 178.842606 171.910004 180.1017 1811.130005 181.109497 479.459991 182.153503 995.140015 183.917892 292.420013 185.982895 187.479996 195.125397 350.269989 197.976501 122.389999 199.335602 269.0 200.164597 9917.349609 201.005402 173.240005 206.776093 124.339996 207.032394 263.579987 208.690994 122.540001 210.149002 13254.540039 223.063797 3808.129883 225.042496 420.929993 228.160004 1178.079956 237.0793 872.469971 296.963715 259.649994 297.154388 307.859985 311.269897 132.809998 366.252899 199.699997 391.734009 221.160004 411.416687 167.169998 416.756989 181.509995 429.026611 98.230003 434.263794 90.940002 446.044586 144.199997 460.487305 151.300003 473.346405 332.140015 492.005707 102.220001 586.558105 181.529999 601.572021 111.879997 616.820129 220.820007 644.841614 105.699997 END IONS BEGIN IONS TITLE=CCMSLIB00013936416 PEPMASS=699.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin A_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27?,28+,29+,30+/m0/s1 INCHIAUX=TWHBYJSVDCWICV-LIOIOPIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936416 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936416 SCANS=2635 40.3064 192.059998 41.038399 9365.709961 41.599499 161.240005 42.0336 8754.490234 42.999699 174.479996 43.054001 251.610001 44.0476 169.229996 44.049301 33023.300781 44.051498 158.600006 44.182201 157.490005 46.0331 227.199997 49.4842 269.649994 49.7728 174.220001 52.917198 13851.19043 52.918499 14204.780273 52.919701 13168.679688 52.920601 284.130005 52.932899 261.829987 53.0383 248.720001 53.790699 218.259995 53.851398 161.800003 55.017601 167.279999 55.054001 10558.389648 56.049198 3813.959961 56.604 202.660004 57.057201 670.390015 57.069698 1467.599976 57.276199 238.360001 57.682598 276.700012 57.9492 156.130005 58.064899 20469.359375 58.4049 153.039993 59.031101 131.949997 59.106098 328.940002 60.9562 166.240005 61.010201 403.540009 62.576199 270.709991 63.585499 146.389999 65.832497 275.109985 66.891403 163.589996 67.054001 2069.48999 69.0298 331.119995 69.033203 10522.860352 69.066101 320.369995 69.069603 49835.230469 70.064903 10189.299805 71.068901 246.820007 71.072701 15285.480469 72.076897 167.660004 72.080498 7756.430176 73.046501 10382.820312 73.064499 10410.419922 74.066597 223.589996 75.025803 155.820007 76.7052 259.48999 77.348701 136.240005 79.484901 202.919998 80.680901 190.850006 81.069603 548.48999 82.064903 1012.219971 83.048798 2948.659912 85.088203 480.809998 85.252502 140.270004 86.0961 443.920013 89.041397 363.679993 91.057098 3299.27002 95.847198 277.980011 97.064499 626.690002 98.096199 11037.629883 98.295502 206.210007 99.865303 895.669983 100.105003 251.910004 100.111801 652644.375 100.330803 183.389999 100.359398 727.929993 101.1147 132.300003 101.924004 218.289993 102.928902 177.350006 107.052002 587.710022 108.080704 842.25 113.100601 212.389999 114.0289 175.990005 119.625298 307.579987 122.096199 2862.189941 123.116699 201.429993 126.055099 326.200012 126.091202 846.159973 138.091202 8722.459961 139.237503 302.700012 149.045105 275.910004 149.558105 134.869995 152.106506 513.169983 153.323807 310.0 154.661194 3615.97998 154.678406 2833.879883 157.1996 168.039993 159.158798 238.729996 159.400894 165.229996 166.086197 31369.570312 175.457504 220.75 175.479095 321.600006 178.430496 164.970001 180.101898 1246.109985 180.388397 334.269989 193.891907 199.520004 200.163895 676.5 202.074005 326.0 207.0327 164.309998 210.1492 644.340027 214.0737 227.279999 218.929794 217.089996 223.063705 1152.640015 225.042801 224.279999 237.782898 247.330002 265.040192 194.320007 316.787506 211.399994 329.477814 264.589996 357.494293 228.100006 361.837097 171.550003 404.361694 247.289993 468.516388 170.679993 479.458801 281.910004 488.388489 218.839996 497.128998 208.669998 603.05249 163.580002 641.639282 152.690002 702.159485 184.179993 705.15802 187.449997 END IONS BEGIN IONS TITLE=CCMSLIB00013936417 PEPMASS=699.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Enniatin A_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@]([H])([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@]([H])([C@@H](C)CC)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27?,28+,29+,30+/m0/s1 INCHIAUX=TWHBYJSVDCWICV-LIOIOPIISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936417 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936417 SCANS=2636 69.033798 2002.119995 69.069702 11946.919922 70.065002 4820.450195 71.072899 3779.159912 72.080498 2333.02002 73.046501 5069.459961 73.064796 6458.839844 83.049004 1494.349976 98.096199 15860.320312 100.1119 861789.5 122.096298 2011.689941 126.091202 5958.089844 138.091507 2817.929932 145.122101 2551.580078 146.117294 1984.72998 147.664902 12906.30957 147.675293 25179.949219 147.697098 21022.699219 147.706299 17334.699219 147.713501 3889.860107 166.086197 41226.640625 166.158493 1498.560059 180.102005 2426.77002 181.109497 1489.400024 182.1539 13881.769531 195.125397 2631.159912 200.164505 153822.1875 210.148804 888300.5 223.063507 7706.549805 225.042694 1627.140015 228.159393 433803.25 237.079193 39086.859375 246.170197 2343.030029 327.264801 1543.719971 328.212189 160188.859375 355.07019 1952.400024 355.259705 4298.580078 373.269592 2240.110107 427.316986 3558.129883 428.264313 19387.949219 455.311615 57432.570312 473.322388 3295.300049 527.36908 3771.909912 555.363586 119673.992188 654.467407 1782.609985 682.462524 45828.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013936418 PEPMASS=657.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 INCHIAUX=MIZMDSVSLSIMSC-VYLWARHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936418 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936418 SCANS=2637 40.8811 777.75 41.183102 1317.380005 41.231701 1174.839966 41.328499 1153.410034 41.494801 1185.640015 43.794201 344.519989 43.9902 1098.069946 44.538502 1290.52002 44.639198 1051.569946 44.891399 1144.310059 45.125099 493.869995 48.0938 1118.839966 51.002602 1298.880005 51.033699 334.790009 51.2174 1264.890015 51.692501 1389.449951 52.806499 1406.189941 52.9151 1006.859985 52.917 10887.580078 52.918598 24709.619141 52.919998 10544.610352 52.921501 1685.130005 55.552502 1258.819946 59.636002 345.769989 65.874802 1224.75 67.341599 369.429993 67.466599 620.869995 68.257401 992.47998 69.110802 1647.199951 69.243202 623.169983 71.491402 745.080017 79.328003 1670.819946 81.619003 1171.810059 83.097099 1331.189941 83.103401 1279.859985 83.258102 1041.339966 84.972801 1739.98999 94.561501 2041.97998 96.0383 731.47998 108.403503 1455.75 108.456299 1214.829956 109.093498 1120.180054 112.1698 787.400024 113.654701 2250.600098 115.621902 1589.02002 119.217003 1900.560059 135.379807 757.909973 135.759003 1344.119995 145.150894 333.809998 146.3974 1516.069946 147.716202 1257.650024 148.255295 1498.160034 148.553497 1400.829956 152.029999 649.109985 154.661301 3035.22998 154.677597 6192.290039 158.064896 1302.140015 161.3414 552.099976 163.358902 1334.319946 169.015396 323.470001 171.7491 1589.949951 181.132996 1221.880005 183.588394 920.22998 186.1492 1392.420044 187.083099 822.940002 196.133102 395823.40625 197.136902 1840.819946 198.138504 434.920013 210.149094 1463.800049 211.152496 1433.349976 214.143707 109608.726562 215.147293 406.910004 230.111496 1329.719971 276.895905 1088.410034 277.985291 1066.300049 327.978607 1298.22998 331.805908 2291.290039 382.473511 1427.709961 456.239502 1683.150024 506.724487 1381.859985 516.055725 2165.679932 548.538879 1537.26001 587.061584 1731.640015 617.676514 621.640015 640.41748 35385.539062 658.437195 531.309998 END IONS BEGIN IONS TITLE=CCMSLIB00013936419 PEPMASS=657.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 INCHIAUX=MIZMDSVSLSIMSC-VYLWARHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936419 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936419 SCANS=2638 40.256599 438.109985 52.917301 13615.290039 52.919201 17637.150391 52.920601 1111.069946 57.069801 374.410004 79.451599 492.420013 83.0495 537.97998 86.096199 138929.375 86.102402 839.859985 89.059601 542.299988 100.111702 611.830017 122.063797 403.309998 131.5168 426.679993 132.101898 723.409973 154.661407 2302.629883 154.678207 2580.969971 166.086105 1919.98999 168.138107 19871.570312 186.148697 75054.609375 196.133102 1243457.75 196.814804 535.76001 197.136795 3293.02002 198.139008 776.969971 210.149002 1374.0 211.151993 1198.890015 214.1436 559300.125 215.147095 1034.060059 229.163605 391.799988 229.661301 520.179993 232.154495 3604.469971 249.588898 569.400024 254.5186 472.290009 260.335785 459.070007 268.191711 957.219971 272.186401 519.200012 286.520905 399.25 296.183685 530.51001 299.230286 649.030029 312.815613 395.660004 314.196289 28477.859375 327.226288 534.25 405.803314 540.200012 414.244995 1557.569946 425.444794 449.779999 427.279602 7183.27002 441.622498 392.579987 446.475403 386.109985 527.330017 1050.47998 585.735474 387.269989 665.75647 586.799988 END IONS BEGIN IONS TITLE=CCMSLIB00013936420 PEPMASS=657.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 INCHIAUX=MIZMDSVSLSIMSC-VYLWARHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936420 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936420 SCANS=2639 52.917198 11016.75 52.919102 25156.580078 55.0541 9792.30957 69.069801 3192.179932 71.0728 2694.389893 73.064796 7542.689941 83.049004 5823.0 84.080597 17620.699219 86.096199 1027085.625 87.0998 1746.22998 100.112099 2831.909912 101.059502 3915.959961 101.115402 1261.319946 108.080704 1978.51001 111.116798 1281.640015 112.0756 3863.040039 132.1017 9128.900391 145.122299 3747.290039 152.143402 3910.610107 154.661301 3106.98999 154.677795 3194.199951 166.086304 6608.799805 168.138107 35225.53125 181.109604 6439.470215 186.148697 205581.8125 196.133102 720287.9375 214.1436 407690.90625 232.154297 3714.030029 314.196198 74701.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013936421 PEPMASS=657.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 INCHIAUX=MIZMDSVSLSIMSC-VYLWARHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936421 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936421 SCANS=2640 42.033798 6414.5 44.0494 690.200012 52.915699 560.75 52.9174 12780.709961 52.918499 9869.049805 52.9198 8355.469727 55.051498 1386.420044 55.0541 38605.140625 56.0494 3511.51001 69.069801 7252.990234 70.065002 4733.600098 71.0728 14310.389648 73.064697 20150.060547 73.461502 387.450012 78.022697 455.850006 83.049004 9733.219727 84.080597 46436.390625 85.8993 1514.609985 86.090897 488.920013 86.096199 1865981.625 86.294296 1195.609985 87.099503 3122.72998 89.212303 571.140015 90.323898 415.640015 95.930496 388.48999 100.1119 4219.560059 101.059502 4445.689941 101.115303 1542.199951 108.080704 9939.919922 109.0886 3534.77002 109.101196 4532.419922 110.0961 4126.890137 111.116997 1401.300049 112.0756 7950.350098 114.091003 2204.879883 119.481903 486.690002 130.086502 1607.920044 132.101807 5603.509766 137.095993 1230.160034 147.662704 1130.27002 147.674606 6047.299805 147.700104 6616.799805 147.712402 1858.219971 152.143295 6340.290039 154.661606 2366.48999 154.678207 1432.800049 163.829605 411.269989 166.086197 24860.480469 168.138107 15892.139648 176.8918 500.579987 181.109695 14234.389648 186.148804 146592.9375 191.266296 553.859985 191.553101 504.839996 196.133194 221722.296875 214.143707 128077.34375 262.251587 567.580017 278.332092 404.450012 314.195587 4163.5 359.331512 526.440002 392.237213 483.579987 578.176697 572.099976 END IONS BEGIN IONS TITLE=CCMSLIB00013936422 PEPMASS=657.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 INCHIAUX=MIZMDSVSLSIMSC-VYLWARHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936422 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936422 SCANS=2641 41.038502 1927.359985 42.0336 17055.779297 44.0494 2900.570068 51.642502 566.039978 52.9175 9123.769531 52.9193 9080.450195 53.038502 1004.179993 55.054001 85037.039062 56.049301 7667.589844 59.136002 651.330017 69.033401 2006.680054 69.069603 6783.799805 70.064903 13267.099609 70.885002 576.570007 71.069 564.01001 71.072701 36108.761719 73.064499 30195.310547 83.048897 11501.509766 84.076103 1054.719971 84.080498 64693.449219 85.899498 2377.320068 86.0961 2304323.75 86.293503 2092.120117 87.099503 3302.199951 90.122498 614.72998 100.111801 4854.540039 101.059402 3805.790039 101.115097 1451.589966 108.080498 16564.939453 109.0886 2424.629883 109.100998 4650.839844 109.533897 520.880005 110.096199 2785.810059 112.0755 7624.700195 114.091202 1796.310059 138.091202 4813.720215 147.6642 7274.220215 147.675201 17790.25 147.697693 13981.959961 147.707199 10598.80957 147.714706 1624.150024 152.143005 2055.050049 154.661896 1744.430054 154.677994 2520.439941 166.086197 52846.101562 168.138107 4994.290039 181.109695 11540.679688 186.148804 39236.289062 190.926193 565.159973 196.133194 52438.179688 214.143799 11717.589844 241.996994 596.140015 270.953094 519.419983 282.054596 736.630005 348.397186 471.619995 391.011688 537.01001 455.401703 479.619995 477.6297 576.169983 535.415283 463.880005 546.168213 561.890015 565.614014 496.350006 END IONS BEGIN IONS TITLE=CCMSLIB00013936423 PEPMASS=657.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 INCHIAUX=MIZMDSVSLSIMSC-VYLWARHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936423 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936423 SCANS=2642 41.038399 5507.700195 42.0336 49473.621094 44.049301 11551.830078 52.915699 1696.199951 52.917099 12716.889648 52.918499 17004.669922 52.919899 10741.719727 52.921101 2055.300049 53.038399 6543.580078 55.054001 286040.5 55.057201 2070.699951 56.049198 24240.369141 69.033203 19958.039062 69.069603 9269.980469 70.064903 48207.300781 71.072701 125816.882812 73.064499 67254.46875 83.048897 21952.099609 84.080498 99706.992188 85.899101 4221.180176 86.0961 3925619.25 86.293999 5247.779785 87.099503 5486.640137 100.111801 6007.419922 101.115402 1703.52002 108.080498 33083.640625 109.1008 2467.379883 110.096199 1885.689941 112.075401 10047.519531 138.091095 24443.320312 147.696793 1651.73999 154.661606 3688.899902 166.086105 110900.632812 181.109604 5889.830078 186.149002 5149.959961 196.132904 10478.169922 565.844788 1571.329956 END IONS BEGIN IONS TITLE=CCMSLIB00013936424 PEPMASS=657.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Enniatin B_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 INCHIAUX=MIZMDSVSLSIMSC-VYLWARHZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936424 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936424 SCANS=2643 71.072701 56688.121094 73.064796 42682.0 84.080597 90531.460938 86.096199 4331494.5 166.086197 119952.75 168.138199 99425.382812 181.109695 40796.28125 186.148895 738157.5625 196.133194 3911493.0 214.143799 2523592.75 314.196594 827284.75 414.248901 97042.773438 427.280701 363702.90625 527.333008 636782.6875 640.416199 242855.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013936425 PEPMASS=671.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B1_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 INCHIAUX=UQCSETXJXJTMKO-UMURLBKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936425 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936425 SCANS=2644 40.090599 521.169983 40.232498 577.700012 41.378601 618.01001 42.119499 81.160004 43.811901 577.47998 45.6814 107.709999 47.110401 636.669983 49.226799 226.910004 49.629501 623.059998 49.938599 439.519989 50.234402 616.330017 50.6604 581.950012 50.944599 91.809998 51.249802 646.52002 52.9151 1037.119995 52.9174 20385.470703 52.918701 10482.889648 52.9198 10012.580078 52.9212 1227.630005 53.310902 294.299988 54.858898 565.75 55.136002 565.440002 56.7355 565.47998 57.805199 281.25 58.622898 751.590027 60.065701 390.579987 60.205799 77.519997 61.936901 595.75 64.621597 744.429993 65.707703 383.899994 65.9291 77.849998 66.4105 240.809998 67.507896 242.410004 68.790199 355.399994 69.083 91.209999 72.4571 755.140015 72.726898 461.209991 75.951103 340.320007 82.357498 374.649994 85.168999 543.409973 86.096298 969.440002 87.0961 547.73999 89.059502 528.450012 89.170403 651.580017 89.574997 678.440002 93.399498 418.350006 95.127701 658.650024 95.457802 607.390015 96.496803 590.01001 98.869698 394.420013 105.437103 758.409973 111.126099 255.610001 111.746902 715.52002 112.141502 74.75 113.959702 100.690002 114.224701 405.429993 116.509903 497.220001 117.517303 258.130005 117.761902 97.25 119.140404 236.529999 122.647301 835.820007 123.6689 378.429993 124.844803 605.340027 129.945694 574.140015 131.106705 294.980011 136.939606 94.629997 139.419006 138.990005 139.495895 266.470001 140.716797 88.279999 146.977203 631.880005 147.612305 94.57 150.167007 88.779999 154.661697 4350.180176 154.678299 4956.100098 158.878403 647.869995 162.239105 652.51001 163.036194 685.869995 164.150101 685.210022 169.160202 580.330017 171.062302 293.709991 177.233307 95.230003 179.076996 468.880005 180.8703 538.809998 186.149597 751.359985 187.725296 89.639999 196.132996 122598.929688 197.136703 409.100006 200.751099 97.470001 201.147095 390.709991 210.126801 1214.410034 210.148697 96701.367188 211.1521 1470.130005 212.154694 514.049988 214.1436 38114.640625 215.815994 397.5 217.911194 95.080002 219.107498 104.239998 222.036194 621.789978 222.422607 653.409973 228.159393 16347.610352 229.162903 261.209991 232.486603 90.489998 233.960602 264.700012 235.244293 95.769997 239.550995 118.650002 245.520706 284.730011 248.754501 806.26001 257.247314 339.890015 258.566711 97.269997 279.742493 378.820007 293.521515 684.570007 295.245911 691.219971 304.352112 584.919983 306.145203 98.080002 320.37561 73.589996 333.246094 254.050003 338.767792 405.269989 342.434204 433.380005 344.202698 122.540001 346.921814 300.700012 363.970398 428.140015 371.763489 107.809998 387.265411 76.959999 391.44101 705.280029 395.802887 837.75 408.898193 97.910004 408.982391 494.709991 438.590302 276.170013 443.458191 128.330002 507.809601 99.68 518.134277 749.619995 523.397278 73.970001 541.977112 716.140015 574.636902 307.429993 587.771973 74.459999 592.452393 114.730003 595.755615 75.870003 632.02478 802.960022 646.500488 442.299988 654.432617 11067.570312 673.599976 807.75 676.955017 74.489998 END IONS BEGIN IONS TITLE=CCMSLIB00013936426 PEPMASS=671.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B1_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 INCHIAUX=UQCSETXJXJTMKO-UMURLBKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936426 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936426 SCANS=2645 42.032398 83.360001 42.034199 175.869995 42.633099 165.850006 43.0541 113.449997 43.842602 165.869995 44.5154 172.259995 45.033298 315.899994 45.097801 105.169998 45.543701 85.150002 46.727402 192.789993 52.915298 491.700012 52.9165 4738.580078 52.917999 10858.69043 52.9188 79.889999 52.9198 9164.519531 52.921101 900.849976 52.922401 92.410004 53.250099 143.630005 53.784 175.020004 54.551601 93.779999 54.773499 128.029999 56.392799 94.790001 57.069599 627.799988 59.049 78.279999 60.167599 191.25 62.791401 94.940002 63.294399 140.369995 64.151604 138.990005 64.598198 101.25 65.607597 179.740005 65.719002 139.270004 69.034103 226.919998 69.389801 162.130005 70.847397 132.880005 71.023399 88.07 71.085197 444.959991 72.181 147.720001 73.065201 91.410004 74.877502 194.779999 78.055801 171.360001 79.012001 176.619995 80.643997 198.809998 81.742996 171.089996 84.782997 89.150002 85.101402 91.620003 86.090897 394.170013 86.096199 45044.929688 86.102303 354.01001 87.4133 200.839996 89.059303 1586.959961 97.417198 169.910004 100.105202 549.419983 100.1119 28864.910156 100.300301 181.470001 101.115501 240.800003 102.258102 184.080002 107.654198 161.509995 110.908798 227.929993 117.168602 166.559998 118.366402 142.949997 119.480598 151.429993 122.800102 137.910004 122.9394 152.0 126.091202 537.840027 128.457108 91.739998 132.101501 313.929993 133.362793 168.259995 144.313797 160.669998 146.979401 91.900002 150.193207 121.260002 154.661407 3217.899902 154.677994 2470.040039 160.9673 99.099998 166.086395 488.390015 168.138 5682.310059 173.200302 100.139999 182.153595 2041.130005 186.148697 24207.039062 196.133102 388370.125 197.136902 464.399994 198.139099 106.629997 200.164505 13736.519531 201.676895 125.220001 203.556503 126.400002 208.319595 214.550003 210.148697 217743.96875 211.152603 1348.390015 212.155197 459.950012 214.1436 168615.625 215.147705 211.070007 216.473007 229.360001 218.907196 161.270004 228.159393 77815.101562 229.163498 434.779999 230.166504 131.630005 232.154297 690.929993 246.588501 113.779999 253.324402 90.879997 282.203308 112.339996 296.611908 108.07 314.196106 10363.209961 328.212006 2587.939941 341.243286 344.170013 342.958405 105.089996 351.408905 98.760002 359.434601 117.139999 367.376801 182.940002 383.065887 198.759995 414.249908 101.839996 420.969391 97.620003 427.282501 748.650024 441.295898 1198.130005 450.890289 240.070007 454.356598 92.169998 457.305298 148.160004 488.054993 260.029999 502.393494 94.68 537.735291 170.690002 541.351318 231.970001 625.286621 193.470001 637.054688 145.820007 660.491089 203.309998 661.1521 98.07 END IONS BEGIN IONS TITLE=CCMSLIB00013936427 PEPMASS=671.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B1_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 INCHIAUX=UQCSETXJXJTMKO-UMURLBKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936427 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936427 SCANS=2646 44.0494 958.26001 52.915699 706.940002 52.9175 15097.370117 52.918598 12354.660156 52.919701 9820.05957 55.0541 3741.360107 57.069698 786.02002 69.069702 3050.580078 70.064903 504.23999 71.072701 1243.189941 73.046501 545.059998 73.064697 3852.149902 83.048897 2200.47998 84.080597 5443.189941 86.096199 327799.4375 89.059402 658.869995 98.096298 3341.02002 100.1119 198391.4375 101.0597 1762.76001 101.115196 1403.01001 111.1166 640.330017 112.0755 753.369995 126.0914 1756.140015 130.085907 547.049988 132.1017 2478.300049 145.122192 2208.050049 146.117905 553.179993 152.143204 984.679993 154.661102 2956.860107 154.678406 1993.869995 166.086197 4247.02002 168.138107 10203.620117 181.109894 2639.209961 182.1539 3872.100098 186.148804 63887.308594 196.133194 213471.484375 200.164398 33311.03125 210.148804 102916.507812 214.143707 127618.867188 228.159393 45046.398438 232.154297 492.440002 314.196411 24172.679688 328.212189 6356.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013936428 PEPMASS=671.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B1_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 INCHIAUX=UQCSETXJXJTMKO-UMURLBKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936428 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936428 SCANS=2647 41.038601 847.669983 42.033699 3301.449951 44.049301 3989.840088 45.033298 465.720001 52.917198 12971.669922 52.918701 16419.460938 52.9198 7887.609863 52.920799 372.769989 55.0541 13969.799805 56.049301 1406.060059 57.069698 658.02002 58.064899 2062.72998 69.069603 8814.509766 70.065002 2880.820068 71.0728 5624.689941 72.080498 422.660004 73.0466 725.669983 73.064598 9067.089844 83.048897 4306.379883 84.075996 378.769989 84.080597 14710.620117 85.8993 537.150024 86.090897 292.470001 86.096199 607449.625 86.293999 660.169983 87.099503 747.559998 98.096199 7705.560059 100.105003 289.410004 100.1119 325742.6875 101.059502 2325.639893 101.115303 1788.160034 108.080597 3078.560059 109.088501 1106.030029 109.100998 1016.950012 110.096199 1161.949951 111.116203 456.829987 112.0756 2050.399902 114.091103 678.190002 123.116302 314.920013 126.054802 411.649994 126.091202 1422.98999 130.086105 252.770004 132.101807 1517.089966 146.118103 259.470001 152.143295 1597.530029 154.661301 2836.669922 154.678207 2497.73999 166.086197 17925.679688 166.158401 495.309998 168.101501 303.429993 168.138306 4374.240234 180.102402 370.290009 181.109695 5158.319824 182.1539 1216.569946 186.148895 47055.871094 195.125595 511.470001 196.133194 65739.726562 200.164597 17462.519531 200.183899 256.309998 210.148895 28589.220703 210.169907 459.619995 214.143799 39987.578125 214.166901 384.809998 228.159607 9766.730469 314.196686 756.23999 324.765594 250.050003 END IONS BEGIN IONS TITLE=CCMSLIB00013936429 PEPMASS=671.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B1_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 INCHIAUX=UQCSETXJXJTMKO-UMURLBKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936429 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936429 SCANS=2648 40.330799 151.419998 41.038399 2441.939941 41.258099 145.990005 42.0336 6936.859863 42.877399 176.330002 44.049301 7217.450195 44.0513 172.729996 44.721901 167.039993 45.033298 426.549988 49.892601 135.809998 51.265701 140.050003 51.970001 143.229996 52.917099 9898.30957 52.918098 10910.480469 52.9193 16443.119141 52.920399 1592.069946 52.922401 172.740005 53.038502 363.98999 53.8018 141.240005 55.054001 26360.439453 55.385799 180.070007 56.049301 2752.129883 57.069698 740.690002 58.064899 3988.110107 66.4291 137.660004 66.753601 162.639999 67.0541 565.299988 69.033302 1542.27002 69.066399 210.149994 69.069603 13179.709961 70.064903 6010.879883 71.069 144.160004 71.072701 11641.55957 72.080498 1368.300049 73.0466 511.790009 73.0606 130.970001 73.064499 12118.700195 73.273903 160.279999 77.839302 140.289993 80.528702 134.460007 81.069504 145.369995 82.065002 473.859985 83.048897 4269.419922 84.075798 439.75 84.080498 17060.900391 84.103897 146.149994 84.2192 172.070007 85.8992 1128.0 86.090897 403.170013 86.0961 626225.75 86.293701 878.380005 87.099503 698.48999 88.671501 183.830002 95.715698 165.240005 98.096199 7574.029785 98.102898 322.540009 100.104897 291.440002 100.111801 305961.21875 101.0597 616.549988 101.115196 1605.52002 108.080498 4913.140137 109.088402 397.450012 109.101097 1096.390015 110.096298 660.429993 112.0755 2125.02002 114.091499 532.619995 122.096397 446.769989 126.054497 468.459991 126.091301 782.570007 130.162903 170.029999 132.100494 205.539993 138.091003 2534.800049 148.507996 183.639999 152.143494 196.830002 154.661194 2506.870117 154.678299 2446.100098 166.071106 361.459991 166.086197 29435.740234 166.630493 205.240005 168.138397 1064.670044 180.101807 266.649994 181.109604 3085.76001 186.148697 9829.55957 186.234497 165.679993 193.090302 192.110001 196.133194 13725.360352 200.164703 2926.340088 210.148895 4713.819824 213.456604 162.479996 214.143997 2581.389893 228.158997 269.779999 327.182587 157.860001 392.613892 156.919998 419.104614 165.440002 432.646606 190.679993 471.173096 201.830002 515.789795 149.039993 531.732178 206.949997 535.93689 155.199997 END IONS BEGIN IONS TITLE=CCMSLIB00013936430 PEPMASS=671.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Enniatin B1_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 INCHIAUX=UQCSETXJXJTMKO-UMURLBKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936430 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936430 SCANS=2649 40.5424 179.020004 41.038399 3732.590088 42.0336 9525.650391 44.049198 12628.80957 45.033401 367.589996 47.405602 210.070007 52.9175 19279.789062 52.9189 12888.959961 52.919998 8038.640137 52.921398 336.880005 53.0383 1169.920044 55.053902 41069.128906 56.049198 4392.970215 56.052101 162.199997 57.056999 162.580002 57.069698 1044.310059 58.064899 7354.540039 67.053802 335.940002 68.323502 207.830002 69.033203 5650.660156 69.065804 210.919998 69.069504 17955.380859 69.916702 215.300003 70.064796 10482.169922 71.069 528.969971 71.072601 21487.349609 72.080498 2251.669922 73.0467 383.859985 73.064499 12864.070312 82.064796 268.829987 83.048798 3639.850098 84.080498 12508.070312 85.8993 632.47998 86.0961 524277.25 86.293503 363.799988 87.099403 559.650024 87.2836 187.320007 88.892303 183.369995 97.064598 191.669998 98.0961 3773.800049 100.111801 223836.328125 101.115097 1090.839966 103.390404 182.860001 108.080498 4746.959961 109.0886 313.019989 109.100899 186.119995 112.0756 935.169983 114.091202 256.480011 122.096199 739.659973 126.055199 295.279999 126.090797 368.329987 138.091095 5481.22998 142.339096 191.520004 151.891006 178.419998 154.661194 2268.76001 154.678406 2654.620117 166.086105 24908.740234 168.343903 167.589996 180.1017 268.980011 181.109802 322.230011 186.149002 862.23999 196.133102 1029.130005 215.710205 213.880005 233.225601 161.449997 233.595901 163.259995 283.880096 246.539993 355.040314 165.089996 375.159088 159.369995 429.807404 205.139999 505.494598 237.050003 603.343079 210.119995 END IONS BEGIN IONS TITLE=CCMSLIB00013936431 PEPMASS=671.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Enniatin B1_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C INCHI=InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 INCHIAUX=UQCSETXJXJTMKO-UMURLBKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936431 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936431 SCANS=2650 69.069603 6150.720215 70.064903 5326.930176 71.072701 8221.150391 73.064697 6790.149902 83.048897 3610.469971 84.080498 11676.490234 86.0961 536680.5 98.096199 5612.830078 100.111801 303449.96875 101.059502 1993.829956 101.115402 2211.550049 108.080597 3403.320068 112.0755 1997.920044 126.091202 2344.040039 132.101501 1970.119995 138.091095 2210.149902 145.122101 2500.02002 147.663406 14105.94043 147.674606 38946.53125 147.696594 24930.880859 147.704605 22199.669922 147.712296 10996.120117 166.086105 29728.189453 168.138107 11492.049805 181.109604 5751.72998 182.153793 4909.350098 186.148697 92282.90625 196.133102 508339.875 200.164398 50303.390625 210.148697 300717.6875 211.152496 2240.439941 214.1436 318574.5 228.159393 146174.1875 232.154404 2382.659912 314.196411 116194.59375 328.212189 41279.601562 341.243408 2886.620117 359.254486 2310.879883 413.30191 2451.459961 414.248505 14403.870117 427.280487 26358.189453 428.264191 4824.290039 441.29599 40288.949219 499.337585 2161.310059 513.35437 2213.679932 527.33252 52004.011719 541.348083 71583.398438 626.437195 3416.860107 654.42981 46923.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013936432 PEPMASS=305.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vicine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=NC(=N)N1 INCHI=InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 INCHIAUX=KGNGTSCIQCLKEH-SYCVNHKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936432 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936432 SCANS=2651 52.917999 11988.160156 52.918999 5780.72998 143.056 421882.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013936433 PEPMASS=305.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vicine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=NC(=N)N1 INCHI=InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 INCHIAUX=KGNGTSCIQCLKEH-SYCVNHKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936433 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936433 SCANS=2652 52.919399 5610.439941 85.028 4966.799805 143.056107 389957.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013936434 PEPMASS=305.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vicine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=NC(=N)N1 INCHI=InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 INCHIAUX=KGNGTSCIQCLKEH-SYCVNHKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936434 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936434 SCANS=2653 45.044498 10051.849609 52.918999 10795.730469 85.028297 7022.600098 87.0662 11213.669922 143.056107 307279.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013936435 PEPMASS=305.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vicine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=NC(=N)N1 INCHI=InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 INCHIAUX=KGNGTSCIQCLKEH-SYCVNHKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936435 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936435 SCANS=2654 45.044701 35464.28125 52.917599 9328.290039 52.9188 10431.620117 52.919998 4609.209961 85.028603 3876.570068 87.066498 21864.810547 143.056702 159838.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013936436 PEPMASS=305.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vicine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=NC(=N)N1 INCHI=InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 INCHIAUX=KGNGTSCIQCLKEH-SYCVNHKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936436 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936436 SCANS=2655 43.028801 4205.870117 45.044399 46944.171875 52.917801 16861.339844 52.9189 6657.450195 52.919601 3640.409912 87.066101 12371.379883 143.056 40117.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013936437 PEPMASS=305.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vicine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=NC(=N)N1 INCHI=InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 INCHIAUX=KGNGTSCIQCLKEH-SYCVNHKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936437 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936437 SCANS=2656 43.029202 3545.5 45.044701 43038.460938 52.917099 6324.629883 52.918301 17223.900391 52.9202 5716.700195 83.024002 2850.800049 87.066399 5325.720215 143.057098 7799.220215 END IONS BEGIN IONS TITLE=CCMSLIB00013936438 PEPMASS=305.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Vicine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=NC(=N)N1 INCHI=InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 INCHIAUX=KGNGTSCIQCLKEH-SYCVNHKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936438 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936438 SCANS=2657 87.0662 11842.700195 143.056107 110017.3125 147.6689 9539.669922 147.679092 14947.959961 147.699203 10538.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013936439 PEPMASS=152.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halostachine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(O)C1=CC=CC=C1 INCHI=InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3 INCHIAUX=ZCTYHONEGJTYQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936439 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936439 SCANS=2658 42.033798 19686.509766 43.0177 66972.953125 52.9175 6516.209961 52.918499 6618.72998 52.919601 4064.070068 56.049301 5387.290039 65.038399 20651.330078 82.064903 15040.339844 91.054199 20724.320312 92.049202 45112.558594 93.033203 4645.379883 93.069702 61719.109375 103.0541 11683.879883 105.062401 3824.310059 105.069702 190771.8125 107.048897 5761.350098 109.0522 2468.459961 110.059898 3982857.25 111.0439 103676.007812 117.069801 28227.599609 118.065002 12576.129883 119.072899 643472.25 121.064796 9063.219727 132.080307 3577.649902 133.089005 1575.670044 133.712494 2923.169922 134.059906 85753.328125 134.096405 5207981.5 134.480392 2096.870117 135.099899 6090.200195 152.070602 3307823.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936440 PEPMASS=152.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halostachine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(O)C1=CC=CC=C1 INCHI=InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3 INCHIAUX=ZCTYHONEGJTYQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936440 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936440 SCANS=2659 42.0336 163170.84375 43.017601 249656.421875 65.0383 197807.453125 82.064796 112289.90625 91.054001 115882.289062 92.049202 300689.25 93.033203 275387.5625 93.069603 150442.1875 103.054001 77480.5 105.069702 424699.8125 110.059799 4508057.5 111.0439 461791.15625 118.065002 188874.65625 119.0728 2145021.25 134.059906 81517.273438 134.096405 1913103.375 152.070602 392864.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013936441 PEPMASS=152.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Halostachine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(O)C1=CC=CC=C1 INCHI=InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3 INCHIAUX=ZCTYHONEGJTYQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936441 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936441 SCANS=2660 42.0336 160904.1875 43.0177 361914.125 50.0149 89804.851562 51.022701 212612.25 63.022701 45028.800781 65.0383 964395.375 67.041397 44109.238281 77.0383 62941.890625 80.049202 75068.3125 91.054001 630218.125 92.049202 81472.59375 93.057098 82482.4375 95.048897 217521.234375 103.054001 51439.539062 104.049301 90631.539062 105.044601 44534.300781 109.052101 60047.148438 110.059799 68344.023438 111.0439 123979.820312 117.057098 49632.148438 118.065002 511219.0625 119.0728 134989.625 END IONS BEGIN IONS TITLE=CCMSLIB00013936442 PEPMASS=152.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halostachine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(O)C1=CC=CC=C1 INCHI=InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3 INCHIAUX=ZCTYHONEGJTYQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936442 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936442 SCANS=2661 42.0336 248528.375 43.0177 392627.46875 65.038399 917280.0 79.054001 66386.203125 82.064903 185099.3125 91.054001 418687.34375 92.049301 502168.71875 93.033302 470032.40625 93.057098 63167.359375 93.069702 87371.398438 95.048897 90373.34375 103.054001 162462.0 104.049301 63302.03125 105.069702 274485.71875 109.052002 83700.53125 110.059898 2029021.75 111.0439 777844.5 118.065002 871407.3125 119.0728 1828021.0 121.039497 55696.53125 134.096298 316335.375 END IONS BEGIN IONS TITLE=CCMSLIB00013936443 PEPMASS=152.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halostachine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(O)C1=CC=CC=C1 INCHI=InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3 INCHIAUX=ZCTYHONEGJTYQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936443 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936443 SCANS=2662 42.033699 247588.4375 43.0177 477119.21875 65.038399 1639829.125 67.041397 57520.320312 77.038399 63758.78125 79.054001 77674.9375 80.049202 46018.121094 82.064903 115840.359375 91.054001 800752.0625 92.049301 333995.71875 92.061798 62248.039062 93.033302 259623.46875 93.057098 130054.15625 95.048897 212305.953125 103.054001 155013.953125 104.049301 163863.6875 105.069702 95123.632812 109.052002 142480.140625 110.059898 499287.65625 111.0439 486140.15625 118.065002 1315364.75 119.0728 724816.5625 121.039497 54533.191406 END IONS BEGIN IONS TITLE=CCMSLIB00013936444 PEPMASS=152.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halostachine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(O)C1=CC=CC=C1 INCHI=InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3 INCHIAUX=ZCTYHONEGJTYQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936444 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936444 SCANS=2663 42.0336 232241.578125 43.0177 508143.125 51.0228 45382.78125 56.049301 39011.839844 65.0383 1729221.875 67.041397 74248.65625 77.0383 118726.429688 79.054001 52987.789062 80.049202 71868.476562 82.064903 46074.628906 91.054001 1095430.25 92.049202 133970.796875 92.061798 46946.851562 93.033203 78520.0625 93.057098 163948.359375 95.048897 317431.375 103.054001 92584.6875 104.049301 201692.453125 105.044502 67672.507812 109.052002 145983.265625 110.059799 91955.0 111.0439 173599.125 117.057098 69595.046875 118.065002 1047483.8125 119.0728 184808.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013936445 PEPMASS=152.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halostachine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNCC(O)C1=CC=CC=C1 INCHI=InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3 INCHIAUX=ZCTYHONEGJTYQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936445 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936445 SCANS=2664 42.0336 209014.265625 43.0177 489112.03125 51.022701 123950.921875 56.049301 44495.300781 65.0383 1395995.0 67.041397 70000.960938 77.0383 144080.96875 80.049202 120148.671875 91.054001 1138476.125 92.049202 52272.589844 93.057098 135286.40625 95.048897 367147.3125 103.054001 52767.101562 104.049301 145631.515625 105.044502 75624.796875 109.052002 93491.328125 111.0439 40462.148438 117.057098 110400.609375 118.065002 529958.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936446 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ephedrine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H](C)[C@H](O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 INCHIAUX=KWGRBVOPPLSCSI-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936446 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936446 SCANS=2665 42.033901 922.119995 43.0177 2276.129883 46.064899 19486.5 52.9175 5000.990234 52.918201 5507.459961 52.9189 4190.259766 52.919601 3682.209961 56.049301 21976.169922 57.033298 9856.860352 58.064899 886.27002 70.064903 19380.259766 91.0541 14586.299805 93.069603 11831.150391 95.048897 1231.680054 103.054001 3702.330078 107.0495 309.839996 115.0541 12577.450195 117.061096 349.859985 117.069702 154630.875 118.086403 2230.169922 119.085403 1830.72998 120.080597 4577.169922 121.064598 709769.8125 121.074898 533.840027 121.395302 318.399994 122.0681 453.540009 132.080902 1630.27002 133.088501 107874.3125 135.080307 29427.789062 142.966705 817.929993 147.664993 268.859985 148.112 2277815.75 148.559402 1870.569946 149.115601 4143.149902 166.049698 25304.289062 166.086304 779.559998 166.108093 6264.629883 166.122604 156611.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013936447 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ephedrine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H](C)[C@H](O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 INCHIAUX=KWGRBVOPPLSCSI-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936447 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936447 SCANS=2666 42.033699 9265.709961 43.0177 22012.960938 44.049301 310.829987 46.064999 12398.019531 52.916801 383.040009 52.917599 677.840027 52.918499 2477.389893 52.9193 1386.569946 55.017799 715.599976 56.049301 87223.523438 57.0308 269.73999 57.033298 17114.339844 58.064899 1005.719971 70.061096 548.900024 70.064903 59871.828125 77.038399 4573.950195 79.0541 3015.669922 91.048103 822.280029 91.054001 101294.023438 91.060699 408.440002 92.061897 567.409973 93.063301 296.839996 93.069702 93257.140625 95.048897 18501.080078 103.054001 50362.890625 104.061996 2471.02002 105.044601 3506.639893 105.069801 2354.909912 107.085403 1410.069946 115.0541 156523.046875 116.061897 10153.179688 117.061203 861.840027 117.069702 462964.5625 117.0793 368.540009 118.065002 4449.529785 118.086098 7590.189941 119.085503 2726.280029 120.080704 6735.77002 121.064598 600260.8125 131.085495 885.5 132.080704 30631.859375 133.088501 429730.84375 135.0802 5660.959961 142.966599 274.589996 146.096497 824.349976 148.039307 3670.139893 148.112 865188.0 148.125198 342.279999 149.115097 567.690002 166.049805 8935.669922 166.122696 2571.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013936448 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ephedrine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H](C)[C@H](O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 INCHIAUX=KWGRBVOPPLSCSI-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936448 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936448 SCANS=2667 41.038502 617.280029 42.033699 19747.050781 43.0177 43413.761719 43.0541 363.98999 44.049301 1554.390015 46.064899 7756.359863 51.0229 1140.829956 52.917 311.589996 52.917702 6992.0 52.918598 5096.459961 52.919498 4049.449951 52.9202 708.320007 55.0177 1724.579956 56.046799 506.970001 56.049301 109472.78125 56.052101 277.160004 57.033298 11000.280273 58.064899 1293.280029 65.038498 1112.849976 67.041496 572.140015 70.061401 357.200012 70.064903 41060.449219 71.0728 847.950012 77.0383 26453.25 78.046097 529.809998 79.054001 5335.509766 83.929604 446.649994 91.048203 1317.959961 91.054001 340710.4375 91.0606 776.969971 92.061897 2726.300049 93.0634 311.390015 93.069603 121406.578125 95.042801 547.409973 95.048897 99729.203125 102.046204 1162.780029 103.054001 152168.9375 104.061897 26090.349609 105.037003 295.269989 105.044502 20280.730469 105.069702 9586.530273 106.065002 613.830017 106.0774 378.700012 107.072998 343.25 107.085297 339.570007 115.046204 571.419983 115.054001 391208.90625 116.061897 47938.191406 117.069702 305975.15625 118.065002 23696.660156 118.073898 282.25 118.086098 2691.23999 120.080704 2947.840088 121.064598 239734.96875 130.065002 2567.699951 131.073303 260.380005 132.080704 140067.5625 133.088501 390582.65625 133.100006 364.730011 146.095993 433.359985 147.665207 359.380005 147.673096 1154.52002 147.680405 260.859985 147.694504 1260.189941 147.703903 1160.849976 148.039307 3813.100098 148.112 133391.671875 148.125793 437.019989 END IONS BEGIN IONS TITLE=CCMSLIB00013936449 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ephedrine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H](C)[C@H](O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 INCHIAUX=KWGRBVOPPLSCSI-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936449 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936449 SCANS=2668 42.0336 25933.439453 43.0177 64730.171875 46.064899 5836.350098 51.0228 6287.939941 52.917702 8467.320312 52.918701 5892.069824 52.9198 3643.149902 56.049301 105577.84375 57.033298 5268.709961 65.038399 14930.280273 70.064903 14282.519531 77.0383 66896.53125 78.046204 7803.759766 79.054001 6569.379883 91.054001 549898.0625 93.069603 60437.089844 95.048897 233393.078125 102.046204 5946.839844 103.054001 171403.453125 104.061798 61727.121094 105.044502 47998.449219 105.069702 16331.339844 115.054001 424162.21875 116.061897 55652.460938 117.057297 15916.839844 117.069702 88425.390625 118.065002 39036.050781 121.064598 57122.960938 130.065002 12560.120117 132.080597 190198.4375 133.088501 140804.3125 148.112 10147.19043 END IONS BEGIN IONS TITLE=CCMSLIB00013936450 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ephedrine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H](C)[C@H](O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 INCHIAUX=KWGRBVOPPLSCSI-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936450 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936450 SCANS=2669 40.053299 363.839996 40.126701 344.850006 40.4795 406.320007 40.491001 290.950012 40.6045 347.269989 40.9907 334.640015 41.0312 313.359985 41.038399 4856.0 41.347099 354.700012 41.718399 370.190002 41.852402 372.73999 41.870499 294.829987 42.0336 57415.878906 42.086899 331.679993 42.376301 366.549988 42.514099 320.230011 43.0177 156507.953125 43.019901 589.890015 43.362499 340.799988 44.049301 1730.439941 44.292801 318.75 44.541 335.450012 44.559898 309.690002 44.866402 343.440002 44.897999 371.869995 45.1166 378.299988 45.737999 326.350006 45.762001 315.630005 46.068699 331.769989 46.389099 344.209991 46.643902 375.410004 46.849499 358.609985 46.900002 311.019989 47.245499 311.160004 47.3237 297.850006 48.037498 347.51001 48.972 336.829987 49.095798 331.070007 49.8153 394.529999 49.815899 389.119995 50.120399 348.670013 50.507401 344.290009 50.9272 315.160004 51.0228 3066.050049 51.2868 343.540009 51.728001 327.940002 51.8885 350.559998 52.570702 339.820007 52.917 404.940002 52.917702 8248.139648 52.918499 5886.200195 52.919399 5950.279785 52.9865 339.920013 53.2826 314.290009 53.8218 349.089996 53.823799 341.980011 54.033699 3238.699951 54.2616 451.429993 54.877102 300.970001 55.0415 2513.280029 55.1175 305.850006 55.232498 340.309998 55.313499 359.179993 55.434799 364.450012 55.9426 359.130005 55.990002 317.079987 56.046799 402.049988 56.049198 168760.5 56.052399 1092.0 56.817402 320.529999 56.940701 375.809998 57.033298 4609.759766 57.6894 359.859985 58.052299 367.029999 58.064899 2221.050049 58.077 456.140015 58.7906 362.309998 58.996799 378.950012 59.2463 321.730011 60.596199 357.369995 61.469398 329.829987 61.680302 357.660004 62.355301 337.160004 62.699402 428.529999 62.929501 339.820007 63.0229 1409.449951 63.7556 330.429993 63.956902 405.350006 64.947502 321.049988 65.035103 732.409973 65.038399 69806.820312 65.042397 676.52002 65.727699 399.339996 66.090401 316.579987 66.206902 344.100006 66.280296 368.179993 66.6008 349.320007 67.041496 1773.150024 67.115799 374.029999 67.819801 347.700012 68.018402 358.76001 68.870102 343.019989 70.064903 11040.240234 70.073303 342.070007 70.265503 375.149994 71.072701 5387.490234 72.466599 373.23999 73.1707 361.690002 74.666901 332.910004 74.949097 313.390015 75.645203 331.100006 76.694397 308.450012 77.0383 15044.110352 77.457497 356.779999 77.625397 368.660004 77.986099 409.670013 78.042198 363.079987 78.046204 45196.148438 78.889702 367.51001 79.054001 16457.890625 80.019798 369.459991 80.323502 343.660004 81.5886 368.48999 81.770103 359.579987 82.775398 363.76001 83.330101 376.410004 83.8396 347.920013 84.718399 416.660004 84.745201 313.980011 85.671898 356.309998 85.801598 381.579987 85.877502 347.309998 86.514 357.109985 86.911301 311.959991 87.0952 354.320007 88.046501 372.609985 88.484497 338.160004 89.038399 14091.599609 89.058601 399.579987 89.067398 376.940002 89.1147 371.670013 89.291801 313.25 89.769402 324.269989 90.046501 1835.599976 90.397697 352.420013 91.048103 1058.400024 91.054001 932495.9375 91.060699 788.469971 92.062103 2066.320068 92.171501 366.339996 93.069298 1115.050049 93.195297 341.850006 95.043404 792.090027 95.048897 51629.75 95.064301 348.140015 95.787201 348.779999 96.152298 394.290009 96.3545 386.799988 102.046097 3025.110107 102.849602 406.130005 103.054001 49580.460938 103.674599 424.540009 104.049698 1575.560059 104.054298 666.099976 104.061798 106245.039062 104.742798 371.23999 105.044502 8414.080078 105.069702 36060.441406 106.064903 3574.679932 106.664497 346.529999 107.111801 324.380005 107.274803 392.570007 108.681 401.51001 110.524696 346.380005 111.069504 393.450012 111.222801 311.149994 111.596001 376.619995 112.252899 382.910004 112.435204 391.799988 112.7509 357.549988 114.046204 364.23999 114.072998 374.73999 114.974403 398.829987 115.054001 676771.25 116.061798 59920.960938 117.003502 350.369995 117.048798 438.420013 117.057098 96698.976562 117.069702 29543.050781 117.4319 336.380005 118.065002 65558.117188 120.368698 379.839996 122.353897 381.820007 122.941498 426.359985 123.670097 326.470001 123.721802 323.089996 123.995598 364.829987 130.065002 50503.03125 131.0728 4383.27002 131.511398 389.420013 132.069504 740.929993 132.080597 240705.984375 132.091705 693.340027 133.088501 53450.691406 135.154694 402.690002 135.593506 363.98999 136.458496 389.899994 137.199905 379.5 139.7435 398.630005 139.798004 369.75 140.064804 357.649994 140.146103 391.5 141.0867 393.779999 142.388504 363.119995 143.030807 342.019989 145.356903 319.660004 148.391998 345.779999 148.407303 334.0 153.203995 323.299988 155.249603 345.040009 163.414703 364.350006 163.686096 411.429993 163.854797 389.880005 165.666595 397.720001 166.208694 353.359985 170.668594 361.25 171.618103 356.25 173.046494 351.950012 173.677505 375.279999 END IONS BEGIN IONS TITLE=CCMSLIB00013936451 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ephedrine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H](C)[C@H](O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 INCHIAUX=KWGRBVOPPLSCSI-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936451 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936451 SCANS=2670 40.1894 693.429993 40.5462 434.070007 40.708302 404.920013 40.8517 563.26001 40.928299 473.429993 41.025799 464.480011 41.038399 8200.150391 42.033699 77852.15625 42.5079 608.590027 43.0177 236514.65625 43.019798 913.340027 43.080898 507.109985 43.5961 453.790009 44.0494 6708.25 44.526299 522.330017 44.595501 611.22998 44.717098 561.289978 45.446899 452.859985 45.886902 461.420013 46.098999 581.380005 46.4991 497.570007 46.791302 557.590027 46.866901 494.170013 47.2542 552.0 47.934799 486.559998 48.736198 564.530029 49.021702 530.640015 50.015301 614.76001 50.4189 446.869995 51.022202 598.090027 51.0228 19901.169922 52.917099 2722.02002 52.9184 10567.730469 52.919601 5412.779785 52.967602 478.73999 53.071201 483.779999 54.033699 7978.180176 54.534801 453.320007 54.5928 468.929993 55.0415 2120.909912 55.778999 483.279999 56.049301 170449.828125 57.033401 1426.810059 57.5369 470.369995 57.617199 579.099976 58.064999 1747.209961 59.091801 551.25 59.312801 557.5 60.830101 528.98999 60.9608 481.290009 61.014999 506.369995 62.276501 475.529999 63.0228 11919.820312 64.619301 558.690002 65.035004 1237.72998 65.038399 219401.59375 66.011497 586.210022 67.041496 1336.97998 67.572197 483.839996 67.771103 519.98999 67.803802 525.900024 68.313202 505.220001 70.065002 10568.820312 71.072899 2489.219971 72.266602 563.48999 73.282204 483.829987 73.968803 570.159973 74.377502 529.080017 75.070503 458.179993 75.500603 550.159973 77.0383 35254.058594 77.042603 495.48999 77.231796 521.219971 77.257202 515.619995 78.041496 1102.890015 78.046204 89309.0625 79.0541 24484.640625 79.9683 663.849976 80.049599 623.289978 80.2472 455.549988 83.158302 578.369995 83.390404 527.919983 88.235603 528.619995 89.0336 630.200012 89.038399 62533.648438 90.046204 13470.349609 91.048103 3447.120117 91.054001 1085263.5 91.0606 996.23999 93.096802 571.210022 95.042801 2317.050049 95.048897 98301.03125 95.055 781.950012 95.360497 537.26001 95.848602 495.73999 96.387001 636.179993 96.875504 513.450012 97.348396 472.23999 99.075699 504.600006 100.727097 565.349976 101.188797 482.339996 102.046303 5964.819824 103.046402 661.710022 103.054001 110765.1875 103.8563 580.219971 104.0495 1252.22998 104.061897 69903.601562 105.044502 19748.580078 105.069702 34911.441406 105.3218 515.330017 106.064796 3249.929932 107.601601 496.959991 111.707802 500.720001 111.879501 486.25 114.0466 480.470001 115.046097 726.450012 115.054001 645639.6875 116.061996 30529.990234 116.828796 573.700012 117.048897 1250.02002 117.057098 185204.484375 117.068497 8839.959961 118.065002 43511.441406 118.084702 467.929993 118.519798 510.470001 118.682602 506.26001 120.352097 512.700012 120.627602 530.109985 121.400902 472.839996 123.327103 590.030029 124.191597 505.220001 130.065002 71166.890625 131.072693 8704.700195 132.080704 127341.742188 132.091797 1060.949951 133.088394 9803.0 135.7397 587.23999 139.005203 525.809998 142.406906 532.73999 145.239807 575.200012 147.025101 484.839996 152.546402 589.23999 153.211594 537.48999 156.887207 551.789978 157.726807 568.289978 162.1548 493.940002 165.743103 504.0 170.386795 496.23999 174.411407 613.570007 175.519897 480.420013 END IONS BEGIN IONS TITLE=CCMSLIB00013936452 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ephedrine_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H](C)[C@H](O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 INCHIAUX=KWGRBVOPPLSCSI-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936452 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936452 SCANS=2671 40.472099 673.659973 40.745098 551.48999 40.841 586.01001 41.025902 3927.129883 41.038502 11364.209961 41.231701 526.830017 42.032001 1427.640015 42.0336 72184.523438 43.0177 192408.203125 43.019798 789.77002 43.0984 513.799988 43.2728 522.590027 43.354198 568.320007 43.557598 576.01001 44.049301 10215.179688 44.073399 683.380005 44.387199 592.710022 44.517899 634.02002 46.534199 556.909973 46.827801 531.890015 46.9338 544.030029 47.128899 564.539978 47.538399 527.669983 47.777401 560.030029 49.041599 615.210022 49.195 492.339996 49.220901 512.179993 49.520401 540.179993 49.862701 531.219971 50.0149 26640.269531 50.135899 636.650024 50.559898 535.820007 50.779099 520.909973 51.020699 580.77002 51.022701 90822.320312 51.025398 574.330017 51.471901 618.359985 52.030602 752.039978 52.918098 6822.379883 52.919201 2713.26001 53.013599 665.169983 53.075199 565.359985 53.283001 542.840027 54.033699 5640.069824 54.085499 537.090027 54.27 575.359985 54.593102 598.909973 54.618599 622.380005 54.620399 526.72998 55.018002 535.47998 55.041401 1618.98999 55.109501 682.049988 55.243801 565.190002 55.475498 534.099976 55.9216 574.650024 56.049301 145414.4375 56.5616 549.27002 57.033401 2868.179932 58.064999 566.679993 58.759701 597.5 60.850899 582.299988 61.316799 633.809998 61.397701 570.51001 61.5886 615.059998 61.640499 537.400024 61.957802 550.320007 62.0149 10638.160156 62.284302 545.130005 63.022701 49144.140625 65.034897 779.059998 65.0383 189261.765625 65.277901 584.679993 65.3284 537.02002 67.263702 545.48999 67.402 575.369995 67.980698 565.73999 68.240303 530.659973 68.875099 547.23999 69.141998 573.859985 70.064903 12116.839844 70.585098 544.450012 71.0728 2629.699951 71.094597 520.299988 72.272697 537.929993 72.720299 565.299988 73.319901 538.090027 73.444099 524.52002 73.5308 513.52002 75.022797 851.02002 77.0383 28940.970703 77.042603 534.590027 77.071198 704.059998 78.046204 46834.070312 79.054001 16363.980469 80.190598 559.440002 81.798401 566.460022 82.213898 561.789978 83.846497 634.900024 84.8284 559.130005 85.626404 633.429993 86.6129 599.47998 89.033302 1375.540039 89.038399 65303.519531 89.288498 563.419983 90.046204 14291.219727 90.688797 501.070007 91.048302 2383.780029 91.054001 746908.6875 91.095398 486.75 91.541496 656.820007 91.849899 544.219971 92.062103 983.789978 93.069504 945.26001 95.048897 84825.171875 95.259697 530.51001 96.3769 648.830017 97.096497 619.47998 98.2658 651.280029 99.510597 586.01001 100.510101 539.090027 100.573997 558.02002 102.046402 1643.609985 102.8666 538.070007 103.054001 57930.328125 104.0495 615.830017 104.061897 73942.65625 104.901604 590.299988 105.044601 15383.929688 105.069702 24419.25 105.581299 582.97998 105.895302 535.590027 106.064697 703.039978 107.1698 619.969971 108.530403 540.590027 110.328598 559.929993 111.192703 549.960022 114.7892 530.710022 115.054001 538186.625 116.061897 47153.78125 116.783798 593.820007 117.057098 88833.390625 117.069603 40127.210938 118.065002 46512.699219 120.770302 679.22998 121.943901 607.700012 127.2798 525.119995 128.223801 599.52002 129.242096 560.299988 130.055099 577.390015 130.065002 38489.148438 130.779999 581.559998 131.073105 2197.209961 132.080704 182096.515625 133.088501 68815.796875 136.415802 603.119995 138.606796 595.630005 144.548706 597.929993 145.499603 540.429993 147.658707 789.73999 147.663803 958.900024 147.669693 5458.149902 147.678604 6969.870117 147.694901 1254.23999 147.700806 7089.339844 147.711502 3477.459961 148.112595 602.25 158.928101 629.940002 166.788193 577.580017 167.121994 576.409973 172.164597 600.52002 174.505707 639.559998 END IONS BEGIN IONS TITLE=CCMSLIB00013936453 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Yohimbine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2 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/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936453 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936453 SCANS=2672 43.247002 455.799988 46.136501 486.149994 52.917198 1266.380005 52.917599 12350.30957 52.918598 1891.25 52.918999 431.910004 52.919399 13208.330078 52.919998 831.219971 115.228302 452.359985 136.026794 428.450012 144.080399 88761.476562 150.776596 567.559998 154.662903 3179.149902 154.677307 1491.849976 158.095993 1138.369995 194.117096 2115.709961 212.127808 70767.398438 212.151199 531.340027 224.127808 10731.19043 268.133209 3121.840088 280.133087 4704.350098 294.14859 8640.089844 295.179901 7236.279785 308.1633 14382.870117 310.180115 3296.629883 326.17511 3021.080078 337.145508 887.780029 337.191101 401091.1875 338.174896 478.829987 338.191895 2785.47998 355.201599 2102320.5 356.20459 23986.880859 356.865692 483.369995 END IONS BEGIN IONS TITLE=CCMSLIB00013936454 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Yohimbine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2 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/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936454 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936454 SCANS=2673 144.080597 922483.9375 194.117493 35718.851562 212.128006 482140.3125 224.128006 60427.390625 268.133087 44144.890625 280.133209 96833.257812 294.148804 122358.078125 295.180389 48184.441406 308.162903 99381.726562 337.19101 735207.9375 355.201599 512945.375 END IONS BEGIN IONS TITLE=CCMSLIB00013936455 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Yohimbine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2 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/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936455 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936455 SCANS=2674 44.049301 34022.828125 70.064903 33992.769531 110.096298 28295.660156 117.069504 42725.839844 130.064896 39190.820312 134.096207 56580.699219 144.080505 1799271.75 152.106903 133269.453125 158.096298 47255.878906 162.091202 52894.179688 194.117401 77463.789062 212.128098 378794.84375 224.132095 54792.21875 234.127701 31230.699219 267.125397 30381.539062 268.133301 77954.882812 277.170013 28198.289062 280.133392 248490.125 294.148987 262984.0625 295.179688 44544.171875 308.162811 123725.8125 337.191315 228737.03125 355.201813 40777.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936456 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Yohimbine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2 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/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936456 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936456 SCANS=2675 44.049301 50783.078125 70.064903 44875.101562 83.048897 30146.650391 95.085297 29230.160156 110.096298 48395.269531 117.069702 131903.4375 124.1119 46353.441406 130.065002 55553.160156 134.096298 119662.148438 143.0728 55051.25 144.080597 1851273.0 152.106903 152065.25 158.096298 50875.351562 162.091293 58283.5 194.117401 42608.578125 206.096405 37233.121094 208.112106 47893.28125 212.128098 90286.820312 219.104294 31060.730469 220.112 46523.828125 222.127594 43055.570312 234.127701 76160.882812 248.142502 29481.019531 264.10199 29134.769531 265.109802 68103.523438 266.117401 45872.550781 267.125305 47723.410156 268.133209 47734.699219 279.125214 58261.238281 280.133301 206271.625 294.148804 151541.15625 308.161896 41884.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013936457 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Yohimbine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2 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/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936457 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936457 SCANS=2676 44.049301 59831.441406 67.054001 30569.720703 70.064903 47039.078125 79.054001 32387.660156 83.048897 36108.878906 91.054001 67209.398438 93.069702 36006.300781 94.064903 30702.529297 95.085297 58689.398438 105.069702 44179.78125 106.064903 38163.730469 110.096298 56118.230469 115.054001 60390.28125 117.069702 245233.875 124.1119 51796.390625 130.065002 72195.71875 134.096298 102073.851562 143.0728 151998.96875 144.080597 1463768.5 145.064606 51374.109375 152.106903 77570.578125 156.080704 30964.949219 158.096298 37734.769531 162.091293 28503.980469 168.080704 34470.640625 180.080795 41179.5 194.096497 33322.730469 204.080795 37978.980469 205.088593 45621.160156 206.096405 63892.230469 207.104294 26647.419922 208.112106 64528.171875 218.096497 35871.179688 219.104294 55828.660156 220.112106 73069.429688 222.127808 41855.359375 234.127808 61534.429688 252.102005 32582.099609 264.102203 95270.109375 265.109894 81158.6875 266.117798 65646.320312 267.12561 29797.980469 278.117706 50648.558594 279.125397 41082.941406 280.133514 92642.671875 294.148987 34329.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013936458 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Yohimbine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2 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/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936458 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936458 SCANS=2677 44.049301 59497.539062 55.054001 25229.470703 67.053902 56439.589844 70.064903 39147.371094 79.053902 51936.519531 83.048798 29855.970703 91.054001 125112.078125 93.069603 38183.5 94.064903 39379.0 95.048897 39736.570312 95.085197 61657.011719 103.053902 37611.160156 105.069603 48519.398438 106.064903 45451.070312 110.096199 47693.339844 115.054001 143643.8125 117.057198 42371.878906 117.069702 295267.09375 118.064796 27209.820312 124.111801 37385.179688 127.054001 30299.630859 128.049301 28851.480469 128.061707 24030.289062 129.069595 28068.199219 130.064896 87653.320312 134.096207 59638.339844 143.0728 270875.03125 144.080597 954270.875 145.064606 77148.828125 152.106796 27234.320312 155.060196 37736.03125 156.080597 29719.839844 167.072693 36846.160156 168.080597 41737.378906 180.080704 61890.609375 181.088806 23202.179688 191.0728 26497.740234 192.080505 24966.849609 193.088394 55332.621094 194.096405 45242.53125 204.080795 89722.226562 205.088501 63768.480469 206.096298 84001.03125 207.104004 31558.210938 208.112 51918.378906 217.088593 30400.310547 218.096405 65481.050781 219.104004 47236.070312 220.112 65451.148438 222.127594 26585.439453 234.127701 27139.480469 238.086197 36871.410156 250.086197 26510.490234 251.094193 42799.03125 252.101898 39950.621094 264.10199 135252.296875 265.109802 41669.238281 266.117615 57478.039062 278.117706 51326.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013936459 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Yohimbine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=C3C=CC=C1)C2 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/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936459 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936459 SCANS=2678 67.054001 35346.890625 70.064903 31151.080078 77.0383 29722.710938 79.054001 35985.949219 91.054001 132510.546875 94.064903 29401.650391 95.048897 54190.230469 95.085297 29103.970703 103.054001 32799.398438 105.069702 27736.060547 106.064903 31536.619141 110.096199 34733.539062 115.054001 165274.375 117.057098 66313.9375 117.069603 159557.296875 124.1119 27454.310547 128.049301 26347.660156 128.061798 26428.599609 130.064896 76351.882812 134.096207 59006.910156 143.0728 191263.265625 144.080597 1081198.0 145.064606 47037.121094 152.106796 66826.109375 155.060104 25447.730469 156.080597 25849.310547 158.096207 27551.009766 162.091202 26314.859375 167.072693 52038.769531 168.080704 32824.03125 180.080704 67639.429688 191.0728 51845.839844 192.080597 46591.839844 193.088394 50522.890625 194.096405 33192.710938 194.117401 25185.349609 204.080704 136428.5 205.088394 57541.621094 206.096298 70902.421875 208.112 42815.871094 212.128098 89526.703125 217.088593 50573.671875 218.096298 60584.160156 219.104004 37094.480469 220.111893 52860.429688 222.127594 31814.119141 234.127701 50095.03125 238.086197 27645.720703 251.094101 39298.75 252.101898 33685.96875 264.10199 109709.851562 265.109711 69465.8125 266.117493 66481.84375 267.125305 38526.648438 268.133209 47793.808594 278.117615 52782.199219 279.125092 47852.289062 280.133301 214402.28125 292.132599 32147.900391 294.148895 195314.59375 307.144287 25920.660156 308.162292 77820.203125 337.191193 91268.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013936460 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vincamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936460 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936460 SCANS=2679 48.708401 433.140015 52.917 1754.339966 52.917599 9015.299805 52.917999 927.98999 52.918301 456.440002 52.9188 11534.129883 52.919701 6663.959961 60.2048 489.01001 144.080399 89355.757812 154.663406 1461.880005 154.677094 1074.73999 158.095306 514.809998 187.695908 439.5 188.9543 718.849976 194.117905 1124.469971 210.111801 693.039978 212.127808 71848.617188 224.128006 10095.040039 268.133911 3213.469971 280.133087 5205.189941 294.148499 8874.080078 295.181213 8135.890137 308.163513 14308.830078 310.180298 5663.529785 326.175201 2439.77002 337.191193 407998.4375 338.192688 3000.600098 353.029694 605.75 355.201691 2146263.25 356.205109 22404.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013936461 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vincamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936461 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936461 SCANS=2680 44.0494 11132.669922 52.916199 743.849976 52.917999 4725.430176 52.920101 2065.419922 56.0495 908.0 70.065002 10436.469727 84.080704 1470.680054 98.096298 2215.310059 110.096298 6179.629883 111.104202 473.470001 112.1119 6082.080078 117.069801 7443.129883 122.096497 803.049988 124.1119 4330.140137 130.065002 12729.719727 132.080597 2660.659912 134.096405 5129.27002 138.128006 923.159973 143.072205 432.799988 144.080704 945793.8125 145.084106 3075.530029 151.075195 556.940002 152.106796 25785.300781 154.6633 1218.0 154.676804 1009.320007 156.080994 2073.870117 158.096298 21207.609375 162.091095 9201.929688 163.075607 454.649994 170.096298 1002.109985 171.0914 1004.539978 174.090103 379.089996 177.091003 3378.919922 180.101898 9858.959961 182.091095 1295.900024 185.107407 1352.680054 192.102005 4621.919922 194.117493 38371.898438 198.120102 953.640015 208.112793 431.190002 209.119797 1624.949951 210.114395 6810.259766 212.128098 496095.28125 212.150299 822.630005 213.131393 846.440002 216.102707 665.530029 221.119995 1734.030029 222.127808 4418.410156 224.1035 570.02002 224.128906 63356.738281 226.144104 2721.98999 234.127701 2078.100098 235.135406 495.839996 236.142807 10873.009766 239.094193 1869.709961 240.101807 2411.040039 246.127701 5120.799805 248.143494 5383.930176 249.149506 889.400024 250.158905 15726.650391 252.102005 1823.75 253.108307 448.529999 253.170898 7097.720215 254.118195 1367.939941 260.143311 1153.72998 265.10849 719.369995 266.1185 3275.199951 266.153992 2484.070068 267.125305 7732.25 268.133301 45539.96875 270.150696 380.420013 274.122498 1657.689941 277.170013 14677.040039 278.178406 2376.919922 279.123413 1128.130005 280.133301 99133.78125 282.148987 8805.240234 291.125702 917.52002 292.134705 826.340027 293.142212 1102.75 294.148895 125481.898438 295.179901 50040.101562 305.1651 4827.129883 306.148804 12085.320312 307.145386 2522.409912 308.163086 99985.882812 309.160614 3913.040039 310.180389 22849.470703 320.164886 4838.689941 324.159302 634.690002 326.174896 14897.05957 337.191193 755942.125 338.18399 12510.19043 355.201813 528352.5625 355.252197 560.690002 356.205688 3302.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013936462 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vincamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936462 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936462 SCANS=2681 44.049301 35017.148438 70.064903 35633.78125 110.096298 28872.119141 117.069603 42115.988281 124.112 26670.529297 130.065002 40683.179688 134.096298 59545.019531 144.080597 1804685.625 152.106903 136480.3125 158.096298 46197.609375 162.091202 53505.160156 180.101807 29108.759766 194.117493 79192.242188 212.128098 383987.0625 222.127701 27171.240234 224.132294 55660.179688 234.127701 32034.160156 248.142899 28823.380859 250.158905 26037.740234 267.125397 32538.869141 268.133301 81525.398438 277.170013 28387.349609 280.133392 257278.484375 294.148895 270523.0 295.179993 45280.878906 308.162689 127817.023438 337.191193 236444.046875 355.201996 43071.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013936463 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vincamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936463 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936463 SCANS=2682 44.0494 51605.890625 70.065002 46327.269531 83.049004 30389.400391 91.0541 27347.449219 95.085403 30555.080078 105.069702 27048.310547 110.096298 50941.921875 117.069702 132098.609375 124.112 49063.898438 130.065002 59520.269531 134.096298 120893.046875 143.072906 56357.570312 144.080704 1879126.0 152.106995 154161.328125 156.080795 27493.949219 158.096405 50800.75 162.091293 59606.648438 194.117599 42631.808594 206.096497 38210.769531 208.112106 46957.628906 212.128204 91657.710938 219.104294 32678.150391 220.112106 48557.0 222.127808 45568.039062 234.127808 78919.382812 248.1427 30325.109375 264.102203 28863.5 265.109894 68840.40625 266.117706 46602.480469 267.12561 48134.03125 268.133392 49963.648438 279.125488 58963.28125 280.133392 214739.453125 294.148987 154329.03125 308.162109 44097.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936464 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vincamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936464 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936464 SCANS=2683 44.049301 58995.761719 67.054001 32677.419922 70.064903 46498.941406 79.054001 33097.378906 83.048897 37797.359375 91.0541 70041.210938 93.069702 34804.738281 94.064903 30488.550781 95.085297 59649.871094 105.069702 44186.328125 106.064903 40044.089844 110.096298 57831.300781 115.0541 61500.960938 117.069702 252832.265625 124.112 52635.289062 130.065002 78198.992188 134.096298 108143.828125 143.072906 158414.265625 144.080704 1503629.75 145.064697 52972.070312 152.106995 81387.507812 156.080704 31550.150391 158.096405 39184.511719 162.091293 28561.099609 168.080795 34945.328125 180.080795 43220.300781 193.088593 27315.050781 194.096497 35549.738281 204.080902 38025.160156 205.088699 48338.371094 206.096497 67589.539062 208.112198 65901.726562 218.096497 35420.71875 219.104294 56537.160156 220.112106 77766.953125 222.127808 43449.550781 234.127899 62761.941406 252.102005 33359.289062 264.102203 96087.023438 265.109985 83363.359375 266.117798 67704.578125 267.125702 31804.359375 278.117798 52369.03125 279.125397 43250.101562 280.133514 92397.828125 294.149109 35496.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013936465 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vincamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936465 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936465 SCANS=2684 44.049301 63577.089844 55.054001 26119.859375 67.054001 57926.371094 70.064903 41078.519531 79.054001 49838.640625 83.048798 30336.660156 91.054001 131758.265625 93.069603 38174.339844 94.064903 39453.238281 95.048897 40825.648438 95.085197 63683.339844 103.054001 37537.488281 105.069702 50130.160156 106.064903 46561.660156 110.096199 50098.871094 115.054001 147211.421875 117.057297 44834.710938 117.069702 311321.09375 118.064903 27357.890625 124.1119 37269.660156 127.0541 31222.699219 128.049393 30248.220703 128.061798 24831.189453 129.069702 29437.599609 130.065002 89591.976562 134.096298 61052.058594 143.072906 285133.21875 144.080597 993634.0625 145.064697 80458.820312 152.106903 26426.109375 155.060196 39364.78125 156.080597 32442.679688 167.0728 39348.25 168.080704 42024.539062 180.080704 64592.378906 181.088394 25080.009766 191.0728 28410.099609 192.080597 24964.529297 193.088501 57762.570312 194.096405 47215.019531 204.080795 90920.101562 205.088593 64809.839844 206.096405 84553.976562 207.104095 32328.550781 208.112106 51005.648438 217.088699 31118.890625 218.096405 67689.203125 219.104095 49911.238281 220.112 67907.710938 222.127701 26315.019531 234.127701 29479.630859 238.086304 37893.980469 250.086304 27128.429688 251.094101 41502.640625 252.101898 41227.988281 264.102112 139415.65625 265.109711 43645.601562 266.117706 58598.421875 278.117706 53665.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013936466 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Vincamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@]12CCCN3CCC4=C([C@H]13)N(C1=C4C=CC=C1)[C@](O)(C2)C(=O)OC INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936466 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936466 SCANS=2685 67.054001 35147.191406 70.064903 30704.439453 77.038399 31421.849609 79.054001 36194.71875 91.054001 136534.609375 94.064903 27700.429688 95.048897 56702.449219 95.085297 28581.560547 103.054001 32838.191406 105.069702 27795.470703 106.065002 30455.080078 110.096199 35923.050781 115.054001 169164.9375 117.057198 65320.089844 117.069702 164258.1875 124.1119 27776.449219 130.065002 76104.390625 134.096298 60536.210938 143.072906 195037.046875 144.080704 1104195.25 145.064697 49996.339844 152.106903 69653.523438 158.096298 27869.710938 167.0728 51148.5 168.080704 31939.949219 180.080795 68066.0625 191.072906 52122.070312 192.080704 47416.851562 193.088593 50979.25 194.096497 35234.550781 204.080795 139313.625 205.088593 60503.320312 206.096405 70679.203125 208.112106 41792.738281 212.128296 95240.382812 217.088699 53072.828125 218.096405 62480.820312 219.104095 38600.078125 220.112106 54223.929688 222.127808 31539.539062 234.127899 51032.351562 251.094193 39777.738281 252.102005 35485.808594 264.102203 110380.523438 265.109894 71887.679688 266.117706 68078.398438 267.125488 41073.980469 268.133392 49065.511719 278.117798 55590.441406 279.125397 48329.28125 280.133514 222700.390625 292.132599 32696.359375 294.149109 203520.3125 307.144501 28312.289062 308.162598 81660.953125 337.191498 98912.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013936467 PEPMASS=209.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pilocarpine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 INCHIAUX=QCHFTSOMWOSFHM-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936467 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936467 SCANS=2686 52.917 2144.689941 52.917702 4665.410156 52.9184 7364.709961 52.919201 6090.339844 52.919899 1763.880005 87.0438 1233.369995 95.060097 47232.148438 96.0681 18593.300781 97.075798 848.429993 103.038597 1905.579956 109.075798 1747.449951 121.075699 12354.620117 122.083603 2751.469971 122.096199 3937.23999 135.0914 3218.600098 136.111801 720.719971 151.122803 1926.47998 163.107803 465.200012 163.122803 81695.453125 181.133499 2604.25 182.117004 869.02002 191.117706 7341.700195 208.382202 321.359985 209.128403 2905983.5 209.878906 591.0 210.131607 8243.19043 END IONS BEGIN IONS TITLE=CCMSLIB00013936468 PEPMASS=209.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pilocarpine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 INCHIAUX=QCHFTSOMWOSFHM-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936468 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936468 SCANS=2687 41.038399 12516.19043 42.0336 83024.328125 45.033401 1041.410034 52.917099 1988.060059 52.917999 9453.80957 52.9189 7280.310059 52.919701 2570.48999 53.038399 12920.910156 54.031101 571.429993 54.0336 108856.007812 55.039001 404.609985 55.041401 41306.640625 55.054001 9828.799805 56.049301 8255.049805 57.033199 419.540009 65.038399 4885.589844 67.041496 3962.76001 67.054001 8310.509766 68.045601 1139.780029 68.049202 217237.515625 68.053497 534.200012 69.057098 2218.02002 70.064903 608.710022 77.0382 438.160004 79.054001 6510.040039 80.049202 31451.789062 81.039902 828.349976 81.044403 127891.15625 81.0569 9105.209961 82.064903 3566.26001 83.060097 15714.799805 91.054001 3020.469971 92.049202 2521.179932 93.057098 5923.509766 94.064903 37274.160156 95.060097 1107477.875 96.061897 714.609985 96.067902 347360.75 96.074699 2319.840088 96.078697 994.280029 97.075798 3184.120117 106.065002 10136.209961 107.060097 4801.430176 107.0728 5505.52002 108.080597 3460.5 109.075798 13228.160156 110.059998 1331.47998 119.059898 1109.98999 120.068199 787.159973 120.080597 494.130005 121.075798 29170.910156 122.096298 611.869995 123.091499 13186.900391 133.075897 20802.550781 134.083496 744.280029 135.091507 10517.839844 147.091507 8409.799805 END IONS BEGIN IONS TITLE=CCMSLIB00013936469 PEPMASS=209.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pilocarpine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 INCHIAUX=QCHFTSOMWOSFHM-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936469 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936469 SCANS=2688 41.149601 366.600006 41.1679 344.5 41.670502 383.75 41.742199 397.519989 41.762199 406.970001 41.7906 376.549988 42.033901 792.929993 42.049198 406.25 42.943001 439.100006 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1233.869995 139.086807 2049.560059 140.508194 436.429993 141.092194 426.140015 144.726395 452.470001 145.061798 407.230011 146.0961 952.200012 146.668198 413.109985 147.091599 9471.44043 147.520203 405.559998 148.099396 14569.969727 149.106903 3134.800049 151.122894 30135.310547 160.628098 452.23999 161.0065 479.070007 161.1073 6582.600098 161.620605 434.73999 162.036407 430.640015 162.078796 1239.77002 162.1147 469.320007 163.019897 443.429993 163.087296 1649.390015 163.122803 395785.90625 164.105301 393.709991 165.138504 4434.939941 168.101395 1620.660034 170.139603 431.519989 171.205795 406.820007 172.554504 459.390015 172.699493 464.440002 174.727905 445.829987 175.741699 440.519989 178.1642 391.299988 180.508499 456.529999 181.096298 1046.349976 181.133408 15008.830078 181.247604 406.880005 181.257996 447.179993 181.440903 432.209991 182.117294 6701.549805 189.707199 482.470001 191.117706 26410.699219 192.040604 405.929993 197.480499 464.869995 204.075699 456.0 204.735001 465.450012 209.128296 1605308.875 209.151001 655.789978 210.1315 2194.340088 210.828796 483.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013936470 PEPMASS=209.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pilocarpine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 INCHIAUX=QCHFTSOMWOSFHM-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936470 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936470 SCANS=2689 40.610802 505.480011 40.881699 512.26001 41.095798 448.890015 41.328499 477.630005 41.845001 531.190002 42.033798 8655.110352 42.762699 598.390015 42.854 510.679993 43.380001 490.380005 43.849701 547.48999 43.896 523.73999 46.318298 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146.096207 1468.099976 147.079102 598.22998 147.091599 27589.810547 148.099396 28863.609375 149.071198 1317.650024 149.107193 10261.240234 150.689407 584.429993 151.122803 38098.878906 154.661697 610.679993 156.325394 565.48999 160.8582 605.669983 161.1073 8878.990234 162.0784 6075.509766 163.087006 7974.200195 163.122803 257299.625 164.594101 543.590027 165.138504 4265.560059 167.745102 521.380005 170.8022 641.549988 175.484207 623.900024 176.634201 561.219971 181.098297 1561.219971 181.133499 9210.599609 182.117401 1540.780029 187.2901 585.150024 190.945007 565.51001 191.117599 12373.490234 197.618698 610.320007 209.128403 369064.84375 209.150894 781.830017 216.077805 580.659973 218.344696 521.02002 219.177994 534.369995 END IONS BEGIN IONS TITLE=CCMSLIB00013936471 PEPMASS=209.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pilocarpine_CE60 [M+H]+ 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7801.660156 79.578903 472.320007 80.049202 33205.238281 80.6502 470.529999 80.6978 553.0 80.7397 475.700012 81.039803 588.559998 81.044502 55875.519531 81.056999 18174.220703 81.069603 6672.25 82.064903 2091.550049 83.060097 27127.779297 83.0933 521.450012 83.698601 549.429993 84.604599 615.190002 85.908798 582.02002 86.533302 487.779999 88.2342 519.570007 90.159698 478.929993 90.596901 537.789978 91.054001 2189.679932 92.677803 613.840027 93.057198 2737.22998 94.064903 79841.0 94.711304 621.02002 95.053703 821.619995 95.060097 1275912.875 95.0718 47005.289062 95.085098 7787.629883 96.067902 1347483.875 97.075798 24883.509766 101.712402 477.440002 105.069801 7685.129883 106.064796 683.859985 106.7547 524.75 107.060097 7056.930176 107.0728 23343.839844 108.080498 7298.620117 109.056 557.369995 109.0681 1542.5 109.075798 69145.15625 109.259903 584.299988 112.0756 831.130005 120.067703 669.049988 120.080498 2105.070068 120.752502 469.25 121.075798 145957.03125 121.0868 5359.359863 122.083603 24689.849609 122.096199 25211.529297 123.057701 529.530029 123.0914 51008.671875 123.906403 541.909973 124.426804 542.98999 125.110901 510.220001 125.783699 599.299988 126.015404 471.700012 126.795601 525.530029 132.080093 638.909973 133.075806 48915.46875 134.083694 23711.830078 134.094299 792.460022 134.457199 620.619995 135.091507 62316.101562 135.958405 550.039978 136.073303 740.820007 136.112106 6247.049805 138.5625 439.899994 138.911102 562.099976 139.086197 5533.009766 140.543793 486.880005 140.934494 543.23999 147.091507 33021.648438 148.099396 11185.839844 148.139801 515.140015 149.070999 2005.75 149.107193 7436.100098 150.466904 493.809998 151.123001 15477.610352 160.844696 501.350006 161.107895 1849.650024 163.085602 763.349976 163.122894 41194.890625 165.557495 495.700012 169.782593 602.080017 169.809799 520.780029 172.660706 548.039978 175.510193 528.51001 178.139999 617.130005 179.736298 486.230011 189.827896 475.73999 191.289093 645.75 191.662598 631.23999 191.806107 512.390015 191.955994 652.070007 193.928497 536.940002 199.5047 522.210022 199.522202 610.48999 203.968796 551.780029 205.080505 474.869995 207.999298 629.619995 208.321793 581.429993 208.367996 485.019989 209.021194 613.849976 209.128494 28324.869141 210.202499 613.380005 216.468506 542.97998 217.6138 670.76001 219.220505 612.539978 219.511795 555.609985 END IONS BEGIN IONS TITLE=CCMSLIB00013936472 PEPMASS=209.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pilocarpine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 INCHIAUX=QCHFTSOMWOSFHM-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936472 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936472 SCANS=2691 40.3018 430.450012 40.4492 491.040009 41.038399 8841.75 41.3885 458.75 41.7388 481.369995 41.956799 467.019989 42.032001 530.590027 42.0336 55360.300781 42.394699 448.890015 42.5317 427.420013 42.686199 442.459991 42.814899 443.450012 43.425701 411.600006 43.612801 393.100006 44.705502 469.119995 45.290901 466.380005 45.3381 434.209991 46.2444 458.119995 46.385799 439.73999 46.6138 447.679993 46.635799 510.769989 46.8876 445.700012 47.369598 437.690002 47.714401 453.299988 47.755699 520.080017 47.894402 414.929993 48.1008 452.720001 48.115898 531.75 48.513401 474.470001 48.551102 504.799988 49.110699 516.820007 49.185902 474.649994 49.570499 425.920013 50.7542 506.529999 51.911098 473.230011 51.912102 498.309998 52.098598 440.049988 52.461899 449.23999 52.916698 501.769989 52.9174 6791.689941 52.9189 12551.490234 52.919601 3232.01001 53.038399 10385.990234 53.055801 417.720001 53.400101 424.429993 53.8978 369.839996 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95.071503 26018.060547 95.288597 545.820007 96.061699 1349.829956 96.067902 832220.4375 96.0755 1637.359985 96.0784 695.159973 96.163597 454.450012 97.075798 10926.669922 98.662903 485.5 98.838303 524.840027 100.5718 562.130005 103.169998 527.140015 105.044197 555.109985 105.069298 1588.02002 105.312302 491.920013 106.064903 8474.25 107.060204 7780.060059 107.072701 12593.290039 107.438797 467.059998 108.080597 5894.509766 108.1082 439.309998 109.075798 29463.769531 109.088699 516.380005 111.404503 448.730011 114.034698 468.140015 115.211403 424.01001 116.945297 490.440002 117.0728 459.440002 119.059502 555.679993 120.068199 1172.48999 120.080803 1249.76001 121.075798 76328.953125 121.135696 477.959991 121.530502 489.679993 121.810097 467.769989 122.0298 514.919983 122.083702 5276.209961 122.096298 4495.419922 123.091499 35632.640625 124.079498 501.940002 126.391403 482.630005 127.382797 545.880005 129.800797 432.950012 132.487595 453.75 133.075806 36014.699219 134.083694 5488.240234 134.200195 525.179993 135.091507 31207.990234 137.369003 480.399994 137.840302 493.470001 137.980896 462.809998 144.625397 525.969971 146.096893 543.150024 146.964005 426.670013 147.091507 18287.529297 148.099396 1142.060059 149.071396 622.349976 149.107605 2427.580078 151.121597 626.849976 157.070908 494.869995 164.365402 458.200012 164.380905 459.320007 168.701004 502.209991 173.340607 526.700012 180.539902 535.429993 184.915497 466.450012 186.884903 536.76001 189.088303 469.459991 190.500595 460.910004 193.764404 477.829987 200.522507 465.820007 203.167206 553.780029 204.133698 516.950012 210.756302 465.679993 210.891205 490.470001 211.354599 467.890015 END IONS BEGIN IONS TITLE=CCMSLIB00013936473 PEPMASS=209.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pilocarpine_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O INCHI=InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 INCHIAUX=QCHFTSOMWOSFHM-WPRPVWTQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936473 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936473 SCANS=2692 41.038399 11308.769531 42.0336 120513.460938 43.397099 433.880005 44.048 483.0 44.296299 533.059998 45.554298 411.459991 46.051201 494.970001 46.874802 444.709991 47.969299 413.950012 48.223099 446.730011 48.2882 456.649994 48.704899 472.48999 48.875301 442.269989 49.043301 401.059998 49.171902 532.97998 49.299599 486.549988 49.398602 442.019989 50.707298 463.730011 51.022701 954.659973 51.108002 480.429993 52.018002 649.609985 52.021301 443.839996 52.2658 407.549988 52.917801 1322.380005 52.918598 3147.639893 52.9212 395.339996 53.038399 11490.099609 53.121899 447.589996 53.352901 453.320007 54.031101 1832.650024 54.0336 125258.6875 54.619499 450.769989 55.041401 28518.849609 55.054001 9437.169922 56.049301 5628.549805 56.370098 430.369995 56.665298 460.410004 57.033298 518.669983 57.1161 445.470001 57.530499 486.329987 57.7244 433.600006 58.614799 544.359985 59.518902 438.549988 60.3549 531.599976 61.276901 428.309998 63.042198 435.470001 63.193199 502.540009 64.195396 432.119995 65.031097 568.73999 65.0383 5690.560059 67.041496 4341.430176 67.053902 5415.529785 67.402603 449.920013 67.666397 540.929993 68.0457 2079.98999 68.049202 165924.046875 68.176003 515.950012 68.523903 463.140015 68.582901 473.600006 69.5177 449.079987 69.765503 409.079987 70.001404 482.119995 71.772102 474.23999 74.749496 476.690002 75.843903 436.890015 76.639397 500.540009 77.730499 439.179993 79.006302 528.080017 79.0541 3554.659912 79.6493 446.579987 80.049202 26279.080078 81.039902 849.409973 81.044502 97476.492188 81.056999 7925.370117 81.522003 439.619995 81.543198 502.190002 81.774002 451.299988 82.052299 1121.619995 82.064598 1070.48999 83.060097 11569.719727 86.415901 439.070007 86.975601 410.890015 87.061897 463.790009 89.1036 434.309998 89.519096 498.309998 89.791603 466.040009 91.0541 2072.51001 91.264702 483.309998 91.693901 506.549988 92.049202 547.23999 93.057297 3890.709961 93.616898 483.399994 94.064903 33542.871094 94.511597 547.580017 94.916 483.959991 95.054604 630.390015 95.060097 880892.9375 95.071503 14007.490234 96.061798 708.76001 96.067902 483370.59375 97.075798 6078.600098 98.468903 477.160004 100.4478 479.100006 101.057899 423.920013 102.136703 499.26001 105.0448 595.159973 105.069 542.169983 106.065102 4581.430176 106.540199 486.600006 107.060204 3164.459961 107.0728 6634.799805 108.080597 3501.780029 108.185997 507.109985 109.075798 22715.210938 114.0382 488.98999 114.0411 463.209991 114.676399 516.169983 120.080803 437.269989 121.075798 49648.609375 122.084 5052.529785 122.0961 3946.850098 123.091499 16865.570312 125.2817 515.01001 133.075897 20823.470703 134.083405 2691.790039 134.283493 451.399994 135.0914 16902.039062 137.136902 523.340027 137.217606 584.02002 138.028 628.929993 139.518997 479.089996 139.615906 465.279999 141.512802 441.809998 141.990295 563.01001 145.253799 486.23999 147.091507 8011.799805 147.664993 7049.589844 147.672897 12755.480469 147.679901 8641.169922 147.695999 10363.349609 147.703903 13668.299805 147.712097 3933.870117 148.098907 618.440002 148.441696 572.309998 148.603699 489.329987 148.840302 524.320007 149.107498 1074.930054 151.122803 2386.100098 154.103607 518.289978 155.499603 497.98999 156.539795 537.710022 158.421494 462.76001 163.122894 7368.970215 173.251801 448.720001 181.997192 521.880005 182.591599 528.390015 185.716095 558.640015 192.2155 431.209991 193.608002 438.109985 194.7202 448.600006 198.485199 449.799988 203.8694 499.350006 209.128906 2952.689941 213.159103 461.730011 214.752106 460.549988 216.916306 480.290009 END IONS BEGIN IONS TITLE=CCMSLIB00013936474 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenethylamine (PEA)_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NCCC1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 INCHIAUX=BHHGXPLMPWCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936474 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936474 SCANS=2693 44.012901 24333.660156 50.0149 174112.265625 51.022701 411192.40625 77.0383 108786.148438 79.054001 80353.96875 95.048897 391631.3125 103.054001 48565.570312 105.044502 87560.078125 105.069603 14751.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013936475 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenethylamine (PEA)_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NCCC1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 INCHIAUX=BHHGXPLMPWCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936475 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936475 SCANS=2694 44.012901 39531.371094 50.0149 13618.44043 51.022701 381057.6875 52.918999 13172.530273 77.0383 370041.96875 79.053902 190767.65625 95.048798 825877.375 103.054001 114278.898438 105.044502 176303.921875 105.069702 30737.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013936476 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenethylamine (PEA)_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NCCC1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 INCHIAUX=BHHGXPLMPWCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936476 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936476 SCANS=2695 44.012901 35508.199219 50.0149 35396.191406 51.022701 612101.1875 52.917999 12004.179688 52.919498 3098.879883 53.038399 7323.370117 65.0383 4511.129883 77.033997 3546.75 77.0383 266045.125 77.043701 1251.319946 78.046204 5339.75 79.053902 70463.078125 95.048897 531655.5 102.046303 2229.590088 103.054001 35140.460938 105.037003 1664.339966 105.044502 114864.429688 105.069901 2574.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013936477 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenethylamine (PEA)_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NCCC1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 INCHIAUX=BHHGXPLMPWCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936477 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936477 SCANS=2696 40.325001 668.859985 41.091301 837.210022 41.577 747.130005 44.013 20102.519531 44.295898 772.73999 44.7094 686.840027 44.751801 741.849976 46.486099 860.880005 46.628799 719.549988 47.001999 810.179993 47.3223 874.409973 47.7626 897.960022 48.641102 926.130005 50.401699 786.700012 50.577999 874.460022 50.641998 788.570007 50.846199 907.159973 51.023102 979.23999 51.227501 755.200012 52.917599 4787.529785 52.918499 1155.869995 52.919201 6838.220215 52.919899 856.919983 54.278099 874.549988 54.340801 835.799988 54.705399 898.049988 54.891102 730.359985 56.415298 846.809998 58.507401 866.820007 59.141701 879.299988 59.168999 832.460022 59.952202 828.950012 60.335999 845.809998 60.459499 826.280029 62.855499 778.820007 64.848099 827.299988 65.299103 822.030029 65.557701 847.090027 65.712799 804.719971 66.224297 809.349976 66.436096 777.400024 66.522903 762.099976 67.1129 863.429993 67.223801 939.059998 67.683403 902.969971 69.724998 910.830017 71.332603 742.320007 76.82 805.840027 78.6231 986.890015 79.049797 3536.969971 79.053902 132638.890625 83.251602 810.97998 83.477303 900.140015 83.736603 810.27002 88.0793 836.359985 89.467903 831.73999 91.184097 763.869995 91.816803 859.559998 95.048897 32410.150391 96.7855 852.320007 97.965103 837.549988 100.102699 922.75 103.054001 50105.640625 103.471497 883.330017 104.804001 1874.859985 105.012299 929.580017 105.033302 106689.289062 105.069603 4286182.0 105.337502 1127.72998 105.7351 845.130005 106.073097 811.330017 106.3423 867.400024 111.491402 1022.349976 119.757401 844.450012 122.059799 78107.96875 122.096199 72089.21875 129.054504 785.030029 END IONS BEGIN IONS TITLE=CCMSLIB00013936478 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenethylamine (PEA)_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NCCC1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 INCHIAUX=BHHGXPLMPWCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936478 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936478 SCANS=2697 40.2687 756.929993 40.322201 713.75 41.010101 776.130005 42.322701 726.690002 43.127899 891.23999 44.012901 34332.378906 44.4785 771.52002 45.423302 824.200012 46.049999 816.570007 46.188301 855.409973 46.9646 845.559998 46.9907 831.719971 47.267399 844.690002 48.031898 811.919983 48.362701 695.609985 48.8825 818.460022 49.534 896.76001 49.8419 749.5 49.958401 795.679993 50.290199 830.780029 50.739101 767.51001 51.0229 1057.339966 51.106098 845.409973 51.994202 828.409973 52.918999 1781.97998 54.4711 880.159973 55.790401 883.450012 58.705399 734.460022 59.816502 799.280029 61.396599 810.700012 62.117901 857.47998 62.847698 842.359985 62.877998 790.159973 62.887299 725.030029 63.028099 882.380005 63.279598 911.369995 64.942398 752.400024 67.556702 854.960022 69.618202 964.27002 71.301003 777.309998 71.994003 838.580017 72.014801 801.109985 74.518097 895.039978 77.0383 77398.960938 77.8209 784.890015 79.049103 1708.47998 79.053902 496573.25 81.051498 1063.689941 81.730301 789.690002 87.115097 795.669983 88.589302 799.309998 92.106499 817.840027 93.057503 934.030029 94.480301 927.590027 95.042702 1406.51001 95.048798 255611.40625 103.046303 1404.390015 103.054001 371267.75 103.062103 1494.530029 104.802803 882.950012 105.033203 74398.539062 105.044403 57296.539062 105.069603 2930699.25 105.337601 1258.380005 105.892502 879.169983 111.361298 1029.410034 112.820396 963.179993 121.139801 801.380005 122.059601 4502.810059 122.085602 767.780029 122.096199 28629.75 123.6745 802.950012 126.505096 922.530029 128.522903 1167.180054 END IONS BEGIN IONS TITLE=CCMSLIB00013936479 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenethylamine (PEA)_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NCCC1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 INCHIAUX=BHHGXPLMPWCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936479 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936479 SCANS=2698 40.9585 1436.640015 42.176201 1170.819946 43.213799 1241.170044 44.012901 36751.960938 44.0149 1585.439941 45.3521 1298.369995 46.1842 1368.040039 48.979 1071.959961 49.053699 1173.98999 50.732601 1282.780029 50.9869 1082.47998 51.022701 36335.75 51.724098 1291.939941 52.9175 3268.47998 52.918701 5374.25 52.919498 6352.609863 53.038399 1346.589966 55.584 1224.689941 56.7383 1274.209961 58.120899 1441.339966 59.848202 1365.329956 60.340599 1285.48999 64.826797 1162.380005 65.236198 1195.699951 65.5 1399.890015 66.985397 1359.060059 67.511902 1296.5 68.008003 1318.280029 68.486504 1417.949951 70.296097 1252.869995 75.668503 1380.449951 76.403198 1258.26001 77.033997 2037.150024 77.0383 290919.8125 77.649597 1485.339966 79.053902 880557.25 86.4207 1274.180054 95.048798 911107.5 98.011597 1371.410034 100.515999 1492.77002 102.0467 1399.280029 102.280602 1259.920044 103.046303 1901.859985 103.054001 684957.1875 104.4543 1487.709961 104.471497 1334.630005 105.033203 19469.009766 105.044502 205211.453125 105.069603 1264406.5 109.933098 1259.329956 113.023201 1413.209961 113.234497 1340.47998 116.189796 1246.800049 117.542297 1234.079956 117.783501 1234.140015 119.681503 1383.290039 122.096603 9497.660156 124.173798 1728.290039 131.917603 1326.140015 END IONS BEGIN IONS TITLE=CCMSLIB00013936480 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenethylamine (PEA)_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NCCC1=CC=CC=C1 INCHI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 INCHIAUX=BHHGXPLMPWCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936480 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936480 SCANS=2699 40.334 793.099976 40.4991 776.679993 42.2453 935.099976 43.3619 780.580017 43.3671 802.52002 43.676899 693.099976 44.012901 43720.640625 44.985401 864.51001 46.931499 779.02002 47.2201 886.429993 47.317699 786.390015 47.453201 947.219971 47.4557 869.530029 48.882198 899.849976 49.131001 793.880005 50.905602 747.73999 51.020302 1428.02002 51.022701 172728.703125 52.030998 880.650024 52.9174 1304.140015 52.918499 7661.450195 52.919201 3901.649902 52.919899 819.099976 53.038399 3687.070068 54.2341 787.27002 54.9454 871.75 56.881199 772.349976 58.4636 786.97998 59.3326 757.919983 62.751099 820.119995 63.001499 776.919983 63.249298 867.099976 65.038498 2174.620117 67.5336 814.5 67.938202 765.280029 68.967003 869.72998 69.140297 846.099976 73.059601 879.400024 73.157097 820.51001 77.033302 1160.670044 77.0383 422214.25 78.046204 869.76001 78.512299 865.469971 78.962502 889.440002 79.049103 1857.969971 79.053902 508349.0 80.389099 933.590027 81.820801 808.609985 84.696503 820.23999 84.977798 1077.459961 88.185204 873.210022 93.277298 814.590027 95.048798 1106680.0 95.545998 815.950012 101.0755 777.289978 102.046204 3379.02002 103.054001 374194.03125 103.153503 906.969971 103.1763 909.570007 104.0616 1133.76001 105.037102 3541.120117 105.044502 257138.15625 105.052696 1920.199951 105.057098 1285.369995 105.062798 2293.120117 105.069603 231127.3125 106.309303 904.969971 106.638397 948.909973 107.647499 914.539978 111.121201 814.070007 117.084297 831.130005 127.878601 938.890015 END IONS BEGIN IONS TITLE=CCMSLIB00013936481 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Caffeine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2C INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936481 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936481 SCANS=2700 45.033298 26139.720703 52.917099 3043.129883 52.9179 5799.390137 52.918598 3943.669922 52.9193 6956.839844 52.919998 802.47998 89.059402 26139.369141 106.036697 491.559998 110.070999 9515.959961 133.0858 789.440002 136.047195 764.049988 138.054703 1177.25 138.065994 320971.25 138.078201 918.840027 147.693405 502.880005 195.087601 1109718.5 195.119797 3777.98999 END IONS BEGIN IONS TITLE=CCMSLIB00013936482 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Caffeine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2C INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936482 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936482 SCANS=2701 42.0336 24997.460938 45.033298 34144.730469 52.916199 749.080017 52.917301 2210.550049 52.918499 5798.629883 52.919399 4516.22998 56.049198 1823.98999 69.044403 25057.269531 83.059998 24133.820312 89.059502 4624.330078 92.057098 745.76001 106.036301 548.590027 109.039398 4644.580078 110.0634 3231.449951 110.0709 129918.898438 111.055099 3247.810059 123.042503 4379.640137 135.0439 1424.01001 136.047195 8639.040039 138.065994 932966.4375 195.087601 336059.46875 195.107697 1748.079956 END IONS BEGIN IONS TITLE=CCMSLIB00013936483 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Caffeine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2C INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936483 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936483 SCANS=2702 42.0336 159488.6875 45.033298 16500.869141 54.0336 3338.149902 56.049301 16222.299805 68.036697 13682.44043 69.044502 28489.509766 81.044502 5077.939941 83.060097 40440.160156 109.039497 4618.279785 110.070999 22701.460938 123.042503 33026.769531 138.065994 22933.039062 147.668304 19111.580078 147.677902 19632.480469 147.697693 23356.599609 147.706696 15311.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013936484 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Caffeine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2C INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936484 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936484 SCANS=2703 42.032001 1328.849976 42.0336 109693.25 45.033298 33784.011719 52.9175 6921.970215 52.918301 5313.620117 52.919201 5214.330078 52.919899 2968.389893 56.049301 19705.130859 69.041 1033.72998 69.044502 79365.953125 81.044601 3603.409912 82.052399 1766.48999 83.055496 546.809998 83.060097 86961.109375 92.057297 1954.709961 97.039497 3111.209961 108.052803 1072.930054 109.039497 25705.820312 110.063301 1415.069946 110.070999 212338.125 111.055099 12907.570312 123.042503 38595.140625 136.047607 3236.47998 138.066101 520494.65625 138.078201 919.349976 147.667007 814.830017 147.675293 1224.47998 147.695694 1368.5 147.705399 1205.900024 195.087708 34657.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013936485 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Caffeine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2C INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936485 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936485 SCANS=2704 42.0336 171487.3125 45.033298 31690.480469 52.917599 7197.649902 52.919201 7777.890137 56.049198 31940.699219 68.036697 3474.709961 69.044502 76304.296875 81.044502 12808.929688 82.052299 5692.27002 83.060097 103450.8125 108.052498 4957.680176 109.039398 25570.169922 110.070999 94672.84375 111.055099 4899.339844 123.042503 70266.351562 138.065994 110129.140625 147.665894 3614.389893 147.675507 6767.790039 147.697098 6392.990234 147.706696 4894.720215 END IONS BEGIN IONS TITLE=CCMSLIB00013936486 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Caffeine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2C INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936486 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936486 SCANS=2705 42.0336 212548.890625 45.033298 26978.240234 52.9179 12663.160156 52.9193 5184.790039 54.0336 5717.02002 56.049301 31694.259766 68.036697 24709.689453 69.044502 43115.828125 81.044502 13824.200195 82.052299 6801.27002 83.060097 68446.898438 109.039497 10531.410156 110.070999 24810.279297 123.042503 69018.828125 138.065994 12615.030273 147.675003 3694.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013936487 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Caffeine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=NC2=C1C(=O)N(C)C(=O)N2C INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936487 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936487 SCANS=2706 42.0336 217634.09375 45.033298 21606.449219 52.9179 13272.330078 52.919399 7503.109863 54.021 3817.540039 54.033699 6647.540039 56.049198 25848.130859 68.036598 35420.679688 69.044502 19084.130859 81.044502 8410.950195 82.052299 5356.080078 83.060097 29641.369141 95.049004 1453.689941 96.0522 1857.920044 110.071198 1246.459961 123.042503 38202.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936488 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hordenine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCC1=CC=C(O)C=C1 INCHI=InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 INCHIAUX=KUBCEEMXQZUPDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936488 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936488 SCANS=2707 46.064899 17945.060547 52.917599 3806.040039 52.918301 3932.899902 52.919102 7520.930176 56.049301 22880.400391 57.033298 11207.05957 70.064903 20962.0 91.0541 15317.570312 93.069603 12147.040039 103.053902 3766.620117 115.0541 14243.120117 117.069702 169662.515625 120.080597 4882.439941 121.064499 665301.3125 133.088501 116732.867188 135.080307 30940.759766 148.112 2454264.75 149.115295 4522.959961 166.049698 24992.830078 166.108002 6296.959961 166.122498 155106.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013936489 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hordenine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCC1=CC=C(O)C=C1 INCHI=InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 INCHIAUX=KUBCEEMXQZUPDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936489 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936489 SCANS=2708 42.033699 9879.459961 43.0177 23507.419922 46.064899 10845.169922 52.9188 1842.959961 56.049301 91799.921875 57.033298 18871.269531 70.064903 65314.398438 77.038399 4178.140137 79.054001 3231.840088 91.054001 105415.90625 93.069603 87618.398438 95.048897 18471.519531 103.054001 47449.199219 104.061897 2899.889893 105.044502 2925.199951 105.069702 2696.76001 107.085503 1695.920044 115.054001 167434.40625 116.061798 12043.370117 117.069702 493578.875 118.064903 5276.189941 118.086197 6963.589844 119.085403 2775.909912 120.080597 6391.470215 121.064598 571099.625 132.080704 32973.511719 133.088501 460081.34375 135.080307 6961.740234 148.039307 3491.620117 148.112 918042.25 166.049805 7317.279785 166.122406 2062.820068 END IONS BEGIN IONS TITLE=CCMSLIB00013936490 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hordenine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCC1=CC=C(O)C=C1 INCHI=InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 INCHIAUX=KUBCEEMXQZUPDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936490 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936490 SCANS=2709 41.038399 802.840027 42.0336 21297.490234 43.0177 46454.191406 43.0541 290.579987 44.049301 1360.939941 46.064899 6852.25 51.0229 981.140015 52.917 216.669998 52.917801 7763.220215 52.918701 6806.290039 52.919498 2412.649902 52.920101 917.179993 55.017601 1731.339966 55.0415 234.050003 56.0467 429.399994 56.049198 120658.703125 57.033298 12176.650391 58.064999 1302.459961 65.038399 1379.359985 67.041397 422.559998 70.061401 479.059998 70.064903 42760.691406 71.072701 1150.369995 77.033997 221.080002 77.0383 25531.289062 78.046097 223.119995 79.054001 5701.049805 83.929497 762.27002 91.048302 1047.0 91.054001 351256.875 91.060303 593.929993 92.061897 2889.870117 93.0634 482.529999 93.069603 118180.960938 95.048798 94008.898438 95.055901 349.220001 102.045998 1461.76001 103.054001 144649.34375 104.061798 29198.300781 105.044502 19761.070312 105.069702 11843.0 106.065102 640.780029 107.085297 301.51001 115.045799 493.339996 115.054001 418517.15625 116.061897 50521.539062 117.060699 284.390015 117.069702 328561.625 117.079201 230.080002 118.064903 25685.529297 118.086098 3725.77002 119.0494 337.690002 119.085098 267.5 120.080597 3334.689941 121.064499 231060.046875 130.065002 3096.790039 131.072906 223.089996 132.080597 151123.484375 133.088394 417493.0625 133.099304 236.309998 146.096298 566.130005 148.0392 4371.72998 148.112 142728.515625 148.125198 548.72998 166.048599 226.039993 END IONS BEGIN IONS TITLE=CCMSLIB00013936491 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hordenine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCC1=CC=C(O)C=C1 INCHI=InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 INCHIAUX=KUBCEEMXQZUPDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936491 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936491 SCANS=2710 42.0336 28775.830078 43.0177 68707.890625 46.064899 4992.02002 51.022701 5753.549805 52.917702 8414.929688 52.918701 6782.649902 56.049198 109419.898438 57.033298 6620.859863 65.038399 14321.599609 70.064903 14634.980469 77.0383 60603.921875 78.046204 8903.790039 79.054001 6681.509766 91.054001 558300.75 93.069603 54599.578125 95.048798 205129.453125 102.046097 5062.97998 103.054001 153909.84375 104.061798 63181.050781 105.044502 42456.101562 105.069603 17144.169922 115.054001 447780.5 116.061798 57782.210938 117.057198 17617.460938 117.069702 92982.882812 118.065002 41937.871094 121.064598 50308.539062 130.065002 13502.230469 132.080597 200236.609375 133.088394 150004.0 148.112 10961.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013936492 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hordenine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCC1=CC=C(O)C=C1 INCHI=InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 INCHIAUX=KUBCEEMXQZUPDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936492 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936492 SCANS=2711 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119.048897 647.76001 130.065002 26515.570312 131.0728 3682.929932 132.080597 49110.941406 133.088394 2956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013936493 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Hordenine_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)CCC1=CC=C(O)C=C1 INCHI=InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 INCHIAUX=KUBCEEMXQZUPDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936493 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936493 SCANS=2712 40.318401 323.309998 40.351601 334.279999 40.427898 366.470001 40.450699 310.559998 40.652802 330.809998 40.966099 325.399994 41.025799 3320.949951 41.038399 7417.819824 41.0742 302.48999 41.233501 319.459991 41.653801 385.640015 41.873901 355.519989 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105.069603 50168.691406 106.064796 4669.72998 109.604401 392.130005 110.010201 466.040009 110.583504 406.579987 111.748299 432.579987 111.948097 434.220001 113.881699 417.119995 115.054001 955755.3125 116.061798 90488.03125 116.117203 427.579987 116.527702 432.149994 117.048698 759.840027 117.057098 140984.0625 117.069603 44376.140625 117.216103 392.630005 117.870102 445.470001 118.056198 541.02002 118.064903 90736.648438 119.670097 375.230011 120.678596 389.170013 121.376099 415.619995 122.833504 469.649994 123.875702 394.809998 126.112701 393.420013 126.410301 438.059998 127.053101 413.670013 127.559196 399.899994 128.458405 395.910004 130.065002 75413.507812 131.072906 8460.780273 131.718002 398.589996 132.080597 333767.1875 133.088501 80089.039062 133.151794 446.700012 136.427902 386.589996 136.8349 459.720001 137.507095 433.970001 138.792099 456.519989 140.332596 388.970001 141.569107 470.540009 142.376694 541.719971 143.344101 496.540009 147.191406 450.570007 147.257004 405.76001 148.131805 399.950012 151.145599 395.76001 151.479202 401.899994 156.934006 443.299988 158.719498 416.040009 160.851807 438.880005 161.261597 507.420013 171.369095 488.320007 172.013199 475.859985 174.1875 492.630005 174.993393 461.019989 176.671204 432.209991 176.984894 424.230011 END IONS BEGIN IONS TITLE=CCMSLIB00013936495 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=DL-Kavain_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=O)OC(C1)\C=C\C1=CC=CC=C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936495 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936495 SCANS=2714 55.017799 160477.0 115.0541 2979357.25 129.069794 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73143.453125 68.996902 76387.710938 91.054001 385205.59375 95.048897 154636.734375 115.0541 2344903.25 128.061905 551614.6875 129.069794 814189.9375 141.069794 78794.546875 142.077606 90946.859375 143.085495 150362.40625 145.064804 110240.28125 152.061996 939756.625 153.069794 2092064.75 154.077606 222969.984375 155.085495 323156.09375 157.064697 129511.132812 169.064804 228711.90625 170.072601 542489.0625 171.080399 90486.03125 181.064804 327131.21875 185.0961 111512.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936498 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=DL-Kavain_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=O)OC(C1)\C=C\C1=CC=CC=C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936498 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936498 SCANS=2717 55.0177 69939.507812 68.997002 115990.851562 77.038399 86830.859375 91.0541 515662.125 95.049004 244676.796875 115.0541 2111697.0 127.054199 118139.890625 128.061996 994762.625 129.069794 606959.625 141.069794 182885.0 142.077698 124321.890625 145.064804 226593.953125 152.061996 1888334.0 153.069794 1265372.125 154.077606 169537.53125 155.060394 114393.726562 155.085495 83815.90625 169.064804 425351.65625 170.072601 217746.40625 181.064804 80625.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013936499 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=DL-Kavain_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=O)OC(C1)\C=C\C1=CC=CC=C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936499 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936499 SCANS=2718 65.038399 113134.359375 68.997002 128913.507812 77.038399 115489.023438 89.038498 98532.539062 91.0541 577207.5 95.049004 293079.40625 115.0541 1852729.0 127.054199 230379.15625 128.061996 1283064.0 129.069794 297825.25 141.069794 331938.59375 142.077698 84270.8125 145.064804 312228.15625 152.061996 2238801.0 153.069794 614697.0 154.077698 87714.28125 155.060394 159465.3125 169.064804 434598.125 END IONS BEGIN IONS TITLE=CCMSLIB00013936500 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=DL-Kavain_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=O)OC(C1)\C=C\C1=CC=CC=C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936500 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936500 SCANS=2719 51.0228 112682.203125 65.038399 203786.6875 68.996902 129804.59375 77.038399 150927.28125 89.038399 188722.1875 91.0541 554831.4375 95.049004 353476.625 115.0541 1612909.375 127.054199 299429.46875 128.061996 1366847.0 129.069794 118177.632812 141.069794 397122.5 145.064804 320909.8125 152.061996 2139046.25 153.069794 334439.71875 155.060394 161663.21875 169.064804 339227.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013936501 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="DL-Kavain_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=O)OC(C1)\C=C\C1=CC=CC=C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936501 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936501 SCANS=2720 50.014999 48875.0 51.0228 222099.9375 55.0177 40389.730469 63.0228 135074.078125 65.038399 218171.09375 68.996902 103406.703125 75.022797 61377.941406 76.030602 42169.578125 77.038399 154027.984375 78.046303 69952.476562 89.038399 191524.578125 91.0541 376173.375 95.049004 343672.625 102.046303 151511.296875 103.0541 40193.28125 105.044601 71032.53125 115.0541 1343577.75 126.046402 142830.21875 127.054199 173960.921875 128.061996 849217.1875 129.069794 214933.5 141.069901 196807.234375 142.077698 49287.460938 145.064804 206730.40625 150.046402 99579.46875 151.054306 57094.648438 152.062103 1436305.5 153.069794 511926.84375 154.077698 63975.941406 155.060394 107812.820312 169.064804 328380.75 170.072693 75121.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936502 PEPMASS=400.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Deoxy-cylindrospermopsin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN=C3N[C@@]([H])(CC4=CC(=O)NC(=O)N4)C[C@@]([H])(C[C@]([H])(OS(O)(=O)=O)[C@@H]1C)N23 INCHI=InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 INCHIAUX=UQRKOHUZCZBNCN-GATYQTQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936502 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936502 SCANS=2721 52.917 4941.819824 52.918301 9806.269531 52.919701 13767.030273 154.676804 6549.549805 274.08551 3769.129883 302.160706 5434.439941 320.172791 16436.119141 400.129395 54245.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013936503 PEPMASS=400.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Deoxy-cylindrospermopsin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN=C3N[C@@]([H])(CC4=CC(=O)NC(=O)N4)C[C@@]([H])(C[C@]([H])(OS(O)(=O)=O)[C@@H]1C)N23 INCHI=InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 INCHIAUX=UQRKOHUZCZBNCN-GATYQTQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936503 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936503 SCANS=2722 52.917999 7885.919922 154.676804 4972.580078 176.118301 18328.359375 194.128998 56641.96875 274.086304 31546.009766 302.161804 13121.290039 320.172302 40929.789062 400.128296 6516.069824 END IONS BEGIN IONS TITLE=CCMSLIB00013936504 PEPMASS=400.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Deoxy-cylindrospermopsin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN=C3N[C@@]([H])(CC4=CC(=O)NC(=O)N4)C[C@@]([H])(C[C@]([H])(OS(O)(=O)=O)[C@@H]1C)N23 INCHI=InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 INCHIAUX=UQRKOHUZCZBNCN-GATYQTQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936504 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936504 SCANS=2723 52.919601 7347.189941 176.118195 77416.789062 194.128906 179691.96875 274.086304 14110.589844 320.172699 10279.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013936505 PEPMASS=400.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Deoxy-cylindrospermopsin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN=C3N[C@@]([H])(CC4=CC(=O)NC(=O)N4)C[C@@]([H])(C[C@]([H])(OS(O)(=O)=O)[C@@H]1C)N23 INCHI=InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 INCHIAUX=UQRKOHUZCZBNCN-GATYQTQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936505 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936505 SCANS=2724 52.917198 15728.900391 52.919399 6663.180176 52.919998 14985.610352 176.118103 148569.421875 194.128906 315121.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013936506 PEPMASS=400.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Deoxy-cylindrospermopsin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN=C3N[C@@]([H])(CC4=CC(=O)NC(=O)N4)C[C@@]([H])(C[C@]([H])(OS(O)(=O)=O)[C@@H]1C)N23 INCHI=InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 INCHIAUX=UQRKOHUZCZBNCN-GATYQTQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936506 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936506 SCANS=2725 52.917301 9828.599609 52.9189 13397.879883 52.9198 9483.980469 94.064796 7578.069824 108.080299 6548.160156 136.086594 32457.929688 159.091705 13417.330078 176.118195 128227.65625 194.128799 244343.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013936507 PEPMASS=400.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Deoxy-cylindrospermopsin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN=C3N[C@@]([H])(CC4=CC(=O)NC(=O)N4)C[C@@]([H])(C[C@]([H])(OS(O)(=O)=O)[C@@H]1C)N23 INCHI=InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 INCHIAUX=UQRKOHUZCZBNCN-GATYQTQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936507 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936507 SCANS=2726 52.918098 17186.689453 52.918701 6631.72998 80.0495 4075.459961 94.064796 13996.040039 108.080803 14850.820312 120.080803 5800.439941 136.086807 58425.140625 159.091599 15641.049805 176.118195 87321.3125 194.128906 141871.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013936508 PEPMASS=400.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="7-Deoxy-cylindrospermopsin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CN=C3N[C@@]([H])(CC4=CC(=O)NC(=O)N4)C[C@@]([H])(C[C@]([H])(OS(O)(=O)=O)[C@@H]1C)N23 INCHI=InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 INCHIAUX=UQRKOHUZCZBNCN-GATYQTQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936508 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936508 SCANS=2727 93.057098 9003.610352 94.064796 15498.19043 96.054497 5452.529785 106.064796 5631.359863 108.080399 10787.839844 136.086807 24992.400391 147.672104 16235.919922 147.680206 7241.169922 147.694107 14629.230469 147.703003 14941.219727 159.092102 6110.47998 176.118103 101578.078125 194.128799 228852.21875 274.085999 7176.970215 320.172089 9316.889648 END IONS BEGIN IONS TITLE=CCMSLIB00013936509 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Epi-Cylindrospermopsin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-YUQKHPEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936509 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936509 SCANS=2728 52.918201 26848.009766 52.920399 3738.610107 113.101303 1650.76001 274.085297 3386.52002 336.168793 3079.699951 416.124115 31102.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013936510 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Epi-Cylindrospermopsin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-YUQKHPEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936510 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936510 SCANS=2729 52.918098 9467.179688 52.920502 2790.580078 154.6633 5160.459961 154.675903 3695.570068 176.118103 8613.419922 194.128906 26538.310547 274.085999 18886.949219 318.158386 6294.839844 336.167908 16724.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013936511 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Epi-Cylindrospermopsin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-YUQKHPEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936511 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936511 SCANS=2730 52.9175 13676.919922 52.9179 2641.040039 52.918701 3913.040039 52.9193 3633.129883 52.919998 7044.189941 154.6772 4033.120117 176.118301 35528.878906 194.128906 95669.546875 274.085693 4840.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013936512 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Epi-Cylindrospermopsin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-YUQKHPEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936512 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936512 SCANS=2731 52.9174 3738.310059 52.9179 2575.959961 52.918701 13399.009766 52.919701 5039.47998 52.9202 3472.929932 154.663406 4600.25 176.118301 54169.351562 194.128906 120973.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013936513 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Epi-Cylindrospermopsin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-YUQKHPEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936513 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936513 SCANS=2732 52.9174 8105.830078 52.917999 3563.22998 52.918499 3861.699951 52.919399 12032.44043 136.086899 6995.410156 154.677307 7840.589844 176.118393 48599.039062 194.128906 91470.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936514 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=7-Epi-Cylindrospermopsin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-YUQKHPEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936514 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936514 SCANS=2733 52.917 3220.290039 52.917999 14975.040039 52.9188 3461.030029 52.919399 5851.589844 52.9202 2010.280029 94.064499 3327.48999 136.086594 16294.25 159.091904 3308.26001 176.118103 34122.128906 194.128799 52169.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013936515 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="7-Epi-Cylindrospermopsin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-YUQKHPEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936515 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936515 SCANS=2734 136.086594 5935.759766 147.666306 7949.970215 147.672195 12158.400391 147.675995 6654.939941 147.680893 9920.790039 147.694901 11208.549805 147.701202 10730.240234 147.705307 12612.379883 176.118393 42029.070312 194.128799 85658.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013936516 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anatoxin A_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(C)=O INCHI=InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1 INCHIAUX=SGNXVBOIDPPRJJ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936516 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936516 SCANS=2735 43.0177 143293.5625 91.054001 241913.515625 105.069702 124479.359375 107.085297 249260.53125 121.101097 67789.15625 131.085403 608782.0625 148.112106 76555.539062 149.095993 1302359.5 166.122696 2355418.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936517 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anatoxin A_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(C)=O INCHI=InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1 INCHIAUX=SGNXVBOIDPPRJJ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936517 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936517 SCANS=2736 43.017601 560969.1875 79.054001 117128.789062 81.069603 51360.378906 82.064903 36515.761719 91.054001 331100.875 93.069702 107472.421875 105.069702 180415.078125 106.065002 72009.289062 107.085403 288456.5 108.080597 47984.851562 120.080597 36722.351562 121.064598 29004.169922 121.101097 86476.539062 123.080399 48117.851562 131.085403 701243.625 148.112106 43975.289062 149.0961 520090.21875 166.122696 343422.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013936518 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Anatoxin A_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(C)=O INCHI=InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1 INCHIAUX=SGNXVBOIDPPRJJ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936518 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936518 SCANS=2737 43.0177 597669.125 51.022701 50913.0 65.038399 52808.519531 77.038399 27851.279297 79.054001 87613.75 91.054001 162798.984375 95.048897 105185.65625 105.044601 21216.449219 105.069702 24531.660156 115.0541 26265.009766 147.702194 27294.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013936519 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anatoxin A_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(C)=O INCHI=InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1 INCHIAUX=SGNXVBOIDPPRJJ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936519 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936519 SCANS=2738 43.0177 803001.8125 79.054001 206108.125 81.069702 52619.53125 82.064903 45105.070312 91.054001 392446.75 93.069702 107712.601562 95.049004 41603.398438 105.069702 149805.578125 106.065002 59200.269531 107.085403 127242.15625 108.080704 30887.570312 116.061897 42425.871094 129.069794 33146.96875 131.085495 290988.5 149.0961 67183.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013936520 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anatoxin A_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(C)=O INCHI=InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1 INCHIAUX=SGNXVBOIDPPRJJ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936520 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936520 SCANS=2739 43.0177 828044.1875 67.054001 37978.679688 79.054001 218393.09375 81.069603 39529.738281 82.064903 39034.480469 91.054001 405062.0625 93.069702 53307.671875 95.048897 92328.820312 103.054001 39888.828125 105.069702 90411.34375 106.064903 44571.148438 116.061897 57895.730469 131.085403 71297.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013936521 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anatoxin A_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(C)=O INCHI=InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1 INCHIAUX=SGNXVBOIDPPRJJ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936521 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936521 SCANS=2740 43.0177 819688.75 65.038399 57863.921875 67.054001 33554.410156 77.038399 45715.679688 79.054001 166381.765625 91.054001 317714.59375 95.048897 147009.34375 103.054001 35859.558594 105.069702 37984.078125 115.054001 40791.078125 116.061897 41795.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013936522 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anatoxin A_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(C)=O INCHI=InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1 INCHIAUX=SGNXVBOIDPPRJJ-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936522 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936522 SCANS=2741 41.038399 28383.720703 42.033699 4306.899902 43.0177 760847.6875 43.019798 16608.050781 45.033298 18543.859375 51.022701 23944.640625 52.918499 17329.849609 53.038399 22172.140625 55.0177 4989.419922 55.054001 23719.179688 56.049301 18437.359375 65.038399 83181.632812 66.046204 3467.73999 67.041397 22013.830078 67.054001 23558.439453 68.049301 27039.720703 69.057098 2727.590088 70.065002 4865.359863 77.038399 57974.210938 79.054001 112678.59375 80.049202 23032.349609 81.069702 9232.94043 82.064903 16456.789062 89.0383 4100.629883 91.054001 207743.90625 93.057098 8106.029785 93.069603 3878.360107 94.065002 7587.959961 95.048897 164196.421875 103.054001 19964.179688 105.044601 33247.738281 105.069702 15140.910156 106.064903 16451.099609 107.048897 5473.919922 115.0541 52459.960938 116.061897 18304.080078 118.065102 2998.469971 128.062103 8947.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013936523 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cylindrospermopsin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-VDPNAHCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936523 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936523 SCANS=2742 52.918201 26848.009766 52.920399 3738.610107 113.101303 1650.76001 274.085297 3386.52002 336.168793 3079.699951 416.124115 31102.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013936524 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cylindrospermopsin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-VDPNAHCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936524 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936524 SCANS=2743 52.918098 9467.179688 52.920502 2790.580078 154.6633 5160.459961 154.675903 3695.570068 176.118103 8613.419922 194.128906 26538.310547 274.085999 18886.949219 318.158386 6294.839844 336.167908 16724.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013936525 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cylindrospermopsin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-VDPNAHCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936525 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936525 SCANS=2744 52.9175 13676.919922 52.9179 2641.040039 52.918701 3913.040039 52.9193 3633.129883 52.919998 7044.189941 154.6772 4033.120117 176.118301 35528.878906 194.128906 95669.546875 274.085693 4840.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013936526 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cylindrospermopsin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-VDPNAHCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936526 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936526 SCANS=2745 52.9174 3738.310059 52.9179 2575.959961 52.918701 13399.009766 52.919701 5039.47998 52.9202 3472.929932 154.663406 4600.25 176.118301 54169.351562 194.128906 120973.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013936527 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cylindrospermopsin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-VDPNAHCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936527 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936527 SCANS=2746 52.9174 8105.830078 52.917999 3563.22998 52.918499 3861.699951 52.919399 12032.44043 136.086899 6995.410156 154.677307 7840.589844 176.118393 48599.039062 194.128906 91470.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936528 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cylindrospermopsin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-VDPNAHCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936528 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936528 SCANS=2747 52.917 3220.290039 52.917999 14975.040039 52.9188 3461.030029 52.919399 5851.589844 52.9202 2010.280029 94.064499 3327.48999 136.086594 16294.25 159.091904 3308.26001 176.118103 34122.128906 194.128799 52169.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013936529 PEPMASS=416.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cylindrospermopsin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CNC3=N[C@]([H])(C[C@@]([H])(C[C@H](OS(O)(=O)=O)[C@@H]1C)N23)[C@@H](O)C1=CC(=O)NC(=O)N1 INCHI=InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 INCHIAUX=LHJPHMKIGRLKDR-VDPNAHCISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936529 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936529 SCANS=2748 136.086594 5935.759766 147.666306 7949.970215 147.672195 12158.400391 147.675995 6654.939941 147.680893 9920.790039 147.694901 11208.549805 147.701202 10730.240234 147.705307 12612.379883 176.118393 42029.070312 194.128799 85658.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013936530 PEPMASS=180.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homoanatoxin A_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(=O)CC INCHI=InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=VVMQRZZXKNDPOT-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936530 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936530 SCANS=2749 57.033401 445960.46875 91.054199 221236.8125 105.033302 430271.65625 105.069801 107334.8125 106.065102 81082.75 107.085503 130584.007812 135.116806 349157.875 145.101196 601997.75 162.127808 106757.523438 163.111801 1415137.875 180.138306 2956875.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936531 PEPMASS=180.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homoanatoxin A_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(=O)CC INCHI=InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=VVMQRZZXKNDPOT-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936531 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936531 SCANS=2750 57.033401 926847.9375 67.0541 35470.21875 68.0494 42161.398438 79.0541 116818.929688 80.0494 56579.390625 91.054199 281293.6875 93.069801 223890.53125 95.049004 90002.851562 95.085503 68451.789062 105.033401 314202.15625 105.069801 144617.4375 106.065102 148688.453125 107.085503 195919.171875 108.080704 76030.671875 117.069901 205327.8125 119.085602 84677.632812 121.101196 56736.070312 124.112099 59430.160156 135.116898 312557.34375 137.0961 55935.46875 145.101196 556031.6875 162.127899 57996.691406 163.111801 468309.0625 180.138397 370042.375 END IONS BEGIN IONS TITLE=CCMSLIB00013936532 PEPMASS=180.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Homoanatoxin A_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(=O)CC INCHI=InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=VVMQRZZXKNDPOT-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936532 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936532 SCANS=2751 41.038399 40432.660156 43.0177 39928.988281 50.0149 38507.179688 51.022701 140086.453125 53.013199 16917.929688 53.038399 19722.109375 55.054001 25386.630859 56.049301 19445.529297 57.033298 156013.21875 65.038399 66655.757812 67.041496 24453.810547 67.054001 43943.199219 68.049202 32908.511719 77.038399 70447.609375 79.054001 106633.453125 80.049202 32791.949219 81.069702 22999.539062 82.064903 24416.75 91.054001 201487.125 93.069702 37961.578125 95.048897 263497.4375 103.054001 14564.389648 105.033302 11373.570312 105.044601 55653.808594 105.069702 40053.230469 106.065002 18791.910156 115.0541 50153.78125 117.069702 38603.628906 147.668396 17585.550781 147.678101 20219.839844 147.698502 18522.259766 147.707901 13790.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013936533 PEPMASS=180.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homoanatoxin A_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(=O)CC INCHI=InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=VVMQRZZXKNDPOT-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936533 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936533 SCANS=2752 57.033298 838804.75 67.054001 72896.390625 68.049301 45110.011719 77.038399 65383.589844 79.054001 197474.1875 80.049202 55878.269531 81.069603 71599.171875 82.064903 49705.789062 91.054001 338057.5 93.069702 255642.8125 95.048897 228417.3125 105.033302 156769.015625 105.044601 43967.398438 105.069702 148103.171875 106.065002 115999.992188 107.085403 124945.34375 108.080597 52301.679688 117.069702 231294.4375 119.085403 45529.441406 130.077606 46929.851562 135.116806 76934.429688 145.101105 176016.765625 163.111801 53706.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013936534 PEPMASS=180.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homoanatoxin A_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(=O)CC INCHI=InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=VVMQRZZXKNDPOT-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936534 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936534 SCANS=2753 41.038399 30792.269531 43.0177 45599.878906 51.0228 27786.890625 55.054001 46376.480469 56.049301 33077.941406 57.033298 508963.4375 65.038399 26359.199219 67.054001 91016.851562 68.049301 41250.238281 77.038399 104186.648438 79.054001 216145.5625 80.049301 53972.019531 81.069702 69620.117188 82.064903 53626.449219 91.054001 391792.59375 93.069702 143357.6875 95.048897 325154.9375 103.0541 25647.570312 105.033302 57443.160156 105.044601 69647.320312 105.069702 115468.328125 106.065002 62660.550781 107.085403 44796.96875 108.080597 21486.880859 115.0541 58770.039062 117.069702 141865.390625 130.077606 32351.939453 145.101105 24524.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013936535 PEPMASS=180.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homoanatoxin A_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(=O)CC INCHI=InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=VVMQRZZXKNDPOT-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936535 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936535 SCANS=2754 41.038399 45668.160156 43.0177 47806.898438 51.022701 64568.308594 53.038399 19592.289062 55.054001 44891.78125 56.049301 35292.550781 57.033298 248621.953125 65.038399 56455.941406 67.041496 23152.740234 67.054001 82723.84375 68.049301 38649.25 77.038399 128883.671875 79.054001 192662.15625 80.049301 48580.261719 81.069702 42633.519531 82.064903 40181.71875 91.054001 352536.6875 93.069702 49539.320312 95.048897 368337.65625 103.0541 24747.919922 105.044601 80645.359375 105.069702 66754.546875 106.065002 29940.349609 115.0541 84279.960938 117.069801 58093.191406 129.069901 25131.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013936536 PEPMASS=180.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homoanatoxin A_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@@]([H])(N1)C(=CCC2)C(=O)CC INCHI=InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1 INCHIAUX=VVMQRZZXKNDPOT-PSASIEDQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936536 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936536 SCANS=2755 41.038399 56613.878906 43.0177 47559.460938 51.022701 108824.8125 53.038399 27394.980469 55.054001 39221.820312 56.049301 28693.869141 57.033298 114171.0625 65.038399 98508.273438 67.041496 32055.449219 67.054001 59450.179688 68.049301 42159.539062 77.038399 133351.046875 79.054001 145138.84375 80.049301 41345.839844 81.069603 19648.419922 82.064903 26430.060547 91.054001 277670.0625 95.048897 350903.28125 103.054001 20459.089844 105.044601 78207.25 105.069702 34892.351562 115.0541 85766.320312 129.069794 17102.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013936537 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cocaine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2C INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 INCHIAUX=ZPUCINDJVBIVPJ-LJISPDSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936537 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936537 SCANS=2756 52.9174 7903.97998 52.918201 3660.439941 52.9188 9037.620117 52.919498 6464.069824 82.065102 56659.269531 105.0336 38094.558594 108.080803 14633.360352 119.049103 5858.640137 150.091202 42269.101562 182.117401 3187601.0 183.120804 9792.259766 272.128204 24418.339844 304.154205 2130782.0 305.157288 11393.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013936538 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cocaine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2C INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 INCHIAUX=ZPUCINDJVBIVPJ-LJISPDSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936538 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936538 SCANS=2757 44.0494 26029.890625 52.918598 2918.330078 70.065002 4698.569824 77.038597 2653.179932 79.0541 4658.330078 82.065002 527324.125 83.072899 12918.30957 91.0541 44467.320312 93.033401 16911.369141 93.069801 32067.720703 94.065102 13325.150391 95.049004 7925.310059 96.080704 31136.320312 105.033401 329871.78125 105.069801 5153.649902 107.049103 7723.310059 108.080704 145795.03125 109.064499 3073.75 114.091301 3108.889893 118.041298 14291.780273 119.049004 121034.046875 122.096298 67866.5 125.0597 9526.009766 132.080704 9804.759766 150.091293 340536.09375 151.075302 39661.609375 154.086197 31298.470703 164.106705 4786.549805 181.509094 2764.070068 182.117493 4258555.0 182.728806 3014.080078 183.120895 14312.139648 272.128113 24700.539062 304.154297 201032.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013936539 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cocaine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2C INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 INCHIAUX=ZPUCINDJVBIVPJ-LJISPDSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936539 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936539 SCANS=2758 42.033901 9777.839844 44.0494 64752.421875 52.917702 14401.509766 52.919498 12033.5 65.038498 20190.800781 67.041603 5264.990234 67.0541 5150.5 68.0494 20951.890625 70.065002 23387.529297 77.038498 20603.150391 79.0541 33879.050781 81.069801 21814.759766 82.065002 1124564.0 83.0728 89238.976562 84.044296 6558.439941 91.0541 209571.734375 93.033401 113579.78125 93.069801 85986.5 94.065002 53887.179688 95.049004 66599.617188 96.080704 69984.046875 97.064697 25405.419922 105.033401 768220.1875 105.069702 16284.419922 107.049103 15992.679688 107.0728 7786.430176 108.080597 319749.15625 109.064697 15186.080078 114.091301 8505.330078 118.041199 51138.109375 119.049004 357744.1875 121.064796 9600.75 122.060097 5083.799805 122.096298 239182.3125 123.080299 6116.319824 125.059601 39666.789062 132.080704 33315.121094 135.067795 17453.689453 150.091202 455938.375 151.075302 45008.691406 154.086197 66579.648438 164.106903 7212.910156 182.117401 1646342.375 304.1539 6091.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013936540 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cocaine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2C INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 INCHIAUX=ZPUCINDJVBIVPJ-LJISPDSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936540 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936540 SCANS=2759 42.033699 28394.880859 44.0494 61005.699219 65.038399 77919.640625 67.0541 21495.509766 68.049301 72628.65625 70.065002 39448.859375 77.038399 69846.210938 79.0541 84828.453125 81.069702 44517.308594 82.065002 1148791.5 83.0728 180182.34375 91.0541 405246.46875 93.033302 203449.96875 93.069702 81907.023438 94.065002 107259.34375 95.049004 245411.59375 96.080597 78732.0 97.064598 60894.339844 105.033401 911250.75 105.045197 42580.988281 107.0728 25064.470703 108.080597 266937.9375 118.041199 58694.691406 119.049004 345710.65625 122.096298 247305.109375 125.059601 36796.449219 132.080704 31714.039062 135.067795 36567.660156 150.091293 200565.546875 154.086197 52273.96875 182.117493 308412.125 END IONS BEGIN IONS TITLE=CCMSLIB00013936541 PEPMASS=304.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cocaine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2C INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 INCHIAUX=ZPUCINDJVBIVPJ-LJISPDSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936541 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936541 SCANS=2760 42.0336 50631.429688 44.049301 49604.410156 57.057098 25160.660156 65.0383 162895.984375 67.041397 36108.679688 67.054001 44181.949219 68.049202 147393.4375 70.064903 42109.101562 77.0383 163011.59375 79.054001 119262.203125 81.069603 50210.699219 82.064796 1023604.9375 83.072701 205266.78125 91.054001 520267.25 93.033203 172974.984375 93.069603 49275.570312 94.064903 161404.953125 95.048897 560351.9375 96.080498 66552.226562 97.064499 72559.867188 105.033302 781930.4375 105.044502 107632.671875 107.072701 36903.539062 108.080498 156964.859375 118.0411 48347.359375 119.048897 204331.078125 122.096199 139107.375 135.067703 36569.96875 150.091202 52371.210938 154.086197 24583.419922 182.117493 38038.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013936542 PEPMASS=304.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cocaine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2C INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 INCHIAUX=ZPUCINDJVBIVPJ-LJISPDSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936542 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936542 SCANS=2761 42.0336 73921.6875 44.049301 41353.289062 51.022701 42943.210938 57.057098 32909.96875 65.0383 244816.375 67.041397 74657.671875 67.054001 65098.898438 68.049202 217634.296875 70.064903 38911.308594 77.0383 287381.46875 79.054001 128319.648438 80.049202 31677.830078 81.069603 43414.75 82.064796 954177.0 83.072601 167306.796875 91.054001 555910.25 93.033203 104364.0 94.064903 203084.484375 95.048897 965281.125 96.080498 49289.949219 97.064499 58009.28125 105.033203 559050.75 105.044502 195009.515625 107.072701 41472.160156 108.080498 91240.046875 118.0411 34072.648438 119.048897 92401.15625 122.096199 58115.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013936543 PEPMASS=304.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cocaine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C1=CC=CC=C1)N2C INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 INCHIAUX=ZPUCINDJVBIVPJ-LJISPDSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936543 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936543 SCANS=2762 51.022701 121008.640625 65.0383 174994.953125 67.041397 81727.601562 67.053902 36792.261719 68.049202 145764.171875 77.0383 276091.28125 79.053902 79139.109375 80.049202 30832.949219 81.069603 30552.410156 82.064796 888975.25 83.072601 119477.28125 91.053902 378133.59375 93.033203 108854.679688 93.069603 43237.941406 94.064903 153712.296875 95.048798 685195.125 96.080498 49583.019531 97.064499 41256.421875 105.033203 557223.8125 105.044502 141463.734375 108.080498 150431.0625 118.041 36598.710938 119.048897 182215.265625 122.096199 127109.257812 150.091095 119585.773438 182.117401 250484.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013936544 PEPMASS=290.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylecgonine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 INCHIAUX=GVGYEFKIHJTNQZ-RFQIPJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936544 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936544 SCANS=2763 52.9198 8707.540039 82.065002 23770.429688 105.033501 79523.171875 124.112 32873.640625 150.091202 39699.949219 168.101807 1952259.5 272.128113 60488.789062 290.138611 1409675.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936545 PEPMASS=290.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylecgonine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 INCHIAUX=GVGYEFKIHJTNQZ-RFQIPJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936545 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936545 SCANS=2764 44.0494 6300.27002 52.917801 1221.640015 52.918499 2477.550049 52.919899 784.0 67.054199 1258.930054 76.039101 6986.810059 77.038597 3778.790039 82.060097 2565.110107 82.064903 218184.453125 83.0728 13257.200195 84.080597 7270.939941 91.054001 27247.060547 93.033302 862.369995 93.069702 54856.328125 94.065002 8615.480469 95.049004 12206.55957 96.080597 16287.599609 100.0755 38136.679688 105.033302 581587.8125 107.048897 940.280029 108.080597 18055.730469 119.049004 94097.992188 122.096199 51978.378906 124.075401 2310.919922 124.102699 652.280029 124.1119 109047.507812 126.0914 600.890015 132.080795 8029.72998 137.059601 8471.620117 138.091599 1267.869995 140.070602 6967.299805 140.106995 9076.089844 150.077896 1035.949951 150.091202 216360.5 167.563995 573.919983 168.101898 2808034.25 169.105194 6064.859863 272.128387 54542.679688 290.139008 159931.109375 290.173706 1023.609985 END IONS BEGIN IONS TITLE=CCMSLIB00013936546 PEPMASS=290.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylecgonine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 INCHIAUX=GVGYEFKIHJTNQZ-RFQIPJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936546 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936546 SCANS=2765 44.049301 23508.730469 52.9174 7267.549805 52.918201 7577.310059 52.919498 8117.629883 57.057201 5872.330078 67.054001 26487.349609 68.049301 14543.629883 70.065002 5583.47998 77.038399 27006.919922 79.054001 6349.629883 81.069702 13302.719727 82.064903 425206.375 83.048897 11667.290039 83.072701 82626.796875 84.080597 17050.480469 91.054001 146138.4375 93.033302 12203.099609 93.069702 110024.429688 94.064903 32956.648438 95.048897 92677.398438 96.080597 43879.210938 100.0755 70316.992188 105.033302 1132970.25 107.049103 3884.629883 107.0728 3801.48999 108.080597 56805.351562 109.064697 7608.27002 111.0439 8940.549805 117.057198 3716.959961 119.048897 248185.3125 121.064796 3330.719971 122.096199 142123.265625 124.1119 101523.90625 132.080597 28545.800781 135.067703 20325.609375 137.059494 14145.900391 140.070496 21805.050781 140.106903 11985.129883 150.091202 224492.9375 168.101807 1204504.125 272.128296 3908.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013936547 PEPMASS=290.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylecgonine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 INCHIAUX=GVGYEFKIHJTNQZ-RFQIPJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936547 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936547 SCANS=2766 44.049198 24695.050781 57.056999 22521.660156 67.053902 68237.109375 68.049202 49791.421875 77.0383 83217.296875 81.069603 27339.099609 82.064796 426314.21875 83.048798 31658.060547 83.072601 160989.765625 91.053902 285972.78125 93.033203 20422.410156 93.069603 99785.609375 94.064796 52506.488281 95.048798 304560.25 96.080498 50361.199219 100.075401 59778.488281 105.033203 1145857.625 105.0448 56298.019531 108.080498 52790.011719 119.048897 197697.625 122.096199 119931.710938 124.111801 51548.738281 132.080505 24224.480469 135.067596 35934.601562 150.091202 89135.15625 168.101807 269256.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013936548 PEPMASS=290.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylecgonine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 INCHIAUX=GVGYEFKIHJTNQZ-RFQIPJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936548 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936548 SCANS=2767 42.033699 25228.199219 57.057098 32621.679688 65.0383 36297.898438 67.054001 89977.960938 68.049202 86657.453125 77.0383 166205.859375 81.069603 26874.230469 82.064796 376652.375 83.048897 37679.519531 83.072601 158350.46875 91.054001 321144.84375 93.069603 60720.25 94.064903 64684.390625 95.048897 605169.4375 96.080498 39907.828125 100.075401 32386.529297 105.033203 828577.6875 105.044502 122107.890625 107.072701 21911.710938 108.080498 35529.140625 119.048897 93161.53125 122.096199 56359.960938 124.1119 21707.339844 135.067703 30569.570312 168.101898 39125.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013936549 PEPMASS=290.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylecgonine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 INCHIAUX=GVGYEFKIHJTNQZ-RFQIPJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936549 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936549 SCANS=2768 42.0336 35287.191406 51.022701 41435.160156 55.054001 19356.769531 57.057098 36294.519531 65.0383 58838.300781 67.041397 24873.449219 67.054001 86557.773438 68.049202 115208.109375 77.0383 265804.34375 79.054001 21850.240234 81.069603 20424.140625 82.064796 349485.21875 83.048897 26264.480469 83.072701 112811.25 91.054001 293419.25 93.069603 34581.089844 94.064903 72544.15625 95.048897 892489.1875 96.080498 28124.480469 105.033203 482961.3125 105.044502 184075.953125 107.072701 18207.730469 108.080597 23124.089844 119.048897 33088.480469 122.096199 17624.820312 135.067703 16424.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936550 PEPMASS=290.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benzoylecgonine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O INCHI=InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 INCHIAUX=GVGYEFKIHJTNQZ-RFQIPJPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936550 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936550 SCANS=2769 51.022701 119496.007812 65.0383 49400.25 67.041397 29307.619141 67.053902 50583.839844 68.049202 73521.140625 77.0383 223503.96875 82.064796 306204.875 83.072601 83424.257812 91.053902 199294.328125 93.069603 44827.351562 94.064903 56397.199219 95.048798 594824.875 96.080498 25714.179688 100.075401 23715.140625 105.033203 537627.5 105.044502 127829.109375 108.080597 26725.439453 119.048897 83508.148438 122.096199 48345.5 124.111801 20527.070312 147.676498 25399.359375 147.697998 24595.929688 150.091202 38763.421875 168.101807 141771.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013936551 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Hydroxytetrahydrocannabinol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(CO)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1 INCHIAUX=YCBKSSAWEUDACY-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936551 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936551 SCANS=2770 98.983803 255138.578125 133.100906 45008.0 176.989105 51616.21875 193.122101 62757.351562 201.090805 33354.148438 271.169189 45221.011719 295.205811 41467.75 313.216309 1035886.875 331.22641 114792.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013936552 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Hydroxytetrahydrocannabinol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(CO)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1 INCHIAUX=YCBKSSAWEUDACY-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936552 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936552 SCANS=2771 69.069702 23366.990234 71.085297 24834.259766 81.069603 33217.160156 95.085297 70978.882812 98.983902 344926.03125 105.069702 39947.878906 107.085403 46094.109375 109.100998 42331.019531 121.101097 36918.761719 123.0439 19096.939453 133.100998 160313.296875 147.116699 18936.189453 175.111694 120127.953125 193.122299 236178.203125 201.091003 213993.484375 207.137894 33580.191406 215.106705 16486.869141 217.122299 50279.328125 219.137802 27026.560547 224.119507 17300.089844 225.127396 45416.539062 231.138107 46928.121094 233.153595 55987.089844 243.138 59008.28125 245.153702 22390.310547 257.153809 62335.101562 271.169403 86365.0625 295.206085 52037.960938 313.2164 206293.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013936553 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Hydroxytetrahydrocannabinol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(CO)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1 INCHIAUX=YCBKSSAWEUDACY-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936553 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936553 SCANS=2772 41.038399 30642.970703 43.054001 37071.21875 67.053902 27528.919922 69.069603 34095.070312 71.085197 26085.019531 81.069504 44433.230469 91.053902 39224.730469 93.069504 30063.0 95.085197 62744.671875 98.983803 342495.1875 105.069504 130490.8125 107.085197 43381.300781 109.100899 33694.941406 119.085197 28225.080078 121.100899 29057.480469 123.043701 87691.140625 133.100906 128888.703125 137.059494 29932.519531 147.116592 37898.5 175.111603 73733.0625 183.0802 31857.919922 193.122101 253676.46875 201.090805 193625.8125 217.122299 37061.828125 224.1194 24104.800781 231.137802 38770.859375 257.153595 33315.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013936554 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Hydroxytetrahydrocannabinol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(CO)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1 INCHIAUX=YCBKSSAWEUDACY-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936554 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936554 SCANS=2773 41.0383 46895.859375 43.054001 43001.121094 55.053902 32087.919922 57.069599 19301.830078 67.053902 49262.0 69.069504 36193.699219 79.053902 38209.289062 81.069504 50543.160156 91.053802 73023.226562 93.069504 38480.019531 95.048698 20738.169922 95.085197 48540.058594 98.983803 351000.53125 105.069504 203178.109375 107.048798 22088.179688 107.085098 30082.439453 109.0644 31295.029297 109.1008 21102.970703 119.085197 50074.058594 121.0644 19334.189453 123.043701 145447.984375 131.085297 27886.089844 133.100906 61122.980469 137.059402 46193.03125 145.1008 19526.710938 147.116501 28156.669922 155.085297 35774.351562 161.059494 18099.810547 175.111603 22668.390625 183.0802 35376.410156 193.122101 131107.859375 201.090805 62306.699219 209.0961 21546.810547 END IONS BEGIN IONS TITLE=CCMSLIB00013936555 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Hydroxytetrahydrocannabinol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(CO)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1 INCHIAUX=YCBKSSAWEUDACY-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936555 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936555 SCANS=2774 41.038399 52416.769531 43.054001 38018.679688 55.054001 35314.738281 67.053902 64024.699219 69.069504 33657.609375 79.053902 65952.070312 81.069603 57618.808594 91.053902 118561.359375 93.069504 36479.449219 95.048798 49201.128906 95.085197 29317.800781 98.983803 337838.4375 105.069504 208804.75 107.048798 28368.25 107.085197 20297.289062 109.064499 34833.519531 117.069504 23909.630859 119.085297 57765.78125 123.043701 135507.9375 131.085205 23813.609375 133.100906 20293.929688 137.059494 37145.328125 155.085297 38423.398438 165.069702 23012.359375 168.056702 21443.460938 193.122101 37098.488281 209.095901 23742.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013936556 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Hydroxytetrahydrocannabinol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(CO)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1 INCHIAUX=YCBKSSAWEUDACY-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936556 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936556 SCANS=2775 41.038399 58167.558594 43.054001 26480.099609 55.017601 16623.240234 55.054001 38843.699219 65.0383 16879.410156 67.053902 75402.0625 69.069603 21967.619141 79.053902 91568.921875 81.069603 46519.398438 91.053902 152728.0 93.069603 28701.740234 95.048798 78550.796875 98.983902 311409.78125 103.053902 26077.669922 105.069603 171487.171875 107.048798 31267.369141 109.064499 25697.339844 115.053902 28164.0 117.069603 30488.060547 119.085197 41562.410156 123.0438 85195.007812 128.061905 20681.490234 129.069702 24826.810547 137.059601 19980.439453 153.069595 20435.939453 155.085403 23475.330078 165.069702 29182.019531 168.056702 21245.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013936557 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="11-Hydroxytetrahydrocannabinol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(CO)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1 INCHIAUX=YCBKSSAWEUDACY-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936557 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936557 SCANS=2776 55.054001 22029.019531 65.0383 25724.089844 67.053902 42589.75 77.0383 25668.570312 79.054001 57964.800781 81.069603 31464.669922 91.053902 119968.421875 93.069603 25027.550781 95.048897 65503.539062 95.085197 19291.900391 98.983902 305412.25 103.054001 20724.289062 105.069603 129810.242188 107.048897 22721.070312 115.054001 37787.210938 117.069603 22046.580078 119.085297 30673.660156 123.0438 76826.460938 128.061905 25277.310547 133.100998 29395.269531 137.059494 21138.320312 147.676895 26829.240234 155.085403 19537.490234 165.069702 26501.789062 193.122192 76101.179688 201.090897 46594.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013936558 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrahydrocannabinol (THC)_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 INCHIAUX=CYQFCXCEBYINGO-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936558 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936558 SCANS=2777 45.033298 16813.460938 57.069599 18279.960938 71.085197 16571.230469 81.069702 91932.710938 87.0438 17355.800781 89.059303 27695.519531 93.069702 105771.203125 101.059402 26905.810547 107.085403 25194.279297 109.100998 46582.511719 111.0439 11246.280273 123.116699 40003.328125 135.116699 199943.09375 139.111603 13330.490234 181.122101 91188.648438 193.122192 267731.625 203.127594 48124.539062 207.137802 37935.339844 217.122101 12129.259766 219.137894 13891.889648 221.153503 97274.351562 231.137695 25627.300781 233.153503 79176.398438 235.169098 68202.617188 245.153595 11553.019531 247.169205 16236.740234 259.169098 138839.71875 297.2211 12245.19043 315.231506 1156756.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936559 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrahydrocannabinol (THC)_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 INCHIAUX=CYQFCXCEBYINGO-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936559 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936559 SCANS=2778 57.069698 36777.78125 69.069702 61218.648438 71.085297 37931.058594 81.069702 146348.0625 93.069702 264068.375 107.085297 122232.140625 109.100998 118287.226562 111.0439 33347.519531 123.0439 84376.023438 123.1166 75116.101562 135.116699 336317.09375 165.090897 32371.039062 181.122101 85319.34375 193.122192 654894.8125 207.137802 81181.210938 217.122192 34839.089844 221.153503 84759.25 231.137802 59266.371094 233.153595 102433.296875 235.169098 111139.140625 247.169098 50387.578125 259.169189 201034.15625 315.231689 127300.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013936560 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrahydrocannabinol (THC)_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 INCHIAUX=CYQFCXCEBYINGO-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936560 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936560 SCANS=2779 41.038399 43766.160156 43.054001 39904.339844 45.033298 27395.339844 55.054001 36766.5 57.069599 44237.789062 67.053902 40668.699219 69.069603 118811.070312 71.085197 38979.851562 79.053902 50806.578125 81.069603 143280.9375 91.054001 35524.96875 93.069603 270865.75 95.048897 24291.939453 95.085197 33474.160156 107.085297 180655.984375 109.064499 29664.140625 109.100899 94265.851562 111.0438 32134.949219 119.085297 24628.339844 121.064499 35155.058594 121.100899 29030.240234 123.0438 370689.71875 123.116501 39783.449219 135.116592 141450.5 137.059494 57650.609375 151.075104 26607.419922 163.074997 23607.189453 165.090897 45488.109375 177.127197 29717.880859 193.122192 512280.125 207.137695 31754.830078 217.122192 35705.660156 231.137894 53865.878906 233.153702 34160.03125 235.169205 26284.890625 259.169312 71166.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013936561 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrahydrocannabinol (THC)_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 INCHIAUX=CYQFCXCEBYINGO-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936561 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936561 SCANS=2780 41.0383 68713.210938 43.054001 49147.519531 55.053902 60741.570312 57.069599 44572.121094 67.053902 71499.476562 69.069504 134148.046875 79.053902 78057.773438 81.069504 150436.5625 91.053902 87939.703125 93.069504 226273.0625 95.048798 74527.492188 95.085197 33088.859375 105.069504 45395.171875 107.048798 41108.070312 107.085197 145960.1875 109.064499 60388.691406 109.1008 51628.160156 119.085197 30885.189453 121.0644 45890.789062 123.043701 543802.0625 135.116592 34469.070312 137.059402 69206.726562 193.122192 206382.921875 231.137802 26368.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013936562 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrahydrocannabinol (THC)_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 INCHIAUX=CYQFCXCEBYINGO-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936562 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936562 SCANS=2781 41.038399 90823.210938 43.054001 47877.738281 55.017601 23824.099609 55.054001 68282.296875 57.069599 36972.300781 67.054001 110850.6875 69.069603 108110.46875 77.0383 24675.810547 79.053902 96910.953125 81.069603 136671.09375 91.054001 152764.15625 93.069603 159057.015625 95.048798 153119.515625 95.085297 26384.550781 105.069603 64380.789062 107.048897 55590.078125 107.085297 78047.367188 109.064499 60218.28125 121.064499 34915.808594 123.0438 421082.375 137.059494 46456.421875 193.122299 52880.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013936563 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrahydrocannabinol (THC)_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 INCHIAUX=CYQFCXCEBYINGO-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936563 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936563 SCANS=2782 41.038399 106046.171875 43.017601 15881.650391 43.054001 38515.738281 45.033298 16318.19043 52.9188 13134.69043 53.0383 12921.110352 55.017601 39024.03125 55.054001 72086.492188 57.069599 23091.470703 65.0383 26887.820312 67.053902 134629.90625 69.033302 10107.400391 69.069603 75033.523438 77.0383 40217.671875 79.053902 113895.171875 81.069603 109154.15625 91.053902 198383.625 93.069603 96029.1875 95.048798 210988.40625 95.085297 15023.730469 103.053902 11274.730469 105.044502 27425.929688 105.069603 68016.109375 107.048897 55100.21875 107.085297 36101.710938 108.056702 11242.280273 109.064598 41645.078125 115.054001 12374.089844 117.069603 12157.780273 119.085297 13845.75 121.064499 20210.869141 123.0438 232439.0 128.061707 11343.610352 136.051697 15809.509766 137.059494 23280.449219 147.0439 13755.160156 160.051804 12340.379883 161.059494 16498.199219 174.067398 18974.919922 187.075302 11425.719727 END IONS BEGIN IONS TITLE=CCMSLIB00013936564 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tetrahydrocannabinol (THC)_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 INCHI=InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 INCHIAUX=CYQFCXCEBYINGO-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936564 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936564 SCANS=2783 51.022598 15272.580078 55.017502 20455.900391 55.053902 43164.160156 57.069599 17649.240234 65.0382 32246.259766 67.053902 74282.1875 69.069504 64985.921875 77.0382 42617.320312 79.053902 86514.710938 81.069504 81205.992188 91.053802 136358.375 93.069504 116870.34375 95.048798 146788.140625 95.085098 14670.75 105.044403 21579.380859 105.069504 41472.980469 107.048798 38275.328125 107.085197 67115.898438 109.0644 33365.828125 109.1008 21993.339844 115.053902 18782.300781 119.085197 17319.699219 121.064499 23678.609375 123.043701 266178.125 135.116592 21151.009766 137.059402 32828.949219 147.671906 23057.810547 147.695694 17618.199219 147.703705 24509.269531 193.122192 127640.546875 231.137894 19616.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013936565 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Monoacetylmorphine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC(C)=O INCHI=InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 INCHIAUX=JJGYGPZNTOPXGV-SSTWWWIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936565 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936565 SCANS=2784 52.917198 3458.340088 52.917801 3446.919922 52.918201 7745.850098 52.918598 1909.569946 52.919102 5250.959961 52.919701 4187.950195 52.9203 563.469971 58.0648 5327.399902 165.069794 444.23999 193.064194 5085.549805 211.074997 22099.169922 219.080002 1671.48999 268.133087 12538.839844 286.1427 651.210022 328.154297 1281612.5 328.196014 794.539978 329.157013 12024.110352 END IONS BEGIN IONS TITLE=CCMSLIB00013936566 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Monoacetylmorphine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC(C)=O INCHI=InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 INCHIAUX=JJGYGPZNTOPXGV-SSTWWWIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936566 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936566 SCANS=2785 44.0494 14002.709961 58.064999 74507.5 165.069702 39997.230469 183.080307 37943.308594 191.085297 26108.060547 193.064697 105618.890625 201.090897 11439.040039 209.059601 18111.470703 211.075302 247094.78125 219.080307 30496.810547 221.095993 11798.139648 229.0858 18972.060547 237.090897 18511.179688 239.1064 12681.450195 268.133209 73459.179688 286.144012 14617.700195 328.154388 735563.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936567 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Monoacetylmorphine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC(C)=O INCHI=InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 INCHIAUX=JJGYGPZNTOPXGV-SSTWWWIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936567 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936567 SCANS=2786 43.0177 32948.398438 44.049301 36307.328125 52.917801 15639.459961 52.919498 10052.370117 55.0177 16277.490234 58.064899 130284.171875 91.054001 18967.929688 153.069794 11705.030273 155.085403 21885.189453 165.069702 232487.5625 173.059494 17004.640625 179.085403 11068.05957 181.064606 42527.570312 181.100998 10718.429688 183.080307 125282.132812 185.059402 18078.189453 187.075195 11649.490234 191.085403 99345.046875 193.064697 206100.234375 193.100693 13889.120117 201.090897 54536.929688 207.080399 11522.419922 209.059601 69627.890625 209.095993 21194.949219 211.075302 317208.96875 219.080307 54207.539062 221.095901 18820.919922 227.070099 15486.110352 229.0858 35164.859375 237.091003 30807.960938 239.106293 10334.55957 268.133209 53463.488281 286.143799 13648.19043 328.154388 156374.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013936568 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Monoacetylmorphine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC(C)=O INCHI=InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 INCHIAUX=JJGYGPZNTOPXGV-SSTWWWIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936568 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936568 SCANS=2787 43.0177 72827.351562 44.049301 38924.078125 55.017601 21574.720703 58.064899 96317.90625 91.054001 40949.820312 141.069794 26779.099609 153.069702 58976.550781 155.085403 64101.761719 165.069794 416122.125 173.059601 23105.109375 181.064697 113140.257812 183.080399 129969.820312 185.059692 35632.878906 190.077698 26425.339844 191.085495 126745.851562 193.064804 106189.570312 201.091003 46937.019531 209.059799 77284.53125 211.075394 132292.953125 219.080505 31892.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013936569 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Monoacetylmorphine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC(C)=O INCHI=InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 INCHIAUX=JJGYGPZNTOPXGV-SSTWWWIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936569 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936569 SCANS=2788 43.0177 149188.25 44.0494 61480.871094 55.0177 35268.890625 58.064999 89368.273438 91.0541 85311.28125 115.0541 38429.578125 117.069801 36890.410156 141.069794 60674.871094 145.064804 41720.398438 147.044098 28503.75 152.061996 50628.390625 153.069794 204599.53125 155.085495 120919.398438 157.064804 72914.117188 165.069794 710608.5 166.077393 37525.96875 168.0569 28317.900391 178.077698 42872.75 179.085602 29283.75 181.064804 234940.390625 183.080399 105147.679688 185.059692 42867.140625 189.069901 37921.71875 190.077805 82870.992188 191.085495 128186.429688 193.064896 47220.921875 194.072601 26080.019531 209.059799 64671.019531 211.075394 52588.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013936570 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Monoacetylmorphine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC(C)=O INCHI=InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 INCHIAUX=JJGYGPZNTOPXGV-SSTWWWIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936570 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936570 SCANS=2789 43.0177 161168.546875 44.049301 56855.761719 55.0177 29539.009766 58.064999 58221.691406 91.054001 94049.859375 115.0541 80609.453125 117.069801 34036.671875 128.061905 39151.25 129.069794 37531.769531 141.069794 63642.53125 145.064804 49382.070312 147.044006 26079.339844 152.061996 152808.078125 153.069794 259771.5625 155.085495 86482.398438 157.064804 88707.632812 165.069794 666657.8125 166.077393 35884.539062 168.0569 36801.941406 169.064697 27818.810547 178.077698 53974.378906 181.064697 212099.828125 183.080399 36523.28125 189.069901 93901.828125 190.077698 84132.640625 191.085403 57172.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013936571 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="6-Monoacetylmorphine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=C[C@@H]2OC(C)=O INCHI=InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 INCHIAUX=JJGYGPZNTOPXGV-SSTWWWIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936571 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936571 SCANS=2790 58.064999 70238.9375 91.0541 76285.53125 115.0541 109864.3125 128.061905 62200.601562 139.054092 31696.179688 141.069702 44509.75 145.064697 40769.058594 152.061996 220137.9375 153.069794 140742.9375 155.085403 61155.761719 157.064697 41279.089844 164.061996 39722.011719 165.069794 539231.5625 169.064697 37438.859375 178.077805 33563.550781 181.064697 145772.40625 183.080399 97899.359375 185.059692 28261.269531 189.069901 91993.671875 190.077698 47775.859375 191.085495 102716.882812 193.064804 99904.8125 201.091003 36720.488281 209.059799 70144.578125 211.075394 141567.046875 219.080597 36329.300781 328.154694 61606.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013936572 PEPMASS=345.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Nor-9-carboxy-delta-9-tetrahydrocannabinol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1OC2(C)C)C(O)=O INCHI=InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1 INCHIAUX=YOVRGSHRZRJTLZ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936572 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936572 SCANS=2791 52.919102 11513.179688 95.085297 11038.330078 109.100899 13408.80957 123.043602 10142.660156 165.090698 17609.099609 181.121994 16565.039062 193.122101 35211.789062 211.205597 50227.648438 299.200592 161144.296875 327.195587 392167.09375 345.206085 312767.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013936573 PEPMASS=345.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Nor-9-carboxy-delta-9-tetrahydrocannabinol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1OC2(C)C)C(O)=O INCHI=InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1 INCHIAUX=YOVRGSHRZRJTLZ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936573 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936573 SCANS=2792 69.069702 23261.019531 95.085297 39151.210938 119.085403 107651.84375 123.0438 48496.441406 147.080307 27441.740234 161.095993 40356.53125 165.090897 27455.480469 187.075302 46606.789062 193.122192 164202.609375 217.122299 35013.769531 229.122192 60967.820312 231.138107 29142.449219 257.117401 23593.349609 257.153595 39439.238281 299.200714 270903.375 327.195587 97639.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013936574 PEPMASS=345.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Nor-9-carboxy-delta-9-tetrahydrocannabinol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1OC2(C)C)C(O)=O INCHI=InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1 INCHIAUX=YOVRGSHRZRJTLZ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936574 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936574 SCANS=2793 41.038399 22013.070312 43.054001 28151.150391 52.9184 12471.219727 57.069698 15761.05957 67.053902 17760.849609 69.069504 57893.738281 71.085197 22392.560547 79.053902 31634.099609 81.069603 18010.189453 91.053902 33635.410156 93.069504 38408.011719 95.085197 49625.230469 105.069504 15235.910156 107.085197 23423.839844 109.100998 12781.370117 111.0439 16699.460938 119.085197 160829.84375 123.043701 87158.523438 137.059402 16574.869141 147.0802 22640.039062 161.059402 23598.619141 161.095901 45234.480469 165.090897 16915.720703 177.127197 16841.619141 187.075195 104655.703125 193.122192 214329.546875 201.054504 13881.080078 207.137894 16454.359375 211.112 14542.610352 217.122192 45453.460938 229.122192 51108.859375 231.138107 40027.949219 243.138 25845.230469 257.153809 28692.880859 299.200897 44514.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013936575 PEPMASS=345.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Nor-9-carboxy-delta-9-tetrahydrocannabinol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1OC2(C)C)C(O)=O INCHI=InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1 INCHIAUX=YOVRGSHRZRJTLZ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936575 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936575 SCANS=2794 41.038399 36300.648438 43.054001 35375.628906 52.917999 17451.330078 52.919498 10001.540039 55.054001 18497.279297 57.069698 14074.379883 67.053902 30146.730469 69.069504 66398.476562 71.085197 13760.410156 79.053902 57663.738281 81.069603 23844.359375 91.053902 79961.570312 93.069603 39540.960938 95.048897 20030.830078 95.085197 35864.289062 105.033096 8116.700195 105.069603 37241.578125 107.048798 13780.349609 107.085197 16096.179688 109.064499 16184.919922 109.100899 7774.27002 111.0438 9651.820312 117.069603 21536.669922 119.085197 119244.59375 121.064201 7724.819824 123.043701 121049.289062 131.085297 9071.269531 133.064407 7876.029785 133.1008 18794.380859 137.059402 26417.980469 141.069702 6915.209961 145.064606 11314.580078 147.044006 8932.950195 147.080399 9341.790039 159.0802 12773.700195 160.051697 7010.680176 161.059494 42458.898438 161.095795 27054.109375 165.090805 7867.549805 169.064606 16986.880859 177.126999 10078.25 183.116302 6134.540039 187.075302 63503.160156 193.122192 121709.921875 201.054398 9044.730469 213.091003 19282.029297 217.122299 29506.580078 229.122498 10321.629883 231.138 18687.160156 243.138397 12795.19043 257.153595 8114.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013936576 PEPMASS=345.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Nor-9-carboxy-delta-9-tetrahydrocannabinol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1OC2(C)C)C(O)=O INCHI=InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1 INCHIAUX=YOVRGSHRZRJTLZ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936576 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936576 SCANS=2795 41.038399 47998.789062 43.054001 34703.921875 52.9174 12628.0 52.9193 14668.990234 55.017601 8075.47998 55.054001 26303.470703 57.069698 13806.959961 67.054001 41349.0 69.069603 55838.78125 79.054001 66124.507812 81.069603 27960.589844 91.054001 117017.390625 93.069603 34813.101562 95.048897 45588.570312 95.085297 27608.660156 103.0541 9463.370117 105.033203 10794.660156 105.069603 59334.789062 107.048897 19334.650391 107.085403 6953.319824 109.064598 22925.009766 115.054001 9379.080078 117.069702 29188.919922 119.085297 63070.609375 121.064499 10944.849609 123.0438 115299.679688 129.069794 9328.389648 131.085297 14348.360352 133.064697 9527.280273 133.101105 13571.129883 137.059601 27195.269531 141.069702 26907.429688 145.064697 13659.25 147.044098 9524.620117 159.080307 10580.230469 160.051895 20383.019531 161.059601 38863.871094 161.096207 7797.779785 169.064697 17779.330078 174.067398 7588.040039 186.0672 10170.80957 187.075394 21085.779297 193.122299 37543.878906 213.090897 20462.919922 217.122406 12220.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013936577 PEPMASS=345.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=11-Nor-9-carboxy-delta-9-tetrahydrocannabinol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1OC2(C)C)C(O)=O INCHI=InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1 INCHIAUX=YOVRGSHRZRJTLZ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936577 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936577 SCANS=2796 41.038399 56187.46875 43.054001 27800.269531 52.9189 23910.490234 55.054001 30053.25 65.038399 13439.580078 67.054001 42922.488281 69.069603 38379.460938 77.0383 12890.570312 79.053902 70757.09375 81.069603 24911.839844 91.054001 138746.21875 93.069603 25186.099609 95.048897 70461.226562 95.085197 12074.0 103.053902 13342.959961 105.033401 11792.759766 105.069603 67283.507812 107.048897 19718.439453 109.064598 16591.470703 115.054001 26525.900391 117.069702 26490.599609 119.085297 27585.910156 123.0438 67729.75 128.061905 13784.299805 129.069595 13350.860352 137.059601 14389.330078 141.069794 31764.769531 145.064606 13138.950195 160.051804 26351.619141 161.059692 22712.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013936578 PEPMASS=345.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="11-Nor-9-carboxy-delta-9-tetrahydrocannabinol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCC(=C[C@@]1([H])C1=C(O)C=C(CCCCC)C=C1OC2(C)C)C(O)=O INCHI=InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1 INCHIAUX=YOVRGSHRZRJTLZ-HZPDHXFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936578 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936578 SCANS=2797 55.017601 7013.990234 55.054001 15670.660156 65.038399 15656.410156 67.053902 28292.589844 69.069603 33784.230469 77.0383 22406.519531 79.053902 54970.878906 81.069603 15132.650391 91.053902 102557.710938 93.069603 23302.869141 95.048897 54657.160156 95.085197 16657.589844 103.054001 13681.910156 105.033401 7082.430176 105.069603 39442.691406 107.048798 14208.610352 107.085403 8611.790039 109.0644 10540.120117 115.054001 29853.019531 117.069603 20094.300781 119.085297 60071.660156 123.0438 66736.851562 128.061798 15744.150391 129.069702 10718.290039 131.048996 10512.320312 133.100906 7585.720215 137.059601 13712.339844 141.069595 18014.820312 145.064697 9873.459961 147.0439 10202.629883 147.665695 11796.959961 147.670807 7660.790039 147.675705 17717.970703 147.696899 22458.25 147.702499 8120.990234 147.706894 14043.570312 147.713501 6397.529785 160.051605 10599.919922 161.059601 23802.759766 161.095901 13829.389648 169.064407 9943.919922 187.075195 41618.691406 193.122299 75834.9375 213.090805 12300.959961 217.122406 15943.44043 229.122299 10884.580078 231.138199 14234.419922 243.137894 9942.450195 257.154114 9660.179688 299.201111 10400.719727 END IONS BEGIN IONS TITLE=CCMSLIB00013936579 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Domoic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936579 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936579 SCANS=2798 52.9175 12983.44043 52.919399 16459.099609 74.023499 55934.25 88.0392 51541.070312 95.085403 38449.609375 126.054901 35333.351562 141.091003 12726.44043 152.070602 16960.580078 161.095993 59467.378906 172.060394 21415.779297 175.111694 40075.289062 191.106598 24937.330078 193.122299 115626.476562 198.076096 36842.808594 202.122696 27852.480469 203.106598 59226.011719 220.133194 58055.25 230.117798 23584.810547 248.128204 125111.0625 266.138794 544999.25 294.133698 45868.988281 312.144287 418678.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013936580 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Domoic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936580 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936580 SCANS=2799 74.023499 148721.5625 80.049301 80845.671875 88.0392 69640.820312 94.065002 19746.509766 95.085403 137632.9375 105.069801 14885.679688 119.085403 48257.371094 126.054901 76436.179688 133.101105 80326.53125 141.090897 17276.710938 145.101105 33363.179688 146.096405 15002.400391 147.080399 18001.050781 147.116699 31578.550781 152.070496 70796.09375 157.101105 29717.880859 161.095993 176677.625 163.075302 16917.310547 165.091003 16480.890625 173.0961 17679.740234 174.127701 27929.439453 175.111694 69887.117188 177.090897 18212.810547 185.095993 19289.390625 191.106598 52893.710938 192.101807 15723.370117 193.122299 110692.523438 198.076004 28150.400391 202.122604 74957.671875 203.106598 37908.421875 220.133194 115298.609375 230.117493 25335.650391 248.128098 69211.4375 266.138611 168480.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013936581 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Domoic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936581 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936581 SCANS=2800 52.918999 20923.410156 55.054001 12522.580078 67.054001 22553.060547 68.049202 12680.660156 74.023399 126222.007812 80.049202 133716.75 84.044197 13517.820312 85.064499 14552.070312 88.039101 48185.929688 91.054001 16836.089844 93.069702 31676.169922 94.064903 32474.019531 95.085297 165192.234375 105.069702 55103.839844 106.064903 35503.160156 107.085403 16038.700195 114.054802 14595.80957 117.069702 14537.669922 119.085403 104558.109375 126.054802 30253.619141 129.069794 13830.540039 131.085403 35320.199219 132.080597 23117.060547 133.064606 18580.390625 133.100998 127836.757812 138.054794 16447.300781 143.085495 19024.75 145.101105 56830.609375 146.096298 27328.019531 147.080399 17756.259766 147.116806 36404.800781 152.070496 70967.40625 157.101105 45594.351562 160.112 16904.689453 161.095993 168411.5625 163.075302 18393.539062 173.096207 21477.589844 174.091293 13460.389648 174.127808 44195.480469 175.111801 35487.890625 177.091095 14278.080078 185.096207 14744.519531 191.106705 27587.359375 192.101898 12754.740234 193.122406 14131.150391 202.122803 44867.539062 220.133301 46730.878906 266.139404 12157.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013936582 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Domoic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936582 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936582 SCANS=2801 52.917999 19444.789062 55.054001 22163.839844 67.053902 45877.328125 68.049202 17957.919922 74.023399 80595.242188 79.054001 16888.330078 80.049202 137782.484375 81.069603 14801.709961 85.028099 17857.900391 88.039001 27276.820312 91.054001 54662.578125 93.069603 54268.898438 94.064903 33836.199219 95.085297 119794.71875 105.069603 125298.65625 106.064903 47747.398438 107.085297 19494.169922 108.080597 17476.339844 117.069702 30327.230469 119.085297 123511.796875 120.080597 17181.859375 121.064598 17200.449219 129.069794 26198.199219 131.085403 48101.800781 132.080597 40504.199219 133.064697 18279.210938 133.100998 111552.367188 134.096298 13717.410156 138.054794 16826.820312 142.077698 24573.269531 143.085495 24925.0 145.101105 54477.691406 146.072601 16151.379883 146.096298 37247.050781 147.116806 18651.210938 152.070602 45655.648438 157.101196 30718.230469 161.0961 89799.0625 174.127808 23295.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013936583 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Domoic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936583 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936583 SCANS=2802 52.919201 17996.519531 55.054001 31882.109375 67.054001 62477.339844 68.049202 23092.869141 74.023399 44567.878906 79.054001 35161.441406 80.049202 128989.289062 81.069603 16711.880859 85.028198 21764.080078 91.054001 115841.351562 93.069702 65204.96875 94.064903 33772.71875 95.048897 23343.640625 95.085297 66496.953125 105.069702 182508.8125 106.064903 46255.71875 108.080597 18952.650391 115.0541 17019.830078 117.069702 48622.28125 119.085403 96321.8125 120.080597 21348.089844 121.064499 24081.859375 128.061905 25931.449219 129.069794 36598.769531 131.085403 40297.25 132.080597 45264.371094 133.100998 63714.859375 142.077606 31330.480469 143.085495 18607.230469 145.101196 29806.429688 146.072601 22265.429688 146.096298 27930.689453 152.070602 26443.380859 161.0961 26713.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013936584 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Domoic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936584 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936584 SCANS=2803 41.038399 10136.360352 42.033699 8447.900391 43.0177 14470.879883 52.917702 15766.769531 52.919498 12368.269531 53.038399 14298.070312 55.054001 40416.28125 56.049301 14498.160156 57.033298 9599.299805 65.038399 13914.69043 67.054001 63748.730469 68.049301 24585.339844 74.023399 19984.679688 77.0383 16168.759766 79.054001 56038.191406 80.049202 123780.273438 81.069702 16701.679688 85.028198 15667.480469 91.054001 173319.546875 93.069702 54576.320312 94.064903 31061.589844 95.048897 49488.851562 95.085297 29897.410156 103.0541 23227.330078 105.044601 9778.089844 105.069702 191794.96875 106.065002 41570.328125 107.048897 10124.110352 107.0728 13059.320312 107.085403 9942.75 108.080597 16901.400391 109.064598 10062.389648 115.0541 36369.609375 116.061996 11493.509766 117.057297 17392.310547 117.069702 56405.738281 118.065002 18786.410156 119.085403 60852.21875 120.080597 20378.650391 121.064697 23078.029297 128.061996 40357.53125 129.069794 36448.429688 130.065094 15166.509766 130.077606 15769.459961 131.072906 19049.130859 131.085495 25696.570312 132.080704 37361.410156 133.101105 25651.089844 141.069794 14247.870117 142.077698 27857.339844 143.085602 9967.589844 144.080704 16805.289062 145.064804 15783.200195 145.101303 10118.820312 146.072601 17566.0 146.096298 20828.869141 152.070694 14781.719727 END IONS BEGIN IONS TITLE=CCMSLIB00013936585 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Domoic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936585 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936585 SCANS=2804 53.038399 15730.629883 55.054001 23977.25 65.038399 23207.869141 67.054001 39988.96875 68.049202 17007.400391 74.023399 33645.351562 77.0383 31706.669922 79.054001 43026.230469 80.049202 105911.757812 91.054001 130280.101562 93.069702 35656.488281 94.064903 26467.939453 95.048897 58777.488281 95.085297 53359.21875 103.0541 21851.599609 105.069702 114208.4375 106.064903 32496.75 115.054001 44040.308594 117.057198 17157.019531 117.069702 35143.890625 118.065002 15689.219727 119.085403 61706.570312 128.061905 32526.480469 129.069702 25109.449219 130.065002 14011.629883 131.085403 25409.630859 132.080597 26810.779297 133.100998 47985.179688 142.077606 15517.969727 145.101105 24674.179688 146.096298 20244.589844 147.673996 23119.640625 147.695404 16706.740234 147.703796 19736.75 152.070602 22109.509766 161.095993 39226.808594 END IONS BEGIN IONS TITLE=CCMSLIB00013936586 PEPMASS=842.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 1_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(C[C@@]2([H])O[C@@]3(CC[C@]4(CC=C[C@H](O4)\C=C\CCC(O)=O)O3)[C@H](C)C[C@@]2([H])O1)[C@@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@@H](C)C[C@@]([H])(O1)[C@@]1([H])O[C@]3(C[C@@]1([H])O2)NC[C@H](C)C[C@@H]3C INCHI=InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36+,37-,38+,40-,41+,42+,43-,44-,45-,46+,47+/m0/s1 INCHIAUX=BVZWTQCTAVYACS-KVMDXSSSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936586 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936586 SCANS=2805 40.472401 1792.890015 41.391701 1252.869995 49.303699 1900.430054 49.706902 1642.27002 50.2281 1276.949951 50.7897 1312.589966 52.916599 19718.710938 52.918301 35989.390625 52.920101 25740.439453 55.8158 1604.839966 56.852501 1807.640015 57.934799 2046.22998 65.509399 1436.439941 66.211899 1903.319946 66.222198 1349.050049 71.6959 1312.569946 81.010498 2017.609985 83.309502 1581.75 84.045998 1237.599976 88.213303 1903.569946 92.620399 1593.709961 96.224602 1849.180054 107.897301 1318.459961 108.1754 1517.449951 116.694504 1354.079956 122.174202 1065.540039 123.2183 2022.939941 128.616898 2201.629883 131.854599 975.890015 139.552399 2119.340088 154.661697 5200.930176 154.678802 11411.120117 180.043594 1072.709961 187.490204 2403.669922 194.980804 1677.829956 223.873398 1218.410034 233.224106 1715.02002 245.2332 1954.030029 245.285095 2165.110107 253.403503 1863.75 293.828888 1414.51001 313.099213 1534.170044 366.643494 1621.880005 394.487793 2198.300049 397.566315 2123.840088 520.630981 1187.050049 524.267029 2372.52002 571.067627 1470.569946 681.177979 1936.109985 806.153625 2061.780029 824.497314 3524.23999 841.336487 1030.380005 842.505493 18652.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013936587 PEPMASS=842.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 1_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(C[C@@]2([H])O[C@@]3(CC[C@]4(CC=C[C@H](O4)\C=C\CCC(O)=O)O3)[C@H](C)C[C@@]2([H])O1)[C@@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@@H](C)C[C@@]([H])(O1)[C@@]1([H])O[C@]3(C[C@@]1([H])O2)NC[C@H](C)C[C@@H]3C INCHI=InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36+,37-,38+,40-,41+,42+,43-,44-,45-,46+,47+/m0/s1 INCHIAUX=BVZWTQCTAVYACS-KVMDXSSSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936587 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936587 SCANS=2806 52.915798 3126.699951 52.917198 6933.850098 52.918598 9107.120117 52.920101 8499.349609 52.921501 1264.189941 81.033096 15194.639648 95.048897 3195.610107 98.096298 1271.290039 111.080101 1338.189941 113.059502 1215.969971 125.059402 10794.120117 126.127403 2682.340088 135.080002 3848.179932 139.075302 1516.329956 149.0961 1128.910034 151.075195 2154.189941 151.111694 8698.580078 154.122406 15499.05957 154.661499 3414.429932 154.679092 2265.379883 165.091095 4887.740234 168.138107 112759.773438 175.111603 1386.930054 183.101303 9198.049805 189.127594 2739.419922 193.085907 7193.709961 193.122406 2402.429932 219.138107 3112.620117 220.1698 6322.859863 245.153793 2505.449951 262.181305 2224.580078 263.164307 3117.879883 277.144104 7490.569824 327.1586 1086.430054 345.169891 4199.97998 362.269806 14783.25 363.182404 1493.5 462.323792 21142.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013936588 PEPMASS=842.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 1_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(C[C@@]2([H])O[C@@]3(CC[C@]4(CC=C[C@H](O4)\C=C\CCC(O)=O)O3)[C@H](C)C[C@@]2([H])O1)[C@@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@@H](C)C[C@@]([H])(O1)[C@@]1([H])O[C@]3(C[C@@]1([H])O2)NC[C@H](C)C[C@@H]3C INCHI=InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36+,37-,38+,40-,41+,42+,43-,44-,45-,46+,47+/m0/s1 INCHIAUX=BVZWTQCTAVYACS-KVMDXSSSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936588 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936588 SCANS=2807 41.038399 10450.480469 43.017601 26482.0 52.917099 10429.780273 52.918301 15701.25 52.919601 16524.070312 53.0383 12206.0 55.017502 22815.759766 55.053902 18426.300781 67.053902 35792.429688 69.033096 59715.449219 69.069504 19723.349609 70.064796 30982.810547 79.053902 33246.648438 81.033096 200168.59375 81.069504 54942.988281 83.048798 10129.830078 83.085197 9863.509766 84.080498 15315.259766 85.028198 9228.070312 85.0644 29722.589844 91.053902 41615.421875 93.069504 81647.3125 95.048798 122936.0625 95.085197 40126.148438 97.0644 57817.859375 98.0961 13411.94043 99.0438 10000.240234 101.023102 9693.099609 105.069603 58943.378906 107.048897 14852.830078 107.085197 48495.988281 109.064499 68520.171875 109.100899 35212.28125 110.096199 26697.039062 111.0802 61539.511719 112.111801 15595.450195 113.059402 20854.560547 117.069603 12804.299805 119.085197 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171.116806 11952.870117 173.095993 10105.650391 175.075302 22138.140625 175.111694 11927.139648 176.143295 11504.259766 178.122696 21145.009766 180.138199 19424.380859 183.101501 12986.639648 189.091003 10308.400391 189.127396 12164.459961 192.138306 9892.169922 193.0858 22755.859375 194.1539 35675.039062 197.140503 9990.549805 198.148697 9298.419922 202.159103 42429.691406 203.143097 11654.099609 210.149002 11384.450195 212.164795 9261.30957 216.174606 20926.070312 218.190506 10065.040039 219.138107 9195.900391 220.1698 50288.601562 234.185501 19670.470703 244.169998 8833.990234 262.180695 17672.169922 362.270386 20674.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013936589 PEPMASS=842.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 1_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" 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257.155396 1440.900024 258.462189 505.73999 259.133514 18494.539062 259.168304 3002.290039 262.117798 447.410004 262.180298 88159.296875 263.164703 10897.370117 265.086395 1005.02002 269.153992 482.350006 276.951202 514.539978 277.143707 19303.550781 277.179108 1595.859985 280.19101 15550.280273 280.776703 454.980011 281.15329 1664.160034 283.132599 4841.379883 283.16571 1375.310059 283.4534 516.880005 287.163513 1580.839966 288.03891 590.630005 293.678802 540.01001 301.143585 12060.549805 303.251007 482.410004 304.19101 584.48999 304.226807 2698.350098 310.446014 1114.040039 314.881714 1471.640015 318.1138 475.48999 326.246185 638.169983 327.15979 1437.910034 332.828796 500.859985 344.258392 34043.320312 345.170593 656.349976 354.752411 1657.97998 356.259094 3711.419922 360.584808 439.670013 362.269287 212279.109375 363.273102 3846.060059 374.268097 1054.22998 397.02121 481.73999 408.2883 520.039978 410.352692 459.399994 418.168091 529.359985 424.7229 525.150024 426.301086 2566.26001 432.125702 459.23999 437.332703 498.540009 438.828613 532.460022 440.083099 604.76001 444.31131 20373.640625 461.495605 468.880005 462.321503 45300.089844 469.606995 590.460022 474.992493 522.5 475.429291 610.02002 490.4133 822.070007 495.338013 571.929993 504.627106 666.929993 507.810303 506.299988 530.778015 1052.97998 593.901672 666.559998 623.460815 920.52002 627.042175 1550.910034 629.715576 598.400024 643.321228 481.75 676.261475 459.170013 691.74707 509.100006 764.524414 1152.589966 790.673523 463.670013 818.008423 464.720001 824.554626 1619.449951 837.364197 483.029999 838.298584 623.320007 843.448914 510.769989 END IONS BEGIN IONS TITLE=CCMSLIB00013936590 PEPMASS=842.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 1_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(C[C@@]2([H])O[C@@]3(CC[C@]4(CC=C[C@H](O4)\C=C\CCC(O)=O)O3)[C@H](C)C[C@@]2([H])O1)[C@@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@@H](C)C[C@@]([H])(O1)[C@@]1([H])O[C@]3(C[C@@]1([H])O2)NC[C@H](C)C[C@@H]3C INCHI=InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36+,37-,38+,40-,41+,42+,43-,44-,45-,46+,47+/m0/s1 INCHIAUX=BVZWTQCTAVYACS-KVMDXSSSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936590 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936590 SCANS=2809 40.565899 791.440002 40.568401 815.150024 40.793499 556.47998 40.794899 1851.380005 40.968601 746.950012 41.038399 82922.007812 41.135101 500.619995 41.143299 714.929993 41.194 436.559998 42.033699 2000.949951 42.704399 504.859985 42.9146 559.619995 43.017601 166742.140625 43.054001 9775.910156 43.267601 883.159973 44.049099 1530.650024 44.257301 2139.060059 44.329601 844.679993 44.782398 1657.099976 45.0331 2860.570068 45.041599 715.97998 45.476398 873.52002 45.517601 1615.140015 46.359798 524.659973 46.502602 1516.469971 47.2197 1533.920044 47.527199 499.160004 47.587399 755.02002 48.085999 502.899994 48.198101 578.929993 48.9841 760.820007 49.183498 612.289978 49.209 1247.560059 49.492298 794.219971 49.639702 471.01001 50.287899 682.97998 51.022701 13950.179688 51.232498 429.549988 52.185101 582.47998 52.545399 1745.76001 52.8489 491.230011 52.913799 1773.890015 52.915298 2751.919922 52.9174 26740.150391 52.918701 11552.75 52.9202 16924.769531 52.920898 1647.430054 52.922699 2248.169922 53.0383 91273.03125 54.016102 592.580017 54.314201 652.559998 55.017502 173440.0625 55.053902 154718.84375 55.056499 893.280029 55.315899 753.0 56.049198 5097.950195 56.7061 758.630005 57.033199 26169.710938 57.069599 35055.210938 57.703602 2167.939941 57.8074 464.140015 58.064899 5775.919922 58.2966 1208.670044 58.460201 538.890015 58.6702 660.219971 58.7118 447.160004 62.566502 691.109985 62.653702 558.830017 62.6758 1024.099976 65.0383 34727.5 65.047203 905.609985 65.886101 805.320007 65.903198 468.709991 66.075699 2143.919922 66.916199 2041.410034 67.050499 686.309998 67.053902 297227.8125 67.313499 729.049988 68.049301 13568.120117 68.353996 752.0 68.422501 1728.25 68.736 1920.359985 68.996696 2888.169922 69.029602 1205.959961 69.033096 323922.53125 69.069504 123763.429688 69.086098 1695.939941 70.064796 148281.3125 70.638603 495.309998 70.827003 558.75 71.012604 10749.549805 71.048798 43922.050781 71.842003 865.940002 72.080299 826.669983 73.028198 14208.230469 73.928101 773.849976 75.497902 1740.72998 75.817596 2068.76001 77.0383 50407.511719 77.167099 495.480011 77.922096 518.830017 79.053802 276121.78125 79.060204 3915.139893 80.049103 42315.109375 80.220497 531.409973 80.370102 749.26001 80.517403 637.190002 81.033096 704532.625 81.065002 555.059998 81.069504 351310.75 81.075203 2430.620117 82.036499 682.619995 82.064796 54356.609375 83.048798 58468.171875 83.085197 56646.5 83.283997 1592.030029 84.075996 800.320007 84.080399 114312.570312 85.028198 30099.509766 85.0644 83498.6875 85.3806 677.039978 87.793098 492.950012 91.048302 6234.140137 91.053802 353364.03125 91.060699 1653.869995 91.185898 474.450012 92.086601 875.23999 93.063599 4845.950195 93.069504 375503.1875 94.064796 51731.171875 94.071198 2257.290039 94.613403 527.280029 95.042999 6690.379883 95.048798 654092.4375 95.073097 3669.02002 95.079803 2395.52002 95.085197 204868.3125 96.044098 6132.160156 96.080399 63812.578125 97.028397 2001.709961 97.058502 3617.060059 97.0644 367602.3125 98.059898 525.640015 98.0961 40924.699219 99.043701 21660.960938 99.080002 2687.52002 100.4189 976.539978 101.022903 23445.169922 102.7286 775.5 103.053902 23485.660156 103.319199 542.169983 103.468597 916.869995 105.033401 1050.380005 105.044403 28216.019531 105.062698 4615.72998 105.069504 364138.40625 106.064903 12123.349609 106.748596 882.97998 107.048798 64022.058594 107.072899 2996.659912 107.078003 2507.909912 107.085098 216150.9375 108.080498 45674.980469 109.057404 3135.120117 109.0644 249356.53125 109.088303 2055.439941 109.1008 153722.765625 110.059799 9201.280273 110.088402 1838.869995 110.0961 206555.9375 110.1922 774.0 111.043999 20096.580078 111.072304 5015.97998 111.080101 250639.984375 111.103897 48665.730469 112.075401 10224.570312 112.111702 71983.71875 112.353996 1915.430054 113.059402 41591.71875 115.054001 27260.699219 116.061798 2144.179932 117.069603 78974.71875 118.064499 1122.400024 118.5131 643.799988 118.639198 649.840027 119.048798 18374.199219 119.076698 4947.209961 119.085197 267738.75 119.0952 1412.050049 120.080704 21313.589844 120.808098 1578.77002 121.028397 1123.119995 121.055801 1169.23999 121.0644 355873.0625 121.089699 2316.02002 121.1008 73188.53125 121.830299 2080.290039 122.059502 12935.620117 122.071999 565.080017 122.096199 55719.089844 122.105202 736.73999 122.684303 2034.109985 123.0438 2136.139893 123.080101 101736.929688 123.104202 3291.0 123.116501 24891.320312 124.0755 15534.730469 124.111702 136422.6875 124.486702 771.98999 125.049698 3028.070068 125.059402 854006.625 125.096001 843.969971 125.119499 68395.828125 125.129402 843.619995 126.0625 2188.030029 126.091103 1071.01001 126.118103 6959.140137 126.127403 449380.40625 127.075104 18501.109375 127.131104 985.359985 128.061798 45923.011719 128.106506 2258.98999 128.992905 525.900024 129.069595 104810.53125 129.709305 619.080017 130.077393 2997.030029 131.048904 1177.410034 131.085205 108730.09375 131.799301 520.73999 132.0448 784.159973 132.056503 1078.689941 132.080505 9103.160156 132.691406 2790.939941 133.064499 93503.953125 133.090805 2653.590088 133.100906 95493.03125 134.0961 30187.150391 134.449707 984.280029 134.924805 1391.359985 135.069901 3319.530029 135.080093 138236.5625 135.1035 3283.51001 135.116501 3669.030029 135.614395 762.97998 136.075302 4655.330078 136.111801 72711.4375 137.059601 15433.790039 137.095795 98179.390625 138.091293 4508.339844 138.127396 112572.859375 139.075104 69228.3125 141.069702 12034.089844 141.130798 586.97998 141.164597 888.26001 142.077393 25695.660156 143.085297 72044.796875 143.7323 578.309998 144.093307 6704.540039 145.064697 25493.830078 145.100906 67188.671875 146.072403 3790.189941 146.096207 26310.650391 147.0802 130865.132812 147.103897 10114.879883 147.116501 33387.128906 147.609497 1706.319946 148.074402 1543.579956 148.111893 37168.878906 149.059601 19991.230469 149.083694 4596.040039 149.095795 192705.453125 149.119202 1037.75 149.414993 685.929993 149.622192 1893.819946 150.091095 33004.871094 150.127396 177279.5 151.075195 37705.621094 151.111694 42372.011719 151.134598 7490.299805 152.094193 1033.709961 152.106705 256856.90625 152.1436 2482.159912 153.090805 3468.649902 154.122299 312425.1875 154.661697 5155.740234 154.678101 6083.339844 155.085205 25135.419922 155.127899 2028.119995 155.780807 811.52002 156.092896 15436.0 157.064499 6826.939941 157.087906 1198.189941 157.100906 50276.199219 158.095001 814.320007 159.080307 27960.800781 159.116592 24680.070312 160.087906 2230.639893 160.111893 58155.429688 161.095795 49307.0 161.119202 13566.790039 161.132996 3576.780029 162.091293 996.419983 162.127502 88952.046875 162.980499 1226.27002 163.075104 12252.919922 163.111603 40200.101562 163.134003 1065.189941 164.106796 71032.25 164.143295 41095.320312 165.068298 1073.449951 165.090805 113617.796875 165.114395 11015.5 166.078201 1129.780029 166.122406 114214.539062 167.070007 63856.191406 167.084702 10294.980469 167.128006 775.26001 168.138107 43252.5 169.100906 17722.109375 170.108505 2261.02002 171.080307 17523.080078 171.116501 24952.439453 171.3452 606.950012 172.087097 1131.560059 172.111893 3774.409912 173.095795 24677.380859 173.133102 5414.819824 174.127701 17332.630859 175.075195 39173.179688 175.111404 23005.259766 175.1353 29139.919922 176.106598 15985.070312 176.143097 63808.179688 177.091599 2288.459961 177.126099 908.340027 178.122498 88412.023438 178.1586 21945.439453 179.087097 1841.77002 179.128601 815.059998 179.166107 629.599976 180.138107 75190.3125 180.320694 517.809998 181.101303 10170.75 182.117493 3794.560059 182.385498 978.890015 183.076996 666.690002 183.116898 2476.77002 184.132996 2663.580078 185.095901 8634.55957 185.132507 3446.800049 185.180603 815.97998 186.127396 4522.120117 187.111496 6938.109863 187.454803 2080.699951 188.143005 18201.119141 188.509598 1937.869995 189.091003 9345.820312 189.127701 18706.560547 190.121994 4889.700195 190.159103 7416.049805 191.106293 2011.030029 191.130798 660.039978 192.138199 39704.191406 192.174393 16967.970703 193.085205 10042.269531 193.121994 2213.629883 194.108597 1209.72998 194.153702 65733.101562 195.117004 2966.659912 196.133194 19700.080078 197.0961 1135.939941 197.139297 5959.22998 198.148499 10835.889648 199.111694 2715.050049 199.147797 1094.969971 200.143494 12750.169922 201.126999 3458.310059 201.149994 3900.909912 202.123901 1068.25 202.158798 129294.539062 203.1436 6616.149902 203.163696 569.380005 204.137894 1459.939941 204.175095 2147.649902 206.153793 14164.929688 206.190094 1997.180054 210.148895 36064.640625 211.1091 2324.060059 212.143402 1065.329956 212.164398 4328.430176 212.743698 1671.780029 214.158096 800.030029 216.174606 63299.871094 218.154007 10583.580078 218.190506 20051.689453 220.169693 68344.65625 232.169693 1662.079956 234.184906 32002.689453 234.306305 1065.540039 236.165802 1687.219971 236.200394 729.450012 236.8172 589.960022 237.095596 535.549988 238.181702 3275.98999 244.169495 6278.509766 261.675903 555.929993 262.17981 14368.129883 276.430908 779.23999 280.192291 2352.649902 304.770111 541.97998 308.651489 568.179993 310.123901 510.230011 311.481812 1373.290039 342.751312 680.950012 342.936615 733.640015 344.887787 2166.550049 348.549103 922.179993 350.19101 529.52002 362.267792 2699.159912 383.93219 2463.679932 385.495911 1517.660034 387.263794 2407.040039 394.811798 729.369995 402.564514 1093.319946 407.800812 1582.410034 410.494507 519.820007 417.241394 496.549988 441.812195 790.72998 450.240387 1182.650024 454.956604 549.049988 455.496307 1996.849976 463.568604 537.02002 463.998108 540.22998 496.744904 651.679993 501.632599 920.26001 530.367676 600.169983 541.692688 1078.189941 548.945679 2053.340088 549.385925 700.109985 577.152222 826.150024 579.062073 1232.22998 594.572876 559.840027 597.240173 1134.73999 607.604004 928.799988 658.548096 539.47998 686.797729 575.75 705.245605 958.840027 754.151428 619.380005 824.906311 508.450012 836.272217 841.650024 839.179871 678.539978 841.563904 1919.569946 END IONS BEGIN IONS TITLE=CCMSLIB00013936591 PEPMASS=842.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 1_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(C[C@@]2([H])O[C@@]3(CC[C@]4(CC=C[C@H](O4)\C=C\CCC(O)=O)O3)[C@H](C)C[C@@]2([H])O1)[C@@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@@H](C)C[C@@]([H])(O1)[C@@]1([H])O[C@]3(C[C@@]1([H])O2)NC[C@H](C)C[C@@H]3C INCHI=InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36+,37-,38+,40-,41+,42+,43-,44-,45-,46+,47+/m0/s1 INCHIAUX=BVZWTQCTAVYACS-KVMDXSSSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936591 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1123.48999 335.520294 971.609985 344.519012 1533.300049 362.341492 1697.51001 363.189301 956.77002 380.9375 1869.939941 397.592987 2007.839966 409.863495 1526.459961 418.184509 940.200012 425.812012 902.869995 461.063812 2334.370117 478.605988 1597.180054 535.228088 824.359985 587.826721 1108.849976 667.459595 932.159973 668.350708 2000.300049 736.947327 909.090027 799.606018 870.349976 825.666992 1045.459961 838.507629 6110.819824 841.033875 1007.809998 856.515381 13715.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013936594 PEPMASS=856.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 2_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" 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SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC(C)=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI=InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,21,27-29,31-39,41-43,49,52-53H,5,10,12-20,22-25H2,1-4,6-8H3,(H,50,51)/b11-9+/t27-,28+,29+,31-,32+,33-,34-,35+,36+,37-,38-,39+,41+,42+,43+,44-,45+,46-,47-,48-/m1/s1 INCHIAUX=HTORKLPLHJXOOZ-PPWLEYITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936595 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936595 SCANS=2814 43.0177 6115.009766 52.916801 9041.110352 52.918301 22014.800781 52.919498 11752.75 67.054001 7501.390137 69.033203 21937.390625 70.064903 17758.419922 81.033203 162980.046875 81.069603 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12495.969727 162.127502 6287.52002 163.0755 9439.620117 163.111801 16097.870117 164.106903 8830.389648 165.091003 88052.578125 166.122604 20923.179688 167.070297 30337.230469 168.138306 86981.21875 171.116699 7949.77002 173.0961 7051.549805 175.111801 14198.709961 177.090897 8482.69043 177.127502 6102.27002 178.122803 6637.410156 180.138107 10475.740234 181.085999 9357.94043 183.101593 63313.28125 187.112106 6263.680176 189.091003 12233.929688 189.127502 18469.140625 193.085999 45093.671875 193.122299 12134.839844 194.154099 23523.730469 198.148895 8778.879883 202.159195 19641.730469 203.106796 6518.339844 203.143204 22121.490234 207.1017 8704.730469 212.164703 14042.230469 216.174698 6482.049805 217.158905 6853.149902 219.138199 30181.539062 220.169907 67947.070312 227.143295 6959.080078 234.185394 12034.05957 245.154099 11482.209961 262.180603 22257.919922 344.26001 8559.139648 362.269897 55500.289062 462.323792 9551.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013936596 PEPMASS=856.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 2_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC(C)=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI=InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,21,27-29,31-39,41-43,49,52-53H,5,10,12-20,22-25H2,1-4,6-8H3,(H,50,51)/b11-9+/t27-,28+,29+,31-,32+,33-,34-,35+,36+,37-,38-,39+,41+,42+,43+,44-,45+,46-,47-,48-/m1/s1 INCHIAUX=HTORKLPLHJXOOZ-PPWLEYITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936596 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936596 SCANS=2815 41.038502 9046.150391 43.017601 26378.730469 52.916901 9403.450195 52.918201 19831.349609 52.919601 14643.639648 53.038399 11677.839844 55.017601 21511.259766 55.054001 17812.009766 67.054001 34961.410156 69.033203 56259.800781 69.069603 17292.880859 70.064903 26732.150391 71.048897 7671.439941 79.054001 29180.939453 81.033203 199367.0625 81.069603 50965.378906 83.048897 8174.629883 83.085403 9065.200195 84.080498 15516.089844 85.028099 8002.77002 85.064499 26685.710938 91.054001 35288.011719 93.069702 83091.507812 95.048897 108352.15625 95.085297 39405.179688 97.064598 54901.800781 98.096298 10323.389648 99.0439 9912.709961 101.023102 10785.889648 105.069702 52410.890625 107.049004 12949.360352 107.085403 47182.339844 109.064598 62770.46875 109.100998 32251.929688 110.096298 23466.810547 111.080299 63364.03125 112.112 14209.349609 113.059502 18001.400391 119.085403 57118.609375 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183.101593 13688.25 189.091095 8409.570312 189.127701 13413.419922 192.138596 10477.94043 193.086197 19741.550781 194.154205 32414.369141 197.140793 8337.080078 198.1492 8901.910156 202.159393 39514.710938 203.143204 12015.980469 210.149094 8518.570312 212.164993 7805.029785 216.175095 18627.869141 218.190994 10185.269531 219.138306 9068.370117 220.170105 45325.800781 234.185593 17091.050781 244.170303 8082.080078 262.181 15839.44043 362.270508 18511.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013936597 PEPMASS=856.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 2_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" 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7473.299805 176.143097 11491.19043 178.122498 18691.800781 180.138107 16509.369141 192.138107 8773.459961 194.153793 13306.049805 202.158905 26358.789062 210.149002 8843.780273 216.174805 11522.070312 220.169693 13802.719727 234.185303 6821.779785 END IONS BEGIN IONS TITLE=CCMSLIB00013936598 PEPMASS=856.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 2_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC(C)=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C 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253.339996 190.123199 252.429993 190.158707 298.529999 192.138306 4798.939941 194.154099 2668.389893 195.597 502.920013 196.133102 2772.77002 200.143799 379.040009 202.158905 12343.950195 210.148697 2942.889893 216.174805 4846.790039 218.153305 400.5 220.1698 1663.459961 220.941803 394.109985 230.493896 373.350006 234.185501 442.040009 237.367706 254.199997 275.702301 469.359985 288.546387 321.809998 312.008301 241.470001 360.576202 531.01001 371.254608 243.929993 375.987091 484.76001 487.978699 507.579987 511.400696 559.400024 516.422974 467.140015 522.705078 419.720001 590.680786 493.769989 609.057129 288.049988 661.16217 351.480011 784.903076 248.610001 827.639587 241.699997 839.68573 259.839996 856.092896 461.51001 864.946289 530.710022 END IONS BEGIN IONS TITLE=CCMSLIB00013936599 PEPMASS=856.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Azaspiracid 2_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC(C)=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI=InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,21,27-29,31-39,41-43,49,52-53H,5,10,12-20,22-25H2,1-4,6-8H3,(H,50,51)/b11-9+/t27-,28+,29+,31-,32+,33-,34-,35+,36+,37-,38-,39+,41+,42+,43+,44-,45+,46-,47-,48-/m1/s1 INCHIAUX=HTORKLPLHJXOOZ-PPWLEYITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936599 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936599 SCANS=2818 81.033302 193405.0 95.049004 93981.90625 125.059601 293408.46875 126.127701 119297.78125 152.106995 80023.476562 154.122604 157627.9375 165.091095 101021.929688 168.138306 150072.359375 220.1698 113375.21875 362.269592 267457.1875 444.311615 69163.070312 462.322296 226380.6875 654.400208 395626.0625 672.411194 422879.625 802.488708 207932.0 820.499329 1170066.25 821.502625 102476.039062 824.494812 97045.75 838.509521 5096142.5 839.513306 460556.125 856.519897 997389.625 857.523071 91529.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013936600 PEPMASS=828.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 3_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)CC[C@H](C)[C@]([H])(O1)C(=C)C[C@@]12C[C@H](C)C[C@@]([H])(O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI=InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H,4,8,11-13,15-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28+,30-,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+,43+,44-,45-,46-/m1/s1 INCHIAUX=CWFCYVRIWJMEIN-DGHINLKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936600 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936600 SCANS=2819 41.5606 517.059998 41.635601 571.909973 42.284401 398.700012 42.560001 617.169983 42.751801 481.48999 43.258999 629.190002 43.5256 458.5 43.7575 367.339996 43.806599 395.820007 45.045601 412.649994 45.726501 312.890015 46.4006 545.73999 46.9921 367.450012 48.084702 460.720001 48.524899 406.730011 50.115601 435.630005 50.958801 336.380005 50.971401 685.73999 52.914101 610.619995 52.916901 11951.040039 52.918201 28551.060547 52.919601 15155.389648 52.921001 5428.490234 55.937801 321.320007 56.957901 396.690002 57.6106 372.459991 61.521599 412.059998 63.7677 383.410004 64.171402 448.540009 65.061699 411.089996 67.121696 393.839996 71.737396 585.690002 72.041702 670.210022 73.433403 631.22998 73.437401 308.369995 75.824203 429.309998 76.206902 473.230011 79.743401 369.130005 80.065102 495.690002 81.941704 678.869995 83.4935 386.320007 85.337997 541.280029 86.419403 389.799988 88.242897 320.230011 90.117203 281.970001 90.176003 623.570007 90.7239 349.049988 91.906799 628.75 100.142303 803.869995 100.4151 442.970001 102.767197 573.130005 104.514099 417.109985 105.522301 547.669983 109.316803 813.200012 110.435997 471.309998 114.776199 687.98999 120.917503 884.890015 126.547897 454.690002 127.916397 448.940002 128.391205 551.97998 137.843994 345.690002 151.920898 652.72998 154.661804 4707.52002 154.679504 4402.950195 177.372604 421.26001 185.212601 398.290009 191.421997 411.160004 194.4897 643.799988 196.270096 366.220001 199.108093 583.47998 200.059494 576.169983 208.643005 325.01001 216.071793 443.709991 222.775894 406.980011 225.923004 404.700012 227.781494 746.159973 234.175507 837.409973 238.106796 403.089996 238.394608 381.649994 244.974396 367.309998 262.131897 402.630005 298.771301 438.73999 298.963287 391.359985 335.518799 448.920013 339.653687 558.289978 342.017609 608.820007 354.100311 523.380005 361.573212 388.859985 379.450287 716.710022 391.587799 753.409973 413.75531 621.299988 454.020386 750.719971 471.493195 589.450012 481.137512 402.73999 497.416992 785.47998 569.996826 380.700012 613.102478 410.619995 723.55188 418.269989 761.966187 397.790009 809.824524 719.429993 810.481995 2964.590088 828.490417 7057.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013936601 PEPMASS=828.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 3_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)CC[C@H](C)[C@]([H])(O1)C(=C)C[C@@]12C[C@H](C)C[C@@]([H])(O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI=InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H,4,8,11-13,15-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28+,30-,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+,43+,44-,45-,46-/m1/s1 INCHIAUX=CWFCYVRIWJMEIN-DGHINLKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936601 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936601 SCANS=2820 52.916801 3836.060059 52.918201 4217.720215 52.9198 4712.060059 52.922798 270.23999 81.033203 4012.100098 95.048897 1174.790039 125.059502 3521.77002 126.127502 573.109985 135.080307 1054.199951 139.439606 246.279999 151.075195 620.72998 151.111603 3177.610107 152.1073 298.070007 154.122406 5491.350098 154.661407 3427.590088 154.678497 3229.26001 165.0905 1007.859985 168.138107 45289.988281 169.1418 385.140015 175.110504 253.660004 183.101303 2048.600098 189.127594 316.549988 193.086197 1856.890015 193.122299 484.070007 205.122192 943.72998 220.169601 3015.169922 229.122406 252.020004 231.139099 1301.060059 249.147705 1127.839966 277.144012 1643.030029 344.258789 358.309998 345.172089 454.529999 362.269714 8739.730469 448.306793 2115.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013936602 PEPMASS=828.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 3_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)CC[C@H](C)[C@]([H])(O1)C(=C)C[C@@]12C[C@H](C)C[C@@]([H])(O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI=InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H,4,8,11-13,15-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28+,30-,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+,43+,44-,45-,46-/m1/s1 INCHIAUX=CWFCYVRIWJMEIN-DGHINLKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936602 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936602 SCANS=2821 43.0177 1719.790039 52.9174 14679.070312 52.918701 16973.550781 52.919998 10752.05957 55.0177 1646.459961 67.054001 2940.919922 69.033203 7686.410156 70.064796 7612.060059 79.053902 1719.939941 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199.112106 1461.280029 201.127594 2067.47998 202.158997 8730.019531 203.143204 11284.259766 205.122406 15150.469727 207.101395 1426.609985 212.164505 6855.850098 213.127701 3768.75 215.143204 1767.98999 216.174896 2691.110107 217.086304 1684.890015 218.190308 1609.890015 220.1698 30310.990234 227.142899 1444.380005 229.121597 1557.160034 231.138199 5532.25 233.154205 1782.079956 234.185699 4320.859863 241.122604 1577.47998 244.170197 1340.189941 245.117706 2092.360107 259.133087 1421.680054 262.180603 8822.0 277.144104 1504.5 280.190887 2005.48999 344.259399 4300.72998 362.269897 32379.400391 448.307709 1862.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013936603 PEPMASS=828.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 3_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)CC[C@H](C)[C@]([H])(O1)C(=C)C[C@@]12C[C@H](C)C[C@@]([H])(O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI=InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H,4,8,11-13,15-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28+,30-,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+,43+,44-,45-,46-/m1/s1 INCHIAUX=CWFCYVRIWJMEIN-DGHINLKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936603 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936603 SCANS=2822 41.038399 2955.25 43.017601 8232.169922 52.916801 2739.52002 52.9179 22724.630859 52.919498 14718.990234 52.920399 2459.320068 53.038399 4759.359863 55.017601 8559.589844 55.054001 6987.370117 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129.069794 7081.029785 131.085403 10966.379883 133.064697 9622.009766 133.101105 11734.509766 135.080307 15666.389648 136.112 4072.360107 137.059692 2925.959961 137.095993 14276.719727 138.127701 10060.709961 139.075302 12664.450195 143.085495 7877.459961 145.064697 2374.209961 145.101105 6425.290039 147.080399 17353.810547 147.116898 2375.419922 148.112198 1905.040039 149.059799 3658.22998 149.095993 13613.469727 150.127701 16498.439453 151.075302 7309.740234 151.111694 10679.410156 152.106995 33841.671875 154.122604 56642.019531 154.661606 2770.48999 154.679092 3173.469971 155.085403 1874.140015 157.101196 5392.569824 159.080505 4147.169922 159.116806 5539.209961 160.112198 1950.189941 161.0961 8659.25 161.132904 2155.340088 162.127899 6650.189941 163.075699 3444.600098 163.111801 6373.439941 164.107101 8429.070312 164.143204 1668.430054 165.091095 26753.810547 166.122696 16121.910156 167.070297 12113.459961 168.138306 12066.099609 169.101303 2002.47998 171.080597 2930.219971 171.116898 4652.859863 173.096298 3131.870117 175.075607 8646.360352 175.111893 3441.909912 176.143494 5031.879883 177.091293 2804.129883 177.127701 1746.180054 178.122803 8769.450195 178.159302 2032.670044 180.138397 7737.990234 183.101593 4719.910156 185.132904 3030.050049 187.112106 3352.320068 189.091202 3913.73999 189.127502 5652.580078 192.138596 3838.899902 193.086105 9124.709961 194.154099 14971.5 197.140701 1705.839966 198.149094 4797.569824 201.127502 1612.310059 202.159302 17715.070312 203.143295 5735.859863 205.122498 5958.290039 210.149506 1944.079956 212.164902 4417.120117 213.127899 2275.98999 216.175095 8290.80957 218.154205 2563.540039 218.190903 3885.51001 220.169998 21283.220703 234.185806 7758.819824 244.170303 3324.389893 262.181 7251.140137 280.192108 1646.099976 344.259613 2886.100098 362.270691 13437.889648 END IONS BEGIN IONS TITLE=CCMSLIB00013936604 PEPMASS=828.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 3_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)CC[C@H](C)[C@]([H])(O1)C(=C)C[C@@]12C[C@H](C)C[C@@]([H])(O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI=InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H,4,8,11-13,15-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28+,30-,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+,43+,44-,45-,46-/m1/s1 INCHIAUX=CWFCYVRIWJMEIN-DGHINLKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936604 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936604 SCANS=2823 41.038399 7494.220215 43.017601 14309.5 43.054001 479.850006 44.0737 174.830002 44.9123 139.850006 45.016201 183.389999 48.884701 169.550003 49.187 157.919998 51.022701 819.650024 51.8885 160.020004 52.9156 213.869995 52.917301 10709.150391 52.918201 14917.620117 52.919201 11797.5 52.9202 5977.5 52.9216 449.089996 53.0383 7890.649902 55.017502 16108.410156 55.0201 144.960007 55.053902 15397.44043 56.0494 190.119995 57.033298 1689.839966 57.069599 2933.070068 58.0648 243.259995 58.2715 166.589996 62.539501 163.050003 62.968399 203.160004 65.0383 3407.070068 67.050598 185.460007 67.053902 30658.810547 68.049301 1006.52002 69.033096 31107.830078 69.069504 10194.80957 70.064796 14736.009766 71.012497 718.01001 71.048798 4083.5 72.615799 143.190002 73.028198 1499.209961 77.0382 4608.899902 79.048698 219.240005 79.053902 26140.779297 80.049202 4273.109863 81.033203 67365.0625 81.057503 209.339996 81.065201 256.869995 81.069504 36359.789062 82.064796 4877.220215 83.012299 168.389999 83.048798 5185.27002 83.085197 4850.22998 84.080399 11467.860352 85.028 2452.439941 85.064499 8556.769531 86.085602 171.960007 91.048599 762.359985 91.053902 33415.429688 91.575798 172.699997 93.064003 623.039978 93.069504 37089.679688 94.064903 4543.970215 94.072502 132.759995 95.042999 305.609985 95.048798 69354.242188 95.072701 1191.47998 95.085197 16914.679688 96.044197 747.22998 96.080399 6133.580078 97.028 470.950012 97.058502 798.77002 97.0644 32715.919922 98.0961 4485.470215 99.0438 3366.300049 99.5513 157.669998 101.023102 2332.379883 103.0541 1888.869995 104.836304 145.440002 105.044502 2184.27002 105.062698 330.929993 105.069504 33868.351562 106.064903 235.380005 107.048798 7049.740234 107.072899 331.640015 107.078201 169.970001 107.085197 17499.210938 108.080498 4437.970215 109.027901 223.880005 109.057404 658.27002 109.064499 23322.039062 109.087997 434.350006 109.1008 14369.049805 110.059799 766.409973 110.089401 538.599976 110.0961 20235.699219 111.0439 2064.330078 111.072899 380.600006 111.080101 20976.189453 111.103897 3496.719971 112.0756 712.950012 112.111801 5767.97998 113.059502 3771.47998 115.0541 2605.649902 117.069603 7405.060059 117.077698 176.009995 119.049004 1703.25 119.085197 22249.509766 120.080597 1825.800049 121.028503 158.779999 121.055901 826.549988 121.064499 31951.220703 121.0868 322.070007 121.100998 3168.409912 122.059799 1505.77002 122.096199 4654.589844 123.0438 852.400024 123.080101 8157.910156 123.1166 350.730011 124.075699 1564.920044 124.111801 14111.580078 125.059402 82903.179688 125.094299 222.429993 125.119598 4989.029785 126.091202 264.910004 126.117996 555.880005 126.127403 50009.878906 126.138298 201.740005 127.075203 1538.890015 128.061707 3988.580078 128.106598 215.350006 129.069595 9603.05957 130.077805 529.780029 131.085205 11429.870117 132.080597 1059.439941 133.064499 8938.30957 133.090698 465.709991 133.100906 9338.679688 134.0961 2320.560059 135.0802 11908.650391 135.104797 235.610001 135.116898 187.779999 136.076294 192.410004 136.111801 7027.029785 136.954895 155.440002 137.059402 700.780029 137.095901 9675.099609 138.127502 11777.200195 139.075195 5442.120117 141.069702 1459.530029 142.077698 1964.920044 143.085205 7751.359863 144.093201 637.599976 145.064606 2732.689941 145.100998 5255.580078 146.0961 2957.560059 147.080307 11935.410156 147.103699 995.219971 147.116501 2042.670044 148.087097 140.630005 148.111801 4076.550049 149.059296 2103.540039 149.095795 8348.089844 150.091095 3600.139893 150.117798 165.130005 150.127502 16807.009766 151.075195 3171.280029 151.111603 2630.449951 151.134903 275.970001 152.094193 343.26001 152.106705 27278.990234 153.070694 383.920013 153.091003 333.589996 154.122406 32554.269531 154.661301 3525.47998 154.678696 2855.929932 155.085403 2345.820068 156.093307 1500.109985 157.064697 859.320007 157.100998 4462.529785 159.080307 2943.98999 159.116699 3207.139893 160.111893 5633.609863 161.095993 5020.25 161.1194 1357.97998 161.132797 341.070007 162.127594 8351.209961 162.509201 161.169998 163.075195 1226.22998 163.111603 2896.280029 163.131897 135.649994 164.106796 6743.540039 164.143402 3532.47998 165.071304 197.009995 165.090897 9145.110352 165.114395 1284.619995 166.122406 11106.410156 167.070007 5956.069824 167.085007 416.390015 167.127899 202.020004 168.096298 150.639999 168.138107 3048.879883 169.100693 1332.420044 170.108902 205.740005 171.0802 1887.900024 171.116699 2197.330078 173.0961 1620.569946 173.133606 262.369995 174.127701 2075.800049 175.075104 2754.169922 175.111206 1403.810059 175.135406 3034.52002 176.106995 2033.199951 176.143204 5675.200195 177.091095 890.5 177.127396 139.720001 178.122498 8425.490234 178.159302 1504.48999 179.085205 329.040009 180.138199 6207.560059 181.1017 264.51001 183.117905 312.100006 184.132294 240.279999 185.0961 1127.300049 185.132797 420.790009 186.127899 739.299988 187.111694 1089.22998 188.143402 1736.0 189.0914 735.049988 189.127502 2224.310059 190.122696 634.890015 190.159195 847.950012 191.130402 136.539993 192.138306 3332.639893 192.174194 1405.170044 193.085693 979.369995 194.153793 6359.339844 195.117401 223.169998 196.133301 1698.819946 197.096298 284.190002 197.1409 244.899994 198.149094 980.97998 200.142807 1094.540039 201.151199 160.350006 202.158798 13006.719727 203.143005 377.380005 204.175003 397.75 205.122101 798.080017 206.1539 1103.5 210.148697 1822.119995 212.164902 310.720001 216.174606 6274.669922 218.154495 783.159973 218.190094 1862.22998 220.169601 6500.629883 234.185303 3210.199951 236.163895 246.770004 238.179398 268.920013 244.170395 960.98999 259.099487 141.660004 262.180695 1336.76001 280.1922 309.040009 326.351013 161.550003 339.08429 188.160004 345.605713 163.759995 362.270111 571.869995 382.604095 200.479996 417.883514 183.089996 447.379486 204.699997 492.881592 153.880005 500.02121 184.429993 503.270386 165.639999 508.472687 151.149994 547.817322 238.539993 600.80072 160.860001 732.347778 150.490005 END IONS BEGIN IONS TITLE=CCMSLIB00013936605 PEPMASS=828.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaspiracid 3_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)CC[C@H](C)[C@]([H])(O1)C(=C)C[C@@]12C[C@H](C)C[C@@]([H])(O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI=InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H,4,8,11-13,15-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28+,30-,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+,43+,44-,45-,46-/m1/s1 INCHIAUX=CWFCYVRIWJMEIN-DGHINLKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936605 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936605 SCANS=2824 41.0383 12178.450195 42.0336 1131.689941 43.017601 17820.910156 43.0541 1024.47998 44.049301 526.179993 51.022701 1986.930054 52.917198 13586.139648 52.9184 17108.929688 52.9198 14616.030273 52.9212 855.580017 53.0383 12415.610352 55.017502 21577.599609 55.053902 21966.310547 56.049301 1226.469971 57.033298 2297.939941 57.069599 3366.540039 58.064999 437.730011 65.0383 7386.589844 67.053902 41487.941406 68.049202 3129.959961 68.996803 869.52002 69.033203 35377.5 69.069504 12932.80957 70.064796 14466.209961 71.012497 1061.849976 71.048798 4216.589844 73.028 1293.119995 77.0383 8307.69043 79.053902 39305.910156 80.049103 7306.75 81.033096 57517.359375 81.057404 414.089996 81.069504 38524.839844 82.064796 7211.430176 83.048798 4780.259766 83.085197 4850.850098 84.080399 12623.969727 85.028198 1342.439941 85.064499 4784.890137 91.048302 492.730011 91.053902 51861.070312 93.063698 359.190002 93.069504 33098.011719 94.064796 8466.120117 95.043098 379.679993 95.048798 74592.351562 95.072701 1845.339966 95.085197 14450.19043 96.044197 1370.72998 96.080399 9181.080078 97.058502 466.670013 97.0644 38624.898438 98.0961 3150.860107 99.0439 860.359985 101.023102 690.679993 103.053902 4111.459961 105.044502 4796.069824 105.069504 37641.480469 106.065002 1702.23999 107.048798 6371.680176 107.072601 940.880005 107.085197 12757.120117 108.056702 447.450012 108.080399 7195.310059 109.064499 14675.570312 109.088402 964.940002 109.100899 11153.459961 110.059799 1031.150024 110.088501 561.159973 110.0961 25157.060547 111.0438 728.789978 111.080101 14390.709961 111.103897 4469.25 112.0755 853.409973 112.111702 4142.330078 113.059402 2042.390015 115.053902 4997.339844 116.061798 1406.359985 117.069603 9030.870117 118.065102 380.130005 119.049202 1656.140015 119.085197 20284.820312 120.080498 3093.419922 121.055901 560.080017 121.064499 30139.949219 121.088203 543.659973 121.100998 1851.420044 122.059799 2112.280029 122.0961 5288.27002 123.0802 5395.069824 124.075302 1279.47998 124.111702 11369.870117 125.049599 519.049988 125.059402 48136.46875 125.119598 2194.860107 126.117996 584.200012 126.127403 28614.820312 128.061798 8323.799805 129.069595 9584.019531 130.077393 830.23999 131.085297 7871.220215 132.056793 465.140015 132.080505 2001.920044 133.064499 6034.169922 133.100906 5469.52002 134.096207 3324.719971 135.080093 6549.540039 136.075607 1065.119995 136.111801 7247.72998 137.095901 3531.02002 138.127396 7791.950195 139.074997 895.210022 141.069794 2131.02002 142.077499 3755.780029 143.085297 5381.75 144.092804 926.219971 145.064606 2741.629883 145.101105 2906.27002 146.096207 4319.069824 147.0802 5911.359863 147.104004 1317.709961 148.111801 4011.840088 149.059692 747.330017 149.095795 4329.330078 150.090897 5155.810059 150.127396 12860.969727 151.075302 889.299988 152.106705 13841.959961 153.069702 1006.51001 154.122406 13597.959961 154.661194 2952.550049 154.678497 3482.51001 155.085403 1990.98999 156.093002 1944.189941 157.100998 1677.22998 158.096695 518.080017 159.0802 2186.98999 159.116501 702.460022 160.111694 7106.240234 161.095901 1729.920044 161.1194 879.23999 162.127396 7879.5 163.111603 970.570007 164.106705 3950.550049 164.143204 3415.090088 165.069901 882.039978 165.090897 2681.379883 165.115097 535.460022 166.122299 5512.259766 167.070297 1955.280029 167.085205 482.220001 168.137695 835.869995 169.100998 480.190002 171.079895 563.460022 172.112198 911.070007 174.127808 1908.140015 175.135498 1598.280029 176.106796 1444.359985 176.143204 4195.779785 178.122406 6156.959961 178.158997 708.02002 180.138107 2988.01001 186.127701 1056.810059 188.143005 1579.77002 192.138397 2202.939941 194.153793 1581.089966 196.132202 552.849976 200.142593 772.059998 202.158798 6328.560059 210.148895 787.349976 216.174698 1677.920044 220.169601 1217.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013936606 PEPMASS=828.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Azaspiracid 3_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)CC[C@H](C)[C@]([H])(O1)C(=C)C[C@@]12C[C@H](C)C[C@@]([H])(O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI=InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H,4,8,11-13,15-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28+,30-,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42+,43+,44-,45-,46-/m1/s1 INCHIAUX=CWFCYVRIWJMEIN-DGHINLKVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936606 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936606 SCANS=2825 79.054001 9356.719727 81.033302 74467.15625 81.069702 16858.300781 85.064598 10948.389648 91.0541 15658.139648 93.069702 28374.099609 95.048897 46311.191406 95.085297 12828.280273 97.064598 15144.290039 98.096298 6138.799805 105.069702 20670.230469 107.049103 6810.660156 107.085403 15921.769531 109.064697 26698.460938 109.100998 11520.639648 110.096397 8632.129883 111.080299 19852.580078 112.112 6232.169922 113.059601 10461.429688 119.085403 18602.029297 121.064697 30981.130859 121.100998 5494.080078 123.080299 12472.160156 124.112 10323.94043 125.059601 125378.796875 125.119797 5453.700195 126.127602 62807.339844 129.069794 7092.830078 131.085495 11196.700195 133.064697 9479.019531 133.101105 12213.870117 135.080307 20515.539062 137.095993 14654.129883 138.127701 11052.709961 139.075302 14225.730469 143.085495 7394.859863 145.101196 6738.75 147.080399 18663.570312 147.665298 7370.220215 147.671707 13401.0 147.6772 9639.879883 147.682999 21271.029297 147.685898 5981.220215 147.688202 16799.470703 147.693298 15083.049805 147.697693 10124.860352 147.701508 9779.509766 147.707108 11631.469727 149.095993 18307.820312 150.127701 20434.699219 151.075302 10438.849609 151.111694 20125.349609 152.106903 40264.699219 154.122498 76283.578125 157.101196 5704.140137 159.116898 6115.790039 161.0961 10745.370117 162.127701 8902.009766 163.075394 5362.910156 163.111694 8761.410156 164.106903 10248.05957 165.091003 35860.300781 166.122604 21648.140625 167.070206 15785.110352 168.138107 75342.96875 171.116699 5714.759766 175.075302 11933.120117 175.111801 5700.310059 176.143494 6485.009766 177.091003 5326.189941 178.122604 11354.349609 180.138306 10596.80957 183.101501 15982.490234 185.132706 5309.029785 189.091095 6755.97998 189.127396 12089.620117 193.085907 20602.769531 194.154007 23009.0 202.159103 29625.800781 203.143097 12412.919922 205.122299 19078.0 212.164703 9374.769531 216.174896 13103.469727 218.190598 7073.72998 220.1698 47613.828125 231.138199 9462.129883 234.185593 14170.089844 244.169693 7141.720215 262.180603 25947.759766 277.144104 7279.560059 280.19101 7668.310059 326.248413 5885.879883 344.259003 22354.529297 362.269501 158754.6875 363.274109 8269.129883 374.269501 6988.100098 430.296112 13939.740234 448.306488 31833.910156 498.322601 10566.450195 516.33313 17856.529297 622.374695 14243.599609 640.384888 151455.28125 641.388123 10659.629883 658.39563 185256.0625 659.398926 14604.459961 676.405579 8546.120117 756.447571 15870.820312 774.457581 74444.328125 775.461792 6814.370117 792.468323 504092.40625 793.471985 51452.679688 810.478088 2488629.25 811.482422 280673.03125 828.488892 356055.40625 829.49292 42638.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013936607 PEPMASS=899.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brevetoxin Pb Tx-9_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])O[C@H](CC(C)CO)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)C\C=C/[C@@]1([H])O2 INCHI=InChI=1S/C50H74O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,25-26,28-42,44-45,51-52H,11-15,17-24H2,1-8H3/b10-9-/t25?,26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 INCHIAUX=TYTPQOUGGMEUNY-GCMARKDGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936607 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936607 SCANS=2826 52.917702 20451.080078 52.919102 11792.679688 52.919899 7899.970215 85.0644 99622.078125 99.080101 12493.400391 111.0802 19169.650391 129.090805 12303.469727 139.111603 16966.800781 154.661102 3798.360107 157.122192 90962.851562 167.070297 4074.050049 179.106903 3536.870117 305.176208 5017.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013936608 PEPMASS=899.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brevetoxin Pb Tx-9_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])O[C@H](CC(C)CO)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)C\C=C/[C@@]1([H])O2 INCHI=InChI=1S/C50H74O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,25-26,28-42,44-45,51-52H,11-15,17-24H2,1-8H3/b10-9-/t25?,26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 INCHIAUX=TYTPQOUGGMEUNY-GCMARKDGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936608 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936608 SCANS=2827 43.017601 5786.790039 52.918098 4859.529785 57.069599 6825.859863 67.053902 12300.240234 81.033096 14092.450195 81.069504 11033.709961 83.048897 4320.339844 85.0644 193708.46875 93.069504 8796.580078 95.048798 8672.69043 97.0644 6491.970215 99.080002 9361.820312 107.085197 4378.859863 109.064499 16567.25 111.080101 19357.560547 113.059303 5664.459961 121.064499 7915.509766 121.100899 5211.759766 123.080101 8219.410156 125.059502 5414.640137 125.095901 6669.740234 127.074997 4794.040039 133.100906 4770.52002 135.080093 10795.900391 139.075195 9517.889648 139.111404 12175.980469 145.101105 4542.350098 149.095901 12015.780273 151.074799 4409.330078 151.111603 6724.209961 153.090698 8342.599609 154.661301 6500.919922 157.121994 16485.599609 161.095795 7189.370117 163.111603 8676.080078 165.090698 4820.049805 177.090805 5245.25 179.1064 6974.100098 191.106293 5086.180176 195.101105 6021.939941 205.122192 5071.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013936609 PEPMASS=899.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brevetoxin Pb Tx-9_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])O[C@H](CC(C)CO)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)C\C=C/[C@@]1([H])O2 INCHI=InChI=1S/C50H74O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,25-26,28-42,44-45,51-52H,11-15,17-24H2,1-8H3/b10-9-/t25?,26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 INCHIAUX=TYTPQOUGGMEUNY-GCMARKDGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936609 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936609 SCANS=2828 43.017601 11480.950195 52.917702 24125.75 52.919601 16238.799805 57.069599 15228.05957 67.053802 22477.150391 69.033203 10167.730469 79.053902 9037.639648 81.033096 22721.429688 81.069504 20301.289062 83.048798 7924.609863 85.0644 168140.5625 93.069603 17863.640625 95.048798 18736.410156 95.085197 7426.589844 97.0644 9367.400391 105.069504 10760.259766 107.085098 11995.009766 109.0644 21280.330078 111.080101 15180.259766 121.064499 12937.830078 121.100899 7750.279785 123.080101 9350.519531 125.059402 13687.759766 135.080093 13355.75 139.075104 7334.370117 139.111603 7454.649902 149.095795 13504.5 161.095901 7708.72998 163.111496 7204.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013936610 PEPMASS=899.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brevetoxin Pb Tx-9_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])O[C@H](CC(C)CO)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)C\C=C/[C@@]1([H])O2 INCHI=InChI=1S/C50H74O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,25-26,28-42,44-45,51-52H,11-15,17-24H2,1-8H3/b10-9-/t25?,26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 INCHIAUX=TYTPQOUGGMEUNY-GCMARKDGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936610 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936610 SCANS=2829 43.017601 20612.119141 52.917198 13115.040039 52.918499 19066.119141 52.919899 12426.139648 55.017502 10998.5 55.053902 7423.720215 57.069599 25104.849609 67.053902 31480.769531 69.033096 15223.129883 79.053902 14431.910156 81.033096 26477.519531 81.069504 24501.429688 83.048698 11096.469727 85.0644 140682.15625 91.053902 15891.950195 93.069504 25861.490234 95.048698 23729.720703 95.085197 7580.339844 97.0644 11269.009766 105.069504 16273.75 107.085297 12091.679688 109.0644 17083.130859 111.080101 11086.769531 119.085197 7513.709961 121.0644 15351.610352 123.080101 7627.189941 131.085205 7472.669922 135.0802 10940.490234 149.095795 6778.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013936611 PEPMASS=899.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brevetoxin Pb Tx-9_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])O[C@H](CC(C)CO)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)C\C=C/[C@@]1([H])O2 INCHI=InChI=1S/C50H74O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,25-26,28-42,44-45,51-52H,11-15,17-24H2,1-8H3/b10-9-/t25?,26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 INCHIAUX=TYTPQOUGGMEUNY-GCMARKDGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936611 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936611 SCANS=2830 41.038399 9553.589844 43.017601 25881.349609 52.917599 21802.619141 52.9198 13800.820312 55.017601 14846.980469 55.053902 13118.259766 57.033199 6292.339844 57.069599 35049.121094 67.053902 42131.601562 69.033096 15712.719727 79.053902 22327.140625 81.033096 26897.949219 81.069504 25281.429688 83.048798 10084.990234 85.0644 97737.320312 91.053802 28681.369141 93.069504 23235.759766 95.048798 26721.679688 95.085098 7127.850098 97.0644 7088.430176 105.069504 22304.019531 107.048698 6491.129883 107.085197 8263.459961 109.0644 14890.660156 111.080101 6197.029785 119.085297 8479.589844 121.0644 12870.769531 123.0802 5990.75 135.080093 5767.359863 147.688202 6882.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013936612 PEPMASS=899.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brevetoxin Pb Tx-9_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])O[C@H](CC(C)CO)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)C\C=C/[C@@]1([H])O2 INCHI=InChI=1S/C50H74O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,25-26,28-42,44-45,51-52H,11-15,17-24H2,1-8H3/b10-9-/t25?,26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 INCHIAUX=TYTPQOUGGMEUNY-GCMARKDGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936612 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936612 SCANS=2831 41.0383 16635.029297 43.017601 37781.410156 52.917301 13749.240234 52.918598 19493.519531 52.919998 11192.719727 53.0383 10564.25 55.017502 19280.689453 55.053902 18603.910156 57.0331 7616.439941 57.0695 42434.640625 65.0383 4015.570068 67.053802 52080.519531 69.033203 16894.949219 69.069603 4406.799805 71.048897 1940.839966 77.0383 4535.240234 79.053902 36300.488281 81.033096 29640.189453 81.069504 27543.619141 83.048698 6588.089844 85.0644 69688.070312 91.048302 1386.76001 91.053802 51316.199219 93.069504 20210.359375 95.048698 34588.648438 95.085098 4906.419922 97.064499 4868.990234 103.053802 2337.909912 105.044502 3595.73999 105.069397 25330.880859 107.048698 6264.0 107.085098 7504.52002 109.028297 1558.369995 109.0644 10775.759766 111.0802 2837.909912 115.053802 5465.990234 117.069504 5985.680176 119.085098 8643.759766 121.064499 9986.400391 123.080299 2940.139893 128.061905 5244.02002 129.069595 4545.439941 131.085205 5015.439941 133.064606 1864.420044 133.100204 1288.310059 135.080399 3265.709961 142.077499 2522.47998 143.085495 1660.900024 154.660904 2333.360107 154.679504 1838.449951 END IONS BEGIN IONS TITLE=CCMSLIB00013936613 PEPMASS=899.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Brevetoxin Pb Tx-9_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])O[C@H](CC(C)CO)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)C\C=C/[C@@]1([H])O2 INCHI=InChI=1S/C50H74O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,25-26,28-42,44-45,51-52H,11-15,17-24H2,1-8H3/b10-9-/t25?,26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1 INCHIAUX=TYTPQOUGGMEUNY-GCMARKDGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936613 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936613 SCANS=2832 79.053902 20886.279297 81.033096 40387.371094 81.069504 36128.710938 85.0644 352434.78125 91.053902 20402.460938 93.069504 38221.570312 95.048798 40493.949219 95.085197 21063.099609 97.0644 21730.119141 105.069504 27671.140625 107.085197 24261.560547 109.064499 47074.988281 111.080101 47957.050781 119.085197 20897.009766 121.064499 34705.300781 121.1008 18922.0 123.080101 28974.0 125.059402 26713.400391 135.080093 39482.011719 139.075104 22707.289062 139.111404 31517.630859 147.672501 20099.080078 147.682999 34052.769531 147.693497 26537.5 147.704407 20729.990234 149.095795 32865.371094 153.090607 20994.759766 157.121994 56805.421875 161.095795 20569.880859 163.111496 22467.650391 403.211792 18646.539062 455.243591 21665.609375 473.254211 28618.060547 779.43689 24913.650391 863.497009 58208.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936614 PEPMASS=678.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="13,19-Didesmethyl spirolide C_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@H](O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3/b25-19+/t27-,28-,30-,31-,33-,34-,35-,37+,39+,40+,41+/m0/s1 INCHIAUX=RJNGYXYCHGHJLS-HOKDQVHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936614 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936614 SCANS=2833 52.917301 13627.620117 52.918701 15880.910156 52.919899 10278.509766 154.661804 2467.919922 154.678299 3146.419922 164.142593 367.880005 410.066193 243.889999 564.536621 258.329987 566.411804 259.429993 573.436096 254.919998 678.438171 16841.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013936615 PEPMASS=678.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="13,19-Didesmethyl spirolide C_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@H](O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3/b25-19+/t27-,28-,30-,31-,33-,34-,35-,37+,39+,40+,41+/m0/s1 INCHIAUX=RJNGYXYCHGHJLS-HOKDQVHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936615 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936615 SCANS=2834 52.9175 6300.97998 52.919201 3705.719971 52.920601 1976.5 154.660904 2537.350098 154.678101 1198.969971 164.128601 318.470001 164.143204 87835.039062 166.158401 397.049988 206.190598 1929.599976 220.205994 1529.280029 220.258301 341.600006 230.189499 770.23999 246.221695 2143.429932 412.285614 1819.939941 430.296692 23499.490234 448.302612 315.279999 558.111877 284.0 642.421326 393.809998 660.428772 2714.5 678.434692 937.359985 END IONS BEGIN IONS TITLE=CCMSLIB00013936616 PEPMASS=678.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="13,19-Didesmethyl spirolide C_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@H](O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3/b25-19+/t27-,28-,30-,31-,33-,34-,35-,37+,39+,40+,41+/m0/s1 INCHIAUX=RJNGYXYCHGHJLS-HOKDQVHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936616 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936616 SCANS=2835 52.917599 19443.310547 52.919498 17345.810547 52.920502 980.5 57.0695 468.959991 67.0541 608.369995 79.054001 3300.110107 81.033096 4160.600098 81.069603 4146.779785 82.064903 1143.369995 84.080498 3423.120117 85.028099 4312.850098 91.0541 2130.169922 93.069603 8248.169922 94.064796 8414.69043 95.048897 2098.030029 95.085197 4140.149902 96.080498 1418.22998 97.028099 2463.52002 98.096199 704.51001 105.069702 6529.350098 106.064499 526.530029 107.049004 1196.280029 107.085197 14192.169922 108.080597 6761.859863 109.064499 2645.98999 109.100899 1445.550049 111.0439 1567.089966 113.059502 3389.120117 117.069702 985.940002 119.085297 9725.169922 121.0644 548.450012 121.100899 4185.290039 122.0961 5951.990234 125.059502 3783.860107 126.127602 920.309998 131.085403 3492.159912 133.100998 5241.350098 134.096207 596.369995 135.080307 904.77002 135.116501 1846.569946 136.111801 1570.819946 137.060104 540.340027 138.127701 4893.259766 143.085403 5269.180176 145.100998 6424.47998 147.080399 2054.939941 147.116592 6535.450195 149.059692 1297.349976 151.075806 969.969971 152.143295 6762.879883 154.661499 3235.290039 154.678207 2797.209961 157.101105 7274.25 158.108704 673.359985 159.116699 8623.509766 161.095901 1448.699951 162.127594 3407.23999 163.134995 1971.959961 164.143295 503419.125 165.146805 7667.580078 166.158905 11306.080078 169.101105 2044.25 171.116699 2135.300049 173.096497 666.01001 173.132004 638.090027 175.075302 3204.01001 176.143402 11040.599609 177.151199 50028.058594 178.158905 9519.44043 183.116302 638.080017 185.132294 2653.610107 187.111496 1301.27002 187.148407 619.869995 190.158295 908.809998 193.0858 1350.550049 195.116501 526.409973 199.112198 725.890015 202.158905 2032.48999 204.174805 29356.230469 205.182205 1102.0 206.190506 16691.210938 209.132507 4414.5 211.147705 1529.77002 218.190598 1985.119995 220.206207 16792.160156 230.190796 7627.759766 237.127808 3039.439941 244.205704 846.960022 246.222198 42366.351562 255.138107 2992.560059 258.22229 2063.419922 330.242188 588.440002 394.274902 501.070007 412.286591 7400.220215 430.297211 31818.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013936617 PEPMASS=678.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="13,19-Didesmethyl spirolide C_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@H](O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3/b25-19+/t27-,28-,30-,31-,33-,34-,35-,37+,39+,40+,41+/m0/s1 INCHIAUX=RJNGYXYCHGHJLS-HOKDQVHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936617 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936617 SCANS=2836 52.9179 23870.619141 52.919399 10323.480469 52.920399 3558.25 55.054001 6545.709961 67.053902 10527.679688 69.069603 3756.120117 79.053902 20492.199219 81.033096 16232.209961 81.069504 14365.969727 82.064796 13061.540039 83.085197 4466.22998 84.080498 5947.169922 85.028099 12917.269531 91.053902 20098.150391 93.069504 30588.050781 94.064796 44745.539062 95.048798 13391.570312 95.085197 12589.549805 96.080498 8935.759766 97.028099 4070.469971 105.069603 30664.859375 106.064903 6850.080078 107.048897 4606.0 107.085197 32416.769531 108.080498 34069.960938 109.064499 7186.77002 109.100899 3282.939941 110.0961 3647.820068 113.059402 8431.429688 117.069603 7381.580078 119.085297 32014.900391 120.080498 5160.640137 121.088402 8225.5 121.100899 8621.660156 122.096199 33174.640625 125.059502 3220.320068 129.069702 5741.52002 131.085403 12353.509766 133.100998 11467.280273 134.096207 8348.0 135.104294 4156.399902 135.116501 6369.600098 136.112 13614.419922 138.127594 9394.30957 143.085403 15314.44043 145.101105 12595.879883 147.080307 4664.350098 147.116699 12984.290039 148.111893 5394.779785 149.059601 3786.050049 152.143295 14180.889648 156.093201 3359.870117 157.100998 12331.879883 159.116806 17905.470703 162.127594 21034.949219 163.1353 7059.47998 164.143295 423957.53125 165.146896 5667.109863 166.159103 7444.799805 169.100998 4976.77002 171.116806 3825.649902 176.143295 20824.210938 177.151199 68619.046875 178.158707 12552.759766 190.158997 4935.850098 202.158997 4767.410156 204.174896 42957.460938 206.190506 6355.120117 209.132507 3822.560059 220.206207 6375.839844 230.190796 3610.969971 246.222198 24783.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013936618 PEPMASS=678.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="13,19-Didesmethyl spirolide C_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@H](O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3/b25-19+/t27-,28-,30-,31-,33-,34-,35-,37+,39+,40+,41+/m0/s1 INCHIAUX=RJNGYXYCHGHJLS-HOKDQVHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936618 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936618 SCANS=2837 52.9175 12287.169922 52.918499 15050.540039 52.9198 11435.530273 55.053902 16899.050781 67.053902 22473.169922 69.069603 7895.870117 77.0383 3890.429932 79.053902 37942.878906 80.049202 6385.149902 81.033096 18663.929688 81.069504 18516.859375 82.064796 21725.839844 83.085197 8879.269531 84.080498 4891.990234 85.028099 11411.259766 91.053902 45487.941406 93.069504 38421.78125 94.064796 76827.25 95.048798 23086.470703 95.072601 6354.720215 95.085197 12526.139648 96.080498 15199.879883 105.069504 49063.308594 106.064796 14935.290039 107.048897 4750.0 107.072701 8326.25 107.085197 28791.970703 108.080498 55647.960938 109.064598 6144.75 110.0961 4774.720215 113.059502 3906.77002 117.069603 12472.580078 119.085297 38949.941406 120.080498 18753.919922 121.064598 4011.060059 121.088402 16449.259766 121.1008 7191.02002 122.096199 47444.320312 128.061905 6362.540039 129.069702 10911.19043 131.085297 15725.030273 133.100998 10231.889648 134.096207 18219.929688 135.104202 8492.75 135.116302 3548.899902 136.111893 18118.769531 138.127594 5076.290039 142.077606 6651.080078 143.085297 14534.780273 144.093094 5723.450195 145.100998 10466.679688 147.116699 9379.490234 148.112 12206.400391 152.143295 8366.519531 155.085297 4826.089844 156.093399 4133.25 157.101105 8466.400391 159.116699 12245.490234 162.127594 27257.880859 164.143295 175338.59375 169.101105 3759.719971 176.143295 18164.179688 177.151093 29373.390625 178.158798 5473.890137 190.158997 5784.189941 202.159103 3590.419922 204.174896 20167.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013936619 PEPMASS=678.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="13,19-Didesmethyl spirolide C_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@H](O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3/b25-19+/t27-,28-,30-,31-,33-,34-,35-,37+,39+,40+,41+/m0/s1 INCHIAUX=RJNGYXYCHGHJLS-HOKDQVHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936619 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936619 SCANS=2838 41.038399 4820.27002 42.0336 447.209991 43.017601 1773.180054 51.022701 1237.900024 52.917099 10093.040039 52.918301 11316.230469 52.919498 16601.099609 52.9207 570.77002 53.0383 5078.25 55.017601 2817.340088 55.053902 23388.269531 56.049198 1919.75 57.033199 1850.719971 57.069698 661.679993 65.0383 7795.660156 67.041298 810.289978 67.053802 32029.080078 69.033096 1070.859985 69.069504 7802.930176 70.064796 1897.280029 71.048897 1991.939941 77.0382 8344.950195 79.053802 46889.449219 80.049103 10898.990234 81.033096 15624.179688 81.056999 2716.340088 81.069504 18749.410156 82.064697 20323.939453 83.048897 1395.329956 83.085197 6280.779785 84.080399 2714.639893 85.028 6315.970215 91.048401 1216.339966 91.053802 65925.320312 93.056999 8103.240234 93.063904 349.589996 93.069504 33775.621094 94.0588 891.969971 94.064697 82519.210938 95.043098 768.460022 95.048698 33304.160156 95.072601 9568.320312 95.085098 10419.389648 96.080399 13413.860352 97.027702 448.5 98.0961 488.559998 103.053902 4659.390137 105.044502 5995.700195 105.069504 53390.578125 106.064796 22290.330078 107.048897 3861.790039 107.072601 11616.769531 107.085098 18565.070312 108.073303 322.570007 108.080399 52374.660156 109.0644 3771.320068 109.088303 1559.030029 109.1008 747.140015 110.0961 3285.070068 113.059402 822.710022 115.053902 6462.97998 116.061897 299.070007 117.069397 14537.540039 118.064903 913.150024 119.076202 445.130005 119.085098 33676.960938 120.080399 32128.449219 121.064499 2438.949951 121.088203 17573.050781 121.100403 3049.97998 122.0961 40734.761719 124.111397 283.540009 128.061707 12520.919922 129.069504 15893.379883 130.077301 2819.620117 131.049103 280.290009 131.085205 12560.459961 132.080505 2944.879883 133.064697 340.559998 133.088806 376.809998 133.1008 4713.0 134.095993 21954.980469 135.103897 6371.720215 135.115295 547.419983 136.111694 15471.25 138.127701 871.440002 141.069595 7765.52002 142.077393 8633.629883 143.085205 10588.610352 144.093094 6158.290039 145.064407 854.169983 145.100906 6426.859863 146.095993 3390.540039 147.104004 1014.030029 147.116592 2186.040039 148.111694 11582.219727 149.119293 1996.27002 150.127594 1233.890015 152.143097 2460.050049 153.069305 1218.48999 154.077606 1010.349976 154.661499 2089.909912 154.678299 2499.929932 155.085205 5108.640137 156.093201 2732.620117 157.100906 3994.040039 159.116592 3563.469971 160.111603 3719.070068 162.127396 19413.75 163.134705 665.059998 164.143097 52638.5 165.069595 2855.22998 167.085205 1140.560059 169.100906 1436.939941 170.109406 298.269989 172.087997 545.599976 174.127304 2057.379883 176.143097 12014.030273 177.150803 7062.049805 178.158401 616.150024 179.085205 6188.129883 180.093002 517.320007 181.100403 871.140015 186.128204 265.230011 188.143204 1797.050049 190.158707 2963.669922 193.100906 436.880005 194.108994 268.140015 202.158798 1182.199951 204.174301 6937.930176 216.174698 546.169983 END IONS BEGIN IONS TITLE=CCMSLIB00013936620 PEPMASS=678.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="13,19-Didesmethyl spirolide C_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@H](O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3/b25-19+/t27-,28-,30-,31-,33-,34-,35-,37+,39+,40+,41+/m0/s1 INCHIAUX=RJNGYXYCHGHJLS-HOKDQVHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936620 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936620 SCANS=2839 79.054001 25272.330078 91.054001 32200.0 93.069702 30894.119141 94.064903 56134.75 105.069702 39061.738281 107.085403 29492.880859 108.080597 41195.320312 119.085403 34246.171875 122.096199 37429.671875 162.127594 25091.400391 164.143295 518499.8125 176.143295 24753.279297 177.151093 64422.980469 204.174698 47541.75 246.221802 51970.570312 412.285095 45703.738281 430.29541 212730.015625 624.404297 46885.628906 642.414429 224693.03125 660.42511 482664.09375 661.428528 29414.619141 678.435791 543872.625 679.438904 35595.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013936621 PEPMASS=706.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20-Methyl spirolide G_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC(O)C[C@@]5(CC[C@@H](CC\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C43H63NO7/c1-26-9-8-10-38-41(22-29(4)30(5)25-44-38)17-15-35(37-21-28(3)39(46)48-37)31(6)36(41)20-27(2)11-12-33-14-18-42(49-33)23-32(45)24-43(51-42)40(7,47)16-13-34(19-26)50-43/h20-21,29-30,32-34,36-37,45,47H,1,8-19,22-25H2,2-7H3/b27-20+/t29-,30-,32?,33+,34-,36-,37-,40+,41+,42+,43+/m0/s1 INCHIAUX=DTRCGMNODLDAAK-GOAKJSRGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936621 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936621 SCANS=2840 52.917198 4899.120117 52.918301 24457.740234 52.9198 10073.849609 154.661697 1883.25 154.678299 3011.399902 346.274506 10766.389648 392.279388 8125.410156 706.468994 6848.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013936622 PEPMASS=706.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20-Methyl spirolide G_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC(O)C[C@@]5(CC[C@@H](CC\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C43H63NO7/c1-26-9-8-10-38-41(22-29(4)30(5)25-44-38)17-15-35(37-21-28(3)39(46)48-37)31(6)36(41)20-27(2)11-12-33-14-18-42(49-33)23-32(45)24-43(51-42)40(7,47)16-13-34(19-26)50-43/h20-21,29-30,32-34,36-37,45,47H,1,8-19,22-25H2,2-7H3/b27-20+/t29-,30-,32?,33+,34-,36-,37-,40+,41+,42+,43+/m0/s1 INCHIAUX=DTRCGMNODLDAAK-GOAKJSRGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936622 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936622 SCANS=2841 52.917099 4975.009766 52.9179 712.98999 52.919601 6174.310059 52.921501 670.929993 154.661407 1937.319946 154.678497 4328.209961 164.129196 832.76001 164.143097 91632.289062 177.150894 1324.310059 206.190704 1435.939941 220.206497 933.409973 258.221405 3468.070068 346.273987 123609.617188 347.27771 3609.300049 348.253296 13719.870117 374.269012 18547.869141 392.279999 72212.773438 393.282196 2009.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013936623 PEPMASS=706.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20-Methyl spirolide G_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC(O)C[C@@]5(CC[C@@H](CC\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C43H63NO7/c1-26-9-8-10-38-41(22-29(4)30(5)25-44-38)17-15-35(37-21-28(3)39(46)48-37)31(6)36(41)20-27(2)11-12-33-14-18-42(49-33)23-32(45)24-43(51-42)40(7,47)16-13-34(19-26)50-43/h20-21,29-30,32-34,36-37,45,47H,1,8-19,22-25H2,2-7H3/b27-20+/t29-,30-,32?,33+,34-,36-,37-,40+,41+,42+,43+/m0/s1 INCHIAUX=DTRCGMNODLDAAK-GOAKJSRGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936623 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936623 SCANS=2842 52.9174 14295.379883 52.918499 8833.410156 52.919601 13526.129883 79.053902 6434.910156 81.069603 7294.189941 84.080498 2688.540039 91.054001 3625.379883 93.069504 15727.230469 94.064903 9108.120117 95.049004 2712.350098 95.085197 6577.75 99.0439 2925.600098 105.069504 9763.009766 107.085197 41346.480469 108.080498 6772.370117 109.064598 4838.330078 109.100998 4637.169922 111.0438 4348.299805 119.085197 17165.279297 121.100899 4602.069824 122.096199 5710.890137 127.075203 7619.22998 131.085205 4018.050049 133.100998 11292.379883 135.116501 3693.560059 138.127594 5043.120117 143.085205 4400.930176 145.100906 6253.930176 147.116699 8784.94043 151.1353 2674.669922 152.143204 9503.299805 154.661499 2205.639893 154.678894 3776.580078 157.101303 3965.120117 159.116699 11293.150391 161.095993 2624.439941 161.132599 2933.709961 162.127594 5428.149902 164.143295 597056.0 165.147003 13393.69043 166.158997 7662.100098 171.116699 7933.080078 173.132294 4632.529785 176.143402 17884.839844 177.151199 90158.046875 178.158401 14240.120117 190.159103 2820.629883 199.111893 3279.399902 202.158798 4077.76001 204.174805 31924.009766 205.182495 2955.129883 206.190308 18334.189453 211.147903 4456.919922 216.174301 2412.300049 218.190399 4118.810059 220.206299 16643.419922 230.190201 6775.310059 239.142899 4520.009766 244.206207 5454.939941 258.222107 21038.880859 259.228607 2271.840088 302.248596 6549.009766 320.259308 2741.169922 328.264404 4247.319824 346.275085 69306.71875 348.254303 7237.439941 356.260406 2174.72998 374.270508 24475.550781 392.280914 25461.560547 END IONS BEGIN IONS TITLE=CCMSLIB00013936624 PEPMASS=706.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20-Methyl spirolide G_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC(O)C[C@@]5(CC[C@@H](CC\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C43H63NO7/c1-26-9-8-10-38-41(22-29(4)30(5)25-44-38)17-15-35(37-21-28(3)39(46)48-37)31(6)36(41)20-27(2)11-12-33-14-18-42(49-33)23-32(45)24-43(51-42)40(7,47)16-13-34(19-26)50-43/h20-21,29-30,32-34,36-37,45,47H,1,8-19,22-25H2,2-7H3/b27-20+/t29-,30-,32?,33+,34-,36-,37-,40+,41+,42+,43+/m0/s1 INCHIAUX=DTRCGMNODLDAAK-GOAKJSRGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936624 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936624 SCANS=2843 52.917801 18450.980469 52.919399 11094.120117 55.054001 8372.320312 67.053902 10806.400391 79.053902 32184.359375 81.069504 22557.300781 82.064796 13568.75 91.053902 31682.070312 93.069504 52974.140625 94.064796 49447.121094 95.048798 11080.299805 95.085197 14592.820312 96.080498 10629.94043 99.043701 10583.75 105.069603 45955.761719 107.085197 72781.8125 108.080498 38589.441406 109.064499 13700.980469 109.100899 7607.25 119.085197 44430.859375 121.088402 11316.030273 121.100899 10578.480469 122.0961 38887.988281 131.085403 16187.290039 133.100906 21361.839844 134.096405 9744.55957 135.116501 10399.259766 136.111893 16704.429688 138.127594 10600.650391 143.085297 12319.44043 145.100998 15559.169922 147.116592 17313.300781 148.112 8242.889648 152.143204 15380.849609 157.101105 11370.75 159.116699 18987.630859 162.127594 28293.910156 163.1353 8483.509766 164.143295 516788.4375 165.146896 10732.05957 171.116806 11889.639648 176.143295 27167.759766 177.151093 107512.03125 178.158401 14497.19043 202.159103 9814.230469 204.174698 46582.039062 206.190399 7452.240234 216.174698 7792.830078 244.2061 8445.030273 258.221893 8251.669922 346.275085 12516.889648 END IONS BEGIN IONS TITLE=CCMSLIB00013936625 PEPMASS=706.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20-Methyl spirolide G_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC(O)C[C@@]5(CC[C@@H](CC\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C43H63NO7/c1-26-9-8-10-38-41(22-29(4)30(5)25-44-38)17-15-35(37-21-28(3)39(46)48-37)31(6)36(41)20-27(2)11-12-33-14-18-42(49-33)23-32(45)24-43(51-42)40(7,47)16-13-34(19-26)50-43/h20-21,29-30,32-34,36-37,45,47H,1,8-19,22-25H2,2-7H3/b27-20+/t29-,30-,32?,33+,34-,36-,37-,40+,41+,42+,43+/m0/s1 INCHIAUX=DTRCGMNODLDAAK-GOAKJSRGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936625 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936625 SCANS=2844 43.017601 12547.700195 52.9175 13628.419922 52.9189 18665.480469 55.053902 19666.140625 67.053902 21542.099609 69.069603 7676.379883 79.053802 55849.089844 80.049103 6676.379883 81.069504 30209.0 82.064697 25295.419922 83.085197 9695.959961 91.053802 69604.257812 93.069504 66479.953125 94.064697 89675.796875 95.048798 23119.119141 95.072601 7953.620117 95.085197 14048.30957 96.080399 17188.779297 99.0438 8668.719727 105.069504 74429.929688 106.064796 19714.669922 107.072701 9380.389648 107.085197 56638.390625 108.080399 64605.171875 109.064499 14409.94043 117.069603 13879.889648 119.085197 55508.570312 120.080498 24272.919922 121.088303 21188.529297 121.1007 8446.769531 122.0961 56769.75 129.069595 9409.370117 131.085205 20410.679688 133.100906 17482.650391 134.096207 20666.410156 135.104095 9491.379883 136.111801 24989.109375 138.127701 7163.180176 143.085403 14683.820312 145.100906 14443.070312 147.116699 12241.269531 148.111893 15760.240234 152.143204 10505.070312 156.093201 7861.069824 157.101105 10472.019531 159.116699 9885.959961 162.127594 36076.570312 163.135101 6755.200195 164.143295 231919.84375 176.143295 23836.080078 177.151093 43721.988281 178.158707 6981.22998 190.158905 8834.790039 202.159103 7731.319824 204.174698 26486.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013936626 PEPMASS=706.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=20-Methyl spirolide G_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC(O)C[C@@]5(CC[C@@H](CC\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C43H63NO7/c1-26-9-8-10-38-41(22-29(4)30(5)25-44-38)17-15-35(37-21-28(3)39(46)48-37)31(6)36(41)20-27(2)11-12-33-14-18-42(49-33)23-32(45)24-43(51-42)40(7,47)16-13-34(19-26)50-43/h20-21,29-30,32-34,36-37,45,47H,1,8-19,22-25H2,2-7H3/b27-20+/t29-,30-,32?,33+,34-,36-,37-,40+,41+,42+,43+/m0/s1 INCHIAUX=DTRCGMNODLDAAK-GOAKJSRGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936626 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936626 SCANS=2845 41.038399 6074.790039 43.017601 13701.650391 52.9175 13717.75 52.918598 10280.780273 52.919701 12758.400391 55.053902 29290.119141 65.0382 9942.379883 67.053802 29057.289062 69.069603 9339.599609 77.0382 12103.950195 79.053802 70195.820312 80.049103 12605.830078 81.069504 31485.330078 82.064697 24367.039062 83.085098 7523.330078 91.053802 103541.90625 93.0569 9454.799805 93.069397 56924.089844 94.064697 99733.507812 95.048698 39262.75 95.072502 13377.769531 95.085197 10702.009766 96.080399 17746.439453 105.044296 8260.009766 105.069504 82119.4375 106.064796 29321.150391 107.072601 14506.900391 107.085098 33365.871094 108.080399 66814.851562 109.0644 11663.110352 115.053902 6033.689941 117.069504 15393.139648 119.085098 45727.03125 120.080399 42436.949219 121.088203 22566.009766 122.096001 50003.648438 128.061798 9895.30957 129.069397 12305.30957 131.085098 15650.219727 133.100906 7811.759766 134.095993 26938.580078 135.103897 7345.299805 136.111694 21342.779297 141.069595 6650.490234 142.077393 8522.650391 143.085205 13482.580078 145.1008 9888.19043 146.096207 6880.490234 148.111801 14576.849609 156.093094 8142.629883 162.127396 27720.570312 164.143097 74435.992188 176.143097 16225.55957 177.150803 8840.129883 204.1745 9079.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013936627 PEPMASS=706.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="20-Methyl spirolide G_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC(O)C[C@@]5(CC[C@@H](CC\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)[C@H]1OC(=O)C(C)=C1)O5)O4)O3 INCHI=InChI=1S/C43H63NO7/c1-26-9-8-10-38-41(22-29(4)30(5)25-44-38)17-15-35(37-21-28(3)39(46)48-37)31(6)36(41)20-27(2)11-12-33-14-18-42(49-33)23-32(45)24-43(51-42)40(7,47)16-13-34(19-26)50-43/h20-21,29-30,32-34,36-37,45,47H,1,8-19,22-25H2,2-7H3/b27-20+/t29-,30-,32?,33+,34-,36-,37-,40+,41+,42+,43+/m0/s1 INCHIAUX=DTRCGMNODLDAAK-GOAKJSRGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936627 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936627 SCANS=2846 79.054001 38091.011719 91.054001 48255.070312 93.069702 51912.910156 94.064903 61129.878906 105.069603 58390.101562 107.085297 68844.476562 108.080597 48972.949219 119.085297 51210.550781 122.096199 43991.238281 147.687195 29291.769531 162.127594 34954.449219 164.143204 666099.75 176.143204 33966.679688 177.151001 109759.15625 204.174606 58554.648438 258.221588 34007.089844 346.2742 395302.25 348.253387 54176.019531 374.269196 123072.148438 392.279694 303572.34375 652.434998 62568.378906 670.445496 323971.125 671.449585 29771.439453 688.455811 753575.25 689.459778 76142.257812 706.466492 349106.875 707.469482 35420.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013936628 PEPMASS=694.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pinnatoxin G_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C=C(CC[C@@]11C[C@H](C)[C@@H](C)CN=C1CCCC(=C)C[C@@H]1CC[C@@](C)(O)[C@]3(CC[C@@]4(CCC[C@H](C[C@@]56C[C@@H](C)[C@@H](O)[C@@H](O5)[C@H]2O6)O4)O3)O1)C=C INCHI=InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,21,27-29,31-33,35-37,44-45H,1-2,8-20,22-25H2,3-6H3/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1 INCHIAUX=HHJLLPFQZCUZAJ-HZOPFIBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936628 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936628 SCANS=2847 52.917 8699.549805 52.917999 15504.919922 52.919601 20409.189453 52.920502 1419.589966 154.661606 5991.259766 154.678696 5177.5 694.467896 31346.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013936629 PEPMASS=694.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pinnatoxin G_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C=C(CC[C@@]11C[C@H](C)[C@@H](C)CN=C1CCCC(=C)C[C@@H]1CC[C@@](C)(O)[C@]3(CC[C@@]4(CCC[C@H](C[C@@]56C[C@@H](C)[C@@H](O)[C@@H](O5)[C@H]2O6)O4)O3)O1)C=C INCHI=InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,21,27-29,31-33,35-37,44-45H,1-2,8-20,22-25H2,3-6H3/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1 INCHIAUX=HHJLLPFQZCUZAJ-HZOPFIBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936629 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936629 SCANS=2848 52.917301 603.140015 52.918598 2624.51001 154.660797 3084.080078 154.678497 3984.969971 164.143097 42288.960938 230.190598 938.830017 440.315887 1530.219971 458.327393 11922.700195 694.469299 5757.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013936630 PEPMASS=694.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pinnatoxin G_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C=C(CC[C@@]11C[C@H](C)[C@@H](C)CN=C1CCCC(=C)C[C@@H]1CC[C@@](C)(O)[C@]3(CC[C@@]4(CCC[C@H](C[C@@]56C[C@@H](C)[C@@H](O)[C@@H](O5)[C@H]2O6)O4)O3)O1)C=C INCHI=InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,21,27-29,31-33,35-37,44-45H,1-2,8-20,22-25H2,3-6H3/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1 INCHIAUX=HHJLLPFQZCUZAJ-HZOPFIBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936630 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936630 SCANS=2849 52.917198 8211.589844 52.918301 13775.19043 52.919498 15596.950195 71.048897 2466.570068 79.054001 5323.75 81.069504 8689.919922 84.080498 2520.590088 91.054001 6050.290039 93.069603 14448.360352 94.064796 5476.75 95.048798 7831.609863 95.085297 7557.890137 97.064499 5937.97998 99.0438 11949.879883 105.069603 11373.900391 107.049004 1740.589966 107.085197 13051.049805 108.080704 3160.590088 109.064697 5502.450195 109.100899 1273.189941 111.0438 1298.51001 117.069702 2983.879883 119.085403 5860.930176 121.064697 5140.799805 121.100998 2820.300049 122.0961 3354.550049 123.080299 8037.390137 131.085297 6616.029785 133.101105 10558.379883 135.080399 9234.709961 135.116699 2717.300049 137.059692 4349.350098 138.127701 1719.280029 143.085602 4680.589844 145.100998 5461.589844 147.116699 8157.950195 149.095993 5853.910156 152.143402 4850.540039 153.091095 2511.129883 154.661896 3399.590088 154.678406 2985.290039 157.101105 6107.390137 159.116898 4890.540039 161.0961 11170.129883 162.127304 1424.160034 164.143402 664228.5 165.146698 9834.639648 166.158997 13514.589844 169.100998 1490.47998 173.132904 1283.099976 175.111694 5559.959961 176.143402 11221.44043 177.091293 5485.299805 177.151199 48004.71875 178.158905 8646.570312 185.095901 1739.329956 195.101593 8212.339844 202.158798 1530.670044 203.106903 6077.490234 204.175003 25462.009766 206.190506 33108.46875 220.206406 27915.080078 221.117096 4024.810059 230.190796 15421.080078 246.222 2539.810059 248.200806 2832.300049 258.222595 8565.709961 342.280792 3612.790039 414.302612 1917.97998 432.311615 2955.090088 440.318207 21910.929688 458.32901 49507.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013936631 PEPMASS=694.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pinnatoxin G_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C=C(CC[C@@]11C[C@H](C)[C@@H](C)CN=C1CCCC(=C)C[C@@H]1CC[C@@](C)(O)[C@]3(CC[C@@]4(CCC[C@H](C[C@@]56C[C@@H](C)[C@@H](O)[C@@H](O5)[C@H]2O6)O4)O3)O1)C=C INCHI=InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,21,27-29,31-33,35-37,44-45H,1-2,8-20,22-25H2,3-6H3/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1 INCHIAUX=HHJLLPFQZCUZAJ-HZOPFIBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936631 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936631 SCANS=2850 52.918301 16860.589844 52.919498 13372.230469 55.054001 11315.669922 67.054001 16087.469727 69.033203 10072.179688 71.048897 21770.779297 79.053902 46245.28125 81.033302 13110.400391 81.069603 39829.601562 82.064903 15384.389648 91.054001 47993.679688 93.069603 72923.171875 94.064903 61459.699219 95.048897 44054.339844 95.085297 22521.560547 96.080597 11743.610352 97.064499 18876.050781 99.0438 33484.960938 105.069603 62332.519531 107.048897 12258.30957 107.085297 58354.230469 108.080597 43924.421875 109.064598 20264.5 111.0438 16343.94043 117.069603 16281.780273 119.085403 41760.140625 121.064598 17777.160156 121.100998 13781.410156 122.096199 44459.46875 123.0802 16695.460938 131.085403 24260.939453 133.100998 31786.179688 135.080307 23885.470703 135.116699 11356.129883 136.111893 15617.929688 137.059601 11406.44043 138.127594 13108.889648 143.085495 17017.160156 145.101105 14961.040039 147.116806 25952.550781 149.095993 12853.290039 152.143295 23664.570312 157.101105 19421.140625 161.095993 18559.560547 162.127701 25098.490234 163.135406 9802.400391 164.143295 882756.5 165.146805 12697.69043 166.158997 17014.939453 175.111694 11651.349609 176.143402 30975.919922 177.091095 10723.709961 177.151199 136211.15625 178.158707 22216.070312 202.159195 10204.150391 204.174805 79323.039062 206.190399 22769.769531 220.206207 21865.279297 230.190399 11506.120117 458.326996 11519.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013936632 PEPMASS=694.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pinnatoxin G_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C=C(CC[C@@]11C[C@H](C)[C@@H](C)CN=C1CCCC(=C)C[C@@H]1CC[C@@](C)(O)[C@]3(CC[C@@]4(CCC[C@H](C[C@@]56C[C@@H](C)[C@@H](O)[C@@H](O5)[C@H]2O6)O4)O3)O1)C=C INCHI=InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,21,27-29,31-33,35-37,44-45H,1-2,8-20,22-25H2,3-6H3/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1 INCHIAUX=HHJLLPFQZCUZAJ-HZOPFIBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936632 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936632 SCANS=2851 43.017601 12880.889648 52.9188 22263.869141 55.017601 11927.610352 55.053902 30396.220703 67.053902 38679.160156 69.033203 12139.5 69.069504 13417.150391 71.048798 29254.089844 79.053902 89736.40625 81.033203 11883.660156 81.069504 51933.328125 82.064796 35082.078125 83.048798 12269.05957 83.085197 14446.379883 91.053902 103548.578125 93.069603 91495.75 94.064796 130094.023438 95.048798 72000.15625 95.085197 24761.429688 96.080498 26079.210938 97.064499 14609.070312 99.0438 17708.800781 105.069603 103314.671875 106.064903 24885.509766 107.085297 58028.601562 108.080498 89747.328125 109.064598 22703.050781 111.0438 18255.220703 117.069603 23659.310547 119.085297 62543.769531 120.080597 27279.050781 121.064598 17606.859375 121.088402 27280.140625 121.100899 15222.070312 122.096199 85558.570312 129.069595 12698.429688 131.085403 28024.570312 133.100998 23830.820312 134.096298 26772.960938 135.080307 15119.959961 135.104202 12604.299805 136.112 28204.919922 138.127594 13009.599609 143.085403 13159.120117 145.101105 16803.730469 147.116806 19000.419922 148.112 16592.710938 152.143295 17267.109375 157.101105 14485.549805 162.127701 46759.96875 164.143402 425888.21875 176.143494 33724.269531 177.151306 69777.046875 178.158905 14265.599609 204.175003 57238.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013936633 PEPMASS=694.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pinnatoxin G_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C=C(CC[C@@]11C[C@H](C)[C@@H](C)CN=C1CCCC(=C)C[C@@H]1CC[C@@](C)(O)[C@]3(CC[C@@]4(CCC[C@H](C[C@@]56C[C@@H](C)[C@@H](O)[C@@H](O5)[C@H]2O6)O4)O3)O1)C=C INCHI=InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,21,27-29,31-33,35-37,44-45H,1-2,8-20,22-25H2,3-6H3/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1 INCHIAUX=HHJLLPFQZCUZAJ-HZOPFIBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936633 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936633 SCANS=2852 41.0383 15405.519531 43.017601 14042.599609 52.9174 14516.55957 52.918598 11430.19043 52.919899 12727.549805 53.0383 12583.780273 55.017502 13398.480469 55.053902 44857.78125 65.0383 15484.0 67.053902 53608.160156 69.069504 15220.639648 71.048798 20641.980469 77.0382 21443.970703 79.053802 107858.726562 80.049103 17084.080078 81.069504 47903.78125 82.064697 38986.128906 83.048798 13723.730469 83.085197 13466.870117 91.053902 141722.984375 93.056999 13267.349609 93.069504 76734.90625 94.064796 147199.921875 95.048798 90450.789062 95.072601 17040.919922 95.085098 19623.269531 96.080399 25596.050781 105.044502 16984.490234 105.069504 106097.023438 106.064796 39651.050781 107.072701 18377.5 107.085197 37411.578125 108.080399 93286.640625 109.064499 14023.099609 115.054001 11540.389648 117.069504 24212.060547 119.085197 52031.941406 120.080498 52012.121094 121.064499 12236.139648 121.088303 30163.099609 122.0961 76252.21875 128.061798 12620.990234 129.069595 13090.269531 131.085297 19835.369141 133.100906 12315.330078 134.0961 38187.011719 135.104095 12187.120117 136.111801 26248.009766 148.111893 20108.189453 162.127502 40014.371094 164.143204 132005.6875 176.143204 23952.859375 177.151001 17714.400391 204.174698 21011.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013936634 PEPMASS=694.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pinnatoxin G_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C=C(CC[C@@]11C[C@H](C)[C@@H](C)CN=C1CCCC(=C)C[C@@H]1CC[C@@](C)(O)[C@]3(CC[C@@]4(CCC[C@H](C[C@@]56C[C@@H](C)[C@@H](O)[C@@H](O5)[C@H]2O6)O4)O3)O1)C=C INCHI=InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,21,27-29,31-33,35-37,44-45H,1-2,8-20,22-25H2,3-6H3/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1 INCHIAUX=HHJLLPFQZCUZAJ-HZOPFIBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936634 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936634 SCANS=2853 91.0541 72526.921875 93.069702 74097.828125 94.065002 89411.882812 105.069702 84675.84375 164.143295 908012.1875 177.151199 114273.546875 204.174805 87361.882812 440.316101 143823.875 458.326904 372430.375 658.445923 360552.75 676.456482 646163.5 694.46698 2619318.75 695.470276 169171.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013936635 PEPMASS=825.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nodularin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 INCHIAUX=IXBQSRWSVIBXNC-HSKGSTCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936635 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936635 SCANS=2854 40.330898 2965.300049 41.804798 1706.040039 42.812 2440.570068 43.462898 2021.089966 44.033699 2448.780029 44.5802 2728.780029 45.981998 1725.689941 51.466099 1822.530029 52.423801 1833.060059 52.917198 46563.121094 52.918301 5752.77002 52.919998 41716.609375 52.990398 2946.689941 53.867802 2577.300049 55.126499 2512.860107 55.818901 2351.600098 56.451401 1896.310059 57.948101 2789.459961 60.2873 2473.26001 60.624401 2009.22998 68.066597 2046.650024 69.382797 2629.51001 73.343697 2093.590088 73.821297 2703.01001 78.444801 2200.530029 78.771103 2089.050049 78.776398 2290.919922 81.565598 1776.630005 81.681801 1904.959961 84.071899 1811.400024 85.991501 2655.919922 87.532097 2081.070068 90.087303 2379.800049 97.127197 2203.429932 102.063797 2120.850098 108.541199 2605.659912 109.621696 2253.199951 110.151398 2229.550049 114.461197 1723.709961 115.307701 2277.110107 122.563797 2617.810059 122.7901 1870.189941 154.661606 6264.419922 154.679703 6617.160156 159.116592 2278.459961 174.699997 3179.949951 175.425201 2787.879883 215.542892 2304.209961 215.619095 1979.119995 244.606094 3189.320068 246.132706 2934.689941 269.22641 2644.27002 281.737915 3005.929932 406.834106 2272.639893 451.342102 2227.73999 457.8255 2547.129883 601.242126 2045.77002 825.450928 18765.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013936636 PEPMASS=825.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nodularin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 INCHIAUX=IXBQSRWSVIBXNC-HSKGSTCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936636 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936636 SCANS=2855 52.9175 10207.219727 52.919601 11474.209961 70.064903 55097.691406 107.085297 43008.609375 112.0867 37895.261719 113.070602 9450.30957 115.086502 12551.509766 135.0802 178084.421875 135.116699 47639.039062 152.070297 7648.430176 156.124207 22716.919922 157.108307 39452.609375 163.111603 124195.351562 174.134796 115037.140625 181.097107 20102.810547 183.112701 7876.740234 199.107605 8771.929688 200.113998 16094.150391 209.091904 21015.949219 213.134506 8085.950195 227.1026 73274.96875 237.163895 13883.049805 246.149307 13879.129883 253.082001 24138.349609 258.185303 11684.610352 265.158905 14737.139648 282.185486 7450.390137 285.167114 34402.628906 286.151398 15009.330078 292.154785 8839.25 303.17749 16767.210938 343.202393 7435.669922 366.177185 16516.980469 383.203613 14055.980469 389.207703 42074.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013936637 PEPMASS=825.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nodularin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 INCHIAUX=IXBQSRWSVIBXNC-HSKGSTCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936637 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936637 SCANS=2856 52.918201 26379.490234 70.065002 441080.34375 84.044197 34994.820312 91.0541 42583.058594 93.069702 45353.800781 103.0541 87726.898438 105.069702 109008.640625 107.085403 286232.59375 112.0868 156447.1875 113.070801 46374.980469 114.102402 25063.189453 115.086502 105390.09375 116.070503 34412.550781 117.069702 54922.960938 125.070801 28400.880859 130.049805 23157.029297 135.080307 881095.0 135.116699 292154.0625 140.081802 26984.429688 152.070496 57827.441406 156.124298 24637.099609 157.108307 108401.820312 163.086594 22509.800781 163.111694 230844.8125 174.134796 134346.78125 181.097305 115914.132812 183.112701 57614.550781 199.107697 25746.849609 200.114105 86784.601562 201.098099 24581.539062 209.091995 93135.390625 213.134598 26214.050781 226.118698 31845.390625 227.102493 244559.703125 237.163605 22892.580078 253.081802 66449.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013936638 PEPMASS=825.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nodularin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 INCHIAUX=IXBQSRWSVIBXNC-HSKGSTCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936638 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936638 SCANS=2857 52.9179 22673.509766 69.033203 17312.699219 70.064903 672740.875 79.054001 37705.589844 84.044098 86311.78125 91.054001 102801.96875 93.069603 98761.6875 95.048798 32469.269531 95.060097 17293.550781 97.075798 33076.988281 98.059799 31526.849609 103.054001 344858.5625 105.069603 291448.90625 107.085297 379215.125 112.0867 127903.023438 113.070702 31833.759766 114.102402 30723.470703 115.054001 47468.269531 115.086403 102682.570312 116.070396 21782.669922 117.069603 131813.75 120.080597 19562.5 124.0755 25987.820312 125.070702 35447.269531 127.086304 17340.490234 130.049606 28351.150391 131.085297 20745.480469 135.0802 610253.5625 135.116592 207141.953125 140.081696 37116.160156 141.065704 45922.320312 145.101105 18879.710938 152.070404 40459.929688 153.102097 32990.550781 157.108307 47450.121094 163.086502 33571.921875 163.111694 70667.546875 165.102203 18700.230469 174.134796 27684.5 181.097198 123625.789062 182.0811 20444.900391 183.112793 27676.349609 200.114105 40262.820312 201.098099 19467.839844 209.092194 77072.320312 226.118805 17170.869141 227.1026 102560.289062 253.082001 17778.900391 END IONS BEGIN IONS TITLE=CCMSLIB00013936639 PEPMASS=825.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nodularin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 INCHIAUX=IXBQSRWSVIBXNC-HSKGSTCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936639 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936639 SCANS=2858 70.064903 799000.375 77.0383 46478.949219 79.054001 74483.4375 84.044098 119368.289062 91.054001 206116.34375 93.069603 126806.789062 95.048897 101525.109375 95.060097 29270.009766 97.075798 48477.910156 98.059799 55435.460938 103.054001 736799.6875 105.069603 426052.8125 107.085297 378465.78125 112.0867 96928.179688 115.054001 94362.53125 115.086403 64459.871094 117.069603 162114.859375 124.0756 27540.630859 125.070801 29912.029297 135.0802 322048.40625 135.091507 31268.789062 135.116592 91934.671875 141.065796 51105.171875 153.102097 43935.941406 163.086502 30973.890625 181.097198 104283.53125 209.092194 41646.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936640 PEPMASS=825.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nodularin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 INCHIAUX=IXBQSRWSVIBXNC-HSKGSTCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936640 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936640 SCANS=2859 70.064903 862977.6875 77.0383 93453.171875 79.054001 120216.132812 84.044098 136399.3125 91.054001 345759.03125 93.069603 122781.0 95.048897 218154.703125 95.060097 33719.949219 97.075798 55251.0 98.059799 62141.691406 103.054001 1157176.0 105.044502 47820.121094 105.069603 486251.875 107.085297 305118.8125 109.064499 38958.25 112.0867 64046.488281 115.054001 147047.265625 115.086304 32151.919922 117.069603 140255.78125 135.0802 141928.359375 135.091705 49089.558594 135.116592 34225.140625 141.065903 34054.109375 153.102203 41397.0 181.097198 65797.476562 END IONS BEGIN IONS TITLE=CCMSLIB00013936641 PEPMASS=825.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Nodularin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 INCHIAUX=IXBQSRWSVIBXNC-HSKGSTCASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936641 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936641 SCANS=2860 91.054001 204159.59375 103.054001 580338.5 105.069603 477762.59375 107.085297 729311.1875 112.0867 321766.21875 115.086403 213072.203125 117.069702 206539.859375 135.0802 1585252.0 135.116592 529817.5625 157.108307 205392.09375 163.111603 457416.8125 174.134796 325209.9375 181.097198 324483.71875 200.114105 192883.34375 209.092102 269628.875 227.1026 624086.4375 253.082001 218109.140625 366.177612 202653.1875 389.207397 327367.75 781.460083 297318.8125 825.449402 6737374.0 826.453186 582540.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936642 PEPMASS=910.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LA_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35+,36-,38+/m0/s1 INCHIAUX=DIAQQISRBBDJIM-GLCUHJOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936642 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936642 SCANS=2861 52.916801 2342.439941 52.918098 31546.109375 52.919498 17593.339844 86.096001 2931.189941 135.080307 16437.039062 154.661606 5747.140137 154.678406 2828.429932 155.081696 2502.01001 163.111603 38263.570312 173.092407 7715.370117 195.076401 21898.320312 213.087006 24455.849609 218.113602 38024.238281 226.159103 3170.189941 237.163895 3663.01001 246.148193 2564.639893 258.185394 43235.730469 265.15921 10293.360352 268.166687 7205.890137 292.154297 3056.969971 297.184814 12385.780273 331.197815 24065.009766 375.191803 46661.050781 385.209198 6460.330078 402.235199 51771.570312 446.228088 13220.080078 468.247589 13280.0 477.239014 2197.51001 485.27359 10013.120117 509.264008 10068.339844 559.313416 4759.810059 END IONS BEGIN IONS TITLE=CCMSLIB00013936643 PEPMASS=910.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LA_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35+,36-,38+/m0/s1 INCHIAUX=DIAQQISRBBDJIM-GLCUHJOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936643 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936643 SCANS=2862 52.916901 4957.580078 52.918701 6815.660156 56.049301 6647.620117 86.0961 78664.703125 91.0541 8030.629883 105.069603 5257.129883 107.085297 42956.429688 124.111801 19099.640625 127.086304 31254.619141 131.085297 6463.939941 135.0802 118428.546875 135.116592 34160.589844 138.054794 10263.549805 143.085205 7897.759766 155.081299 59382.621094 157.133301 10116.530273 161.095703 7598.149902 163.111603 109263.546875 173.092194 46042.28125 185.128693 9526.80957 195.076401 16650.210938 201.086899 27968.460938 209.130905 7933.47998 213.086899 89622.578125 218.113495 44772.140625 218.153595 9139.030273 226.158997 6475.609863 237.123199 8434.620117 237.163696 20964.880859 239.065903 5020.689941 243.133896 5146.569824 246.149002 17240.570312 258.185089 18777.689453 265.158997 13163.070312 268.165588 21071.449219 282.184998 7817.310059 314.170898 5006.240234 347.196686 6529.589844 375.191711 17336.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013936644 PEPMASS=910.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LA_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35+,36-,38+/m0/s1 INCHIAUX=DIAQQISRBBDJIM-GLCUHJOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936644 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936644 SCANS=2863 44.0494 7209.549805 52.9174 13020.389648 52.918598 18865.189453 52.9198 9441.719727 56.0494 14926.80957 58.064999 7446.040039 84.044197 15698.75 86.096199 108165.539062 91.054001 21679.240234 93.069702 10361.129883 103.0541 12446.320312 105.069702 22334.929688 107.085403 109102.757812 117.069603 9938.05957 124.112 15256.549805 127.086403 100250.023438 131.085403 11350.429688 135.080307 167282.015625 135.116699 94139.523438 138.054794 24969.099609 143.085403 8581.719727 145.100998 7276.680176 155.081406 84374.296875 157.133499 14851.089844 161.095993 8502.910156 163.111694 83460.976562 167.081604 17523.789062 171.116699 6301.410156 173.092194 54598.988281 195.076294 18840.990234 201.086899 27671.169922 209.130402 9584.759766 213.086899 89402.351562 218.113693 6347.109863 218.153702 8158.120117 226.159103 9344.5 237.163803 11760.450195 243.133896 6173.720215 246.149094 7570.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013936645 PEPMASS=910.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LA_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35+,36-,38+/m0/s1 INCHIAUX=DIAQQISRBBDJIM-GLCUHJOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936645 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936645 SCANS=2864 44.049301 15064.219727 52.917099 14505.389648 52.918499 11880.05957 52.919701 17075.75 56.049301 28197.039062 58.064899 10861.969727 79.054001 11535.650391 82.064903 8149.549805 84.044098 23453.869141 86.0961 80155.789062 91.054001 38309.480469 93.069603 25125.369141 99.0914 9284.450195 103.054001 41081.910156 105.069603 50886.941406 107.085297 153944.125 110.059799 9027.139648 117.069603 22843.880859 124.112 8140.660156 127.086403 145639.203125 130.049805 6506.919922 131.085403 14385.030273 133.101105 6136.350098 135.080307 128281.179688 135.116699 84440.65625 138.054794 19220.789062 143.085297 9648.370117 145.100998 10337.419922 149.070801 6967.879883 155.081497 44243.390625 163.111603 37217.328125 167.081604 36770.679688 173.092407 27310.179688 195.076401 15968.269531 213.087097 43040.878906 END IONS BEGIN IONS TITLE=CCMSLIB00013936646 PEPMASS=910.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LA_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35+,36-,38+/m0/s1 INCHIAUX=DIAQQISRBBDJIM-GLCUHJOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936646 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936646 SCANS=2865 44.049301 19779.089844 52.917198 14913.75 52.9193 24942.279297 56.049198 47983.738281 58.064899 8346.759766 69.033203 6559.709961 79.054001 19750.550781 82.064796 16444.359375 84.044098 26557.25 86.0961 53106.628906 91.053902 62095.359375 93.069603 34766.199219 95.048897 11310.490234 99.0914 14290.410156 103.054001 88258.867188 105.069603 79398.640625 107.085297 147918.125 109.064598 7770.259766 110.0597 9130.360352 113.023102 5533.419922 115.054001 9822.610352 117.069603 26720.029297 119.085297 8537.25 127.086403 127848.46875 129.069595 6243.060059 131.085297 12638.219727 135.0802 70621.710938 135.116699 39900.691406 138.054794 10116.870117 143.085297 7417.310059 145.100906 7749.189941 149.070801 8897.870117 155.081604 11350.580078 163.111603 10561.55957 167.081604 35992.679688 173.092896 7043.669922 195.076508 9177.480469 213.087097 12229.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936647 PEPMASS=910.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LA_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35+,36-,38+/m0/s1 INCHIAUX=DIAQQISRBBDJIM-GLCUHJOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936647 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936647 SCANS=2866 44.049301 20335.029297 52.917198 12512.709961 52.9188 20648.119141 52.919998 10827.120117 55.0177 4844.870117 56.049301 69966.507812 58.064899 6141.040039 69.033203 5583.640137 77.0383 7121.290039 79.054001 30631.509766 82.064903 18874.390625 84.044098 26099.730469 86.0961 30363.539062 91.054001 91224.851562 93.069603 30603.689453 94.064903 4894.25 95.048897 24049.349609 99.091499 14728.419922 103.054001 141394.125 105.069603 85505.890625 107.085297 107665.679688 109.064598 12091.179688 110.059799 6864.470215 113.023102 7061.439941 115.0541 15493.070312 117.069702 22485.830078 119.085403 6229.879883 121.075897 8992.929688 127.086403 83489.523438 128.061798 6225.169922 129.069595 6012.450195 131.085297 10370.639648 135.080307 25875.630859 135.116699 12023.179688 149.070999 7312.240234 167.081696 19877.900391 END IONS BEGIN IONS TITLE=CCMSLIB00013936648 PEPMASS=910.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Microcystin-LA_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17+,25-22+/t26-,27-,28-,29-,30+,33-,34+,35+,36-,38+/m0/s1 INCHIAUX=DIAQQISRBBDJIM-GLCUHJOISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936648 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936648 SCANS=2867 84.044197 33361.941406 86.096199 198723.546875 91.054001 65428.261719 93.069702 28206.619141 103.054001 54830.53125 105.069702 66662.117188 107.085297 248576.3125 117.069702 28184.289062 124.1119 45776.128906 127.086403 235560.625 131.085403 28907.070312 135.080307 371995.375 135.116592 180693.203125 138.054794 48742.601562 143.085403 26626.390625 145.100998 20498.359375 147.677795 23754.410156 155.081406 188183.171875 157.133408 28076.189453 161.095901 21076.349609 163.111603 278250.5 167.081604 62792.269531 173.0923 147019.171875 185.128799 21183.339844 195.076401 80706.351562 201.086899 85525.453125 209.130707 29587.769531 213.086899 335077.28125 218.113495 122970.0 218.153595 34559.628906 226.158997 36240.890625 237.123306 24475.279297 237.163696 63869.011719 239.066193 24361.730469 243.133896 23489.720703 246.148895 59617.101562 258.185211 80395.96875 265.158905 55377.238281 268.16571 85817.601562 282.185303 37027.46875 292.154907 24856.910156 297.185089 23045.890625 314.17099 32417.970703 329.186096 21725.689453 331.197906 53597.308594 347.196686 55868.21875 375.191498 285937.21875 380.220093 17904.689453 385.208313 30775.429688 397.208099 67239.570312 402.234802 75910.070312 446.228394 109916.0625 467.260986 20984.150391 468.245209 106234.03125 477.23819 28957.470703 485.271515 29928.240234 509.263489 53022.859375 559.31189 25161.830078 580.30072 34049.238281 758.406372 34849.230469 776.416626 41209.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013936649 PEPMASS=986.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LF; Biotoxin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC INCHI=InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=FEVBMCJUKWWWBT-QVWKUIOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936649 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936649 SCANS=2868 52.917198 22025.080078 52.919399 38562.03125 52.920399 3042.070068 135.0802 17357.990234 154.661301 5859.720215 154.678299 8053.620117 163.111694 40184.5 195.076401 21736.660156 213.087097 23057.710938 226.159195 2293.26001 237.122803 2119.48999 237.163696 5727.450195 249.123505 14333.55957 258.185394 51902.761719 265.15921 11434.219727 268.16571 6825.240234 294.144897 31019.220703 297.185303 11159.240234 375.191895 46520.839844 407.229706 14032.370117 446.229401 13425.290039 461.240295 4418.649902 478.26651 35292.199219 509.264893 8799.049805 544.277893 6755.810059 559.313599 4493.850098 561.299805 3351.719971 END IONS BEGIN IONS TITLE=CCMSLIB00013936650 PEPMASS=986.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LF; Biotoxin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC INCHI=InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=FEVBMCJUKWWWBT-QVWKUIOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936650 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936650 SCANS=2869 52.918701 6133.450195 56.049301 6504.009766 58.064999 4247.959961 84.044197 5322.649902 86.0961 76287.257812 91.054001 9400.05957 105.069603 6162.22998 107.085297 43841.929688 120.080597 26689.550781 124.1119 16731.019531 127.086403 32396.789062 131.085205 6506.52002 135.0802 120867.25 135.116699 34786.789062 138.054794 11930.929688 143.085297 8368.150391 154.660904 4075.590088 154.678696 5507.529785 155.081406 48913.578125 157.133408 10938.889648 161.095703 7141.540039 163.111603 101320.671875 165.102203 6149.359863 167.081696 5374.040039 173.095703 5059.689941 185.128906 7395.370117 195.076508 16106.919922 209.130997 8666.509766 213.087006 90147.921875 218.1539 9138.049805 226.159302 7191.040039 231.112701 7180.180176 237.123398 8810.799805 237.163803 18345.349609 239.065903 3918.02002 243.133896 6786.680176 246.149094 16681.349609 249.123398 57303.660156 258.185303 17443.699219 265.158905 11671.839844 268.165802 16928.580078 277.118408 21197.900391 282.185303 4997.560059 292.154205 3273.399902 294.144897 17512.900391 347.195892 5316.029785 375.191986 16844.949219 397.207886 5286.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013936651 PEPMASS=986.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LF; Biotoxin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC INCHI=InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=FEVBMCJUKWWWBT-QVWKUIOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936651 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936651 SCANS=2870 52.9174 16022.959961 52.918701 17573.880859 52.919998 12150.320312 56.049301 15436.740234 58.064899 11436.200195 84.044098 22797.449219 86.0961 97705.992188 91.054001 24237.029297 93.069603 11449.419922 103.054001 15002.570312 105.069603 22561.650391 107.085297 107167.648438 117.069702 10238.730469 120.080498 87268.078125 124.111801 13437.469727 127.086304 100609.492188 131.085205 10491.80957 135.0802 158730.59375 135.116592 90376.773438 138.054703 23424.830078 143.085297 8922.730469 145.100906 7294.160156 155.081406 66624.882812 157.133408 11759.94043 161.095703 7935.209961 163.111603 74351.601562 167.081497 20187.839844 195.076294 16090.370117 209.130295 8210.120117 213.086899 83871.148438 218.153793 7970.700195 226.158997 8686.209961 237.163498 10791.639648 249.123306 42021.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013936652 PEPMASS=986.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LF; Biotoxin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC INCHI=InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=FEVBMCJUKWWWBT-QVWKUIOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936652 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936652 SCANS=2871 52.917301 16269.169922 52.918499 16328.580078 52.919998 13066.44043 56.049198 29204.310547 58.064899 10491.330078 79.053902 11376.009766 82.064796 8577.610352 84.044098 26175.490234 86.0961 73406.132812 91.053902 41708.179688 93.069603 27121.210938 99.0914 9827.740234 103.053902 46982.300781 105.069603 52903.890625 107.085297 147498.859375 110.0597 6809.089844 117.069603 22954.179688 120.080498 125402.75 127.086304 133504.828125 131.085297 12928.75 135.0802 122103.390625 135.116592 78631.960938 138.054794 18449.029297 143.085205 7936.600098 145.100998 8508.820312 146.096207 8429.139648 155.081497 33497.660156 163.111603 30483.650391 167.081497 35375.710938 195.076401 14722.910156 213.087006 38465.289062 249.123703 7390.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013936653 PEPMASS=986.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LF; Biotoxin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC INCHI=InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=FEVBMCJUKWWWBT-QVWKUIOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936653 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936653 SCANS=2872 52.917801 24913.720703 52.9188 9748.320312 52.919998 9228.30957 56.049198 47601.421875 58.064899 9615.879883 79.054001 21338.869141 82.064796 15992.900391 84.044098 27850.970703 86.0961 46422.289062 91.053902 69698.429688 93.069603 34764.621094 95.048897 12770.759766 99.091499 14767.759766 103.054001 98648.953125 105.069603 76999.898438 107.085297 141069.28125 109.064598 7623.77002 110.059799 8179.120117 115.054001 10248.839844 117.069702 26936.359375 119.085297 7357.759766 120.080597 114306.539062 127.086403 113689.640625 130.064896 7388.899902 131.085297 11040.69043 135.0802 61474.800781 135.116592 35610.570312 138.054596 8395.94043 146.096298 7046.609863 149.070694 8659.139648 155.082001 7675.25 163.111603 7870.649902 167.081604 33536.378906 195.076599 7865.600098 213.086899 8406.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013936654 PEPMASS=986.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LF; Biotoxin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC INCHI=InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=FEVBMCJUKWWWBT-QVWKUIOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936654 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936654 SCANS=2873 52.917702 16422.099609 52.9188 15855.769531 52.919998 10111.950195 56.049198 69801.921875 77.038399 8268.419922 79.054001 33058.191406 82.064796 17593.289062 84.044098 24302.009766 86.096199 24016.990234 91.054001 98628.898438 93.069603 31278.710938 95.048897 28440.539062 99.091499 15126.929688 103.054001 154522.890625 105.069603 82011.171875 107.085297 100316.78125 109.064598 10840.009766 113.023102 7329.990234 115.054001 17177.820312 117.069702 23905.880859 119.085297 6748.370117 120.080597 92396.882812 121.075798 8885.139648 127.086403 72810.03125 128.061905 8182.75 130.065002 6874.089844 131.085403 9034.349609 135.0802 22870.890625 135.116699 11719.849609 149.070908 6788.279785 167.081802 17230.880859 END IONS BEGIN IONS TITLE=CCMSLIB00013936655 PEPMASS=986.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Microcystin-LF; Biotoxin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC INCHI=InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=FEVBMCJUKWWWBT-QVWKUIOOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936655 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936655 SCANS=2874 84.044197 42982.308594 86.096199 220698.625 91.0541 68256.6875 93.069702 28894.199219 103.054001 60598.71875 105.069702 67076.148438 107.085297 264205.125 117.069702 27735.060547 120.080597 216875.9375 124.1119 51450.148438 127.086403 248186.671875 131.085403 32868.71875 135.0802 420126.46875 135.116592 206447.625 138.054794 56746.140625 143.085297 31192.310547 155.081406 197862.546875 157.133408 32700.75 161.095795 27535.109375 163.111603 332588.28125 167.081497 63383.910156 195.076401 99870.0625 209.1306 37124.171875 213.086899 399359.78125 218.1539 43989.328125 226.158997 46743.910156 231.112793 34396.46875 237.123306 34751.261719 237.163803 78732.648438 239.066299 27214.599609 243.133896 31902.660156 246.148895 72813.117188 249.123398 286243.34375 258.185303 112814.78125 265.158905 70785.351562 268.16571 94451.757812 277.118286 104979.640625 282.185303 39371.359375 292.154694 32795.78125 294.144806 157888.046875 297.184906 30006.849609 329.186005 28267.109375 347.196594 69917.179688 375.191498 369308.5 390.202698 31736.380859 397.208099 130942.679688 407.22879 79747.78125 433.244385 31863.789062 446.228302 163889.015625 461.239899 50738.128906 477.238007 45275.660156 478.265594 143814.484375 509.264313 77986.648438 516.281189 41636.320312 543.292419 34034.410156 544.276428 151530.484375 559.31189 55715.980469 561.30249 56793.828125 580.30188 60689.609375 834.436279 55105.078125 852.447021 71737.609375 968.508423 26483.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013936656 PEPMASS=1002.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LY_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16+,29-25+/t30-,31-,32-,33+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=SIGQAYSWORHPPH-WSTSHCHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936656 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936656 SCANS=2875 52.917599 27801.560547 52.919201 23518.099609 52.920101 7638.899902 107.085701 1476.050049 135.0802 16271.910156 154.660995 4071.179932 154.678604 5900.069824 163.111496 34272.191406 195.076294 18889.240234 213.087006 20197.529297 226.159393 2213.77002 237.164001 2460.540039 246.1492 2027.910034 258.185303 43145.230469 265.118011 10290.669922 265.158813 10344.55957 268.166107 5132.740234 297.184387 6269.060059 310.139893 22041.25 347.195892 2768.399902 375.191711 39793.191406 423.223999 12318.870117 446.227509 11917.200195 477.236511 7454.089844 494.262085 23778.390625 509.262909 6463.399902 559.308777 5727.370117 560.275024 4128.779785 577.29718 2068.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013936657 PEPMASS=1002.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LY_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16+,29-25+/t30-,31-,32-,33+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=SIGQAYSWORHPPH-WSTSHCHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936657 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936657 SCANS=2876 52.917198 6002.430176 52.919498 5326.779785 56.0494 6548.089844 58.064999 4075.879883 84.044197 5395.390137 86.096199 67046.75 91.0541 7821.060059 105.069702 4821.600098 107.085297 38008.488281 124.1119 12221.910156 127.086403 27449.849609 131.085403 4877.410156 135.0802 104122.773438 135.116699 31552.529297 136.075607 25800.509766 138.054794 10127.280273 143.085297 5757.100098 154.6604 3691.379883 154.678696 5143.120117 155.081406 43657.828125 157.133408 8919.360352 161.095795 6490.169922 163.111603 84598.1875 167.081497 5349.120117 173.095795 4789.209961 181.097702 6599.52002 185.128693 6924.689941 195.076294 14706.200195 209.130707 6263.259766 213.086899 78148.953125 218.153702 7544.609863 226.158905 6238.850098 237.123001 7107.27002 237.163696 15815.55957 239.066193 3121.310059 243.133499 5868.669922 246.147507 13343.919922 247.107498 6276.189941 258.185089 13391.719727 265.118195 45155.328125 265.157715 9485.759766 268.165588 14370.769531 282.185394 4131.910156 293.113098 15922.240234 310.139801 9740.370117 347.196808 3977.659912 375.19101 14995.150391 397.207794 6096.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013936658 PEPMASS=1002.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LY_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16+,29-25+/t30-,31-,32-,33+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=SIGQAYSWORHPPH-WSTSHCHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936658 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936658 SCANS=2877 52.917301 16520.199219 52.9189 18523.240234 52.920101 9795.299805 56.049301 13950.469727 58.064899 10331.509766 84.044098 18323.890625 86.0961 85722.851562 91.054001 21271.480469 93.069603 9826.150391 103.054001 12995.110352 105.069603 19422.800781 107.085297 94424.703125 117.069603 8978.269531 124.1119 9873.160156 127.086304 89099.03125 131.085297 10241.490234 135.0802 135078.703125 135.116592 77495.929688 136.075394 74655.71875 138.054794 20265.349609 143.085297 6770.75 145.100906 5442.629883 155.081406 58289.839844 157.133408 9168.589844 161.095901 6476.879883 163.111603 59370.261719 167.081604 16523.160156 195.076294 13844.299805 209.130096 7417.169922 213.086807 71605.03125 218.153793 7751.419922 226.158707 7861.580078 237.163696 8620.019531 246.148605 6880.890137 265.118195 29381.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013936659 PEPMASS=1002.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LY_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16+,29-25+/t30-,31-,32-,33+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=SIGQAYSWORHPPH-WSTSHCHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936659 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936659 SCANS=2878 52.9175 16872.369141 52.9193 24913.630859 56.049198 26542.599609 58.064899 8905.179688 79.053902 10418.570312 82.064796 7043.700195 84.044098 22933.720703 86.0961 61439.71875 91.053902 41499.410156 93.069603 22081.240234 99.0914 8123.509766 103.053902 37164.960938 105.069603 44879.171875 107.085197 125623.226562 110.059799 5597.450195 117.069603 19542.349609 119.049004 6176.859863 119.085403 5763.959961 124.1119 4870.419922 127.086304 117265.65625 130.049698 5063.180176 131.085297 10182.660156 133.100906 5346.0 135.0802 100923.75 135.116592 68484.078125 136.075394 93106.898438 138.054794 15778.410156 143.085297 5899.77002 145.100906 7362.680176 149.070801 5953.279785 155.081406 29405.179688 163.111603 24898.630859 167.081497 31345.699219 195.076401 12829.209961 213.087006 32768.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013936660 PEPMASS=1002.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LY_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16+,29-25+/t30-,31-,32-,33+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=SIGQAYSWORHPPH-WSTSHCHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936660 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936660 SCANS=2879 52.917 8282.389648 52.918201 18831.060547 52.919601 19133.939453 56.049198 41510.171875 58.064899 7215.029785 79.053902 19545.150391 82.064796 12670.769531 84.044098 23422.560547 86.0961 38552.0 91.053902 72575.570312 93.069603 28332.339844 95.048897 11347.299805 99.0914 12240.459961 103.053902 77783.328125 105.069603 64687.859375 107.085197 122584.203125 109.064499 6701.0 110.059799 6548.470215 115.054001 8976.509766 117.069603 21049.160156 119.048897 13522.379883 119.085297 7306.089844 121.075699 5565.009766 127.086304 98581.921875 131.085297 9942.080078 135.0802 50330.269531 135.116592 30334.990234 136.0755 67300.25 138.054794 6516.209961 145.101105 5842.919922 149.070694 7069.580078 154.679001 7549.580078 155.081604 7110.779785 163.111496 6274.029785 167.081497 28315.269531 195.076096 6916.060059 213.086899 7271.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013936661 PEPMASS=1002.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LY_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16+,29-25+/t30-,31-,32-,33+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=SIGQAYSWORHPPH-WSTSHCHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936661 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936661 SCANS=2880 41.038399 2788.179932 43.054001 999.349976 44.049301 4747.149902 51.0228 1538.97998 52.917198 13299.530273 52.918598 21147.679688 52.919899 11497.330078 55.0177 2837.949951 55.054001 4361.279785 56.049198 61216.460938 57.033298 1423.26001 58.064899 4629.640137 65.0383 4738.160156 67.054001 1724.790039 69.033302 4221.839844 69.069702 1044.75 74.023201 620.840027 77.0383 7802.959961 79.053902 25869.210938 80.049202 4610.189941 82.028603 1228.619995 82.064796 17109.869141 84.044098 20378.619141 85.028099 1260.530029 86.059601 1165.77002 86.0961 20586.140625 91.053902 111477.351562 93.069603 25491.580078 94.064903 4563.109863 95.048798 21911.869141 95.085197 1027.640015 96.080498 625.01001 99.0914 11697.049805 103.053902 119330.9375 104.057404 964.359985 105.044403 4190.419922 105.069603 68911.101562 107.048897 4467.819824 107.085297 85555.226562 109.064598 10025.519531 110.059799 4458.169922 113.023102 6143.660156 115.054001 15110.009766 117.069603 17653.400391 118.064903 1697.050049 119.048897 17876.179688 119.059196 3285.76001 119.085403 6219.75 120.056602 984.200012 120.080399 2088.310059 121.0662 1292.939941 121.075798 8448.570312 123.091301 1053.709961 127.086304 60824.109375 128.061707 5600.990234 129.069702 4795.709961 130.049896 683.219971 130.077194 693.02002 131.085403 7601.430176 133.1008 1476.27002 135.0802 17965.359375 135.116592 9577.69043 136.0755 35220.578125 138.054794 1221.550049 141.069504 675.0 143.085403 1980.859985 145.100906 2496.399902 146.059998 3481.530029 146.095901 1213.699951 149.070801 6431.350098 154.661804 3619.860107 154.678894 4886.410156 155.082993 1468.530029 163.110794 1105.949951 165.069702 1401.099976 167.081604 14775.830078 174.091095 673.630005 195.076401 2050.659912 END IONS BEGIN IONS TITLE=CCMSLIB00013936662 PEPMASS=1002.52 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Microcystin-LY_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16+,29-25+/t30-,31-,32-,33+,38-,39+,40-,41-,42-,44+/m0/s1 INCHIAUX=SIGQAYSWORHPPH-WSTSHCHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936662 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936662 SCANS=2881 84.044197 36588.390625 86.096199 194644.171875 91.054001 69316.101562 103.054001 46753.921875 105.069702 57253.019531 107.085297 234044.375 124.1119 44450.949219 127.086403 216578.390625 131.085403 28728.980469 135.080307 365881.375 135.116592 181600.984375 136.0755 199501.078125 138.054794 51072.0 143.085403 26697.369141 155.081406 175997.28125 157.133408 29235.259766 163.111603 284719.25 167.081604 56143.71875 195.076294 91718.609375 209.130402 31902.230469 213.086899 364376.03125 218.153793 36810.441406 226.158905 41123.640625 237.123306 31536.630859 237.163696 67985.640625 243.134003 27480.240234 246.148895 67801.632812 247.107803 32884.488281 258.185211 103117.359375 265.118408 267451.84375 265.158112 61814.550781 268.16571 82513.9375 282.185303 33305.460938 293.11319 104654.789062 297.184906 27725.869141 310.139893 133288.0 329.185913 27626.300781 347.196594 65060.828125 375.191406 342919.78125 397.208099 135757.796875 406.197388 27047.529297 423.223785 71639.789062 446.228302 152490.359375 449.239685 42052.28125 477.236298 86562.578125 494.260712 133491.640625 509.263885 73245.46875 532.276184 46067.121094 559.304016 75098.773438 560.271484 138685.53125 577.297791 54705.730469 580.301208 53436.738281 850.431519 52026.191406 868.441711 72558.25 984.502625 27332.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013936663 PEPMASS=1025.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LW; Biotoxin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1 INCHIAUX=CJIASZBWXIFQMU-LNXRSHCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936663 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936663 SCANS=2882 52.917099 11183.389648 52.918301 13424.099609 52.9193 35463.0 52.920502 2626.550049 86.096199 1854.819946 135.080307 14158.110352 154.661194 7813.209961 154.679092 7702.529785 163.111603 26605.0 195.076508 10943.209961 213.087402 16436.080078 258.185486 44644.011719 265.158997 6666.740234 288.134705 13150.30957 297.186096 3324.949951 333.155792 18445.039062 375.191986 27664.240234 446.234314 18149.240234 509.265015 6976.669922 517.276794 22040.740234 559.313477 2585.340088 583.282776 4432.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013936664 PEPMASS=1025.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LW; Biotoxin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1 INCHIAUX=CJIASZBWXIFQMU-LNXRSHCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936664 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936664 SCANS=2883 52.918201 6316.720215 52.919601 4281.709961 56.049301 5059.839844 84.044098 14956.259766 86.0961 57246.808594 91.0541 7350.629883 105.069603 5638.709961 107.085297 35518.75 124.111702 10501.599609 127.086403 24826.589844 131.085403 5058.689941 135.0802 102662.179688 135.116592 30915.400391 138.054703 10017.25 143.085495 6826.27002 154.679901 6515.640137 155.081406 38726.410156 157.060501 6870.140137 157.133194 8889.799805 159.091599 39377.820312 161.095795 5331.370117 163.111603 79782.28125 185.128799 5493.620117 187.086594 5724.200195 195.076294 15207.730469 204.113007 6909.509766 209.130798 5344.220215 213.086899 73060.5 218.153793 7543.319824 226.158997 6478.819824 237.123199 6099.330078 237.163696 14352.330078 246.148895 12894.009766 258.185089 14060.669922 265.15921 9712.820312 268.16571 12981.959961 270.123505 5823.040039 288.134308 35181.871094 298.118591 4861.649902 316.129303 13519.839844 333.155609 5832.22998 375.191193 14034.379883 397.207886 8070.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936665 PEPMASS=1025.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LW; Biotoxin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1 INCHIAUX=CJIASZBWXIFQMU-LNXRSHCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936665 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936665 SCANS=2884 52.917099 8963.719727 52.9188 27528.0 52.919998 8027.330078 56.049198 26224.310547 79.054001 9917.25 82.064903 7189.109863 84.044098 31291.550781 86.0961 59166.269531 91.053902 34852.96875 93.069603 20102.029297 99.0914 8686.290039 103.054001 41833.941406 105.069603 46012.660156 107.085297 127815.492188 117.069702 19823.880859 127.086403 121077.203125 130.065002 14992.419922 131.085297 9822.549805 132.080597 18368.570312 135.080307 100963.9375 135.116699 67078.242188 138.054794 15249.730469 145.100998 7085.959961 155.081604 28179.519531 157.060806 18929.089844 158.083694 10246.639648 159.091599 66680.046875 163.111694 22238.029297 167.081604 31111.970703 169.076004 13219.509766 187.0867 8330.629883 195.076599 13758.709961 213.087204 32524.810547 END IONS BEGIN IONS TITLE=CCMSLIB00013936666 PEPMASS=1025.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LW; Biotoxin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1 INCHIAUX=CJIASZBWXIFQMU-LNXRSHCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936666 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936666 SCANS=2885 52.917999 18904.039062 52.919102 16275.259766 56.049198 63486.699219 77.0383 8423.919922 79.054001 27186.199219 82.064903 16079.879883 84.044098 22964.580078 86.096199 19015.210938 91.054001 85719.59375 93.069603 24513.269531 95.048897 25508.339844 99.0914 12110.410156 103.054001 126989.890625 105.069603 71413.3125 107.085297 89001.289062 109.064598 10816.660156 115.054001 22423.320312 117.069603 18957.849609 121.075798 8535.950195 127.086403 62007.898438 130.065002 24641.240234 131.085403 7653.339844 132.080597 38302.550781 135.080307 19160.880859 135.116699 9129.19043 142.065002 9811.959961 144.080399 6680.72998 158.083893 6828.439941 159.091599 28271.589844 167.081604 14933.290039 169.076004 11476.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013936667 PEPMASS=1025.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Microcystin-LW; Biotoxin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1 INCHIAUX=CJIASZBWXIFQMU-LNXRSHCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936667 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936667 SCANS=2886 84.044197 70443.617188 86.096199 186120.265625 91.0541 59548.109375 103.054001 50723.980469 105.069702 60303.710938 107.085403 233237.890625 124.1119 41478.660156 127.086403 222603.375 130.065201 30806.349609 131.085403 29000.400391 132.080597 28131.089844 135.080307 394190.9375 135.116699 188435.59375 138.054794 53991.921875 143.085297 26924.060547 155.081406 180428.4375 157.060699 61904.300781 157.133499 32636.099609 159.091599 201813.40625 163.111603 285641.28125 167.081604 58195.21875 187.086502 45568.230469 195.076401 92522.203125 209.130493 33998.289062 213.087006 365949.25 218.1539 39958.839844 226.159103 46002.671875 237.123398 29990.050781 237.163803 73591.242188 246.148895 66116.289062 258.185303 121781.648438 265.158997 63436.820312 268.165802 74887.070312 270.12381 56101.78125 282.185394 26674.759766 288.134399 293158.40625 292.154999 30402.119141 297.184998 28346.609375 298.118805 46784.21875 299.102814 27358.800781 315.144989 28301.820312 316.129303 137741.046875 329.186096 28314.419922 333.155914 143457.265625 347.196686 67027.898438 375.191589 353095.34375 397.208191 182054.546875 401.218201 26188.880859 429.213898 36888.859375 446.232208 233813.59375 472.255096 70301.898438 477.238708 44405.769531 499.266205 28775.980469 500.250488 86913.789062 509.264099 78410.6875 517.276672 176705.15625 555.292175 66498.953125 559.312073 73261.132812 580.301086 63266.011719 582.302795 43342.238281 583.287415 203836.828125 600.313171 59027.519531 693.382385 26557.189453 873.447876 53830.589844 874.434021 50046.988281 891.457581 73223.523438 1007.517883 35129.390625 1025.526978 26970.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013936668 PEPMASS=1025.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LW; Biotoxin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1 INCHIAUX=CJIASZBWXIFQMU-LNXRSHCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936668 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936668 SCANS=2887 40.236401 856.72998 40.388599 672.609985 40.512699 953.109985 40.9132 764.52002 42.1413 835.900024 42.5989 868.650024 44.0495 2485.949951 44.646702 902.799988 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3009.879883 170.080994 1009.969971 171.080093 2690.23999 171.116592 6299.680176 173.0961 8497.379883 175.330902 944.940002 176.540894 1020.400024 178.123306 1028.469971 178.605301 1273.27002 181.100906 3649.01001 181.133698 4755.189941 185.071793 3132.169922 185.107605 3655.070068 185.128204 4517.430176 187.086304 47892.160156 187.108597 3115.27002 188.070602 5140.549805 188.143402 1168.890015 190.122894 5686.890137 193.138 1023.51001 194.165405 1228.369995 195.076294 47292.578125 195.116898 10104.519531 196.060196 6044.129883 197.130005 976.52002 204.113098 7239.490234 205.098099 2717.909912 209.130096 25898.830078 211.070908 1238.410034 213.086807 227576.34375 215.080902 3248.77002 218.1539 18162.929688 223.107895 2621.27002 225.101395 1412.640015 226.158905 22585.599609 231.076096 2379.75 234.935104 982.799988 237.122406 3234.909912 237.163803 28028.400391 239.065903 9927.339844 242.129105 4093.300049 243.110306 4106.160156 243.1353 8253.179688 246.148407 20468.580078 246.235794 940.359985 247.890198 927.409973 253.096603 4387.319824 257.317413 911.48999 258.18631 4362.890137 258.571503 1016.950012 259.068909 972.75 259.180695 1234.699951 265.15921 7389.779785 268.165405 5035.060059 269.110413 1089.0 270.09201 972.52002 270.123688 20698.179688 271.107513 5675.759766 282.182007 1076.859985 288.134003 52849.0 293.41391 922.869995 298.118195 9858.280273 299.102814 1056.089966 305.931885 1075.430054 316.128815 2892.600098 317.671814 946.469971 331.595398 1060.670044 343.494293 1092.609985 347.199707 1153.880005 375.19281 4851.77002 377.283386 944.679993 381.444885 1051.569946 382.860413 1038.060059 402.715515 1051.859985 421.940887 962.72998 425.742706 868.179993 443.466705 1078.160034 464.301086 1120.339966 506.953888 1091.52002 566.241394 1617.930054 571.331909 1137.660034 588.727478 1005.27002 596.192078 1163.209961 612.644287 1017.830017 620.743774 1169.660034 639.589783 1041.280029 671.561707 1177.920044 683.822388 1124.329956 716.86438 1091.619995 792.666687 1100.869995 797.66748 1013.73999 856.86731 1127.430054 987.552185 975.809998 END IONS BEGIN IONS TITLE=CCMSLIB00013936669 PEPMASS=1025.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Microcystin-LW; Biotoxin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O INCHI=InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1 INCHIAUX=CJIASZBWXIFQMU-LNXRSHCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936669 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936669 SCANS=2888 40.8503 802.349976 41.038502 5957.990234 41.269402 844.75 41.346298 747.549988 41.723099 923.190002 42.033699 972.97998 43.017601 724.859985 43.054001 2168.969971 43.0634 757.070007 43.692902 743.919983 44.0494 10526.259766 44.5443 714.169983 44.6614 664.609985 44.902599 753.409973 44.912201 732.039978 46.898102 765.190002 47.518501 838.869995 47.739399 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843.47998 963.434998 812.390015 1006.400818 903.059998 END IONS BEGIN IONS TITLE=CCMSLIB00013936670 PEPMASS=398.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solanidine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 INCHI=InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 INCHIAUX=JVKYZPBMZPJNAJ-OQFNDJACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936670 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936670 SCANS=2889 52.916302 2551.52002 52.9174 27172.810547 52.919498 30638.960938 52.921398 2618.47998 149.022995 23074.300781 154.661896 4030.550049 154.676804 2932.870117 398.341797 3897045.0 399.344788 46763.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013936671 PEPMASS=398.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solanidine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 INCHI=InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 INCHIAUX=JVKYZPBMZPJNAJ-OQFNDJACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936671 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936671 SCANS=2890 52.916599 2848.030029 52.9184 8450.75 52.919998 3176.580078 98.096001 8287.30957 149.022903 20035.029297 154.6772 2987.179932 398.341888 2542068.75 399.345001 33716.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013936672 PEPMASS=398.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solanidine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 INCHI=InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 INCHIAUX=JVKYZPBMZPJNAJ-OQFNDJACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936672 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936672 SCANS=2891 52.917702 12824.969727 52.919201 16741.099609 81.069397 5525.680176 98.095901 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SPECTRUMID=CCMSLIB00013936673 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936673 SCANS=2892 52.917801 6743.540039 52.918701 10506.280273 52.9198 10255.94043 55.053902 19502.839844 56.049099 53112.179688 67.053802 29463.0 69.069397 26019.419922 70.064598 20236.0 79.053703 19248.099609 81.069397 85117.820312 83.085098 5284.859863 84.0802 24421.630859 91.053703 12900.25 93.069298 29959.449219 95.084999 30500.210938 98.095901 2270993.75 99.099297 5281.439941 105.069397 24149.759766 107.084999 40011.660156 109.1007 55019.761719 117.069298 8073.609863 119.084999 21485.220703 121.1007 32129.220703 126.127197 132151.421875 131.085007 22347.849609 133.100693 48587.839844 135.116394 9349.009766 143.085098 13456.179688 145.100693 39485.980469 147.116302 40336.078125 149.022903 14501.530273 150.127304 13727.839844 157.100693 65479.839844 159.116302 56517.75 161.132004 6997.220215 171.116394 15471.780273 173.132004 11129.549805 175.111298 18535.919922 183.116302 7257.990234 185.132202 9278.280273 195.995895 5455.450195 197.132095 11989.730469 204.174606 5267.490234 206.189804 9823.290039 211.147705 10613.209961 253.194702 26027.869141 327.291687 8808.530273 382.310791 15378.429688 383.318207 6660.910156 398.34201 1110352.625 399.344788 14708.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013936674 PEPMASS=398.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solanidine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 INCHI=InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 INCHIAUX=JVKYZPBMZPJNAJ-OQFNDJACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936674 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936674 SCANS=2893 41.0383 13542.799805 44.049099 15820.469727 52.917702 17985.699219 52.919701 12973.019531 55.053799 80099.773438 56.049099 211419.5 58.064701 9834.740234 67.053802 95473.34375 69.069397 72893.203125 70.064697 64080.730469 79.053703 84644.828125 81.069397 261028.015625 83.085098 9245.169922 84.080299 71033.648438 91.053703 65474.960938 93.069397 85310.648438 95.085098 63069.851562 96.080299 13760.410156 98.096001 3134855.5 105.069397 94198.203125 107.084999 79508.75 109.1007 72954.257812 117.069397 33935.878906 119.085098 51693.710938 121.1007 45668.550781 126.127197 141221.046875 129.069397 20240.960938 131.085098 55504.710938 133.100693 83079.296875 135.116394 11662.799805 136.111496 9909.400391 142.077194 15269.290039 143.085098 32317.339844 145.1008 70761.710938 147.116394 53038.46875 150.127304 35199.328125 152.142899 10964.55957 155.085205 10631.509766 157.1008 102325.289062 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INCHIAUX=JVKYZPBMZPJNAJ-OQFNDJACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936675 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936675 SCANS=2894 41.0383 23760.099609 42.0336 10755.490234 44.049198 24165.869141 52.917999 18700.570312 52.919498 13058.139648 53.0383 14047.610352 55.053902 135061.015625 56.049099 344589.125 56.052399 10650.240234 65.0382 11960.240234 67.053902 117678.617188 69.069504 86198.671875 70.064796 88123.53125 77.0382 15669.620117 79.053802 157852.984375 81.069504 322495.59375 82.064697 10763.040039 84.080399 73643.820312 91.053802 134924.546875 93.069504 95979.75 95.048798 26160.130859 95.085197 52616.949219 96.080399 22400.609375 98.0961 2016107.375 105.069504 145534.484375 107.085197 60618.0 109.1008 33698.398438 115.053902 10929.450195 117.069504 49099.210938 119.085197 59316.628906 121.100899 22473.929688 126.127403 56475.269531 128.061798 15767.379883 129.069504 38977.199219 130.077301 12303.639648 131.085205 62771.390625 133.1008 54542.828125 136.111801 18838.949219 141.069504 11081.209961 142.077393 33905.03125 143.085205 37136.019531 144.093002 12852.589844 145.100906 50397.359375 147.116592 26407.419922 150.127396 28965.460938 155.085297 14891.570312 157.100906 61450.148438 159.116501 36689.191406 169.100906 12830.120117 171.116592 13479.259766 204.1745 10531.790039 206.190094 37326.738281 382.311005 20572.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013936676 PEPMASS=398.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Solanidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 INCHI=InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 INCHIAUX=JVKYZPBMZPJNAJ-OQFNDJACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936676 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936676 SCANS=2895 55.053799 59481.03125 56.049 147940.3125 67.053802 54389.660156 69.069397 39133.050781 70.064598 41802.289062 79.053703 94188.8125 81.069397 152883.03125 84.0802 34165.058594 91.053703 95190.28125 93.069298 43015.050781 95.084999 27549.599609 98.095901 1447269.5 105.069397 80808.789062 107.084999 32713.949219 109.1007 29553.199219 119.084999 30031.849609 126.127197 64211.210938 131.085098 31702.349609 133.100693 35847.339844 145.100693 29300.519531 147.684494 31370.859375 157.100693 45541.410156 159.116394 34031.730469 382.310791 48163.039062 398.34201 2943200.0 399.345001 37341.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013936677 PEPMASS=416.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tomatidine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936677 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936677 SCANS=2896 52.917599 14448.790039 52.918499 22349.140625 52.919899 9409.679688 273.221008 10681.919922 416.35199 2444810.25 417.355713 40221.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013936678 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tomatidine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936678 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936678 SCANS=2897 52.9175 3770.949951 70.064903 21494.830078 99.080299 3612.72998 107.085503 4682.790039 114.091202 63307.5 121.101196 4822.5 124.112 21817.029297 126.127602 48405.761719 127.111603 5953.649902 135.116699 5915.089844 144.138199 7846.140137 145.101303 4583.27002 147.116898 13554.480469 151.111893 5194.439941 159.116898 7723.049805 161.132401 67506.296875 163.111801 5840.589844 173.132706 4868.689941 255.210602 68178.382812 273.221191 176882.84375 398.341614 82330.921875 416.35199 1318584.0 417.355713 21651.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013936679 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tomatidine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936679 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936679 SCANS=2898 52.9175 11503.919922 52.919498 11535.070312 70.065002 157073.625 81.069702 35869.238281 93.069801 24224.150391 95.085403 37834.210938 96.080704 20407.529297 105.069801 32014.660156 107.085503 82780.203125 109.101097 41898.089844 114.091301 124276.84375 119.085503 27397.019531 121.101097 60760.578125 123.116798 16982.960938 124.112 145629.09375 126.127701 243973.0 127.111702 12135.110352 131.085495 23287.609375 133.101105 56784.410156 135.116806 66087.546875 145.101196 72920.289062 147.116806 173235.703125 149.132507 36489.628906 151.111801 26306.359375 159.116898 112008.070312 161.132507 820687.6875 163.111801 48106.199219 173.132507 66201.726562 175.147995 14658.19043 185.132507 18544.259766 187.148193 17660.089844 199.148102 31803.980469 213.163803 21404.130859 215.179504 19591.970703 227.179306 13072.820312 255.210693 366067.1875 273.221405 252071.46875 398.341492 200868.40625 416.352112 318236.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013936680 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tomatidine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936680 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936680 SCANS=2899 52.917599 11956.070312 52.918999 11908.089844 55.0541 15793.360352 58.064999 14480.44043 67.054001 45508.53125 69.069801 27319.669922 70.064903 253174.140625 79.0541 66120.570312 81.069702 97731.226562 91.0541 58509.039062 93.069801 104510.398438 95.049004 11506.360352 95.085403 112683.320312 96.080704 26862.470703 98.096298 17902.699219 105.069801 191267.234375 107.085403 187928.0 109.101097 79839.710938 114.091301 58149.328125 117.069901 22724.140625 119.085503 118670.960938 121.101097 92830.789062 123.116798 23252.390625 124.112 171839.234375 126.127701 182858.953125 131.085495 56573.078125 133.101105 121188.453125 135.116806 87078.117188 145.101196 134662.703125 147.116806 290488.40625 149.132507 56648.210938 151.111801 17440.359375 157.101105 23258.070312 158.104202 14421.719727 159.116898 194481.984375 161.132507 1303931.0 163.111801 34230.210938 164.143494 19427.699219 171.116898 19284.679688 173.132599 105467.1875 175.148193 17925.160156 185.132507 33572.28125 187.148193 29026.349609 199.148193 51098.589844 213.163803 28703.710938 215.179596 17594.080078 255.2108 165502.09375 273.221588 35389.410156 398.342102 79995.023438 416.352814 12774.55957 END IONS BEGIN IONS TITLE=CCMSLIB00013936681 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tomatidine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936681 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936681 SCANS=2900 55.054001 47073.269531 58.064899 21108.589844 67.053902 112370.921875 69.069603 50185.820312 70.064903 293818.65625 79.054001 176640.625 81.069603 175938.4375 91.054001 187869.203125 93.069603 233557.875 95.048897 33561.839844 95.085297 163251.234375 96.080597 31160.929688 98.096199 20065.759766 105.069702 550393.75 107.085297 214145.765625 109.100998 72447.9375 114.091202 24066.070312 117.069702 54238.839844 119.085403 297896.125 121.100998 74621.890625 124.1119 119442.5 126.127602 90175.570312 131.085403 96681.90625 133.101105 151756.0 135.116806 53555.988281 143.085205 25847.769531 145.101196 133044.171875 147.116806 221492.90625 149.132599 36134.359375 150.127701 23287.779297 157.101105 34915.710938 159.116898 159527.203125 161.132507 943073.875 164.143402 23734.869141 171.116898 20644.890625 173.132599 66562.96875 185.132507 26595.710938 199.148407 34378.648438 255.211105 24296.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013936682 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tomatidine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936682 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936682 SCANS=2901 41.038399 29997.980469 52.917702 18018.759766 55.053902 82536.226562 58.0648 21843.25 67.053902 157240.6875 69.069603 54629.300781 70.064796 280015.65625 77.0383 33996.75 79.053902 266868.125 80.049202 19998.609375 81.069603 213370.65625 82.064796 19452.039062 91.053902 355377.3125 93.069603 275390.78125 94.064903 25517.080078 95.048897 75861.070312 95.0728 19938.380859 95.085297 142160.40625 96.080498 28876.650391 105.044502 17130.369141 105.069603 775268.0625 107.085297 156723.25 108.080597 19623.050781 109.100998 36564.160156 117.069702 84620.109375 119.085403 377902.65625 121.100998 39402.5 124.1119 55525.019531 126.127602 35315.320312 129.069702 31242.140625 130.076904 17871.599609 131.085403 102355.289062 133.101105 121570.757812 135.116806 18937.630859 143.0849 35570.121094 144.093094 20308.630859 145.101105 86583.710938 147.116806 94909.03125 148.113007 23367.310547 150.127701 29249.25 157.101105 29845.859375 159.116898 74531.171875 161.132507 357155.1875 173.132599 22337.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013936683 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tomatidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)CN1 INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936683 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936683 SCANS=2902 55.0541 36843.921875 67.0541 90182.5 69.069702 28228.720703 70.065002 215222.34375 77.038399 49202.53125 79.0541 165735.46875 81.069702 128553.367188 91.0541 253292.0 93.069801 152395.40625 95.049004 55316.019531 95.085403 98657.523438 96.080704 25529.919922 105.069801 431418.9375 107.085403 143104.046875 109.101097 51093.261719 114.091301 59764.929688 117.069801 61509.988281 119.085503 211512.40625 121.101097 62537.398438 124.112 118545.710938 126.127701 147113.375 129.069794 26259.179688 131.085495 72903.1875 133.101105 101848.867188 135.116806 53057.488281 145.101105 95452.796875 147.116806 175203.1875 147.687897 26691.880859 149.132507 32500.550781 159.116806 125543.992188 161.132401 799214.6875 163.111694 24469.849609 173.132507 61802.75 199.148193 32407.330078 255.210602 255268.28125 273.221313 196123.515625 398.3414 399361.5625 416.351898 719446.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013936684 PEPMASS=560.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=gamma-Chaconine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 INCHIAUX=IDGKMGZVTKHZDA-OSCYGWHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936684 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936684 SCANS=2903 52.915001 1271.180054 52.917 2880.320068 52.918499 7960.850098 52.919899 1167.51001 52.921001 1013.859985 98.095901 3443.429932 101.138496 1110.949951 154.662003 2923.139893 154.678299 1190.089966 340.193909 1008.380005 560.394104 784370.125 561.397705 47543.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013936685 PEPMASS=560.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=gamma-Chaconine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 INCHIAUX=IDGKMGZVTKHZDA-OSCYGWHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936685 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936685 SCANS=2904 43.017601 7654.040039 52.9174 9619.709961 52.9188 20573.849609 52.919899 6609.25 55.053799 16472.599609 56.049 50895.871094 57.0331 7413.759766 61.028 9741.860352 67.053703 22910.589844 69.032997 25191.140625 69.069397 22563.220703 70.064598 15634.900391 73.027901 10392.259766 79.053802 13509.330078 81.069298 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SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=gamma-Chaconine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 INCHIAUX=IDGKMGZVTKHZDA-OSCYGWHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936686 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936686 SCANS=2905 41.0383 35418.769531 55.053902 144927.203125 56.049099 428479.71875 61.028 33771.460938 67.053802 123361.078125 69.033096 92085.617188 69.069504 107314.703125 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SMILES=[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 INCHIAUX=IDGKMGZVTKHZDA-OSCYGWHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936687 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936687 SCANS=2906 67.053703 57393.011719 69.032997 44558.828125 69.069298 47909.871094 70.064598 53447.390625 73.027901 17277.25 77.038101 13272.519531 79.053703 83757.117188 81.032997 13628.700195 81.069298 208054.671875 84.0802 48202.191406 85.027802 47008.078125 91.053596 60743.101562 93.069298 43780.03125 95.084999 28166.410156 96.080299 15519.44043 97.027802 28379.150391 98.095802 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DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 INCHIAUX=IDGKMGZVTKHZDA-OSCYGWHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936689 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936689 SCANS=2908 40.902 785.52002 41.276501 1245.869995 41.4459 757.799988 41.478802 830.380005 43.070301 766.890015 43.249001 849.590027 43.505199 1435.209961 44.534401 797.099976 45.7033 1561.949951 46.3358 2675.25 46.739601 954.460022 47.361801 937.599976 48.110901 2418.120117 51.2547 954.190002 52.459702 1225.699951 52.917 1976.75 52.917301 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2112546.0 561.39801 130601.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936690 PEPMASS=560.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=gamma-Chaconine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 INCHIAUX=IDGKMGZVTKHZDA-OSCYGWHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936690 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936690 SCANS=2909 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Rasker, Wout Bergkamp" SMILES=C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 INCHI=InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 INCHIAUX=JALVTHFTYRPDMB-HRRTYWNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936696 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936696 SCANS=2915 41.0383 32102.669922 42.0336 14765.879883 44.049198 32139.519531 52.917801 19240.960938 53.0383 18107.890625 55.053902 191841.21875 56.049099 478756.75 58.0648 15181.009766 65.0383 14734.339844 67.053902 164032.8125 69.069504 134649.984375 70.064796 124637.976562 77.0382 30583.289062 79.053902 257046.8125 81.069504 483194.96875 82.064796 14419.530273 83.085197 14116.900391 84.080399 114464.9375 91.053802 193034.4375 93.069504 191502.40625 95.048798 42829.578125 95.085197 112188.742188 96.080399 28801.830078 98.096001 3077869.5 105.069504 253164.625 107.085098 144748.078125 109.1008 55296.300781 117.069504 30519.990234 119.085197 135719.5625 121.1008 44073.46875 126.127403 97997.507812 131.085205 42055.558594 133.1008 61961.480469 135.116501 15546.790039 145.100906 41868.609375 147.116592 57537.269531 159.116501 35510.878906 161.132202 133626.859375 400.357697 22406.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013936697 PEPMASS=400.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Demissidine; Solanin D_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 INCHI=InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 INCHIAUX=JALVTHFTYRPDMB-HRRTYWNUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936697 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936697 SCANS=2916 53.038399 10845.05957 55.054001 87291.609375 56.049198 215259.0625 65.0383 14385.94043 67.054001 80696.648438 69.069603 62372.578125 70.064903 61985.378906 77.0383 45771.488281 79.053902 156225.21875 81.069603 232175.015625 82.065002 12556.650391 84.080498 49260.839844 91.054001 141106.515625 93.069603 87536.921875 95.048897 34471.371094 95.085297 54098.589844 96.080597 16420.449219 98.096199 2054747.75 105.044601 11382.589844 105.069603 132397.515625 107.085297 75240.421875 109.100998 37291.390625 117.069603 19846.060547 119.085297 60870.679688 121.100998 26697.980469 126.127502 96040.070312 131.085297 21673.449219 133.100998 32079.009766 135.116592 15312.55957 145.100906 25377.199219 147.116699 41864.21875 147.667694 13128.019531 147.674606 8894.959961 147.679001 9925.629883 147.684601 17842.640625 147.689606 19086.679688 147.695404 11756.139648 147.700302 9885.120117 147.705902 9665.849609 149.132294 10293.639648 159.116699 26415.640625 161.132294 131902.078125 173.132294 11773.429688 255.210602 12979.320312 400.3573 4326930.5 401.360809 56401.050781 402.340393 8717.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013936698 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solasodine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2 INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 INCHIAUX=KWVISVAMQJWJSZ-VKROHFNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936698 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936698 SCANS=2917 40.284801 449.679993 40.807201 589.099976 41.200401 233.070007 41.535301 333.130005 41.706501 366.130005 41.879101 446.829987 42.7612 424.5 42.817902 391.519989 42.935501 219.75 43.095798 412.890015 43.644199 344.279999 43.8722 415.75 43.909801 355.220001 45.675301 349.230011 49.9324 335.130005 50.180099 429.690002 52.916401 2716.870117 52.9175 381.570007 52.918201 26570.869141 52.919899 10795.839844 53.275101 333.149994 53.334099 306.899994 58.2001 350.950012 58.839401 321.23999 59.036499 325.269989 59.7024 416.980011 65.298698 412.040009 65.344498 414.959991 67.447197 369.75 68.131699 448.410004 69.417397 559.400024 70.3843 301.109985 71.065002 447.549988 71.711998 331.369995 71.874199 406.369995 72.467201 462.480011 72.534698 478.799988 73.210297 319.0 74.216202 243.119995 76.578697 231.279999 81.0177 613.429993 84.180397 311.23999 86.095901 1185.939941 89.059502 654.460022 91.004997 452.079987 91.691597 501.049988 95.585098 592.429993 98.032799 222.630005 100.823196 554.419983 101.008698 228.910004 105.124702 328.529999 106.191002 487.429993 114.091103 2554.840088 116.470299 210.729996 126.972298 414.950012 128.732101 516.859985 129.125 347.459991 137.154404 534.809998 139.575394 209.729996 140.2509 360.679993 142.024094 366.850006 142.1754 373.670013 145.159393 252.009995 147.064407 197.570007 147.100998 682.099976 151.563095 642.200012 154.662506 3801.790039 154.676895 2761.959961 159.137894 444.329987 159.857697 645.539978 169.896393 396.910004 170.723495 433.959991 183.720306 498.950012 191.345795 466.640015 196.646301 384.25 197.596405 760.940002 198.006393 465.619995 200.421295 366.820007 201.188797 331.540009 205.143494 371.01001 215.660995 251.809998 219.323898 350.549988 222.165695 351.369995 232.888199 445.720001 252.497894 441.929993 253.195099 2350.649902 253.404694 348.230011 255.217896 437.850006 268.748993 357.549988 271.205414 10463.240234 271.306213 452.190002 272.053314 245.589996 284.660309 430.440002 294.39621 451.850006 294.995087 600.030029 304.067993 356.940002 321.055786 454.109985 323.241211 415.660004 336.855713 767.01001 336.908813 615.700012 367.043915 443.720001 370.749786 790.690002 371.44989 392.779999 396.326111 2364.899902 399.855988 464.720001 414.3367 1897279.25 415.340302 23795.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013936699 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solasodine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2 INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 INCHIAUX=KWVISVAMQJWJSZ-VKROHFNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936699 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936699 SCANS=2918 45.033199 312.179993 52.916901 1628.73999 52.918098 5636.5 52.919201 5175.120117 52.920502 1547.449951 57.033401 274.529999 58.064999 670.98999 67.054199 382.630005 69.069801 724.580017 70.064903 25662.039062 70.069397 203.470001 81.069702 3740.23999 83.085602 249.380005 86.0961 1498.410034 89.059303 2419.050049 93.07 856.25 95.085403 2330.399902 96.080597 4452.740234 97.064697 806.73999 98.096397 654.409973 99.0802 4401.870117 103.038696 1293.839966 105.069901 652.039978 107.085403 13434.209961 109.100998 17314.449219 114.091103 67337.476562 119.085403 2505.23999 121.100998 23126.990234 123.0812 188.669998 123.116898 1134.180054 124.1119 18500.279297 125.096397 749.190002 126.127602 39504.789062 127.111603 7628.490234 131.085495 3277.620117 133.100998 8810.580078 135.116699 3250.610107 137.096207 489.730011 143.085495 3496.26001 144.138199 7583.310059 145.101105 7417.379883 147.116699 18798.740234 149.095993 2332.110107 149.132401 1077.51001 151.111694 7893.629883 154.663193 1878.369995 154.677597 1950.329956 157.100998 28671.070312 159.116699 17098.970703 161.096298 267.779999 161.132797 1154.01001 163.111603 2772.909912 165.127304 521.940002 168.138397 403.75 169.101395 313.589996 171.116806 8855.0 173.132599 3348.399902 175.111603 12457.410156 177.127304 1650.319946 183.116898 1326.560059 185.132507 1855.819946 187.147705 331.890015 197.132401 6147.330078 197.338699 182.979996 199.147598 535.030029 211.148102 3616.5 213.163895 1374.290039 215.143494 193.5 225.163895 2509.030029 251.179398 213.820007 253.168396 535.789978 253.195206 94122.8125 271.205688 120600.273438 272.209595 530.460022 315.957886 183.389999 396.326385 63781.460938 397.3125 1608.23999 412.251312 333.410004 414.336792 914804.0 415.340302 11416.349609 416.439606 269.089996 END IONS BEGIN IONS TITLE=CCMSLIB00013936700 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solasodine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2 INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 INCHIAUX=KWVISVAMQJWJSZ-VKROHFNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936700 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936700 SCANS=2919 52.9174 7675.72998 52.918499 13001.55957 52.919701 8376.179688 58.064999 7591.919922 67.0541 16638.339844 69.069801 10860.55957 70.065002 151349.9375 79.0541 9112.759766 81.069702 37612.230469 86.096298 5948.649902 91.054298 7043.200195 93.069801 25457.039062 95.085403 33650.160156 96.080704 19247.400391 97.064697 7447.589844 98.096298 8897.099609 99.0802 7191.0 105.069801 17747.660156 107.085403 78754.648438 109.101097 116610.59375 114.091301 103984.328125 117.069901 5451.759766 119.085503 29898.990234 121.101097 131862.15625 123.116798 13863.620117 124.112 99152.570312 126.127701 162587.03125 127.111702 12320.030273 131.085495 38991.789062 133.101105 98015.601562 135.116806 25421.869141 143.085495 31321.220703 145.101196 72568.296875 147.116806 138517.9375 149.0961 15129.240234 149.132507 6977.459961 151.111694 34745.75 157.101196 234927.625 159.116806 136663.46875 161.132507 13000.490234 163.111694 17947.830078 169.101196 7780.700195 171.116898 59113.949219 173.132507 28529.609375 175.111694 93490.46875 177.127502 13471.129883 183.116898 20549.679688 185.132507 20797.269531 187.148102 5582.339844 197.132507 44099.460938 199.148193 6336.580078 211.148193 37464.0 213.163895 18343.390625 224.156296 6977.169922 225.163803 18564.019531 253.195297 325113.0625 271.205902 119568.023438 396.326111 128984.070312 414.336792 196893.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013936701 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solasodine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2 INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 INCHIAUX=KWVISVAMQJWJSZ-VKROHFNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936701 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936701 SCANS=2920 41.038502 7099.390137 52.917801 15959.030273 52.919498 13659.110352 55.0541 16524.869141 57.033298 8878.900391 58.064999 15109.370117 67.054001 68562.851562 69.069702 23418.480469 70.064903 253141.125 79.054001 48571.808594 81.069702 91008.460938 83.085403 7992.680176 86.096199 11651.389648 91.0541 46044.921875 93.069702 95556.570312 95.049004 10182.110352 95.085297 85572.710938 96.080597 25528.099609 97.064598 10653.730469 98.0961 24105.279297 105.069702 81272.578125 107.085403 122541.71875 109.064598 6227.799805 109.100998 135899.65625 114.091202 50777.019531 117.069702 25904.679688 119.085403 68166.960938 121.100998 152832.0625 123.116699 14024.570312 124.1119 109883.546875 126.127602 115795.382812 129.069794 25125.380859 131.085403 91444.609375 133.100998 183027.046875 135.116699 29863.269531 141.069794 7519.620117 142.077698 20352.800781 143.085495 63007.898438 145.101105 135353.890625 147.116806 192743.25 149.095993 9600.570312 150.127502 11655.129883 151.111694 21865.089844 155.085495 19344.960938 157.101105 393932.40625 159.116806 219775.3125 161.132507 16023.339844 163.111694 12779.160156 164.143402 11634.820312 169.101196 24591.539062 171.116806 80683.390625 173.132507 40438.660156 175.111694 87536.601562 177.127396 8235.780273 183.116806 41479.898438 185.132507 38146.671875 187.148102 7544.379883 197.132507 64851.179688 199.1483 11036.30957 211.148193 58023.320312 212.155899 6268.279785 213.163895 17706.939453 224.155899 16430.509766 225.163803 24553.25 238.171707 11922.169922 253.195297 166903.15625 271.205994 20052.630859 396.326508 45055.230469 414.336609 10882.44043 END IONS BEGIN IONS TITLE=CCMSLIB00013936702 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solasodine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2 INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 INCHIAUX=KWVISVAMQJWJSZ-VKROHFNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936702 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936702 SCANS=2921 41.038502 15390.980469 43.0541 10201.509766 52.917801 15375.389648 52.919498 13661.919922 55.054001 37678.78125 57.033298 10869.030273 58.064999 19700.939453 67.054001 119239.796875 69.069702 28763.099609 70.064903 277550.9375 77.038498 8584.209961 79.054001 107455.40625 81.069702 120158.546875 82.065002 7935.620117 86.096298 12276.099609 91.054001 135008.625 93.069702 157419.8125 94.065002 8095.839844 95.049004 24740.339844 95.072899 8918.089844 95.085403 100661.03125 96.080597 25396.970703 97.064697 7710.939941 98.0961 27162.460938 105.069702 189072.484375 107.085403 108130.023438 109.064697 8848.379883 109.101097 79748.507812 114.091301 19581.890625 115.054298 9518.860352 117.069801 61148.351562 119.085403 90391.3125 121.101097 93401.890625 124.112 63253.5 126.127701 49263.191406 128.062103 18204.480469 129.069794 69266.34375 130.077606 11375.530273 131.085495 125084.421875 133.101105 164492.640625 135.116806 14429.650391 141.069901 20242.330078 142.077698 92438.609375 143.085602 81176.296875 144.093399 18020.769531 145.101196 122084.34375 147.116806 138246.984375 150.127701 18720.089844 155.085602 37484.441406 156.093399 10708.150391 157.101196 333087.34375 159.116898 160670.03125 161.132599 7719.430176 162.127808 8509.990234 164.143494 12785.009766 169.101303 40889.101562 171.116898 56689.011719 173.132599 25649.070312 175.111801 28438.179688 181.101303 8188.97998 182.109207 11885.69043 183.117004 47169.75 185.132599 29395.560547 196.124893 11281.679688 197.132706 45000.320312 199.148193 7604.439941 209.132797 11691.849609 211.1483 35343.429688 223.148499 11938.299805 224.156403 12787.219727 225.164093 12307.570312 238.171997 10962.540039 253.195694 30892.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013936703 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solasodine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2 INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 INCHIAUX=KWVISVAMQJWJSZ-VKROHFNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936703 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936703 SCANS=2922 41.0383 26943.140625 43.054001 15968.099609 52.9184 13902.80957 52.919701 9621.070312 55.053902 61378.53125 57.033199 11283.400391 58.0648 22020.029297 65.0383 12944.469727 67.053902 149730.859375 69.069504 27846.029297 70.064796 278495.6875 77.0382 21844.779297 79.053902 158453.40625 80.049103 11885.94043 81.069504 119601.929688 82.064796 10802.179688 86.0961 10418.099609 91.053902 252803.96875 93.069504 163083.171875 94.064796 15707.219727 95.048798 50110.378906 95.072701 10382.839844 95.085197 79761.742188 96.080498 22155.369141 98.096001 20000.400391 103.053902 11476.639648 105.044403 11529.25 105.069603 285114.8125 107.085197 70872.039062 108.080498 11170.25 109.064598 11494.540039 109.100899 36796.199219 114.091103 8792.540039 115.054001 27039.400391 116.061798 12154.55957 117.069603 88286.117188 119.085197 96551.09375 121.100899 40269.011719 122.096199 8282.950195 124.111801 29300.839844 126.127502 18411.400391 128.061905 52452.058594 129.069702 117107.34375 130.077499 26846.539062 131.085297 127630.960938 133.100906 104589.953125 141.069702 48770.148438 142.077499 180091.75 143.085297 77458.929688 144.093201 31141.460938 145.100998 77908.953125 147.116699 70736.40625 148.111893 9259.019531 150.127502 19043.130859 154.077499 9081.169922 155.085403 50800.96875 156.093201 18233.179688 157.100998 184938.90625 159.116699 74274.257812 162.127701 9167.070312 167.085403 16239.990234 168.093307 14057.330078 169.101105 42864.851562 171.116806 30147.070312 173.132401 9789.049805 181.101105 19273.460938 182.108994 13765.389648 183.116806 38735.441406 185.132401 13158.610352 195.116806 8834.610352 196.124695 11186.360352 197.132507 25685.929688 209.132599 14621.790039 211.1483 12761.879883 223.148193 14647.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013936704 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Solasodine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2 INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 INCHIAUX=KWVISVAMQJWJSZ-VKROHFNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936704 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936704 SCANS=2923 55.0541 28860.720703 58.064999 13324.05957 65.038498 12823.540039 67.0541 90144.46875 69.069702 19578.619141 70.065002 226032.453125 77.038498 30267.699219 79.0541 103148.8125 81.069702 87843.15625 91.0541 179777.046875 93.069801 104987.453125 94.065002 10744.769531 95.049004 37230.789062 95.085403 68189.296875 96.080704 23287.699219 98.0961 18566.509766 103.054199 11661.55957 105.069801 181541.265625 107.085403 93304.476562 109.101097 92599.257812 114.091301 57776.410156 115.054199 33167.898438 116.061996 11505.700195 117.069801 57869.558594 119.085503 77542.46875 121.101097 107340.96875 124.112 80509.640625 126.127701 99673.273438 128.061996 50643.980469 129.069794 82367.976562 130.077606 16342.160156 131.085495 95108.296875 133.101105 133441.171875 135.116806 18925.160156 141.069794 57205.039062 142.077698 101973.25 143.085495 66486.25 144.093307 13208.950195 145.101196 100312.6875 147.116806 137486.3125 147.669006 20994.279297 147.684204 42636.699219 147.695999 28960.580078 147.707993 16810.849609 150.127701 13342.860352 151.111694 17533.199219 155.085495 36311.800781 157.101105 285813.8125 159.116806 150398.09375 167.085602 15218.969727 169.101196 30252.890625 171.116898 59933.898438 173.132507 27187.630859 175.111694 60786.691406 181.101303 13517.55957 183.116898 40365.371094 185.132507 27746.189453 197.132507 51670.101562 211.148193 44806.011719 213.163895 14845.879883 224.156097 12916.530273 225.163895 20282.849609 253.195297 255535.5625 271.205811 100379.882812 396.326294 267748.3125 414.336792 489796.625 END IONS BEGIN IONS TITLE=CCMSLIB00013936705 PEPMASS=722.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Khasianine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CN1)O2)OC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(C)C([H])(O)C([H])(O)C2([H])O)C([H])(O)C1([H])O INCHI=InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20?,22+,23-,24+,25+,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1 INCHIAUX=KRQDMAXNTWLTDZ-KCNAIUQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936705 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936705 SCANS=2924 45.720501 863.070007 45.765099 480.559998 52.7281 698.619995 52.917301 22590.279297 52.918999 25820.769531 52.920399 9814.679688 53.303501 1099.189941 56.399502 640.01001 60.743999 1120.140015 64.777603 1006.890015 76.075104 603.320007 81.262497 898.469971 85.846001 972.859985 90.594704 926.200012 93.9608 963.909973 103.390404 972.679993 114.093803 672.799988 115.303299 901.0 118.669899 475.160004 122.1036 596.429993 123.062202 487.100006 125.826103 857.109985 126.854301 1011.619995 152.462601 1077.709961 154.661896 1465.23999 154.678604 3253.25 156.310806 593.119995 163.725204 1033.819946 170.893997 940.309998 173.922607 479.140015 203.628799 1122.930054 203.928497 493.959991 206.4888 579.419983 211.358307 782.440002 219.422104 1003.02002 228.575607 614.059998 234.818604 601.849976 258.988007 484.890015 280.332397 515.659973 424.086395 1001.960022 427.757111 520.890015 435.327911 1059.089966 459.188599 1134.439941 547.387207 548.190002 548.707275 873.52002 590.080322 558.619995 637.217224 711.349976 722.447388 106288.703125 723.452087 11044.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013936706 PEPMASS=722.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Khasianine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CN1)O2)OC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(C)C([H])(O)C([H])(O)C2([H])O)C([H])(O)C1([H])O INCHI=InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20?,22+,23-,24+,25+,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1 INCHIAUX=KRQDMAXNTWLTDZ-KCNAIUQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936706 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936706 SCANS=2925 52.916801 4372.77002 52.918499 14644.820312 52.919998 5910.439941 57.033199 5779.27002 70.064697 19265.359375 71.048698 30673.259766 75.043602 3705.919922 81.069504 2460.419922 83.048798 2278.199951 85.027901 89494.1875 87.043602 1993.959961 96.080299 2372.399902 99.080101 2621.820068 107.085098 4875.339844 109.1008 8740.400391 111.043602 3856.840088 114.090897 66735.75 121.1007 5396.299805 124.111603 7540.97998 126.127296 14591.05957 127.038498 3852.51001 127.111397 10915.509766 129.054199 66851.828125 131.085297 2820.530029 133.1008 4262.709961 143.085098 3291.800049 144.137894 10333.450195 145.049301 2671.47998 145.100998 2377.02002 147.064804 16153.679688 147.116394 8312.990234 151.111298 3143.629883 154.661301 2003.369995 154.678894 1966.630005 157.1008 17208.769531 159.116394 4830.529785 171.116592 3810.850098 197.132599 2235.51001 253.195099 65274.550781 254.1978 1878.900024 271.205688 15768.509766 396.327789 1732.040039 414.335693 1663.800049 722.449097 4435.430176 END IONS BEGIN IONS TITLE=CCMSLIB00013936707 PEPMASS=722.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Khasianine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CN1)O2)OC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(C)C([H])(O)C([H])(O)C2([H])O)C([H])(O)C1([H])O INCHI=InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20?,22+,23-,24+,25+,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1 INCHIAUX=KRQDMAXNTWLTDZ-KCNAIUQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936707 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936707 SCANS=2926 52.9174 14697.139648 52.9189 10988.629883 52.9198 14669.280273 57.033199 38188.488281 67.053902 10449.820312 69.069603 7291.790039 70.064796 95501.039062 71.048798 199036.125 75.043701 15945.469727 79.053902 7184.620117 81.069504 26417.369141 83.048798 17507.259766 85.028 359550.375 87.043701 11528.110352 93.069504 13444.349609 95.085197 13854.660156 96.080399 12356.049805 97.028099 8384.610352 105.069504 13971.889648 107.085197 33122.730469 109.100899 53705.570312 111.043701 16176.80957 114.091003 83572.101562 119.085197 13242.469727 121.100899 35391.769531 123.1166 10573.019531 124.111801 65660.429688 126.127403 110511.820312 127.038696 9282.990234 127.111504 13119.320312 129.054306 120422.140625 131.085205 22342.900391 133.100906 46854.449219 135.116501 8845.5 143.085297 20907.439453 145.100906 28607.380859 147.064896 11184.740234 147.116592 63657.019531 149.132202 8645.519531 157.100906 123525.359375 159.116501 45505.011719 161.132202 9944.299805 171.116592 24266.169922 173.132202 12931.549805 183.116501 9175.629883 185.132202 8618.530273 197.132294 16171.530273 211.147995 11619.360352 213.163696 7649.040039 225.163605 7594.220215 253.195099 99814.65625 271.205902 7904.899902 END IONS BEGIN IONS TITLE=CCMSLIB00013936708 PEPMASS=722.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Khasianine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CN1)O2)OC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(C)C([H])(O)C([H])(O)C2([H])O)C([H])(O)C1([H])O INCHI=InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20?,22+,23-,24+,25+,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1 INCHIAUX=KRQDMAXNTWLTDZ-KCNAIUQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936708 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936708 SCANS=2927 41.0383 12060.950195 43.017601 9609.849609 43.054001 8740.299805 45.033199 12231.959961 52.917099 8331.879883 52.918301 14539.620117 52.919701 11912.049805 53.0383 5760.779785 55.053902 16391.119141 57.033199 57351.5 58.0648 7879.97998 67.053902 29346.710938 69.033096 11353.160156 69.069504 10140.969727 70.064796 123874.0625 71.012398 7272.129883 71.048798 228945.953125 73.028099 9114.849609 75.043701 14416.459961 79.053902 24828.300781 81.069504 45245.308594 83.048798 24957.019531 85.028099 321053.125 87.0438 11672.839844 91.053902 29679.349609 93.069603 31727.109375 95.048798 8640.299805 95.085197 23264.390625 96.080498 13019.030273 97.028198 11120.30957 98.0961 13707.530273 99.0438 8164.689941 105.069603 42943.71875 107.085297 40160.089844 109.100998 42646.519531 111.0439 18828.339844 114.091103 40978.558594 117.069702 14226.19043 119.085297 23161.25 121.100998 30486.570312 123.1166 7386.77002 124.1119 56704.601562 126.127602 71716.40625 127.038696 6496.169922 129.054504 28067.730469 129.069794 16066.049805 131.085403 33548.070312 133.100998 57775.171875 135.116699 6644.0 142.077606 14312.610352 143.085495 26990.580078 145.101105 38802.550781 147.116806 65392.808594 155.085602 7596.700195 157.101196 125821.140625 159.116898 54372.011719 161.132507 6696.609863 169.101303 9058.509766 171.117004 23833.730469 173.132599 13158.700195 183.117004 14240.820312 185.132599 10290.969727 197.132797 17236.230469 211.148499 12014.55957 253.195801 25492.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013936709 PEPMASS=722.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Khasianine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CN1)O2)OC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(C)C([H])(O)C([H])(O)C2([H])O)C([H])(O)C1([H])O INCHI=InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20?,22+,23-,24+,25+,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1 INCHIAUX=KRQDMAXNTWLTDZ-KCNAIUQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936709 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936709 SCANS=2928 41.0383 19534.240234 43.017601 13814.820312 43.054001 13321.379883 45.033199 17527.080078 52.917301 8273.69043 52.918701 13816.80957 52.919899 6999.790039 53.0383 9428.459961 55.053902 26050.300781 57.033199 63565.949219 58.0648 10304.160156 67.053902 41777.238281 69.033203 12154.240234 69.069603 12751.400391 70.064796 146996.875 71.012398 8186.77002 71.048798 183525.5 73.028099 7422.720215 75.043701 9799.919922 79.053902 42011.039062 81.069603 48111.339844 83.048798 22206.730469 85.028099 221743.953125 87.0438 8150.069824 91.053902 61837.398438 93.069603 40937.398438 95.048897 15396.269531 95.085197 21391.75 96.080498 12426.240234 97.028198 9063.929688 98.0961 16857.820312 105.069603 75887.453125 107.085297 30946.660156 109.100899 21702.789062 111.0438 10186.429688 114.091103 29684.029297 117.069702 22809.009766 119.085297 27419.810547 121.100998 17843.519531 124.1119 27451.509766 126.127602 29604.169922 128.061905 11298.55957 129.069702 30721.490234 131.085403 37759.359375 133.100998 40835.941406 141.069794 10009.540039 142.077606 40408.5 143.085403 27657.359375 145.101105 32164.75 147.116806 41226.28125 147.674698 6971.689941 147.685303 13761.450195 147.695602 9608.700195 155.085495 12811.480469 157.101105 83014.539062 159.116898 33790.28125 169.101196 10959.620117 171.116898 13764.280273 183.117004 13525.849609 197.132706 10017.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013936710 PEPMASS=722.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Khasianine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CN1)O2)OC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(C)C([H])(O)C([H])(O)C2([H])O)C([H])(O)C1([H])O INCHI=InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20?,22+,23-,24+,25+,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1 INCHIAUX=KRQDMAXNTWLTDZ-KCNAIUQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936710 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936710 SCANS=2929 41.0383 35621.121094 43.017601 23969.810547 43.054001 24281.880859 45.033199 28769.640625 52.9174 14808.459961 52.919102 21728.890625 53.0383 16915.650391 55.053902 45996.558594 57.033199 84161.078125 58.0648 16535.380859 67.053902 61091.800781 69.033096 18147.089844 69.069504 16231.820312 70.064796 212345.453125 71.012398 13439.330078 71.048798 192924.84375 79.053802 72262.367188 81.069504 58623.941406 83.048798 23325.509766 85.028 193644.453125 91.053802 119516.382812 93.069504 54193.800781 94.064697 12521.910156 95.048798 33714.011719 95.085197 23111.439453 96.080399 14811.459961 105.069504 127871.929688 107.085098 24663.449219 109.100899 13209.959961 114.091003 27864.810547 115.053902 16308.320312 117.069504 37680.859375 119.085197 39402.578125 121.100899 13284.360352 124.111702 17070.359375 126.127403 16379.910156 128.061798 30846.179688 129.069504 60155.921875 131.085205 46052.269531 133.1008 33916.300781 141.069595 24849.769531 142.077393 86796.703125 143.085098 31273.919922 145.100906 27570.029297 147.116592 28471.509766 155.085297 22230.169922 157.100906 57107.808594 159.116501 20386.640625 169.100998 14112.360352 183.116592 13159.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013936711 PEPMASS=722.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Khasianine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CN1)O2)OC1([H])OC([H])(CO)C([H])(OC2([H])OC([H])(C)C([H])(O)C([H])(O)C2([H])O)C([H])(O)C1([H])O INCHI=InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20?,22+,23-,24+,25+,26+,27?,28+,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39-/m1/s1 INCHIAUX=KRQDMAXNTWLTDZ-KCNAIUQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936711 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936711 SCANS=2930 69.033302 12348.099609 70.064903 136235.921875 71.048897 252762.453125 75.0439 17814.599609 79.054001 36920.988281 81.069603 57029.859375 83.048897 31293.140625 85.028198 489664.25 87.0439 15913.049805 91.054001 52869.898438 93.069702 44337.71875 95.049004 13348.259766 95.085297 32033.109375 96.080597 20912.820312 97.028198 16484.570312 105.069702 75184.476562 107.085403 60403.679688 109.100998 77656.671875 111.0439 28762.130859 114.091202 129997.117188 117.069702 24003.810547 119.085403 37502.058594 121.100998 53566.128906 123.116699 15779.200195 124.1119 104047.703125 126.127602 165400.09375 127.038902 15013.179688 127.111702 19077.789062 128.061996 11600.330078 129.054504 156264.625 129.069702 30381.369141 131.085403 57269.171875 133.100998 87985.226562 135.116699 13446.0 141.069794 11825.070312 142.077606 35240.691406 143.085403 47516.871094 145.101105 61154.449219 147.065094 23381.0 147.116699 107712.15625 147.667892 13703.870117 147.677704 15071.769531 147.6819 13064.089844 147.688904 29240.080078 147.693298 12570.959961 147.699707 15085.099609 155.085495 15692.299805 157.101105 213955.421875 159.116699 86306.359375 161.132401 14016.69043 169.101196 16005.870117 171.116699 43055.121094 173.132507 22618.650391 183.116806 25568.330078 185.132507 17763.320312 197.132401 32348.900391 211.148193 25479.0 213.163895 12126.080078 225.163498 15771.950195 253.195297 235387.203125 271.205811 34000.921875 378.315704 22367.710938 396.326508 38696.578125 558.378784 35738.089844 704.436401 553240.3125 705.438599 63232.238281 722.446289 3600844.0 723.449829 421815.0 END IONS BEGIN IONS TITLE=CCMSLIB00013936712 PEPMASS=404.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapoleiferin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@](O)(CC=C)CC(S[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=NOS(O)(=O)=O INCHI=InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1 INCHIAUX=ZEGLQSKFSKZGRO-RELRXRRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936712 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936712 SCANS=2931 52.917301 8541.610352 52.918201 10063.129883 52.918999 4888.609863 52.919701 5978.609863 52.9202 1866.939941 67.053902 3536.969971 71.989899 3546.01001 85.028099 7110.220215 120.011002 6166.669922 127.038696 6394.529785 144.047501 68553.921875 145.049301 4760.580078 154.663498 1816.790039 154.677597 1961.339966 160.078903 2586.350098 162.044006 1221.390015 162.058105 303202.25 163.061707 339.470001 242.034195 539.929993 END IONS BEGIN IONS TITLE=CCMSLIB00013936713 PEPMASS=404.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapoleiferin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@](O)(CC=C)CC(S[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=NOS(O)(=O)=O INCHI=InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1 INCHIAUX=ZEGLQSKFSKZGRO-RELRXRRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936713 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936713 SCANS=2932 52.916199 1419.829956 52.917099 1948.709961 52.918098 4503.97998 52.919201 5723.669922 52.920101 1082.319946 52.921001 1697.48999 67.053902 22214.699219 69.032898 459.299988 71.989799 42982.75 73.028099 695.940002 85.028 24110.859375 92.049202 750.099976 93.056099 355.829987 99.043701 709.789978 109.028198 1395.469971 110.059898 760.849976 120.011002 11341.379883 127.038597 9195.570312 144.035995 1477.680054 144.047302 137556.390625 145.049606 1676.189941 154.662598 1320.810059 154.677094 2402.310059 160.0784 2480.199951 162.044601 788.97998 162.057907 82847.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013936714 PEPMASS=404.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapoleiferin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@](O)(CC=C)CC(S[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=NOS(O)(=O)=O INCHI=InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1 INCHIAUX=ZEGLQSKFSKZGRO-RELRXRRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936714 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936714 SCANS=2933 52.9175 10225.509766 52.918701 10681.709961 52.9198 9520.089844 55.017502 960.559998 65.038101 1320.069946 67.053802 30231.359375 69.033096 4828.47998 71.989799 91665.84375 73.028 1034.75 81.032997 1166.069946 85.028 28480.849609 92.049004 2354.129883 93.057198 1071.619995 96.080597 956.72998 109.028099 1160.280029 110.0597 3154.090088 120.011101 2904.830078 127.038696 2328.73999 144.035904 1011.97998 144.047302 73519.898438 154.662903 2325.040039 154.677307 1281.160034 162.057999 5175.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013936715 PEPMASS=404.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapoleiferin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@](O)(CC=C)CC(S[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=NOS(O)(=O)=O INCHI=InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1 INCHIAUX=ZEGLQSKFSKZGRO-RELRXRRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936715 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936715 SCANS=2934 52.917 5240.029785 52.918201 10157.339844 52.919201 11988.070312 52.920101 3225.47998 55.017601 1379.719971 57.033298 693.559998 65.0383 4535.149902 67.053802 27747.910156 69.033203 8364.769531 71.989799 100622.382812 73.028 1008.73999 81.033096 1957.069946 85.028 22448.849609 92.049103 2340.530029 93.056801 1126.290039 109.027802 408.329987 110.059601 1785.130005 111.0261 721.619995 144.047394 15265.459961 154.662796 1892.75 154.678207 1409.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013936716 PEPMASS=404.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapoleiferin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@](O)(CC=C)CC(S[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=NOS(O)(=O)=O INCHI=InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1 INCHIAUX=ZEGLQSKFSKZGRO-RELRXRRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936716 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936716 SCANS=2935 41.0383 1485.359985 45.033199 616.309998 52.9174 11287.669922 52.918701 11610.650391 52.919899 8013.209961 53.0383 1219.0 55.017502 1603.060059 57.033199 1670.160034 65.0382 10025.549805 67.053802 25558.439453 69.033096 10582.759766 69.069801 359.73999 71.989799 86168.242188 81.033096 3141.320068 85.028 13313.900391 92.049004 915.030029 93.0569 1953.040039 154.663406 1320.219971 154.677994 2511.929932 END IONS BEGIN IONS TITLE=CCMSLIB00013936717 PEPMASS=404.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapoleiferin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@](O)(CC=C)CC(S[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=NOS(O)(=O)=O INCHI=InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1 INCHIAUX=ZEGLQSKFSKZGRO-RELRXRRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936717 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936717 SCANS=2936 41.038399 1202.180054 43.017502 1236.26001 44.979099 879.630005 52.917198 10566.769531 52.918499 8482.610352 52.919601 13149.200195 53.0383 1363.469971 55.017601 1407.280029 57.0331 519.960022 65.0382 10843.169922 67.053802 20230.400391 69.033096 8376.660156 71.989799 70362.75 81.033203 1517.310059 85.028099 4564.120117 154.662399 1391.609985 154.676895 1518.77002 406.842285 392.649994 END IONS BEGIN IONS TITLE=CCMSLIB00013936718 PEPMASS=404.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Gluconapoleiferin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@](O)(CC=C)CC(S[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=NOS(O)(=O)=O INCHI=InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1 INCHIAUX=ZEGLQSKFSKZGRO-RELRXRRDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936718 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936718 SCANS=2937 65.0382 5194.939941 67.053802 20930.089844 69.033096 5251.660156 71.989799 76372.328125 81.033096 883.5 85.028 13453.070312 92.049004 740.97998 93.0569 658.190002 110.059898 484.980011 144.047302 28105.730469 147.664001 9571.169922 147.671204 18084.179688 147.676102 1877.050049 147.681305 27772.789062 147.6866 4069.540039 147.690399 32633.410156 147.694397 516.469971 147.700104 22968.880859 147.709595 15375.30957 147.718796 570.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936719 PEPMASS=465.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxyglucobrassicin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1 INCHIAUX=CSMYCLLHRFFFLG-IRHMCKRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936719 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936719 SCANS=2938 52.917599 10176.780273 52.918301 6999.220215 52.9189 8383.30957 52.919601 2992.399902 52.9202 4428.049805 146.059692 23963.759766 154.661606 2779.179932 223.053299 176699.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013936720 PEPMASS=465.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxyglucobrassicin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1 INCHIAUX=CSMYCLLHRFFFLG-IRHMCKRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936720 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936720 SCANS=2939 52.916698 2727.439941 52.917702 5144.549805 52.9184 2275.73999 52.9189 5769.700195 52.919701 3372.340088 52.920502 2682.439941 85.028 1373.170044 146.059601 97389.359375 154.677704 2987.389893 172.062897 9352.990234 190.031799 9167.019531 223.053299 78955.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013936721 PEPMASS=465.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxyglucobrassicin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1 INCHIAUX=CSMYCLLHRFFFLG-IRHMCKRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936721 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936721 SCANS=2940 52.916801 5143.77002 52.917702 12070.870117 52.9184 4026.399902 52.919399 8827.179688 52.9202 5586.080078 85.028 4971.290039 133.051895 12342.30957 146.059601 123871.570312 154.662399 2093.25 171.054901 13875.0 172.062698 17922.289062 190.031906 17607.339844 206.050705 3005.629883 223.053406 7821.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013936722 PEPMASS=465.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxyglucobrassicin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1 INCHIAUX=CSMYCLLHRFFFLG-IRHMCKRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936722 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936722 SCANS=2941 52.917 4638.879883 52.9179 14153.780273 52.9188 6368.439941 52.919601 6394.189941 52.920601 3086.909912 85.028099 4765.27002 133.051895 23175.939453 146.059601 116223.671875 154.662003 2856.139893 171.054993 13443.25 172.062897 14605.509766 189.023697 8094.600098 190.031494 11670.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013936723 PEPMASS=465.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxyglucobrassicin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1 INCHIAUX=CSMYCLLHRFFFLG-IRHMCKRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936723 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936723 SCANS=2942 52.917198 7909.790039 52.918301 7005.740234 52.9193 5536.660156 52.919998 3615.620117 85.027802 1537.920044 118.064796 10454.129883 133.051804 21528.640625 146.059601 98684.992188 147.668198 2961.179932 147.676193 6980.509766 147.684601 7002.319824 147.689102 7569.5 147.697495 6833.040039 147.707703 6280.620117 171.054901 11741.849609 172.063004 4030.409912 189.024094 5897.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013936724 PEPMASS=465.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Hydroxyglucobrassicin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1 INCHIAUX=CSMYCLLHRFFFLG-IRHMCKRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936724 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936724 SCANS=2943 52.917301 10570.759766 52.9184 14434.69043 52.919998 9115.80957 91.053902 6257.779785 105.056602 2236.52002 117.056702 3313.75 118.064598 21789.560547 133.051804 23056.820312 145.051605 3326.459961 146.059601 79978.351562 154.660904 3032.820068 171.055099 5302.609863 189.024094 2434.429932 END IONS BEGIN IONS TITLE=CCMSLIB00013936725 PEPMASS=465.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4-Hydroxyglucobrassicin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O INCHI=InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1 INCHIAUX=CSMYCLLHRFFFLG-IRHMCKRBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936725 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936725 SCANS=2944 118.064697 16074.589844 133.051697 19939.660156 146.059601 118292.03125 147.661804 2907.139893 147.667297 14124.30957 147.675095 21004.689453 147.682098 18730.869141 147.687607 27439.119141 147.693207 12589.299805 147.697495 17048.089844 147.705597 19428.210938 171.054794 14366.679688 172.062607 10797.089844 189.023697 5507.549805 190.031494 13372.360352 223.052795 3658.360107 END IONS BEGIN IONS TITLE=CCMSLIB00013936726 PEPMASS=410.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucotropaeolin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=QQGLQYQXUKHWPX-BXLHIMNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936726 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936726 SCANS=2945 52.917 4675.169922 52.917801 7386.839844 52.9184 633.609985 52.9189 6572.589844 52.919601 10009.889648 52.920101 1225.079956 85.028 9574.860352 91.053902 16938.300781 127.038696 11370.290039 145.049393 6601.069824 154.6633 3002.75 154.676804 881.669983 168.032196 1529.829956 168.047501 367098.53125 185.042007 13256.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936727 PEPMASS=410.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucotropaeolin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=QQGLQYQXUKHWPX-BXLHIMNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936727 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936727 SCANS=2946 52.916801 1441.410034 52.9174 2455.330078 52.918201 3541.830078 52.9188 4909.040039 52.919601 2143.189941 52.920101 2040.810059 52.9212 578.469971 73.028099 1237.26001 85.028 28760.630859 91.048302 1154.359985 91.053802 99787.46875 99.0439 1910.930054 127.038597 10414.150391 134.059692 26689.320312 145.049301 2907.040039 154.662506 2342.699951 154.677307 1979.780029 168.032898 588.650024 168.047394 202013.5 185.041702 8378.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013936728 PEPMASS=410.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucotropaeolin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=QQGLQYQXUKHWPX-BXLHIMNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936728 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936728 SCANS=2947 52.916901 1508.01001 52.917599 9295.709961 52.918701 12005.469727 52.919701 6790.549805 52.920502 1032.150024 55.017502 1245.369995 69.033096 2979.73999 73.028099 1526.959961 81.033096 2050.800049 85.028 31676.439453 91.048401 813.190002 91.053802 178907.40625 99.043503 1649.170044 106.064796 491.890015 127.038803 3050.919922 134.059601 55931.910156 143.018097 706.23999 154.663498 2536.01001 154.677002 1302.430054 168.047394 55607.300781 185.041504 1423.819946 END IONS BEGIN IONS TITLE=CCMSLIB00013936729 PEPMASS=410.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucotropaeolin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=QQGLQYQXUKHWPX-BXLHIMNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936729 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936729 SCANS=2948 52.917 2242.189941 52.917702 9544.719727 52.919102 13110.919922 52.9198 4717.279785 52.920601 1161.660034 55.017601 1430.800049 57.033199 867.98999 69.033096 7718.02002 73.028 1295.660034 81.033203 2955.610107 85.028 22971.359375 91.048302 2228.25 91.053802 220415.90625 91.060699 476.720001 106.065102 729.669983 116.049301 533.409973 117.0569 1440.469971 134.059601 31386.369141 154.663406 888.219971 154.677094 2289.719971 168.047302 4102.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013936730 PEPMASS=410.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucotropaeolin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=QQGLQYQXUKHWPX-BXLHIMNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936730 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936730 SCANS=2949 43.0177 536.539978 52.917099 6940.669922 52.918098 9988.120117 52.9193 13406.820312 52.9202 1301.959961 53.0383 1074.52002 55.017502 1165.839966 57.033199 1128.160034 65.038101 761.23999 69.033096 8832.490234 79.054001 862.23999 81.033096 2610.530029 85.028 12821.290039 91.048302 1809.22998 91.053802 228321.390625 106.065002 1091.160034 117.056999 3154.790039 134.059799 6805.240234 154.662704 3106.409912 154.677704 1199.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013936731 PEPMASS=410.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucotropaeolin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=QQGLQYQXUKHWPX-BXLHIMNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936731 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936731 SCANS=2950 45.033298 758.51001 52.917198 9519.959961 52.918098 2061.560059 52.918999 10148.299805 52.9198 9235.830078 53.0383 1354.51001 55.017601 1622.5 57.033199 763.179993 65.0382 5542.600098 69.033096 7570.02002 81.033203 1118.01001 85.028 4832.160156 91.0485 1284.650024 91.053703 214773.40625 91.060699 564.809998 117.0569 3489.530029 154.662506 1658.579956 154.6772 1285.430054 END IONS BEGIN IONS TITLE=CCMSLIB00013936732 PEPMASS=410.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Glucotropaeolin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=QQGLQYQXUKHWPX-BXLHIMNRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936732 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936732 SCANS=2951 65.0382 4129.220215 69.033096 5053.77002 81.033203 1711.089966 85.028 14106.980469 91.048401 1782.060059 91.053802 197191.921875 117.057098 3270.899902 134.059692 23501.679688 147.662598 4862.689941 147.667801 17122.300781 147.676895 24646.210938 147.686798 44925.390625 147.6922 1801.410034 147.697098 30268.529297 147.707199 19877.929688 147.714203 2906.780029 168.047302 17969.900391 END IONS BEGIN IONS TITLE=CCMSLIB00013936733 PEPMASS=424.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconasturtiin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CCC2=CC=CC=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1 INCHIAUX=CKIJIGYDFNXSET-LFHLZQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936733 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936733 SCANS=2952 52.917099 5209.189941 52.917599 5779.930176 52.918201 4902.330078 52.9189 7847.580078 52.919899 8727.650391 85.028 28359.099609 91.054802 3030.149902 99.0438 795.710022 105.069504 46529.679688 127.038803 27877.410156 130.065002 13754.200195 145.049393 19717.150391 149.041306 788.190002 154.663101 1490.77002 154.678207 2332.669922 164.052795 1399.300049 182.063293 786121.625 183.066299 1423.25 360.106293 1234.089966 END IONS BEGIN IONS TITLE=CCMSLIB00013936734 PEPMASS=424.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconasturtiin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CCC2=CC=CC=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1 INCHIAUX=CKIJIGYDFNXSET-LFHLZQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936734 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936734 SCANS=2953 52.917099 5385.529785 52.917801 5411.509766 52.918598 2357.060059 52.919601 3542.72998 52.9202 3702.01001 55.017601 2390.780029 69.033096 2416.47998 70.994698 1202.160034 73.028099 5043.709961 81.033096 1023.070007 85.028 64874.910156 91.0541 7997.839844 97.028198 2029.459961 99.043701 7057.859863 103.053902 2935.040039 105.062698 2979.669922 105.069504 213813.765625 109.028198 6529.549805 127.038597 30500.259766 130.064804 120070.648438 145.049194 9662.419922 149.041702 24381.910156 154.663193 1457.839966 154.677399 1647.619995 164.052704 6759.879883 182.063202 354225.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013936735 PEPMASS=424.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconasturtiin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CCC2=CC=CC=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1 INCHIAUX=CKIJIGYDFNXSET-LFHLZQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936735 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936735 SCANS=2954 52.917099 7276.669922 52.9184 9678.25 52.919399 12082.0 55.017502 4768.97998 69.033096 14529.540039 73.028 6533.450195 81.033096 9873.469727 85.028 68357.28125 91.053802 50201.660156 97.028 4125.799805 99.043701 7096.27002 103.053802 28599.929688 105.069397 262126.265625 109.028 6395.52002 115.053902 8461.169922 127.038597 12459.759766 130.064697 229616.375 149.041595 27295.390625 182.063004 61499.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013936736 PEPMASS=424.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconasturtiin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CCC2=CC=CC=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1 INCHIAUX=CKIJIGYDFNXSET-LFHLZQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936736 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936736 SCANS=2955 52.9174 10134.620117 52.9189 15686.280273 52.919899 6616.790039 55.017601 8775.509766 57.033199 5332.009766 69.033096 23345.169922 73.028 5539.069824 79.053902 8101.189941 81.033203 13815.929688 85.027901 56687.070312 91.053802 127337.6875 103.053802 84222.078125 105.069397 184766.625 109.028 3840.399902 115.053802 19792.839844 130.064697 188722.234375 149.041702 7962.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013936737 PEPMASS=424.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconasturtiin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CCC2=CC=CC=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1 INCHIAUX=CKIJIGYDFNXSET-LFHLZQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936737 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936737 SCANS=2956 43.017601 3905.860107 45.033298 3985.419922 52.917301 4943.140137 52.918201 9894.790039 52.919201 11065.429688 53.038399 3994.52002 55.017601 5980.220215 57.033199 6528.080078 69.033096 26349.349609 79.053802 19466.730469 81.033203 11183.969727 85.028 34995.730469 91.053802 199303.546875 95.048798 9828.700195 103.053802 127951.390625 105.069504 95565.40625 115.053802 18619.259766 130.064697 95644.976562 END IONS BEGIN IONS TITLE=CCMSLIB00013936738 PEPMASS=424.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconasturtiin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CCC2=CC=CC=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1 INCHIAUX=CKIJIGYDFNXSET-LFHLZQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936738 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936738 SCANS=2957 43.017601 3467.530029 45.033298 3753.02002 52.917198 8805.240234 52.918598 11590.570312 52.919701 10100.44043 53.0383 7512.160156 55.017502 6625.0 57.033199 5909.830078 65.0383 6019.580078 69.033096 24965.439453 77.0383 6085.700195 79.053802 22246.300781 81.033203 8248.330078 85.028 20165.820312 91.053802 240283.84375 95.048798 26029.730469 103.047096 3511.080078 103.053802 131141.453125 104.049103 2967.570068 105.044296 4930.779785 105.069504 41554.941406 115.053802 15036.910156 130.064697 38189.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013936739 PEPMASS=424.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Gluconasturtiin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CCC2=CC=CC=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1 INCHIAUX=CKIJIGYDFNXSET-LFHLZQBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936739 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936739 SCANS=2958 65.0383 6501.77002 69.033203 17135.150391 77.0383 11243.94043 79.053802 11355.820312 81.033203 6873.890137 85.028 41356.359375 91.053802 164113.90625 95.048698 17975.769531 103.053802 85106.242188 105.069504 148473.28125 115.053902 14621.69043 130.064697 138070.9375 147.666306 17637.140625 147.675598 24800.939453 147.686096 48811.351562 147.696594 31107.470703 147.706802 22605.490234 149.041702 8059.919922 182.063095 28997.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013936740 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neoglucobrassicin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CC2=CN(OC)C3=CC=CC=C23)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1 INCHIAUX=PKKMITFKYRCCOL-CMZRPVNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936740 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936740 SCANS=2959 52.917801 18169.390625 52.919399 13231.379883 52.920601 687.590027 85.028099 1342.650024 117.0569 1266.109985 127.038696 2386.580078 130.054703 758.820007 130.064804 76891.8125 132.043793 534.25 144.067902 11220.549805 145.049301 1507.459961 147.054901 4047.77002 154.662796 2116.469971 154.677994 2098.219971 160.061401 959.849976 160.075394 148076.25 161.078995 5528.390137 177.047806 17222.849609 189.048096 820.650024 205.042694 16135.030273 206.050507 20196.220703 207.058502 3038.540039 219.059402 446.290009 237.039001 906.890015 237.069199 326322.0 238.072906 1850.069946 279.079315 1674.459961 317.128387 3654.929932 318.131714 6396.200195 319.141113 367.970001 320.147797 1425.660034 331.144104 7901.410156 332.1474 11375.929688 368.103485 1711.650024 399.120605 3004.800049 478.213013 3689.030029 479.216187 27195.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013936741 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neoglucobrassicin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CC2=CN(OC)C3=CC=CC=C23)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1 INCHIAUX=PKKMITFKYRCCOL-CMZRPVNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936741 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936741 SCANS=2960 52.916199 3005.72998 52.9175 7692.660156 52.918499 8874.389648 52.919701 6286.259766 52.920799 3402.709961 85.028 15757.459961 117.0569 8389.620117 127.038696 7139.600098 130.064697 101358.132812 132.043594 1633.660034 144.067795 10026.959961 145.0495 3471.800049 147.054901 11430.339844 147.067703 7186.700195 154.662598 3014.360107 154.678101 2144.969971 160.021194 1157.52002 160.075607 395226.125 161.078995 18543.630859 172.076004 866.179993 177.048096 2550.310059 186.078705 9301.980469 189.047806 14316.780273 202.085999 2213.939941 204.048004 11189.419922 205.042801 6632.799805 206.050507 41309.269531 219.059204 2544.399902 220.066299 2618.389893 237.069702 66724.34375 301.132996 1529.869995 302.137909 1530.670044 317.128296 3538.22998 318.132294 3239.929932 331.145599 25839.269531 332.148987 32456.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013936742 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neoglucobrassicin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CC2=CN(OC)C3=CC=CC=C23)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1 INCHIAUX=PKKMITFKYRCCOL-CMZRPVNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936742 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936742 SCANS=2961 52.917301 7650.899902 52.917999 3883.219971 52.918701 4020.26001 52.9193 12078.400391 52.920101 4584.040039 55.017601 1473.810059 69.033203 3033.030029 73.028099 831.52002 81.033203 842.609985 85.028099 23171.230469 99.043701 1536.540039 109.027802 461.559998 117.0569 16483.039062 127.038696 4090.110107 130.054901 469.350006 130.064697 114296.59375 132.044098 1478.209961 132.080597 10747.009766 143.059906 561.099976 144.067795 5890.879883 145.050797 961.900024 147.054901 12652.200195 147.067703 30101.789062 148.075104 586.780029 154.662399 3020.310059 154.677902 2496.939941 155.060104 1654.26001 156.067505 1039.26001 158.070999 601.960022 160.021194 1387.160034 160.075607 375622.96875 161.0289 621.320007 161.079193 17230.220703 162.037003 3978.580078 172.075897 4606.02002 174.091293 3188.25 179.039597 701.330017 186.078705 13899.629883 188.039093 663.72998 189.047806 28410.009766 192.047806 926.619995 203.039993 5970.279785 204.048004 20848.75 205.042999 815.51001 206.050507 15801.719727 210.091507 481.5 220.067001 3294.080078 237.069794 2299.669922 300.125397 2233.209961 301.097198 731.890015 301.131989 3630.080078 302.101898 2379.639893 302.137512 927.219971 316.121094 10274.419922 317.125885 12781.820312 331.144897 11795.790039 332.148987 14723.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013936743 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neoglucobrassicin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CC2=CN(OC)C3=CC=CC=C23)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1 INCHIAUX=PKKMITFKYRCCOL-CMZRPVNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936743 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936743 SCANS=2962 52.917599 17099.089844 52.918701 4793.509766 52.9198 12689.709961 69.033203 6641.22998 81.033096 2950.02002 85.028 20831.75 117.0569 24025.640625 130.064804 155045.765625 132.044296 9086.0 132.080597 33845.160156 144.067902 3367.790039 145.051895 7131.439941 146.059906 5074.080078 147.054993 9870.030273 147.067703 41955.671875 148.0755 13229.889648 154.661896 3483.360107 154.6772 2331.189941 155.059692 3969.01001 156.067902 8396.709961 158.071304 5707.459961 160.075607 263098.5625 161.079193 10956.330078 162.036804 6532.540039 172.075607 3633.649902 174.091202 2594.330078 186.078705 11242.200195 189.047806 16125.129883 203.0401 13376.620117 204.047897 15116.549805 285.102386 3338.439941 286.107697 5099.779785 301.097504 9850.549805 302.102112 12623.299805 316.120087 10733.410156 317.125305 8471.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013936744 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neoglucobrassicin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CC2=CN(OC)C3=CC=CC=C23)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1 INCHIAUX=PKKMITFKYRCCOL-CMZRPVNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936744 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936744 SCANS=2963 52.917099 2825.219971 52.917801 13387.820312 52.9189 5042.439941 52.919701 8535.849609 69.033203 9987.530273 81.033203 4038.169922 85.028 15287.259766 103.053802 5506.049805 117.0569 40322.070312 130.064804 200627.28125 132.044098 29739.25 132.080505 39097.671875 145.051895 16553.630859 146.059601 8065.359863 147.054993 5174.720215 147.067596 34440.128906 148.075394 20450.25 154.662704 2184.100098 154.678207 2877.25 155.060104 4054.909912 156.067703 11923.870117 158.071198 11374.530273 160.075394 137392.234375 161.078995 3689.5 162.036804 8304.860352 171.055099 7118.049805 173.029205 2752.409912 186.078705 5029.540039 188.016495 3102.969971 189.047699 3149.070068 203.039703 7599.129883 204.048096 3333.909912 273.10141 7611.560059 274.106506 3286.330078 285.10199 5717.009766 286.105988 5039.549805 301.096802 11014.360352 302.101196 9455.320312 316.118591 3879.909912 END IONS BEGIN IONS TITLE=CCMSLIB00013936745 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neoglucobrassicin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CC2=CN(OC)C3=CC=CC=C23)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1 INCHIAUX=PKKMITFKYRCCOL-CMZRPVNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936745 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936745 SCANS=2964 52.9174 10582.5 52.918201 2833.800049 52.918701 10821.599609 52.9198 7937.930176 69.033203 11228.150391 81.033203 3419.969971 85.028099 6998.370117 95.048798 2820.679932 103.053802 24784.529297 104.049103 8044.430176 117.0569 52922.410156 118.064903 4674.810059 128.049301 4988.450195 130.054306 3477.870117 130.064697 222195.578125 131.068695 3493.26001 132.044006 46679.96875 132.080399 26901.220703 145.051895 22697.509766 146.059494 9416.049805 147.067398 18681.740234 148.075195 18754.599609 154.677597 2585.800049 155.060104 4349.109863 156.067795 10284.19043 158.071106 8335.75 160.075302 58391.5 162.036804 3908.800049 171.054901 11128.410156 173.029007 2700.530029 188.016205 8685.599609 257.106201 4223.640137 272.093811 5689.060059 273.099701 11500.150391 274.105194 4629.560059 285.101288 2456.01001 301.095398 6323.060059 302.100403 2542.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013936746 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Neoglucobrassicin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CC2=CN(OC)C3=CC=CC=C23)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1 INCHIAUX=PKKMITFKYRCCOL-CMZRPVNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936746 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936746 SCANS=2965 69.033203 6179.589844 85.028099 15345.150391 103.053902 22235.019531 104.049103 8513.349609 117.056999 46864.300781 130.064804 203691.359375 132.044098 28537.199219 132.080597 23731.560547 145.051895 15054.75 146.059601 7021.879883 147.054901 8668.730469 147.067596 30278.259766 147.664902 11512.160156 147.673294 22649.890625 147.683807 39977.449219 147.694199 30014.509766 147.704605 22703.439453 147.712708 8604.219727 148.0755 14162.280273 156.067703 7701.080078 160.0755 257713.28125 161.079193 9635.580078 186.078598 11539.150391 189.047897 16239.05957 203.039993 9025.0 204.047897 14898.299805 206.050705 9862.459961 272.094299 11487.969727 273.100586 16508.650391 274.106598 7017.470215 285.102112 10778.759766 286.107513 9190.990234 301.096588 22619.390625 302.101898 19844.220703 316.1203 22525.310547 317.125793 21032.019531 331.145111 21158.689453 332.148895 25668.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013936747 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sinalbin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=WWBNBPSEKLOHJU-LPUQOGTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936747 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936747 SCANS=2966 52.9174 7599.310059 52.9184 11519.200195 52.919102 2608.189941 52.919899 7809.040039 85.028297 2232.399902 107.048897 16092.55957 127.038902 2850.780029 154.661804 2453.209961 184.042404 170629.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013936748 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sinalbin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=WWBNBPSEKLOHJU-LPUQOGTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936748 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936748 SCANS=2967 52.916801 4484.339844 52.918098 5434.740234 52.9193 5097.549805 85.027901 8767.469727 107.048798 76827.109375 150.054794 3432.429932 154.663605 3918.840088 184.042404 84709.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013936749 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sinalbin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=WWBNBPSEKLOHJU-LPUQOGTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936749 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936749 SCANS=2968 52.9174 13811.679688 52.9189 6347.609863 52.919998 12858.730469 85.028099 11377.889648 107.048798 132327.046875 154.662292 3663.060059 184.042496 15377.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013936750 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sinalbin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=WWBNBPSEKLOHJU-LPUQOGTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936750 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936750 SCANS=2969 52.917801 7283.299805 52.9189 19290.480469 85.028198 8455.379883 107.041603 2312.060059 107.048798 140834.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013936751 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sinalbin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=WWBNBPSEKLOHJU-LPUQOGTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936751 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936751 SCANS=2970 52.9174 6178.029785 52.918098 8146.560059 52.9189 8313.959961 52.919601 4403.899902 107.041901 2300.689941 107.048798 129197.882812 154.662598 4408.839844 154.676605 2947.360107 END IONS BEGIN IONS TITLE=CCMSLIB00013936752 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sinalbin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=WWBNBPSEKLOHJU-LPUQOGTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936752 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936752 SCANS=2971 52.917301 5442.220215 52.9184 13480.910156 52.919701 10400.320312 85.028 2256.48999 95.048698 3912.659912 107.048798 109878.820312 154.662598 3392.860107 154.676804 2670.389893 END IONS BEGIN IONS TITLE=CCMSLIB00013936753 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sinalbin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC[C@H]1O[C@@H](SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1 INCHIAUX=WWBNBPSEKLOHJU-LPUQOGTASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936753 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936753 SCANS=2972 85.028297 3571.72998 107.048798 123568.390625 147.665298 14341.669922 147.669296 2347.530029 147.674896 20018.939453 147.679199 2856.030029 147.685104 37547.78125 147.690399 10397.830078 147.695496 21785.220703 147.7005 5276.540039 147.705994 16345.030273 147.712296 6551.720215 184.042801 4069.320068 END IONS BEGIN IONS TITLE=CCMSLIB00013936754 PEPMASS=388.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicanapin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIAUX=XMJFVIGTHMOGNZ-URYVQPGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936754 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936754 SCANS=2973 52.916599 678.119995 52.917198 4738.330078 52.917999 5649.890137 52.918598 7025.790039 52.919201 6447.509766 52.919899 5049.080078 69.069504 8750.519531 85.028 21362.310547 127.038597 20864.800781 128.052505 768.789978 130.064804 2829.48999 145.049194 11381.330078 146.050705 3228.290039 146.063004 379539.84375 154.660995 728.659973 154.677994 1697.819946 END IONS BEGIN IONS TITLE=CCMSLIB00013936755 PEPMASS=388.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicanapin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIAUX=XMJFVIGTHMOGNZ-URYVQPGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936755 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936755 SCANS=2974 41.038399 1944.630005 52.915501 494.720001 52.916199 960.719971 52.9174 3847.209961 52.918201 4615.75 52.918999 2331.209961 52.9198 2859.080078 52.920399 1184.170044 55.017601 1944.77002 67.054001 957.200012 69.033096 2084.469971 69.069504 33305.5 71.989799 7937.549805 73.028099 1280.949951 84.080299 622.02002 85.027901 44134.078125 86.005302 944.539978 97.027802 1665.579956 99.043602 2508.310059 109.027901 3150.570068 127.038597 16349.339844 130.064804 5111.580078 145.049301 3080.850098 146.050903 1547.530029 146.063004 213876.9375 154.662796 2042.5 154.677704 1872.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013936756 PEPMASS=388.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicanapin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIAUX=XMJFVIGTHMOGNZ-URYVQPGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936756 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936756 SCANS=2975 41.0383 7432.720215 52.9175 11642.969727 52.918999 13306.759766 52.920101 4964.72998 53.038399 441.190002 55.017502 2714.969971 55.054001 752.840027 57.033298 1387.75 61.027901 872.090027 67.053902 4756.720215 69.033096 6884.450195 69.069504 33721.421875 71.989899 24065.480469 73.028 2973.449951 81.033096 3779.850098 84.080498 619.799988 85.010597 726.380005 85.028 43936.878906 86.005501 2613.290039 91.053802 3822.820068 94.064796 1346.619995 97.028 1840.459961 99.0438 1830.959961 109.028099 2906.330078 112.075798 1345.290039 127.038597 4606.120117 130.064804 5667.310059 146.063004 64215.558594 154.663193 744.830017 154.677902 2201.790039 257.104401 474.109985 265.398712 426.829987 END IONS BEGIN IONS TITLE=CCMSLIB00013936757 PEPMASS=388.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicanapin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIAUX=XMJFVIGTHMOGNZ-URYVQPGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936757 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936757 SCANS=2976 41.0383 10397.450195 45.033298 1326.599976 52.917301 6900.290039 52.918499 13301.400391 52.9198 9099.290039 53.038399 1106.459961 55.017601 3822.899902 55.053902 4779.259766 57.033199 2900.159912 61.028099 1247.900024 67.053902 8419.219727 69.033203 13554.070312 69.069504 16591.140625 71.989899 29345.990234 73.028198 1739.119995 81.033096 5803.100098 85.010201 728.859985 85.028 31589.630859 86.0056 3432.310059 91.053802 5803.560059 97.027901 1201.180054 130.064896 6044.680176 146.063095 9392.660156 154.663193 1676.030029 154.677597 1491.380005 END IONS BEGIN IONS TITLE=CCMSLIB00013936758 PEPMASS=388.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicanapin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIAUX=XMJFVIGTHMOGNZ-URYVQPGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936758 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936758 SCANS=2977 41.038399 9102.089844 43.017601 2378.850098 45.033199 1942.069946 52.917301 10067.370117 52.9193 20536.710938 53.0383 2703.780029 55.017601 2348.050049 55.053902 8374.330078 57.033199 2051.439941 61.028198 809.669983 67.053902 6709.430176 69.033096 14703.540039 69.069603 5597.850098 71.989899 26268.539062 81.033096 4774.069824 85.028 17944.960938 86.005402 2015.609985 91.053902 4833.959961 130.064804 5424.339844 154.663193 2044.709961 154.677002 1764.130005 END IONS BEGIN IONS TITLE=CCMSLIB00013936759 PEPMASS=388.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicanapin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIAUX=XMJFVIGTHMOGNZ-URYVQPGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936759 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936759 SCANS=2978 41.038399 7729.859863 43.017601 2037.719971 45.033298 2468.620117 52.916901 751.75 52.917801 14288.129883 52.919498 13972.299805 53.0382 4189.350098 55.017502 2052.169922 55.053902 9871.69043 57.033199 1700.199951 67.053902 3192.610107 69.033096 12629.230469 69.069504 1241.369995 71.989899 21096.070312 80.049103 1336.900024 81.033203 3138.51001 85.028099 5538.040039 86.005302 697.01001 91.053802 6353.879883 130.064804 3349.830078 154.663193 1580.670044 END IONS BEGIN IONS TITLE=CCMSLIB00013936760 PEPMASS=388.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Glucobrassicanapin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1 INCHIAUX=XMJFVIGTHMOGNZ-URYVQPGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936760 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936760 SCANS=2979 53.038399 1185.430054 55.017601 1736.400024 55.054001 2404.879883 57.033298 986.280029 67.054001 4028.080078 69.033203 7760.939941 69.069504 9514.379883 71.989899 19168.380859 73.028099 775.309998 81.032997 2610.889893 85.028 20315.640625 86.005402 2011.709961 91.053902 6065.919922 130.064697 4460.339844 146.063004 21502.189453 147.662598 5914.540039 147.667297 6251.220215 147.671707 14906.910156 147.676804 8540.080078 147.681793 24740.640625 147.686798 16091.450195 147.692001 24283.539062 147.697296 11784.330078 147.702896 15789.870117 147.707504 6850.109863 147.712097 7148.140137 147.717606 769.539978 END IONS BEGIN IONS TITLE=CCMSLIB00013936761 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxyglucobrassicin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=C1C(OC)=CC=C2)=NOS(O)(=O)=O INCHI=InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIAUX=IIAGSABLXRZUSE-UFRBAHOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936761 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936761 SCANS=2980 52.917099 4763.439941 52.917801 11454.509766 52.918999 9742.429688 52.920101 7073.629883 58.235699 301.839996 85.028198 861.809998 117.0569 619.72998 127.038803 1439.569946 130.054199 283.529999 130.064804 64083.53125 144.067902 9149.860352 145.0495 305.339996 147.054901 3282.540039 154.662796 1405.719971 154.677597 2274.580078 160.060898 471.359985 160.075394 128898.289062 161.078796 4337.810059 177.047806 13561.900391 189.048004 856.609985 205.042694 12928.889648 206.050507 16149.950195 207.058701 1544.719971 219.056503 337.320007 237.041901 838.200012 237.069199 281471.96875 237.095398 259.480011 238.072205 324.950012 279.081299 723.25 317.127899 3811.300049 318.131897 4640.600098 320.147308 1042.160034 331.144501 7174.790039 332.147186 9026.099609 368.103088 1062.910034 399.122009 2792.27002 478.212891 3656.149902 479.216888 22795.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013936762 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxyglucobrassicin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=C1C(OC)=CC=C2)=NOS(O)(=O)=O INCHI=InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIAUX=IIAGSABLXRZUSE-UFRBAHOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936762 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936762 SCANS=2981 52.9161 1114.569946 52.916901 2924.25 52.917801 7371.680176 52.918598 7490.089844 52.919399 4098.970215 52.9203 5307.819824 52.921501 659.690002 85.028099 11161.040039 99.044197 440.75 117.0569 7366.379883 127.038803 5455.700195 130.064804 82704.789062 132.044098 716.640015 144.067902 7521.959961 145.049606 1934.01001 146.059998 474.829987 147.054993 9309.259766 147.067703 6112.259766 154.662796 1753.819946 154.677902 3270.699951 160.020905 551.48999 160.060806 512.73999 160.075607 341006.375 161.079102 15820.530273 172.075302 736.169983 177.048096 2024.939941 186.078796 6948.879883 188.040298 535.109985 189.047897 12960.120117 202.085999 1354.47998 204.048096 9540.049805 205.042999 5230.850098 206.050598 34223.699219 207.057495 520.450012 219.058395 1211.819946 220.066299 2683.219971 237.069702 58187.671875 301.134613 1902.130005 302.139404 742.549988 317.128601 2921.689941 318.132996 3073.77002 319.145111 756.349976 331.145386 21655.320312 332.148895 29942.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013936763 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxyglucobrassicin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=C1C(OC)=CC=C2)=NOS(O)(=O)=O INCHI=InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIAUX=IIAGSABLXRZUSE-UFRBAHOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936763 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936763 SCANS=2982 52.917099 6760.140137 52.918301 14831.400391 52.919601 10753.30957 52.920399 570.559998 69.033203 1333.119995 81.033203 795.630005 85.028 19008.330078 99.043503 646.02002 109.027901 832.01001 117.0569 13899.530273 127.039001 3233.209961 130.054504 979.150024 130.064804 96071.1875 132.044098 1027.72998 132.080597 8578.549805 144.067902 4916.740234 145.051193 1188.01001 147.054901 9424.919922 147.067795 26225.900391 148.075806 1562.030029 154.662704 2054.149902 154.677597 3789.620117 155.059906 890.609985 156.067993 955.650024 160.0215 726.109985 160.075607 333482.5 161.079193 14294.240234 162.036896 2968.530029 172.0755 3150.97998 174.091202 2297.419922 179.039703 1008.97998 186.078796 12109.0 189.047806 23058.710938 192.047699 604.640015 203.0401 5820.189941 204.047897 18573.339844 205.042496 428.809998 206.050598 12345.040039 220.067093 2588.5 237.069595 1421.359985 286.106598 902.340027 300.124695 803.719971 301.097504 1439.380005 301.132294 3792.199951 302.102203 2271.590088 302.138306 783.200012 316.121094 9164.219727 317.126099 11711.429688 331.145111 9997.0 332.148712 12372.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013936764 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxyglucobrassicin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=C1C(OC)=CC=C2)=NOS(O)(=O)=O INCHI=InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIAUX=IIAGSABLXRZUSE-UFRBAHOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936764 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936764 SCANS=2983 52.917099 7897.25 52.918098 7904.189941 52.918999 6528.359863 52.9198 8902.669922 69.033203 4605.160156 81.033096 2742.969971 85.028099 17587.109375 117.0569 20467.779297 130.064804 129449.796875 132.044098 8119.509766 132.080597 29049.810547 144.067795 2484.030029 145.052002 5464.350098 146.059998 4306.089844 147.055099 7833.529785 147.067703 37136.839844 148.075394 9933.530273 154.662094 2488.340088 154.678101 2180.25 155.060104 2353.050049 156.067902 5948.859863 158.071503 3254.800049 160.075607 227460.59375 161.079407 8648.240234 162.036804 5513.450195 171.054703 1572.119995 172.075699 3274.5 174.0914 2131.169922 186.078705 10342.80957 189.047806 12939.209961 203.040207 11285.160156 204.047897 13450.780273 285.1026 2435.030029 286.106995 3744.52002 301.097687 9132.049805 302.102112 10527.55957 316.119904 8699.820312 317.125305 7503.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013936765 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxyglucobrassicin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=C1C(OC)=CC=C2)=NOS(O)(=O)=O INCHI=InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIAUX=IIAGSABLXRZUSE-UFRBAHOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936765 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936765 SCANS=2984 52.917198 7004.290039 52.918201 9021.0 52.9189 7925.640137 52.919601 6012.930176 52.9202 3079.120117 69.033203 7496.950195 81.033096 2246.23999 85.028099 11836.259766 103.053902 3975.899902 117.056999 32381.419922 130.054398 1768.0 130.064804 172133.25 131.068695 1441.170044 132.044098 25936.179688 132.080505 32996.398438 145.051895 14031.040039 146.059601 6142.709961 147.054993 3951.840088 147.067505 30216.720703 148.075394 18934.560547 154.662598 2228.860107 154.677994 2103.550049 155.060104 3169.860107 156.067902 10622.349609 158.071304 9443.0 160.0755 121952.382812 161.079407 3015.310059 162.036804 4963.939941 171.054901 6801.72998 173.029297 1733.219971 186.0784 2855.419922 188.016495 3286.449951 189.048294 2523.639893 203.039795 6470.839844 204.048203 3125.209961 273.101501 6464.240234 274.105988 4276.810059 285.102692 4123.549805 286.105988 4312.549805 301.097107 9820.719727 302.101105 8580.05957 316.117615 2927.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013936766 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxyglucobrassicin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=C1C(OC)=CC=C2)=NOS(O)(=O)=O INCHI=InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIAUX=IIAGSABLXRZUSE-UFRBAHOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936766 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936766 SCANS=2985 52.916901 3181.189941 52.9179 11229.919922 52.918701 4497.919922 52.9193 9676.910156 52.920101 4742.390137 69.033203 7658.02002 81.033203 1891.319946 85.028099 6276.830078 103.053802 21153.609375 104.049103 5816.850098 117.0569 46008.019531 118.064796 1826.849976 128.049194 3539.780029 130.054504 4298.490234 130.064697 190841.234375 131.068604 2101.830078 132.044006 40070.851562 132.080399 21816.900391 145.051895 18467.189453 146.059402 7439.919922 147.067505 17318.669922 148.075302 15657.75 154.662506 1893.920044 154.678207 1979.560059 155.060104 3599.040039 156.067902 8291.099609 158.071106 7935.640137 160.075302 52873.96875 162.036896 2301.840088 171.054901 9031.549805 173.029404 2302.290039 188.016006 6231.029785 257.105988 3204.399902 272.093597 3793.949951 273.100189 10040.910156 274.105713 4075.199951 285.1008 1958.469971 301.095001 5586.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013936767 PEPMASS=479.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4-Methoxyglucobrassicin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=C1C(OC)=CC=C2)=NOS(O)(=O)=O INCHI=InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1 INCHIAUX=IIAGSABLXRZUSE-UFRBAHOGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936767 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936767 SCANS=2986 69.033203 4091.22998 85.028 13556.94043 103.053902 19713.279297 104.049202 6559.029785 117.0569 42867.890625 130.064804 173439.78125 132.044205 24448.410156 132.080505 20584.900391 145.052002 13712.580078 146.059692 5761.0 147.054993 6713.560059 147.067596 25988.730469 147.667206 17884.519531 147.6763 25025.359375 147.685196 31859.160156 147.690002 22511.699219 147.696793 18991.429688 147.701096 10102.400391 147.707901 18621.880859 147.715393 5104.200195 148.075607 9725.679688 156.067993 6637.120117 158.071304 4892.959961 160.0755 222208.46875 161.0793 7040.430176 171.055099 4535.649902 186.078796 7795.720215 189.047806 14726.650391 203.040207 5777.209961 204.047897 13034.320312 206.050507 8537.709961 257.10611 4115.22998 272.094299 11149.629883 273.100708 13291.820312 274.106415 4735.950195 285.102112 9295.169922 286.107391 7953.839844 301.09671 20623.189453 301.131897 4229.419922 302.101807 17831.150391 315.112396 4768.379883 316.1203 19262.929688 317.125885 18473.689453 331.145111 17509.220703 332.148712 21041.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013936768 PEPMASS=374.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 INCHIAUX=PLYQBXHVYUJNQB-ZHVGPZTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936768 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936768 SCANS=2987 52.917198 5425.870117 52.9179 8565.860352 52.9189 8492.030273 52.9198 7533.310059 85.028099 16382.969727 127.038498 14255.240234 132.047394 254642.1875 145.049301 7708.529785 154.663498 2225.52002 154.677094 1825.619995 212.004395 15299.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013936769 PEPMASS=374.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 INCHIAUX=PLYQBXHVYUJNQB-ZHVGPZTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936769 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936769 SCANS=2988 52.917099 5840.370117 52.9179 2166.429932 52.9188 1484.72998 52.9198 7430.490234 55.054001 6677.339844 69.033203 1085.329956 70.064903 2851.77002 71.989899 20114.019531 73.028 1977.079956 85.028 30594.400391 99.0438 1204.920044 109.028297 1189.410034 127.038498 10571.44043 132.047394 167705.0625 145.049103 1724.530029 154.664093 1330.869995 154.677704 1586.23999 212.004105 9722.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013936770 PEPMASS=374.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 INCHIAUX=PLYQBXHVYUJNQB-ZHVGPZTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936770 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936770 SCANS=2989 52.917702 12578.099609 52.918999 11218.259766 52.919899 5447.669922 55.053902 15093.849609 69.033203 3987.280029 70.064697 2858.97998 71.989899 42523.480469 73.028099 1910.25 85.028 30572.630859 132.047394 79125.671875 154.6772 2480.530029 212.003601 3426.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013936771 PEPMASS=374.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 INCHIAUX=PLYQBXHVYUJNQB-ZHVGPZTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936771 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936771 SCANS=2990 52.9175 7780.040039 52.918598 14532.030273 52.9198 6777.189941 53.038399 4641.339844 55.053902 15678.540039 57.033298 1837.869995 69.033203 7073.669922 70.064697 1185.099976 71.989899 43621.289062 80.049202 3439.379883 81.033203 2557.780029 81.0569 1266.550049 85.028 23627.990234 98.059898 1635.369995 132.047501 25180.619141 154.662598 1320.160034 154.677704 1146.839966 END IONS BEGIN IONS TITLE=CCMSLIB00013936772 PEPMASS=374.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 INCHIAUX=PLYQBXHVYUJNQB-ZHVGPZTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936772 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936772 SCANS=2991 52.9175 6516.529785 52.918701 15559.040039 52.919899 6970.490234 53.0383 4162.870117 55.053902 15507.19043 57.033298 1155.410034 69.033203 9360.549805 70.994797 860.419983 71.989899 34663.511719 80.049103 2607.469971 81.033401 1990.300049 81.056999 2852.909912 85.028099 10475.209961 132.047394 5511.759766 154.677505 1205.099976 END IONS BEGIN IONS TITLE=CCMSLIB00013936773 PEPMASS=374.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gluconapin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 INCHIAUX=PLYQBXHVYUJNQB-ZHVGPZTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936773 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936773 SCANS=2992 43.017601 976.5 52.917198 6932.779785 52.918701 19941.330078 52.920101 4080.909912 53.038399 3775.610107 55.0177 1567.109985 55.053902 11961.040039 57.033401 1469.859985 69.033203 8208.19043 70.994698 2577.27002 71.989899 30813.279297 80.049202 4049.399902 81.0569 2041.02002 85.028 3399.280029 132.047501 1179.040039 154.663895 3119.320068 154.676697 1759.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013936774 PEPMASS=374.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Gluconapin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)O[C@@]([H])(SC(CCC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O INCHI=InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 INCHIAUX=PLYQBXHVYUJNQB-ZHVGPZTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936774 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936774 SCANS=2993 53.0383 861.530029 55.017601 919.23999 55.054001 6631.240234 69.033203 3609.600098 70.995102 1067.369995 71.989899 28608.960938 80.049103 2392.169922 81.033096 1518.76001 85.028099 11982.009766 132.047501 27495.150391 147.662704 8061.240234 147.669403 13573.660156 147.673904 10487.160156 147.678894 15268.589844 147.683899 21788.580078 147.689697 27162.230469 147.695297 14302.120117 147.700394 15223.919922 147.704697 5488.810059 147.708496 16180.950195 147.714401 2530.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013936775 PEPMASS=449.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=CC=CC=C12)=NOS(O)(=O)=O INCHI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1 INCHIAUX=DNDNWOWHUWNBCK-JZYAIQKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936775 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936775 SCANS=2994 52.917 3392.98999 52.917702 8984.709961 52.918301 6427.790039 52.919102 4124.799805 52.919701 4940.879883 52.9202 5470.580078 130.064804 31068.759766 154.678207 3366.01001 207.058502 229358.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013936776 PEPMASS=449.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=CC=CC=C12)=NOS(O)(=O)=O INCHI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1 INCHIAUX=DNDNWOWHUWNBCK-JZYAIQKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936776 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936776 SCANS=2995 52.915798 1702.709961 52.917 1688.030029 52.917702 2698.070068 52.918301 8161.25 52.919102 3570.590088 52.919899 4559.569824 52.920601 2796.98999 52.921501 1550.459961 85.028099 11488.80957 127.038803 3106.110107 130.064697 100716.367188 154.663498 2017.969971 162.036896 5451.47998 174.037003 24510.849609 189.048401 3014.23999 190.055695 7153.200195 207.058395 94856.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013936777 PEPMASS=449.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=CC=CC=C12)=NOS(O)(=O)=O INCHI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1 INCHIAUX=DNDNWOWHUWNBCK-JZYAIQKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936777 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936777 SCANS=2996 52.917198 6741.77002 52.918201 12655.969727 52.919102 5936.330078 52.9198 7279.919922 52.920399 1814.300049 71.989998 3265.139893 85.028099 12287.820312 117.056999 1632.369995 130.064804 152201.4375 156.0681 3074.449951 162.037003 9978.049805 173.0289 6726.259766 174.036896 33963.878906 190.055801 8903.549805 207.058502 8724.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013936778 PEPMASS=449.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=CC=CC=C12)=NOS(O)(=O)=O INCHI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1 INCHIAUX=DNDNWOWHUWNBCK-JZYAIQKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936778 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936778 SCANS=2997 52.917 2342.040039 52.917702 3849.25 52.9184 10269.870117 52.918999 6206.040039 52.919701 6207.140137 52.920502 1587.099976 71.9897 3643.399902 85.028099 8791.740234 117.056999 5611.810059 130.054703 2867.340088 130.064804 156918.578125 154.677505 2136.27002 156.067902 2449.110107 162.036804 5706.009766 173.029099 17022.189453 174.037003 21566.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013936779 PEPMASS=449.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=CC=CC=C12)=NOS(O)(=O)=O INCHI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1 INCHIAUX=DNDNWOWHUWNBCK-JZYAIQKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936779 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936779 SCANS=2998 52.917 4586.930176 52.9179 3111.899902 52.9188 14726.320312 52.919701 7858.560059 69.033096 2091.030029 71.989899 11621.610352 85.028198 4980.910156 103.054001 1564.5 117.056801 9175.459961 130.064804 151461.21875 154.677307 1890.920044 162.038498 1598.699951 173.029099 17088.029297 174.036896 6230.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013936780 PEPMASS=449.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Glucobrassicin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=CC=CC=C12)=NOS(O)(=O)=O INCHI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1 INCHIAUX=DNDNWOWHUWNBCK-JZYAIQKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936780 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936780 SCANS=2999 52.917198 7090.850098 52.918201 7985.180176 52.9193 11207.320312 52.919899 5355.589844 69.033096 3025.77002 71.989899 10856.230469 85.027901 2459.610107 103.053802 10549.759766 117.057098 13699.099609 130.064804 134980.578125 173.029205 7840.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013936781 PEPMASS=449.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Glucobrassicin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SC(CC1=CNC2=CC=CC=C12)=NOS(O)(=O)=O INCHI=InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1 INCHIAUX=DNDNWOWHUWNBCK-JZYAIQKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936781 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936781 SCANS=3000 71.989998 6801.220215 85.028099 5432.97998 103.053902 6064.839844 117.057098 6178.540039 130.054703 5648.689941 130.064804 154674.828125 147.660599 1867.119995 147.669006 21992.789062 147.679199 29198.849609 147.689804 46653.71875 147.700607 25749.400391 147.710403 14720.200195 162.036896 4467.140137 173.029007 8621.669922 174.037003 22305.009766 190.055298 4862.279785 207.058197 6556.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013936782 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergine; Lysergic acid amide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1 INCHIAUX=GENAHGKEFJLNJB-QMTHXVAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936782 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936782 SCANS=3001 44.0494 40799.800781 52.916599 2148.860107 52.9175 7960.870117 52.918301 8817.980469 52.919102 12167.240234 52.9198 3609.649902 168.080902 21525.949219 180.080994 13406.419922 192.080399 5848.450195 197.107407 64439.828125 207.094803 2102.76001 208.055206 1770.439941 208.075699 167528.625 208.098099 8716.209961 223.123001 758041.375 224.132095 2382.409912 225.102402 585168.8125 225.128006 4217.149902 237.102402 25599.25 251.118195 87356.117188 253.121094 30474.919922 267.058197 13567.969727 268.144501 8793189.0 269.147186 19554.640625 269.237488 13040.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013936783 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergine; Lysergic acid amide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1 INCHIAUX=GENAHGKEFJLNJB-QMTHXVAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936783 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936783 SCANS=3002 40.156101 263.730011 42.033901 3276.949951 44.0494 380198.5625 44.051498 1370.890015 44.052601 384.48999 52.917301 4679.97998 52.918598 1777.98999 52.919201 648.650024 52.9198 3611.75 55.017799 1147.52002 56.0495 784.119995 61.3993 302.070007 72.044403 23654.720703 104.490501 288.029999 113.071098 4566.509766 118.028198 259.899994 130.065399 3685.469971 139.056107 250.509995 144.080902 2022.47998 152.063095 1212.859985 153.058701 512.919983 154.065598 6558.700195 155.415695 271.399994 156.0811 2983.280029 165.070801 722.320007 167.073502 8879.19043 168.080994 99016.492188 169.567902 251.479996 178.065399 5323.390137 178.222305 264.26001 180.0811 237945.046875 181.089493 3535.889893 182.061707 2711.219971 182.083496 8471.700195 182.096802 43817.878906 183.091293 1160.77002 190.064896 1061.48999 191.073303 3463.129883 192.061203 370.619995 192.0811 113009.96875 193.074402 2622.560059 193.090103 4638.370117 194.081207 908.669983 194.096802 41014.488281 195.104996 1196.109985 196.097198 655.5 196.112793 6157.100098 197.107697 363869.65625 205.076294 887.380005 206.097794 1722.119995 207.069107 5682.310059 207.092194 44066.839844 207.113205 554.859985 207.334106 698.070007 208.076096 1002424.1875 208.099304 206996.953125 208.824097 253.679993 209.082397 799.719971 209.107605 9051.120117 220.076004 7424.310059 220.100098 23195.990234 221.107803 64788.820312 221.1306 430.049988 222.092804 1835.140015 222.115707 20418.939453 222.298996 2625.560059 223.123306 2359396.5 223.951401 3070.840088 224.130402 21803.080078 224.268204 452.470001 225.1026 772443.625 226.105896 454.25 233.107605 327.190002 236.094498 3062.030029 237.102707 57872.761719 239.118698 1874.369995 251.089493 1061.560059 251.118393 157977.0625 253.121506 138740.234375 253.151901 308.089996 267.061401 599.169983 268.144897 1265620.875 268.176605 365.230011 269.148102 2123.889893 269.236603 951.23999 273.942596 278.540009 END IONS BEGIN IONS TITLE=CCMSLIB00013936784 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergine; Lysergic acid amide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1 INCHIAUX=GENAHGKEFJLNJB-QMTHXVAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936784 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936784 SCANS=3003 44.0494 573293.5625 72.044197 63977.519531 153.070007 22278.460938 154.065201 44175.980469 156.080795 22186.210938 167.072998 104051.632812 168.080795 129633.828125 180.080902 928788.9375 181.088699 44896.378906 182.090103 239748.90625 190.065201 24952.410156 191.073105 69350.101562 192.080902 325686.4375 193.078705 70573.070312 194.096695 100529.960938 195.104507 22160.699219 196.112305 36428.160156 197.107498 466266.09375 207.068298 77178.21875 207.091904 295117.375 208.075897 1122432.5 208.099503 774936.0625 209.1073 31507.630859 220.099792 42371.511719 221.107605 148891.953125 222.115494 58473.03125 223.123093 1257819.0 225.102493 183862.21875 251.118195 34323.128906 253.121307 66443.6875 268.144806 56159.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013936785 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergine; Lysergic acid amide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1 INCHIAUX=GENAHGKEFJLNJB-QMTHXVAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936785 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936785 SCANS=3004 44.049301 620521.0 72.044197 68039.8125 153.070007 244285.78125 154.065201 165491.84375 156.080902 42941.109375 165.070099 58198.480469 167.073105 352273.96875 168.080902 130853.507812 180.080994 1175784.0 181.087799 100141.648438 182.083893 308849.375 182.097702 62429.679688 190.065308 66332.976562 191.073196 238528.359375 192.080994 324860.21875 193.076202 157303.546875 194.096802 86034.640625 197.107605 234524.0625 207.068405 247679.03125 207.091995 766576.4375 208.076004 440279.6875 208.099701 457797.71875 209.107498 47030.511719 221.107697 130283.242188 223.123306 322194.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013936786 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergine; Lysergic acid amide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1 INCHIAUX=GENAHGKEFJLNJB-QMTHXVAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936786 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936786 SCANS=3005 42.0336 29516.419922 44.049301 607426.25 44.051498 25593.0 55.017601 50946.21875 72.044098 46840.898438 115.054001 27895.5 129.069702 60887.511719 140.061905 46616.941406 141.069702 31181.310547 152.061905 204719.140625 153.057404 78550.367188 153.069794 610548.375 154.065002 335224.0 155.072906 36594.710938 156.080704 28110.0 164.061996 50140.070312 165.069794 124023.023438 166.065002 37445.140625 167.0728 551105.3125 168.080704 88656.453125 178.065002 44144.199219 179.072998 69367.84375 180.058594 28297.669922 180.080704 825028.5625 181.073303 90718.882812 181.089401 65932.976562 182.083694 281722.4375 190.065094 66050.742188 191.072906 295780.875 192.080704 216600.984375 193.076004 189588.359375 194.096497 66446.109375 197.107407 56051.5 205.076202 61685.320312 206.084 76483.398438 207.0681 244211.703125 207.091705 839685.375 208.075699 85709.257812 208.099503 130987.296875 209.1073 27536.050781 220.099594 32564.009766 221.107407 72834.757812 223.123001 123981.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013936787 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergine; Lysergic acid amide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1 INCHIAUX=GENAHGKEFJLNJB-QMTHXVAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936787 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936787 SCANS=3006 42.0336 35894.109375 44.049301 661843.75 44.051498 29586.859375 55.017601 63042.53125 72.044098 30894.419922 115.054001 74009.039062 127.0541 32446.910156 128.061798 51141.46875 129.069702 56078.078125 139.054092 88530.789062 140.061798 195626.96875 141.069702 46394.980469 145.064606 75227.820312 151.054092 24619.359375 152.061905 745512.1875 153.057098 139233.046875 153.069702 696115.1875 154.064896 507027.625 155.059998 46850.910156 155.072906 67623.453125 163.054092 30701.929688 164.061905 171408.90625 165.069702 188007.765625 166.065002 139163.9375 167.0728 556803.0625 168.080795 47506.800781 169.064499 66209.773438 171.080307 26304.349609 178.065002 127843.109375 179.0728 101752.242188 180.057205 84429.03125 180.080704 534127.0 181.078293 164262.6875 182.083694 149688.578125 190.065002 59287.898438 191.072906 243494.0 192.080704 125136.109375 193.075897 163106.734375 194.096405 54375.410156 205.076004 95176.679688 206.083801 154101.125 207.0681 119360.992188 207.091599 649280.5 208.099396 63221.980469 221.1073 35226.5 223.122894 51949.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013936788 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergine; Lysergic acid amide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@H](CN2C)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1 INCHIAUX=GENAHGKEFJLNJB-QMTHXVAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936788 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936788 SCANS=3007 115.054298 76547.148438 126.046501 71106.46875 127.054298 73484.960938 139.054306 286579.46875 140.062103 82050.90625 145.064896 98778.757812 151.054398 62613.578125 152.062195 615875.3125 153.057297 79290.132812 153.070099 327851.4375 154.065201 269092.78125 155.060394 65365.410156 163.054398 74608.039062 164.062195 109860.890625 165.070099 111653.460938 166.065308 96428.789062 167.073105 321823.59375 168.080994 78658.789062 169.064896 91728.179688 178.065308 91940.28125 179.073395 64420.570312 180.080994 736203.0625 181.075897 47422.21875 181.089493 44889.929688 182.083801 169111.0625 190.065399 52637.191406 191.073196 186145.90625 192.080994 211147.421875 193.076202 122678.828125 194.096695 69025.226562 197.107605 167331.703125 205.076401 78713.953125 206.084198 74475.382812 207.068405 149166.890625 207.091995 580373.75 208.076004 378760.03125 208.099701 355919.71875 221.107697 98506.679688 223.123199 363970.875 END IONS BEGIN IONS TITLE=CCMSLIB00013936789 PEPMASS=326.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrinine; Ergonovinine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)C(=O)N[C@@H](C)CO INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-PLQHRBFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936789 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936789 SCANS=3008 41.828602 767.369995 44.786301 898.719971 46.399399 1013.619995 48.193401 960.869995 49.189701 829.619995 49.618698 788.450012 50.1101 763.650024 50.753201 767.619995 51.788502 864.960022 52.916801 3929.620117 52.917301 5913.290039 52.9179 6466.129883 52.918701 13305.169922 52.919498 11563.219727 52.920101 2199.080078 52.920601 1012.23999 58.064999 10406.040039 62.877701 860.909973 74.039597 773.969971 76.781601 771.969971 78.957603 974.609985 79.8283 791.179993 91.026299 741.849976 92.245796 784.659973 104.216103 830.01001 111.104897 777.27002 112.075699 3342.0 112.250198 749.070007 116.3228 773.070007 118.874496 785.780029 128.759903 927.630005 130.066101 970.72998 130.086502 3580.209961 144.176605 858.960022 145.022598 821.76001 149.811096 855.940002 152.497101 911.179993 154.663895 1102.719971 154.676697 3325.97998 163.391907 1029.920044 168.080902 5706.27002 180.080902 1040.170044 181.329102 1031.339966 182.167801 754.880005 191.621201 962.73999 192.0811 3896.620117 194.096497 3153.629883 195.995697 4797.080078 197.1073 85975.9375 207.094406 900.900024 208.075607 158358.78125 208.097397 2344.889893 212.238403 782.159973 221.107803 819.280029 222.702103 773.440002 223.122894 264486.90625 225.101898 815.309998 225.138901 1271.689941 231.815002 796.01001 232.274704 1066.0 238.0065 3770.48999 251.117996 43384.660156 255.256302 1261.819946 265.101196 891.599976 265.133514 286940.125 269.128693 31228.939453 270.385498 968.0 274.116394 753.409973 281.63739 1068.449951 283.144104 367076.40625 295.144196 7066.609863 308.17569 92437.34375 311.162994 5184.919922 323.776001 1069.140015 324.729401 9198.969727 326.186401 7348662.0 327.189392 29132.519531 327.653503 8401.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013936790 PEPMASS=326.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrinine; Ergonovinine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)C(=O)N[C@@H](C)CO INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-PLQHRBFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936790 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936790 SCANS=3009 42.3311 357.630005 44.0476 416.920013 44.0494 41425.421875 52.915901 453.820007 52.917 2835.580078 52.917801 2567.51001 52.918301 586.049988 52.9189 1708.589966 52.919701 2851.600098 52.9203 1179.109985 58.064999 119653.976562 58.068199 838.25 59.049198 1129.72998 70.065201 396.029999 74.059799 261.339996 76.070999 379.149994 76.0755 52857.660156 84.044296 3408.929932 86.060097 1369.619995 88.0755 6844.339844 94.065002 987.099976 96.366798 404.320007 103.522797 262.410004 112.0756 54570.230469 113.059601 3065.689941 130.065308 3205.23999 130.086197 63515.109375 130.097397 507.869995 139.722305 263.609985 144.080994 3561.360107 152.063599 1508.449951 154.065796 2249.699951 154.663605 1382.540039 154.676498 1401.859985 156.0811 575.659973 159.113403 1110.719971 167.0737 1582.050049 168.080795 92694.929688 178.044601 280.579987 180.063705 654.280029 180.080902 112780.898438 181.088501 433.309998 182.082306 2743.879883 182.096497 27110.150391 190.064606 1383.930054 191.0737 3314.360107 192.080795 74644.976562 194.079102 557.5 194.096603 52349.390625 195.103607 315.75 195.995697 20224.650391 196.112396 3710.25 197.107407 492936.6875 198.110596 1045.040039 206.082306 934.820007 207.068802 9458.5 207.092102 21451.029297 207.329697 370.709991 207.340393 496.850006 208.075806 1992590.875 208.098694 92448.203125 208.820297 1131.420044 209.079803 4776.810059 209.107407 6562.839844 210.091599 1234.719971 210.115601 1466.930054 220.076096 5375.919922 220.099792 12880.589844 221.084702 340.329987 221.107498 56220.609375 222.092804 2324.840088 222.115494 14910.849609 222.297195 2743.600098 223.0979 273.049988 223.123093 2475698.25 223.953796 3202.179932 224.094604 22704.289062 224.127304 9643.669922 225.102203 34110.601562 225.138794 47772.148438 226.086197 465.790009 233.107697 5569.580078 236.093704 2651.51001 237.138596 6758.939941 239.117996 2974.280029 250.133804 3009.699951 251.087204 535.190002 251.118195 232387.734375 254.105606 606.450012 255.150406 2225.929932 265.101288 444.609985 265.133789 336130.875 265.16391 292.890015 266.118103 10778.30957 267.135193 556.809998 269.128815 80706.9375 281.048187 328.880005 281.130615 288.809998 283.144409 393002.5 293.154114 790.109985 295.144196 15468.05957 308.175995 31545.929688 311.163208 60936.179688 326.186707 1482091.625 327.190094 4645.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013936791 PEPMASS=326.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrinine; Ergonovinine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)C(=O)N[C@@H](C)CO INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-PLQHRBFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936791 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936791 SCANS=3010 44.049301 126070.15625 58.064899 98326.421875 76.0755 66183.8125 112.0755 65369.261719 130.086105 44507.511719 167.072906 33992.050781 168.080795 153304.9375 180.080795 546539.625 182.083099 58501.851562 182.096603 130545.273438 190.065094 51629.441406 191.072998 95663.023438 192.080795 281859.03125 193.076004 45961.03125 194.096497 153091.171875 196.112106 44393.929688 197.107407 531397.875 207.0681 139529.859375 207.091904 222035.71875 208.075806 3007851.0 208.099197 904992.625 220.099792 58116.53125 221.107498 195469.625 222.115402 83778.03125 223.123001 2381704.0 251.118103 103751.601562 265.133789 83151.390625 283.144287 46901.238281 311.163086 35248.960938 326.186707 68726.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013936792 PEPMASS=326.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrinine; Ergonovinine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)C(=O)N[C@@H](C)CO INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-PLQHRBFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936792 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936792 SCANS=3011 44.049301 179504.46875 58.064899 78729.007812 76.0755 51431.621094 112.0755 36646.53125 153.069794 92387.039062 154.065002 118817.179688 156.080704 44478.441406 165.069794 41160.089844 167.0728 183103.796875 168.080704 178062.109375 180.080795 929297.375 181.064606 64716.609375 181.088699 98496.617188 182.083496 203829.5625 182.097 141526.796875 190.065094 212093.046875 191.072906 518204.875 192.080704 405471.78125 193.076004 184588.984375 194.096497 165805.59375 195.104401 49077.230469 196.112198 58512.089844 197.107407 370948.625 205.076202 34309.820312 206.083801 31356.199219 207.0681 703912.9375 207.091705 939363.0625 208.075699 1749983.625 208.099304 1010452.75 209.106995 47644.820312 220.099701 62242.421875 221.107407 236265.0625 222.115295 93524.390625 223.123001 707256.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013936793 PEPMASS=326.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrinine; Ergonovinine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)C(=O)N[C@@H](C)CO INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-PLQHRBFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936793 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936793 SCANS=3012 44.049301 198543.71875 58.064899 64127.308594 129.069794 62613.800781 152.061996 93325.242188 153.057297 47929.308594 153.069901 390847.28125 154.065094 298602.59375 156.080795 46524.71875 164.062103 61375.820312 165.069901 110282.96875 167.072906 389519.90625 168.080795 158503.3125 178.065094 45997.171875 179.072998 123351.390625 180.0578 58103.898438 180.080795 894229.625 181.064606 130535.226562 181.088303 137105.5625 182.083694 289743.78125 182.097397 53184.648438 190.065201 278447.65625 191.072998 851714.0 192.080795 320546.125 193.076004 292264.5625 194.096603 125652.617188 195.104507 38619.71875 197.107407 148225.953125 205.076294 77773.289062 206.084106 83070.789062 207.0681 1078770.5 207.091705 1451680.0 208.075699 488272.84375 208.099503 391705.0625 209.107193 40968.050781 220.099701 61550.410156 221.107498 174620.9375 222.115295 39762.300781 223.123093 160848.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013936794 PEPMASS=326.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrinine; Ergonovinine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)C(=O)N[C@@H](C)CO INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-PLQHRBFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936794 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936794 SCANS=3013 44.049198 199278.53125 115.053902 55127.871094 129.069595 73973.992188 152.061798 433377.125 153.057205 94564.492188 153.069595 628815.4375 154.064804 453365.65625 163.054092 61162.398438 164.061905 285464.96875 165.069595 173758.375 166.064804 64957.699219 167.072693 481293.40625 168.080597 96994.960938 178.064896 203699.5625 179.072906 257605.40625 180.057007 251582.734375 180.080597 628966.625 181.064301 115020.53125 181.081207 56911.789062 181.089005 60756.859375 182.083801 211852.796875 190.065002 228834.125 191.0728 715338.5 192.080597 186739.890625 193.075897 283069.75 194.096298 95415.179688 205.076004 122527.632812 206.083801 158042.453125 207.067902 741886.1875 207.091507 1297925.25 208.075394 84633.03125 208.099304 106207.109375 221.1073 98255.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013936795 PEPMASS=326.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergometrinine; Ergonovinine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)C(=O)N[C@@H](C)CO INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-PLQHRBFRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936795 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936795 SCANS=3014 115.0541 62899.640625 139.054199 102336.492188 140.061996 56219.738281 145.064804 71132.742188 152.061996 675352.625 153.057205 69426.867188 153.069901 274591.9375 154.065094 289483.6875 163.054306 95346.039062 164.062103 263120.5625 165.069901 110117.507812 166.065094 99498.257812 167.072906 240899.1875 168.080902 113470.96875 169.064804 67739.492188 178.065201 201382.6875 179.073105 116203.828125 180.057495 109308.851562 180.080795 675787.125 182.083603 135621.765625 182.097305 64675.359375 190.065308 169388.578125 191.073105 448152.15625 192.080902 236560.71875 193.076096 173379.828125 194.096497 118967.71875 197.107407 233810.203125 205.076294 108240.007812 206.084106 125367.609375 207.068207 546191.25 207.091797 852144.5 208.075897 1283992.75 208.099396 545091.375 220.099899 57848.898438 221.107498 166293.953125 223.123093 896305.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936796 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=NESVMZOPWPCFAU-ZPRCMDFASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936796 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936796 SCANS=3015 52.917198 11806.299805 52.9184 15664.25 52.919399 16649.300781 154.662094 4870.669922 154.678696 2886.129883 208.075607 16380.669922 223.101501 1771.23999 223.122894 224348.40625 225.102203 19225.730469 251.117996 8773.259766 263.139191 41127.519531 268.144409 209868.859375 277.064514 2013.969971 277.09729 100477.632812 320.139587 67931.679688 502.280792 7023.180176 530.276306 455677.46875 531.279114 18784.310547 548.287415 275227.875 549.29071 7783.819824 END IONS BEGIN IONS TITLE=CCMSLIB00013936797 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=NESVMZOPWPCFAU-ZPRCMDFASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936797 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936797 SCANS=3016 191.073105 19448.189453 192.080902 12648.429688 208.075607 398853.40625 221.107498 35255.890625 223.123001 2139884.5 224.126495 46831.078125 225.102203 210824.65625 233.107498 59001.578125 249.102295 39446.089844 251.117996 83049.773438 263.139313 358519.1875 267.137085 17855.869141 268.144501 544900.375 277.097412 425452.5625 280.165405 12055.30957 292.144592 39597.910156 320.139709 117982.25 502.281891 16494.970703 530.276001 36039.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013936798 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=NESVMZOPWPCFAU-ZPRCMDFASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936798 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936798 SCANS=3017 44.049301 54377.070312 52.917301 12508.070312 52.9189 16866.730469 52.919998 5596.129883 70.064903 36884.378906 84.044296 527.539978 86.096199 3917.889893 113.070801 1167.859985 116.070503 3580.909912 130.065002 789.030029 154.065002 5330.660156 154.661606 2676.409912 154.677795 1365.209961 155.117706 2889.429932 156.080795 4281.169922 167.073105 3628.820068 168.080704 16548.570312 178.065308 1017.789978 180.080704 99082.351562 180.098206 1674.040039 182.096298 18245.529297 183.091705 1891.72998 190.064896 2607.73999 191.0728 56026.449219 192.080597 191900.5625 192.100204 574.880005 193.087494 9124.790039 194.096298 46617.140625 194.116104 1833.430054 195.102005 539.890015 196.098602 1882.75 197.1073 37958.46875 206.060104 3164.889893 206.096405 4777.419922 207.074402 26374.050781 207.092804 8028.209961 208.0755 963682.0625 208.098297 62758.949219 209.079895 21725.070312 209.102905 1329.609985 211.143997 33997.039062 220.080399 6492.089844 220.101807 3774.209961 221.1073 325408.59375 222.113998 19948.050781 222.297699 2840.820068 223.122894 2585661.0 223.952393 2864.27002 224.126801 62197.480469 225.102203 242661.3125 226.105499 3236.370117 231.091599 36152.289062 233.1073 64491.25 237.102402 15402.509766 249.102295 124569.929688 250.106796 1782.98999 251.117996 66840.046875 252.124405 2533.699951 252.171005 5636.75 253.120804 5675.040039 263.139191 256289.796875 264.145386 4646.649902 267.136902 10975.910156 268.144501 167549.015625 269.149506 1364.650024 277.09729 155285.953125 277.131714 661.409973 278.100311 2145.51001 280.165009 1939.300049 281.149994 637.75 292.144592 41019.839844 320.139709 12000.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936799 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=NESVMZOPWPCFAU-ZPRCMDFASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936799 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936799 SCANS=3018 44.049301 84677.796875 70.064903 46676.710938 167.073105 46703.421875 168.080795 49724.210938 180.080795 328841.71875 182.096603 82101.34375 191.072998 147442.125 192.080902 600114.8125 194.096603 142153.046875 197.107407 44661.011719 207.070908 96491.71875 207.092499 49575.679688 208.075806 1069493.25 208.099304 252782.703125 209.081696 39971.820312 221.107498 598190.9375 222.114197 40811.761719 223.123093 1462793.75 224.128098 44932.011719 225.102402 102557.15625 249.102493 89312.710938 263.139496 84595.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013936800 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=NESVMZOPWPCFAU-ZPRCMDFASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936800 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936800 SCANS=3019 44.049198 96580.171875 70.064796 51056.058594 86.0961 29511.070312 153.069702 42272.421875 154.064896 52490.089844 156.080597 27071.849609 165.069504 41941.550781 167.0728 168532.640625 168.080597 76660.640625 180.080704 549434.75 181.064499 28889.220703 181.087906 39335.808594 182.096405 108259.023438 190.065002 88187.96875 191.072906 343874.15625 192.080597 732168.375 193.074997 25893.230469 194.096405 164445.703125 197.1073 35335.890625 207.068298 278312.46875 207.091797 200007.34375 208.075607 719633.3125 208.099304 322403.625 209.081696 31608.400391 220.082306 30033.949219 220.100006 40896.769531 221.1073 514135.0625 222.114105 44734.480469 223.123001 514729.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013936801 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=NESVMZOPWPCFAU-ZPRCMDFASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936801 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936801 SCANS=3020 44.049301 102975.070312 70.064903 52824.789062 86.096199 22892.769531 152.061996 30507.480469 153.069702 149593.8125 154.065002 80929.0 164.061996 25993.099609 165.069794 106360.679688 167.072906 315357.0 168.080597 74577.1875 178.065002 30786.429688 179.073105 37770.101562 180.080795 620373.375 181.064606 61841.921875 181.088104 56138.628906 182.096497 82745.859375 190.065094 119887.820312 191.072998 552829.0625 192.080704 588195.75 193.076202 52258.371094 194.096497 124045.328125 205.076202 49143.289062 206.084 54900.570312 207.0681 433987.40625 207.091797 357008.59375 208.075607 321222.78125 208.099503 210819.46875 220.099701 101153.492188 221.107498 318755.0 222.114502 32002.089844 223.123093 145546.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013936802 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergosine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=NESVMZOPWPCFAU-ZPRCMDFASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936802 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936802 SCANS=3021 70.064796 43537.660156 153.069595 105035.109375 154.065002 58612.398438 165.069702 74195.320312 167.0728 195070.015625 168.080505 57488.929688 180.080704 477282.46875 182.096405 73180.023438 190.065002 84405.632812 191.072906 402978.0 192.080704 596402.1875 194.096405 132776.828125 197.107193 44089.621094 205.076202 49371.960938 207.068298 306099.9375 207.091797 268468.78125 208.0755 1072775.25 208.099106 241010.796875 220.099792 79686.632812 221.107407 594063.0 222.114304 45766.511719 223.123001 2418993.5 224.127396 59420.160156 225.102097 220054.359375 233.107498 61216.429688 249.102402 129226.53125 251.118103 80173.429688 263.139404 339554.65625 268.144501 320639.625 277.097504 290570.21875 292.144592 61765.648438 320.140015 71758.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013936803 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erginine; Isolysergic acid amide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14+/m0/s1 INCHIAUX=GENAHGKEFJLNJB-IINYFYTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936803 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936803 SCANS=3022 40.359299 109.010002 40.410099 144.460007 40.441502 111.519997 40.499699 123.389999 40.5256 128.770004 40.528099 111.099998 40.531898 123.019997 40.6493 112.5 40.650002 111.120003 40.6558 115.860001 40.719601 120.190002 40.758801 120.860001 40.8298 112.089996 40.830399 105.760002 40.873798 106.529999 40.961399 132.919998 40.992199 121.0 41.003899 106.0 41.061699 112.779999 41.266899 124.769997 41.296299 124.0 41.433498 105.510002 41.5042 124.199997 41.549801 130.360001 41.592602 105.190002 41.605999 122.470001 41.676601 112.080002 41.787998 131.300003 41.8964 118.470001 41.948799 126.669998 42.019001 113.389999 42.065201 103.949997 42.1861 905.429993 42.2584 123.260002 42.352001 270.079987 42.3526 116.019997 42.428501 109.93 42.5364 114.040001 42.566601 131.410004 42.664799 125.279999 42.672901 133.039993 42.777 141.990005 42.800999 109.279999 42.837101 279.279999 43.111301 118.519997 43.144402 114.760002 43.233299 116.32 43.3013 106.650002 43.3521 116.019997 43.434601 457.779999 43.493999 101.610001 43.514301 955.640015 43.583199 108.150002 43.598099 113.010002 43.5998 102.129997 43.687099 111.860001 43.687801 284.809998 43.822498 124.610001 43.870201 125.739998 44.0494 45679.691406 44.084 129.119995 44.1185 273.690002 44.176102 569.659973 44.3545 141.759995 44.370098 115.260002 44.377998 113.779999 44.381001 121.339996 44.540501 125.260002 44.8652 106.910004 44.900398 113.489998 44.9212 284.089996 44.931702 131.860001 45.178001 134.550003 45.2169 126.730003 45.311699 132.649994 45.514599 116.989998 45.5989 107.32 45.759899 113.830002 45.847 124.610001 45.907398 134.729996 46.0438 115.900002 46.100601 107.510002 46.1091 117.379997 46.258999 110.0 46.4585 128.949997 46.549999 127.019997 46.7215 121.239998 46.759899 127.779999 46.763199 126.949997 46.777302 125.489998 46.875702 120.309998 46.902901 115.220001 47.0214 111.309998 47.045601 106.989998 47.096199 112.589996 47.3325 125.959999 47.506001 103.459999 47.5452 288.420013 47.588299 138.149994 47.681099 133.399994 48.1199 112.940002 48.263199 177.960007 48.318901 124.480003 48.474899 115.25 48.604198 119.839996 48.660198 114.129997 48.8521 557.599976 48.865398 110.809998 49.3834 105.860001 49.5364 107.75 49.555199 122.080002 49.855499 122.040001 49.943401 130.899994 50.074402 472.470001 50.158199 119.849998 50.182301 144.330002 50.262901 108.519997 50.285099 299.809998 50.487099 115.730003 50.499001 117.25 50.544201 109.82 50.583099 108.019997 51.178299 116.25 51.2952 470.420013 51.313202 131.830002 51.3316 114.199997 51.5037 122.519997 51.521099 125.18 51.576401 121.279999 51.7915 123.139999 51.847099 151.119995 51.898102 119.040001 51.984699 107.480003 52.0425 117.5 52.054298 117.32 52.120602 142.979996 52.146599 127.059998 52.6562 129.550003 52.916302 2539.560059 52.917198 398.570007 52.9179 16922.650391 52.9184 918.130005 52.919399 15483.700195 52.9203 1110.579956 52.979301 133.839996 53.0606 122.279999 53.155102 142.529999 53.307899 133.279999 53.367199 847.380005 53.390301 126.470001 53.3965 290.839996 53.772701 133.789993 54.147499 125.510002 54.2981 223.039993 54.3195 105.279999 54.5163 130.119995 54.8325 115.080002 54.912998 114.519997 55.370701 124.889999 55.413601 1087.920044 55.9715 107.720001 56.1474 139.029999 56.209599 299.890015 56.410999 115.489998 56.417599 540.440002 56.422001 624.539978 56.459301 118.309998 56.4702 156.880005 56.614498 121.150002 56.8251 110.550003 56.902 578.690002 57.100899 123.279999 57.165298 289.140015 57.3256 125.080002 57.493301 113.480003 57.496799 140.639999 57.788601 128.649994 57.874298 124.910004 58.1208 140.270004 58.173401 115.839996 58.260799 116.050003 58.380798 122.690002 58.446499 127.339996 58.574299 108.980003 59.064602 118.730003 59.2327 447.269989 59.2771 111.07 59.485001 109.360001 59.493801 97.919998 59.508499 132.429993 59.8363 111.470001 59.976601 140.800003 60.1357 113.580002 60.398899 114.790001 60.406898 107.339996 60.569099 113.550003 60.7514 123.480003 60.783401 111.419998 60.853699 659.700012 60.883301 128.089996 61.016602 552.880005 61.0797 118.980003 61.426399 133.410004 61.5611 113.690002 61.626099 133.039993 61.631401 130.050003 61.8867 1071.619995 61.9533 142.429993 61.9729 111.040001 62.140999 120.849998 62.2812 117.260002 62.456299 113.339996 62.460899 124.660004 63.352901 121.82 63.556702 118.910004 63.632599 133.460007 63.640999 1102.709961 64.001099 144.520004 64.0382 126.150002 64.243301 126.93 64.297897 129.520004 64.524696 122.309998 64.687798 119.129997 64.788803 140.509995 64.962601 124.870003 65.227203 122.730003 65.664803 116.610001 65.877098 124.660004 66.311897 131.529999 66.813904 119.650002 66.826698 114.300003 67.150101 113.550003 67.255402 108.139999 67.372803 114.870003 67.414398 118.18 67.466904 120.0 67.633003 123.589996 68.0187 125.5 68.082199 629.340027 68.260498 110.050003 68.450699 1059.829956 68.525803 119.860001 68.741699 135.979996 68.8349 122.029999 69.042801 109.870003 69.193802 122.489998 69.442398 149.559998 69.5364 143.339996 69.878403 117.199997 69.943604 105.239998 70.334 113.379997 70.484398 108.0 70.999496 122.800003 71.181503 109.349998 71.200401 119.040001 71.241798 142.800003 71.4142 128.320007 71.650703 153.759995 71.880501 114.239998 72.3507 130.940002 72.819603 122.269997 72.855003 119.470001 72.929802 142.169998 72.959801 118.300003 73.140099 119.339996 73.763496 115.32 73.800102 106.669998 74.079597 1011.719971 74.093201 113.449997 74.209099 104.029999 74.955704 147.809998 75.138298 123.050003 75.517303 124.480003 75.677498 108.919998 76.309898 147.75 76.3265 114.559998 76.354599 141.669998 76.565804 138.800003 76.8526 139.889999 77.6866 128.800003 77.727997 140.949997 77.778198 126.93 77.943398 939.119995 78.046997 114.989998 78.190903 128.449997 78.222 119.529999 78.424797 132.309998 78.460297 120.099998 78.880501 132.710007 79.008202 129.740005 79.327202 116.900002 79.4245 133.149994 79.545097 144.550003 80.026901 122.720001 80.324501 620.659973 81.036499 110.279999 81.079201 121.919998 81.570198 123.599998 81.605904 123.300003 81.689697 114.639999 82.605301 117.739998 82.790001 119.68 82.939102 115.510002 83.200401 124.620003 83.348099 114.889999 83.606003 707.679993 84.229797 126.970001 84.3535 115.269997 84.367599 160.479996 84.944801 126.760002 85.208199 143.199997 85.551498 129.160004 85.797699 125.120003 85.915001 116.620003 86.241898 155.690002 86.294998 120.43 86.548798 112.980003 86.925598 139.350006 86.993202 952.289978 87.064796 120.510002 87.070801 882.099976 88.105103 113.510002 88.225403 147.009995 88.740898 123.330002 88.962997 126.559998 89.047798 110.379997 89.135101 113.07 89.791397 121.480003 90.976501 576.460022 91.180702 121.190002 91.763603 149.979996 92.137703 118.650002 92.4804 124.550003 93.260498 150.589996 93.514099 121.239998 93.917397 1061.430054 94.152397 116.589996 94.726196 119.269997 94.734901 119.440002 94.741699 120.879997 95.353798 127.160004 95.361 126.639999 95.754501 145.860001 96.202003 109.769997 96.527702 130.550003 97.606499 127.43 97.826897 136.279999 98.013397 131.509995 98.151497 115.379997 98.3536 136.699997 98.408997 116.07 98.494904 137.089996 98.847504 119.93 99.825401 112.5 99.8405 133.270004 99.872902 123.720001 100.056 127.410004 100.455299 790.380005 100.737 128.330002 101.456299 115.639999 101.663101 114.529999 101.700996 126.68 101.877502 141.639999 101.942703 137.070007 102.474503 150.589996 102.7668 1086.709961 103.017799 121.730003 103.3927 126.93 103.607697 118.419998 104.969704 124.32 105.009102 117.089996 105.321701 159.210007 105.523003 127.739998 106.738197 577.359985 106.8134 132.360001 107.2966 116.220001 107.301598 120.330002 107.336197 121.010002 107.499496 138.300003 108.069199 119.129997 108.132004 126.099998 108.491699 117.32 109.461403 144.080002 109.708099 130.289993 109.748703 120.739998 109.786697 147.110001 110.002502 118.139999 110.1782 118.760002 110.4907 116.739998 110.799698 135.539993 110.933403 127.309998 111.704498 127.870003 112.820602 113.82 113.339897 130.839996 113.348602 124.889999 113.514801 125.830002 113.544296 118.260002 113.561401 124.050003 113.673897 119.0 113.774002 125.620003 114.376297 127.389999 114.568001 147.229996 114.734901 111.82 114.893501 116.980003 115.162498 132.110001 115.679398 119.599998 115.7388 122.580002 116.016403 117.080002 116.9394 127.790001 116.952301 130.570007 117.038002 1351.280029 117.970703 121.779999 118.928802 123.07 119.464798 129.899994 119.796204 344.329987 119.954903 150.839996 120.043404 114.739998 120.213203 148.529999 120.446602 129.419998 120.616096 124.199997 121.389397 122.849998 121.975098 137.100006 123.6595 138.720001 123.788002 126.010002 124.281097 132.350006 124.594101 119.75 124.795502 115.059998 125.191299 131.309998 127.330399 121.300003 127.456299 661.549988 128.115997 142.039993 128.179092 119.370003 128.680496 118.040001 129.121902 135.699997 129.2099 141.630005 129.277405 131.509995 129.740906 124.400002 130.811493 122.489998 130.881195 124.699997 131.138702 110.290001 132.059601 123.279999 132.376495 120.709999 133.005905 327.470001 133.221298 680.98999 133.328705 122.849998 133.898499 129.660004 134.163605 112.910004 134.402496 126.459999 135.8703 128.839996 136.951401 112.809998 137.567703 121.300003 138.010605 107.82 138.462601 124.690002 138.479996 135.740005 138.862396 1111.75 140.362793 145.039993 142.677704 780.169983 143.540802 126.599998 143.655899 134.580002 144.206299 125.989998 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596.190002 178.378296 117.389999 178.536697 113.910004 179.659393 146.360001 180.080902 10792.709961 180.418106 147.639999 181.1689 135.009995 181.287201 122.0 181.444 126.849998 181.769394 132.570007 182.409698 636.25 182.628098 124.269997 184.099197 122.389999 184.790405 142.350006 185.439697 130.809998 186.084198 315.26001 186.451996 133.690002 190.143402 117.480003 191.544205 119.879997 192.025894 124.669998 192.080795 8047.390137 193.225998 131.440002 193.827698 124.089996 193.911804 115.129997 194.096405 541.559998 194.117401 136.449997 194.277206 136.139999 194.685806 1313.609985 195.760406 118.010002 196.269806 131.600006 196.648193 131.889999 197.107407 66358.351562 199.234406 149.25 199.366196 133.220001 200.635193 120.980003 202.946304 122.25 203.902802 118.589996 204.966904 132.139999 205.393799 663.440002 206.522903 122.379997 207.092407 3841.030029 207.257706 127.5 207.285004 143.139999 207.479401 117.480003 208.075699 165641.09375 208.098099 10597.75 208.879593 128.210007 209.035599 153.809998 211.108398 125.150002 211.460693 117.449997 211.576904 131.910004 212.269608 123.519997 212.965195 150.059998 216.564407 130.960007 218.231903 131.240005 220.644806 833.25 221.1091 2372.530029 223.123001 771031.25 224.131195 1953.030029 225.102295 602884.375 225.127396 677.52002 225.237 151.630005 226.720703 155.860001 232.034393 116.629997 234.357193 144.720001 234.456604 121.169998 234.594803 412.019989 234.6539 370.320007 235.054901 119.949997 235.442902 126.139999 236.380402 148.190002 236.431305 133.059998 237.060394 120.720001 237.102203 27724.550781 237.154602 130.059998 237.177902 110.769997 237.971802 120.080002 238.3871 130.369995 240.030594 130.520004 243.339401 125.599998 243.646805 144.389999 245.169006 126.599998 245.304504 123.900002 245.345093 119.949997 245.700806 114.68 246.862793 113.57 249.013306 123.860001 251.118103 90228.328125 251.144699 534.799988 251.254898 174.300003 253.121307 31831.519531 256.022491 129.720001 257.038788 131.229996 257.273285 125.5 258.804688 120.449997 263.328003 132.779999 267.059509 9717.379883 267.133911 781.059998 268.11319 517.700012 268.144501 9044521.0 269.147491 17764.470703 269.165985 124.440002 269.236115 10601.280273 269.501801 132.139999 270.633514 732.150024 271.15329 118.510002 271.816711 117.480003 273.56839 143.809998 278.89209 150.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936804 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erginine; Isolysergic acid amide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14+/m0/s1 INCHIAUX=GENAHGKEFJLNJB-IINYFYTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936804 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936804 SCANS=3023 41.416302 252.460007 42.033798 2876.120117 44.0494 383465.0 44.051498 2329.949951 44.052502 1373.079956 44.467098 286.450012 47.3577 268.089996 47.9622 246.429993 52.917 2275.689941 52.918499 8466.299805 52.919701 2759.669922 54.772701 245.259995 55.017799 824.419983 56.0494 1626.23999 58.182499 246.800003 63.3578 271.149994 63.8241 268.98999 70.065002 272.029999 70.785103 252.089996 72.044296 24087.789062 74.095001 309.839996 78.879303 247.399994 84.043602 307.609985 84.982903 236.080002 94.706001 271.5 96.736603 326.200012 106.9133 281.880005 112.620201 259.040009 113.0709 4400.310059 114.805 412.130005 116.247803 316.809998 117.826202 281.320007 126.448898 258.220001 127.115601 320.309998 130.065399 3513.310059 137.109207 277.049988 139.0569 331.459991 140.164597 272.950012 144.080704 2454.689941 152.063599 1648.719971 153.058807 342.459991 154.065598 6273.589844 156.080795 3042.98999 167.073395 9432.530273 168.065399 322.01001 168.080902 100924.9375 168.097198 894.719971 178.065399 5776.810059 180.080902 242656.625 181.089005 3814.810059 182.061295 2622.52002 182.094894 51025.171875 182.178101 311.459991 183.091904 930.580017 187.929398 254.300003 191.073593 3646.080078 192.080994 112511.257812 193.074493 2766.139893 193.089996 4651.709961 194.096695 41476.769531 195.105301 893.75 196.111496 7155.870117 197.107498 360229.96875 206.097794 2120.300049 207.069595 4539.560059 207.092102 45211.558594 207.113403 655.450012 207.332001 502.910004 207.813004 304.850006 208.075897 998954.625 208.099304 204638.5 208.823593 800.02002 209.078903 401.049988 209.107605 8230.870117 220.076004 6954.589844 220.100006 23673.289062 221.083405 630.299988 221.107697 63966.550781 221.130997 890.210022 222.092407 1377.920044 222.115601 20503.710938 222.299805 3465.459961 223.123199 2353965.5 223.953598 3373.909912 224.130203 21891.210938 224.266998 554.390015 225.102493 775330.375 225.124298 349.480011 225.942505 339.119995 226.105606 374.019989 235.2052 316.519989 236.094604 2787.909912 237.1026 56722.351562 239.119293 1388.050049 239.795807 317.140015 250.134796 554.609985 251.118301 157683.265625 253.121307 140096.21875 253.150894 432.070007 267.059509 1953.48999 268.144714 1257351.25 269.148407 1656.630005 269.240295 1260.569946 END IONS BEGIN IONS TITLE=CCMSLIB00013936805 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erginine; Isolysergic acid amide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14+/m0/s1 INCHIAUX=GENAHGKEFJLNJB-IINYFYTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936805 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936805 SCANS=3024 44.049301 588162.1875 72.044197 62688.460938 167.072998 105562.617188 168.080795 135831.4375 180.080795 944762.0 182.089996 247951.546875 191.072998 69839.820312 192.080795 324126.84375 193.0784 71011.3125 194.096603 102137.5 197.107407 468808.3125 207.068207 78662.820312 207.091904 300558.28125 208.075806 1138553.0 208.099503 782864.1875 221.107498 152231.15625 222.115402 59787.53125 223.123093 1272913.5 225.102402 188433.09375 253.121307 68313.3125 268.144714 58308.558594 END IONS BEGIN IONS TITLE=CCMSLIB00013936806 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erginine; Isolysergic acid amide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14+/m0/s1 INCHIAUX=GENAHGKEFJLNJB-IINYFYTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936806 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936806 SCANS=3025 44.0494 628856.0625 55.0177 34366.359375 72.044197 66654.328125 129.069901 34889.671875 153.070007 246685.953125 154.065201 168318.4375 156.080902 43153.558594 165.070007 60776.808594 167.072998 358142.4375 168.080902 130235.023438 180.080902 1183939.875 181.087601 102582.9375 182.086105 371235.5625 190.065308 64832.039062 191.073105 239075.609375 192.080902 329280.875 193.076202 154678.875 194.096695 87034.953125 197.107498 234806.96875 207.068298 251612.9375 207.091904 760893.5 208.075897 446484.09375 208.099701 453849.0625 209.107498 46968.289062 220.099899 36498.640625 221.107605 127969.617188 222.115494 37618.519531 223.123199 320607.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013936807 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erginine; Isolysergic acid amide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14+/m0/s1 INCHIAUX=GENAHGKEFJLNJB-IINYFYTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936807 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936807 SCANS=3026 42.0336 34950.460938 44.049198 653814.625 44.051498 28961.679688 55.017601 54705.351562 72.044098 52944.148438 115.054001 30117.480469 129.069702 66702.609375 140.061905 51540.308594 141.069702 35510.109375 152.061905 227867.296875 153.057297 87627.90625 153.069702 671829.1875 154.064896 371497.59375 155.0728 41086.238281 156.080597 29725.5 164.061996 54631.800781 165.069794 134518.09375 166.065002 42460.96875 167.0728 603271.5625 168.080704 95810.117188 178.065002 47698.410156 179.072998 76179.28125 180.058502 28981.080078 180.080704 886540.0625 181.075699 75897.976562 181.089401 72268.289062 182.083694 302442.5 190.065094 71244.203125 191.072906 317275.5625 192.080704 235551.046875 193.076004 198952.203125 194.096497 71017.382812 197.1073 60512.449219 205.076096 65778.78125 206.084 83252.53125 207.0681 264561.25 207.091705 902999.6875 208.075607 91213.070312 208.099503 141453.296875 209.107193 29741.630859 220.099594 35904.5 221.107407 77608.867188 223.123001 137705.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013936808 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Erginine; Isolysergic acid amide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14+/m0/s1 INCHIAUX=GENAHGKEFJLNJB-IINYFYTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936808 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936808 SCANS=3027 42.0336 45867.5 44.049301 824424.5 44.051498 32700.5 55.017601 75429.3125 72.044098 37040.738281 115.054001 94668.320312 127.0541 41324.660156 128.061798 63797.738281 129.069702 70565.351562 130.064896 26497.289062 139.054092 111743.039062 140.061905 234946.40625 141.069702 56471.738281 145.064606 90709.679688 151.054199 29075.980469 152.061905 898858.625 153.057098 172216.15625 153.069702 838615.875 154.064896 610346.9375 155.060104 58132.960938 155.072906 82475.78125 163.054199 38287.570312 164.061905 207185.15625 165.069702 229714.125 166.065002 165937.015625 167.0728 678273.75 168.080795 58086.171875 169.064606 82992.570312 171.080307 32828.488281 178.065002 155737.265625 179.072998 126589.078125 180.057297 99564.90625 180.080704 651069.125 181.075897 160749.25 181.0896 37281.851562 182.083694 184438.625 190.065002 70572.703125 191.072906 298764.0625 192.080704 150304.375 193.076004 197576.171875 194.096405 64203.378906 205.076004 116705.898438 206.083801 184415.3125 207.0681 145241.265625 207.091599 786558.6875 208.099396 76293.242188 220.099503 27576.990234 221.1073 44655.519531 223.123001 65698.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013936809 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Erginine; Isolysergic acid amide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(N)=O INCHI=InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14+/m0/s1 INCHIAUX=GENAHGKEFJLNJB-IINYFYTJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936809 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936809 SCANS=3028 55.0177 47591.121094 72.044197 47785.960938 115.0541 96784.640625 126.046303 90301.203125 127.054199 98624.390625 128.061996 53064.628906 139.054199 366342.40625 140.061996 106006.390625 145.064804 127809.867188 151.054199 82298.359375 152.061996 782947.75 153.057205 100837.078125 153.069901 401531.09375 154.065094 333920.125 155.060303 84961.78125 163.054199 97861.8125 164.062103 140570.265625 165.070007 138210.59375 166.065094 121270.671875 167.072906 395720.71875 168.080795 95008.828125 169.064697 120052.390625 178.065201 113639.203125 179.073196 80708.679688 180.080795 907032.625 181.075699 61115.210938 181.089401 54790.140625 182.083694 208258.671875 182.097504 48332.058594 190.065201 63675.769531 191.072998 232978.671875 192.080902 257379.515625 193.076096 149008.765625 194.096603 80333.351562 197.107498 202368.90625 205.076202 101242.820312 206.084 96286.523438 207.068207 181888.359375 207.091797 703259.3125 208.075806 456371.625 208.099594 421864.375 221.107498 115912.421875 223.123093 431624.125 END IONS BEGIN IONS TITLE=CCMSLIB00013936810 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Elymoclavine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C=C(CO)CN2C INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1 INCHIAUX=DAVNRFCJMIONPO-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936810 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936810 SCANS=3029 44.049301 179165.3125 168.080597 66619.5625 181.088699 19091.130859 183.091507 37332.820312 194.096298 57859.46875 195.995697 75968.78125 196.111801 125438.09375 197.107101 66677.632812 198.091293 19334.580078 206.096298 99361.609375 208.112198 30667.900391 210.091003 27211.580078 212.106796 290753.5 224.106903 694711.4375 225.138504 87016.578125 237.138504 152510.421875 240.125702 84407.773438 255.032898 22312.900391 255.1492 8415634.0 256.15741 17937.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013936811 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Elymoclavine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C=C(CO)CN2C INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1 INCHIAUX=DAVNRFCJMIONPO-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936811 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936811 SCANS=3030 44.049301 863626.4375 130.065002 34604.570312 144.080704 37776.898438 154.065094 41535.691406 156.080704 51725.71875 167.072906 67128.359375 168.080704 196201.28125 172.099396 117198.359375 180.080795 60675.988281 181.088593 135819.53125 182.096603 61294.371094 183.091705 78822.789062 184.112305 79018.226562 191.072906 52175.671875 194.096497 208469.234375 195.104202 43897.601562 195.995697 87697.367188 196.112 332170.0 197.1073 203925.8125 206.096405 264976.46875 208.112106 75880.242188 209.083603 67947.953125 212.106903 231854.046875 222.115295 56836.160156 224.106995 528865.5 225.138702 99666.703125 237.138702 147885.875 240.125793 288110.4375 255.149307 949305.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013936812 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Elymoclavine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C=C(CO)CN2C INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1 INCHIAUX=DAVNRFCJMIONPO-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936812 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936812 SCANS=3031 42.033699 39636.320312 44.049301 982774.8125 130.065094 60691.460938 144.080704 98160.921875 154.065094 112953.046875 155.072906 51287.160156 156.080795 79460.132812 167.072906 193726.75 168.080795 240531.40625 172.099503 120583.757812 179.085693 68069.273438 180.080902 168915.34375 181.088593 347661.78125 182.083694 115897.148438 182.097198 50588.039062 183.091705 91697.578125 184.112396 89342.59375 191.072998 160550.15625 192.080902 94090.453125 193.088699 93072.953125 194.096603 266378.5625 195.104294 51590.0 195.995697 46035.441406 196.112106 206066.53125 197.107407 222762.0625 206.096497 174124.9375 208.112198 42362.75 209.083603 69493.632812 209.107407 47370.980469 221.107498 40414.828125 222.115402 67206.53125 223.123093 84595.976562 224.107101 123094.1875 240.126007 164940.75 255.149506 61163.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013936813 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Elymoclavine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C=C(CO)CN2C INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1 INCHIAUX=DAVNRFCJMIONPO-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936813 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936813 SCANS=3032 42.033699 65685.367188 43.017601 26571.880859 44.049301 951929.0625 44.051498 27192.140625 129.069794 61035.199219 130.065094 104851.632812 131.072906 36987.710938 141.069794 33448.578125 143.072906 35979.28125 144.080795 133593.0625 153.070007 54225.5 154.065094 235287.34375 155.072998 58375.421875 156.080795 84907.921875 165.069901 70724.117188 167.072906 288701.21875 167.086105 29082.900391 168.000793 38694.230469 168.080902 208634.640625 169.075607 28772.470703 169.089005 45153.839844 170.096802 26956.570312 171.091705 49352.351562 172.099594 35510.429688 178.077896 36763.050781 179.0858 63629.820312 180.080902 307992.59375 181.088699 353594.375 182.083694 151445.125 182.097397 31020.869141 183.091705 98409.0625 184.112595 26391.849609 191.073105 183159.28125 192.080902 236412.609375 193.088806 86179.140625 194.096603 181739.96875 195.104507 32552.179688 196.112305 43282.820312 197.107498 99488.21875 204.080994 45424.820312 206.096603 46875.371094 207.091904 54420.628906 208.075897 30479.900391 209.083801 26544.730469 209.107498 55745.808594 221.107605 57898.910156 223.123199 96337.03125 239.118195 34193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013936814 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Elymoclavine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C=C(CO)CN2C INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1 INCHIAUX=DAVNRFCJMIONPO-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936814 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936814 SCANS=3033 42.033699 83218.046875 43.017601 27584.449219 44.049301 926326.4375 115.054199 59663.308594 117.057297 24288.470703 128.061996 47210.789062 129.069794 75994.921875 130.065094 158833.671875 131.072906 23663.150391 140.062103 32858.660156 140.989807 33506.019531 141.069794 62766.671875 143.072998 61553.878906 144.080795 114652.796875 145.064804 25250.050781 152.062103 93081.34375 153.057098 39603.378906 153.070007 102086.296875 154.065094 345508.59375 155.060303 34598.910156 155.073105 45765.589844 156.080902 68921.101562 157.076004 23615.220703 164.062103 65815.296875 165.069901 129168.5 166.065094 44172.058594 167.072998 327759.09375 168.067795 22964.740234 168.080902 161544.203125 169.075897 39158.578125 169.089203 26737.589844 171.091797 33031.140625 178.077896 69355.867188 179.085999 31665.669922 180.080902 471249.90625 181.088898 178041.609375 182.083694 87494.75 182.097504 22477.910156 183.091797 84547.3125 190.065201 22588.029297 191.072998 151513.40625 192.080795 294583.59375 193.088806 56319.199219 194.096603 110719.492188 197.107407 22994.910156 204.080994 57700.261719 206.084 24125.689453 207.091797 51858.71875 208.075806 24331.859375 208.099701 24508.449219 209.107407 25942.289062 221.107498 36994.238281 223.123093 65496.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013936815 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Elymoclavine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C=C(CO)CN2C INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1 INCHIAUX=DAVNRFCJMIONPO-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936815 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936815 SCANS=3034 42.0336 83197.507812 43.017601 27544.970703 44.049301 783710.75 115.0541 123516.851562 117.057198 28135.449219 127.0541 30379.070312 128.061996 77318.257812 129.069794 51431.058594 130.065002 170353.125 139.054199 48448.421875 140.061996 63630.46875 140.989807 26586.529297 141.069794 64010.261719 143.072906 62700.351562 144.080795 62814.328125 145.064804 58917.121094 152.061996 187373.375 153.057098 45336.960938 153.070007 114075.078125 154.065094 332874.625 155.060303 56425.808594 155.073196 32492.939453 156.080902 44574.480469 164.062103 92911.929688 165.069901 188488.1875 166.066299 84986.210938 167.073196 263718.875 168.077698 123345.398438 169.071304 41506.609375 178.075607 74396.101562 179.074402 36226.289062 180.080902 423757.25 181.083206 82001.59375 182.087296 39855.71875 183.091904 41606.019531 190.065598 26511.589844 191.073105 145591.5 192.080902 200390.390625 193.086105 37232.371094 194.096695 54063.089844 204.080994 47944.378906 206.084106 27428.939453 207.091995 50947.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013936816 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Elymoclavine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C=C(CO)CN2C INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1 INCHIAUX=DAVNRFCJMIONPO-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936816 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936816 SCANS=3035 44.049301 640484.0625 77.038399 40604.941406 95.048897 43463.859375 115.0541 138584.90625 127.054199 52775.441406 128.061905 64185.621094 129.069794 38535.261719 130.065002 115283.4375 139.054199 119581.84375 141.069794 37865.660156 143.072906 36374.480469 144.080704 71191.84375 145.064697 59307.050781 147.688293 44691.410156 152.061996 205159.0625 153.070007 64773.179688 154.065094 225567.953125 155.060196 48978.609375 155.073105 33321.410156 156.080795 49221.390625 163.054199 55124.410156 164.062103 100885.921875 165.069901 147511.265625 166.065094 61413.410156 167.072906 218991.453125 168.080795 121099.34375 180.080795 284644.21875 181.088699 166483.578125 182.083694 71933.0625 183.091599 57191.078125 191.072998 149949.953125 192.080795 164413.21875 193.088699 52899.011719 194.096497 112131.953125 196.112106 37877.058594 197.107407 62238.449219 204.080902 37114.679688 207.091797 42539.96875 223.123093 55417.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013936817 PEPMASS=326.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrine; Ergonovine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-XTQGRXLLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936817 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936817 SCANS=3036 40.124401 120.5 40.535599 996.72998 40.6283 145.229996 40.731701 810.330017 40.885201 117.849998 40.967701 164.669998 41.051601 798.369995 41.616798 136.190002 41.7104 832.359985 41.931099 886.080017 41.995201 148.660004 42.1563 138.800003 42.209202 424.619995 42.250702 130.559998 42.3876 128.330002 42.600201 155.169998 42.618999 133.270004 42.690601 109.629997 42.890202 128.380005 42.9053 121.800003 43.0369 145.410004 43.052601 126.129997 43.0564 1007.320007 43.1875 120.230003 43.195099 133.149994 43.273399 149.889999 43.5826 128.149994 43.940701 971.960022 43.964001 135.699997 44.0481 125.300003 44.069901 137.199997 44.346901 137.330002 44.456402 130.800003 44.4701 152.539993 44.4916 130.970001 44.5037 128.75 44.527901 127.699997 44.573002 355.690002 44.675098 118.089996 44.689499 123.529999 45.012699 153.360001 45.028301 478.73999 45.189301 130.899994 45.313099 147.009995 45.319302 246.710007 45.430401 140.639999 45.505299 456.880005 45.509701 126.559998 45.536499 114.699997 45.749699 118.190002 45.764 158.130005 45.937099 377.48999 46.145 688.22998 46.302601 809.5 46.354198 141.460007 46.393799 132.179993 46.429501 135.330002 46.583 131.220001 46.900799 136.119995 47.050201 123.150002 47.123001 136.270004 47.3829 140.860001 47.4417 129.020004 47.5592 129.639999 47.7295 153.779999 47.780701 137.039993 48.0439 138.169998 48.071701 143.410004 48.0784 133.539993 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104.860001 140.399994 104.9133 344.540009 105.708298 131.330002 106.207298 138.610001 106.231903 142.440002 106.552696 187.110001 107.764702 136.949997 107.835899 997.179993 107.879501 184.039993 107.948601 169.820007 108.342796 487.470001 108.846603 391.640015 108.8554 133.199997 109.062202 140.130005 109.315903 160.639999 110.124901 419.339996 110.168198 228.169998 110.240997 265.209991 111.564697 149.5 112.042198 136.800003 112.075401 1690.439941 112.523003 137.350006 112.581398 268.76001 112.632599 192.220001 112.658501 131.119995 113.069603 137.190002 113.180603 126.769997 113.867699 126.07 114.1147 150.389999 114.330498 161.220001 114.850197 138.039993 115.263802 148.369995 115.679298 140.570007 115.900002 135.440002 115.994499 139.470001 116.265404 148.199997 116.388298 171.479996 116.397598 188.429993 116.540199 131.399994 116.740799 151.949997 117.053802 129.610001 117.505402 119.900002 117.605698 136.300003 118.584297 142.770004 119.069199 135.570007 119.560799 141.899994 120.4487 176.100006 120.9981 163.020004 121.283203 145.059998 122.084801 131.380005 122.856003 136.470001 124.001801 152.610001 125.447998 136.009995 126.029297 127.199997 126.490997 574.27002 126.788101 345.670013 128.034103 144.490005 128.619095 134.350006 129.048401 146.330002 130.077499 403.170013 130.086105 2056.72998 131.285706 152.880005 131.843002 151.800003 131.8591 406.950012 131.927002 148.610001 132.7005 135.009995 133.718796 133.490005 134.238098 178.820007 134.415604 160.369995 135.264404 153.580002 136.956604 415.380005 137.988098 117.040001 138.440704 151.399994 138.688904 125.300003 138.911804 143.75 139.713303 153.460007 139.755997 142.729996 139.947601 305.829987 140.688507 148.690002 142.197006 140.850006 142.347 137.410004 142.988205 180.929993 143.513397 144.720001 143.579803 144.229996 144.682404 145.559998 145.012894 352.579987 145.273605 140.350006 145.556 316.720001 146.070801 131.039993 148.011093 162.809998 148.059204 152.779999 148.070297 917.950012 148.929306 142.460007 150.0186 849.900024 150.382599 136.660004 150.797195 149.089996 151.314896 199.490005 151.461899 156.229996 152.256302 143.259995 152.436493 159.690002 152.539597 143.210007 152.8479 163.660004 154.662598 1613.780029 154.675903 1532.530029 155.624695 141.429993 155.981293 145.289993 159.216904 157.889999 159.385605 180.380005 160.002899 125.910004 160.040405 149.119995 160.850006 138.699997 161.0383 130.919998 161.314407 155.600006 163.330902 141.009995 163.377106 159.949997 164.314804 145.009995 164.616592 131.660004 168.080795 8203.120117 168.798706 162.289993 169.590698 153.160004 170.096207 152.339996 170.183304 363.339996 171.251694 133.289993 171.410995 137.389999 172.017303 1026.72998 173.948105 148.410004 174.897202 143.210007 177.306305 131.589996 178.489304 145.770004 179.481506 152.399994 180.080902 2007.849976 180.129196 163.490005 180.263 134.360001 183.7733 146.389999 184.632904 369.440002 184.977905 417.920013 189.7724 142.179993 192.080902 2131.399902 192.307098 1148.73999 192.453598 127.480003 194.062698 800.919983 194.097794 1469.22998 195.497192 141.919998 195.590393 134.919998 195.995804 3904.399902 197.1073 51353.609375 197.125702 207.220001 198.363998 175.449997 198.835495 153.899994 200.371704 171.929993 200.839401 134.110001 202.203094 131.080002 207.923706 143.279999 208.075699 157789.625 208.098099 1004.659973 210.247299 146.559998 210.515503 131.899994 210.798096 664.289978 210.871307 131.279999 214.542603 144.369995 216.0112 167.710007 216.529999 134.639999 217.906006 165.869995 218.990204 154.699997 219.638901 205.679993 219.834702 143.679993 221.106995 482.029999 221.474701 142.240005 221.725601 1037.369995 222.206299 905.090027 222.259598 147.0 223.122894 187539.203125 223.173096 139.429993 223.822296 138.229996 224.095306 181.070007 224.680099 133.660004 225.020203 141.539993 225.139404 1470.319946 225.216599 128.309998 225.818802 223.279999 228.4552 137.320007 230.908295 138.369995 232.089203 145.660004 235.512604 144.289993 237.277893 491.600006 237.374802 135.229996 237.563507 161.020004 238.006699 2245.800049 240.030594 155.740005 240.295807 161.75 242.283905 133.130005 242.623596 147.139999 244.892395 129.059998 245.887299 150.639999 246.326202 459.890015 251.117996 31680.490234 253.569901 157.770004 255.881897 147.410004 257.02771 535.340027 261.699188 143.580002 263.816193 133.279999 265.101196 1083.329956 265.133606 337986.1875 265.443512 142.080002 265.894104 131.259995 267.410004 151.380005 269.128693 23250.529297 270.196899 142.300003 270.292389 138.809998 272.77121 134.460007 273.572906 153.660004 273.936615 144.979996 275.66449 159.949997 276.339813 174.039993 278.545807 158.0 282.87381 141.139999 283.144196 285887.28125 283.964905 315.399994 285.104492 129.779999 287.66629 144.779999 288.2836 146.940002 294.553986 390.040009 294.636292 150.360001 295.144287 2395.629883 297.084595 141.470001 300.216797 166.740005 303.900909 212.119995 305.810608 150.460007 306.702209 470.880005 306.786591 195.210007 307.726807 149.539993 307.930298 123.849998 308.175812 92098.4375 308.216187 157.570007 311.161896 2334.699951 319.271301 146.360001 323.327515 156.350006 324.7323 9488.870117 325.862213 145.880005 326.186401 7207605.0 327.189911 25946.0 327.650696 11027.719727 328.424988 154.729996 330.207092 164.949997 330.868988 149.600006 334.673096 148.440002 END IONS BEGIN IONS TITLE=CCMSLIB00013936818 PEPMASS=326.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrine; Ergonovine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-XTQGRXLLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936818 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936818 SCANS=3037 40.556801 251.839996 43.6656 281.26001 44.0476 270.609985 44.0494 44796.691406 50.2239 257.059998 52.561401 260.559998 52.916698 2249.449951 52.918098 4751.899902 52.919601 4840.569824 52.921101 325.380005 55.017899 363.200012 57.637699 256.73999 58.064999 140785.015625 58.068199 1059.880005 58.121601 243.940002 59.048901 1302.47998 62.932301 267.890015 64.264397 249.289993 66.725403 246.660004 68.9953 234.570007 69.423599 352.980011 76.0709 301.559998 76.0755 56223.328125 80.126801 275.570007 80.825104 235.279999 84.044296 4897.560059 86.059998 1326.829956 88.0756 7773.600098 91.261002 256.179993 94.065102 667.849976 112.066803 413.920013 112.0755 44620.519531 113.059502 2160.340088 130.065094 1850.189941 130.086105 48521.269531 144.080902 2949.810059 152.063599 2302.899902 154.065704 2597.399902 154.663605 674.369995 154.676605 1337.640015 156.081696 768.700012 159.113403 1246.26001 167.074097 1573.810059 168.065506 477.309998 168.080902 112631.1875 168.097198 342.119995 172.366394 244.889999 180.063904 437.959991 180.080902 104684.4375 180.098999 599.140015 181.085602 268.850006 182.082001 2343.830078 182.096603 25505.269531 185.727905 248.910004 189.250702 244.830002 190.064194 1350.079956 191.073196 3450.379883 192.061203 278.73999 192.080795 71976.492188 193.076904 1284.130005 193.090805 402.350006 194.079407 389.779999 194.096603 51347.328125 195.103806 385.410004 195.995895 18613.269531 196.097794 324.839996 196.112305 3100.5 197.107407 426618.875 197.251801 313.910004 206.087708 1513.660034 207.068604 9880.540039 207.092194 22959.779297 207.335693 2583.590088 208.075806 2344837.5 208.098602 70615.953125 208.819 2469.48999 209.0793 4988.459961 209.107498 4835.529785 210.091904 1343.76001 210.115494 1260.75 220.076096 3720.02002 220.099899 16347.719727 221.085999 248.529999 221.107605 67830.1875 221.130905 669.450012 222.092697 1369.76001 222.115494 16554.509766 222.299805 2706.929932 223.123093 2263505.0 223.952606 1940.130005 224.094696 18958.119141 224.127502 8479.150391 225.102295 27713.119141 225.138794 55729.199219 226.085693 244.380005 226.815094 297.359985 233.107803 7147.200195 236.094193 1594.530029 237.138702 4964.419922 239.118103 4039.689941 249.371094 314.679993 250.134598 2190.280029 251.087296 1066.76001 251.118195 259620.703125 254.106201 985.119995 255.150208 921.169983 256.36911 277.76001 259.659302 276.209991 265.133789 419439.375 266.118011 14894.669922 269.095398 774.820007 269.128815 78180.882812 269.158997 672.47998 271.09549 288.440002 274.73941 500.829987 283.144409 411075.96875 288.097992 287.880005 293.152496 544.419983 295.144104 13871.320312 300.014496 265.100006 308.175995 30369.109375 311.163208 64348.171875 324.171387 389.420013 324.730988 1169.290039 326.186707 1665314.0 327.190308 6226.560059 327.649597 1519.390015 END IONS BEGIN IONS TITLE=CCMSLIB00013936819 PEPMASS=326.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrine; Ergonovine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-XTQGRXLLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936819 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936819 SCANS=3038 44.049301 138286.953125 58.064899 101304.5625 168.080795 172353.234375 180.080795 551713.25 182.096695 113851.523438 191.072998 109301.40625 192.080795 277786.78125 194.096603 140322.1875 197.107407 492807.8125 207.068207 147911.78125 207.091904 206322.953125 208.075806 3506625.25 208.099106 841826.6875 221.107498 201465.109375 222.115402 93080.507812 223.123093 2182888.75 251.118301 119969.8125 265.133911 101295.6875 326.18689 82433.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013936820 PEPMASS=326.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrine; Ergonovine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-XTQGRXLLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936820 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936820 SCANS=3039 44.0494 197217.84375 58.064999 66901.898438 153.070007 93650.28125 154.065201 122526.398438 167.072998 170823.09375 168.080902 189733.046875 180.080902 941462.875 181.064697 72907.820312 181.088898 75998.507812 182.083603 178221.875 182.097198 122262.539062 190.065201 241772.234375 191.073105 576524.8125 192.080902 386716.375 193.076096 186731.265625 194.096695 149089.6875 197.107498 347238.15625 207.068207 790088.0 207.091797 825336.25 208.075806 2022448.875 208.099396 933054.0 220.099792 71932.546875 221.107498 235473.96875 222.115402 95535.710938 223.123093 643230.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013936821 PEPMASS=326.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrine; Ergonovine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-XTQGRXLLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936821 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936821 SCANS=3040 44.049301 214690.171875 58.064999 56191.570312 129.069901 63549.269531 152.062103 96249.796875 153.057297 53066.320312 153.069901 409983.40625 154.065094 318278.96875 156.080795 47112.871094 164.062103 68940.101562 165.070007 103215.289062 167.072998 380505.8125 168.080902 165443.4375 178.065201 48448.558594 179.073105 136835.0625 180.057999 65500.46875 180.080902 942156.4375 181.064606 156122.109375 181.088104 119718.507812 182.083801 255545.109375 182.097504 51916.121094 190.065201 319052.625 191.073105 944482.0 192.080902 312969.40625 193.076202 297253.53125 194.096695 112507.359375 197.107605 143763.234375 205.076294 90427.179688 206.084198 83442.179688 207.068207 1226334.25 207.091797 1345958.625 208.075806 570307.0 208.099594 369799.25 209.107407 42556.210938 220.099792 65576.773438 221.107605 171468.921875 222.115402 42477.691406 223.123199 157047.875 END IONS BEGIN IONS TITLE=CCMSLIB00013936822 PEPMASS=326.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergometrine; Ergonovine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-XTQGRXLLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936822 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936822 SCANS=3041 44.049198 215752.390625 129.069595 71098.726562 152.061798 458650.53125 153.057205 96722.8125 153.069702 658734.125 154.064896 471981.625 163.054092 66355.3125 164.061905 320742.34375 165.069702 160996.515625 166.064896 63167.28125 167.072693 455525.40625 168.080704 96934.9375 178.064896 225941.90625 179.072906 281570.15625 180.057007 283293.125 180.080597 634541.1875 181.068695 211737.96875 182.083893 174154.484375 190.065002 255731.5625 191.0728 786207.9375 192.080597 177616.28125 193.075897 286224.25 194.096405 78985.578125 205.076004 134954.03125 206.083801 152920.515625 207.067902 846051.25 207.091507 1151854.375 208.0755 97126.796875 208.099304 100358.726562 221.1073 91482.257812 END IONS BEGIN IONS TITLE=CCMSLIB00013936823 PEPMASS=326.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergometrine; Ergonovine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1 INCHI=InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1 INCHIAUX=WVVSZNPYNCNODU-XTQGRXLLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936823 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936823 SCANS=3042 139.054199 94456.15625 152.061996 715806.625 153.057205 73849.492188 153.069901 277731.28125 154.065094 289008.21875 163.054306 104865.453125 164.062103 287835.1875 165.069901 98992.40625 166.065201 96636.359375 167.072998 225603.28125 168.080902 120069.851562 169.064804 71457.007812 178.065201 220386.53125 179.073196 113767.929688 180.057404 123092.648438 180.080795 660916.625 182.083603 113182.773438 190.065201 189926.34375 191.073105 479421.125 192.080902 221353.59375 193.076096 167814.375 194.096603 99791.007812 197.107498 212022.484375 205.076294 112529.21875 206.084106 116662.398438 207.068207 611858.1875 207.091797 727990.75 208.075806 1505854.875 208.099396 498056.375 221.107605 163035.96875 223.123093 804239.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936824 PEPMASS=320.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@](O)(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14-,15+,17-/m1/s1 INCHIAUX=JEJREKXHLFEVHN-VJDHNPKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936824 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936824 SCANS=3043 52.917801 17266.140625 52.919498 13265.860352 91.054298 13097.860352 98.059998 10766.110352 119.049103 198422.125 137.059692 448034.6875 138.091293 741169.5625 156.101898 2136990.5 157.104599 1896.199951 302.138 1550.550049 320.149292 1880317.5 321.149811 4189.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013936825 PEPMASS=320.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@](O)(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14-,15+,17-/m1/s1 INCHIAUX=JEJREKXHLFEVHN-VJDHNPKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936825 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936825 SCANS=3044 82.065102 24134.359375 83.049103 22653.080078 91.054199 173209.90625 98.059998 191424.703125 110.096397 71776.882812 119.049202 1007608.3125 137.059799 379901.75 138.091293 2253593.5 156.102005 2509337.75 320.149506 671728.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013936826 PEPMASS=320.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@](O)(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14-,15+,17-/m1/s1 INCHIAUX=JEJREKXHLFEVHN-VJDHNPKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936826 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936826 SCANS=3045 42.0336 23460.910156 44.049198 28193.599609 52.9174 10193.009766 52.918701 10572.080078 52.919899 7946.569824 67.054001 8234.410156 70.064796 43513.46875 72.044098 10916.80957 74.0597 21485.710938 79.053902 34539.289062 81.033203 37047.039062 81.069603 26043.419922 82.064796 71072.40625 83.048798 66725.78125 84.080498 41554.691406 91.054001 707865.9375 94.064903 36762.46875 95.072701 11460.839844 96.044098 49011.519531 96.080498 66915.898438 97.052002 55606.058594 97.0644 13526.049805 98.059799 354395.625 107.048897 22312.589844 108.080597 16557.699219 110.059799 76670.03125 110.096298 251091.65625 119.049004 916803.25 120.080597 38016.171875 136.075806 8093.910156 137.059692 60132.160156 138.091293 2216890.25 139.098495 11889.599609 156.102005 2180960.5 320.150787 63103.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013936827 PEPMASS=320.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@](O)(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14-,15+,17-/m1/s1 INCHIAUX=JEJREKXHLFEVHN-VJDHNPKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936827 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936827 SCANS=3046 42.0336 62928.210938 44.049198 60554.601562 58.064899 16430.0 65.0383 15723.580078 67.053902 31291.439453 68.049202 21949.759766 70.064796 109916.757812 72.044098 23329.460938 74.0597 17292.699219 79.053902 106756.328125 81.033203 96293.570312 81.069603 57821.511719 82.064796 119643.617188 83.048798 101596.226562 84.044098 22052.720703 84.080498 56147.46875 86.0597 15333.509766 91.054001 1341616.125 94.064903 86646.859375 95.048897 27347.220703 95.072701 33283.558594 96.044197 62606.101562 96.080498 96688.8125 97.052002 156712.109375 97.0644 19254.099609 98.059799 385081.875 107.049004 31040.449219 108.080597 40865.871094 109.088501 15933.299805 110.059898 103179.46875 110.096298 365169.125 119.049004 404492.9375 120.080597 48010.371094 138.091293 1200122.75 156.102005 1649348.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936828 PEPMASS=320.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@](O)(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14-,15+,17-/m1/s1 INCHIAUX=JEJREKXHLFEVHN-VJDHNPKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936828 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936828 SCANS=3047 42.0336 112852.546875 44.049198 102348.289062 58.0648 37111.808594 65.0383 52408.261719 67.053902 54620.621094 68.049202 46262.679688 70.064796 159097.25 79.053902 175365.0625 81.033203 154750.546875 81.069603 70001.25 82.064796 143011.953125 83.048798 102315.5625 84.044098 41853.078125 84.080498 54108.660156 91.054001 1617301.125 94.064903 128020.6875 95.048897 65819.679688 95.072701 54183.171875 96.044098 53947.671875 96.080498 92216.84375 97.052002 243277.5625 98.059799 300634.8125 108.080597 62858.378906 110.059799 83431.382812 110.096199 289741.0 119.049004 110782.148438 120.080597 42376.871094 138.091293 480990.5625 156.102005 943355.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013936829 PEPMASS=320.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@](O)(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14-,15+,17-/m1/s1 INCHIAUX=JEJREKXHLFEVHN-VJDHNPKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936829 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936829 SCANS=3048 42.0336 153821.625 44.049198 127570.0625 55.053902 39928.628906 58.0648 47563.421875 65.0383 141258.375 67.053902 67453.078125 68.049202 67440.140625 70.064796 158319.140625 79.053902 185648.5 80.049202 43023.078125 81.033203 172155.515625 81.069603 59580.941406 82.064796 136088.734375 83.048798 84079.140625 84.044098 52003.621094 84.080498 41535.210938 91.053902 1594633.375 94.064903 162883.109375 95.048897 115478.523438 95.072601 58238.378906 96.044098 52467.519531 96.080498 64359.019531 97.052002 254034.765625 98.059799 185209.4375 108.080597 69941.59375 110.059799 47492.800781 110.096199 152882.734375 138.091293 156025.53125 156.102005 404752.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013936830 PEPMASS=320.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Anisodine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@](O)(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14-,15+,17-/m1/s1 INCHIAUX=JEJREKXHLFEVHN-VJDHNPKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936830 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936830 SCANS=3049 65.0382 149645.484375 67.053902 36510.269531 68.049103 43406.550781 70.064796 91803.632812 77.0383 33257.851562 79.053902 99293.546875 81.033203 100112.039062 81.069504 37595.261719 82.064796 90091.398438 83.048798 65067.691406 84.080498 34595.851562 91.053902 1094629.125 94.064796 105748.671875 95.048798 69653.867188 95.072601 33918.171875 96.044098 57695.089844 96.080498 56983.539062 97.051903 140439.234375 98.059799 217174.96875 108.080498 44425.410156 110.059799 58594.328125 110.096199 186643.59375 119.048897 273638.84375 138.091202 772683.3125 147.687393 39359.601562 156.101898 972198.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013936831 PEPMASS=304.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Scopolamine; Hyoscine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 INCHIAUX=STECJAGHUSJQJN-FWXGHANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936831 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936831 SCANS=3050 52.917599 19200.669922 52.919399 22521.300781 79.0541 4251.169922 81.033699 2700.73999 82.065102 2348.23999 84.080704 4967.049805 94.065102 4563.0 98.059998 35890.289062 103.054298 13027.889648 110.096397 94773.492188 120.081001 5095.180176 121.064796 290565.0625 138.0914 1601942.375 154.662598 2525.909912 156.102005 1730757.625 274.142914 2296.570068 286.143707 9448.160156 289.130096 3612.409912 304.15451 2885898.75 305.157715 5107.069824 END IONS BEGIN IONS TITLE=CCMSLIB00013936832 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Scopolamine; Hyoscine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 INCHIAUX=STECJAGHUSJQJN-FWXGHANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936832 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936832 SCANS=3051 79.054199 64912.808594 81.033501 25269.25 82.065102 36320.578125 83.049103 28467.960938 84.080704 50461.230469 94.065201 29518.160156 98.059998 224177.234375 103.054199 147165.484375 110.060097 30926.830078 110.096397 275855.90625 120.080902 29975.460938 121.064903 848758.4375 138.0914 2831501.5 156.102097 1219760.875 304.154694 577971.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013936833 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Scopolamine; Hyoscine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 INCHIAUX=STECJAGHUSJQJN-FWXGHANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936833 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936833 SCANS=3052 42.033699 43726.101562 44.049301 39014.921875 52.917301 5679.850098 52.918201 8288.269531 52.918999 6253.640137 52.9198 6569.120117 55.0541 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IONS BEGIN IONS TITLE=CCMSLIB00013936834 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Scopolamine; Hyoscine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 INCHIAUX=STECJAGHUSJQJN-FWXGHANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936834 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936834 SCANS=3053 42.0336 93252.546875 44.049198 64237.699219 67.053902 49973.109375 68.049202 30804.349609 70.064796 197380.296875 72.044098 37844.679688 77.0383 30750.279297 79.053902 294261.90625 81.033203 147139.265625 81.069603 60669.488281 82.064796 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98219.507812 110.096298 185133.6875 120.080597 33819.648438 121.064697 53971.171875 138.091293 551836.25 156.102005 100282.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013936836 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Scopolamine; Hyoscine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 INCHIAUX=STECJAGHUSJQJN-FWXGHANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936836 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936836 SCANS=3055 41.0383 19085.599609 42.0336 152116.8125 44.049198 96006.9375 51.022598 33011.621094 53.0383 35376.328125 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NAME="Scopolamine; Hyoscine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 INCHIAUX=STECJAGHUSJQJN-FWXGHANASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936837 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936837 SCANS=3056 51.022701 69928.132812 53.0383 25077.210938 65.0383 22808.050781 67.041298 23918.609375 67.053902 44920.960938 68.049202 47744.070312 70.064796 138052.265625 72.044098 21387.109375 77.0383 241073.859375 79.053902 204175.546875 80.049202 34229.730469 81.033203 117016.523438 81.056999 21969.169922 81.069603 35262.558594 82.064796 100534.90625 83.048798 31922.630859 84.080498 41171.851562 91.054001 99238.226562 93.069603 33606.050781 94.064903 123890.96875 95.048897 383139.84375 95.072701 36109.449219 96.044098 60642.398438 96.080498 60433.519531 97.052002 154860.015625 98.059799 122384.570312 102.046204 22287.349609 103.054001 934491.875 105.044502 96924.953125 108.080597 49058.808594 110.059898 78470.117188 110.096199 188032.0 120.080597 32357.949219 121.064598 195103.28125 138.091293 1026220.1875 147.670502 21646.050781 147.681702 25339.509766 147.689102 31274.199219 147.695297 18631.539062 147.702698 20756.980469 156.102005 156226.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013936838 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atropine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 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INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936838 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936838 SCANS=3057 52.916698 3737.320068 52.917599 4678.189941 52.918598 8941.400391 52.918999 12050.120117 52.919701 6559.560059 93.069504 43822.988281 103.055702 2828.409912 124.111603 649995.0 260.164795 21028.580078 288.955505 17963.769531 290.175201 12774069.0 291.178711 32362.199219 291.402802 15485.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013936839 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atropine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936839 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936839 SCANS=3058 41.038601 2076.52002 42.033798 1621.359985 44.049198 7208.549805 45.3661 1202.719971 45.368198 1396.339966 52.916302 954.039978 52.917099 3765.100098 52.917801 3131.060059 52.9188 3013.98999 52.9198 3111.040039 52.9212 622.27002 56.0494 2286.219971 57.057098 4165.27002 58.064899 1828.589966 67.053902 24070.509766 68.049202 2625.159912 70.064796 14166.679688 77.038399 7126.47998 79.054001 3026.75 80.0494 950.950012 81.069504 1349.949951 82.064697 29497.310547 83.072502 11636.639648 91.053802 70768.382812 93.069504 1022331.4375 93.076202 4238.100098 95.048698 14467.860352 95.072899 3150.800049 95.085098 43565.078125 96.075104 698.659973 96.080399 25323.080078 98.096001 19924.980469 103.054497 3168.870117 105.044296 1681.5 107.085098 2997.820068 107.370399 647.23999 121.064499 41970.761719 122.096199 2727.75 123.768402 5050.799805 123.772102 2250.790039 124.111702 6154251.0 124.453201 2142.330078 124.456902 5680.75 125.1194 99298.710938 131.048798 760.950012 140.107498 3217.590088 142.122406 49218.800781 154.663101 804.159973 169.086197 1238.599976 214.158493 10925.179688 242.154999 4246.620117 259.159607 1312.829956 260.164703 89366.65625 272.163208 829.22998 288.952515 4420.169922 290.175415 3659548.25 291.178101 8489.75 291.405701 3574.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013936840 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atropine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936840 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936840 SCANS=3059 41.038502 7785.410156 42.0336 10175.429688 44.049198 46978.050781 52.9175 6396.680176 52.9188 11802.660156 52.919701 5502.75 55.053902 6516.910156 56.049198 16153.280273 57.056999 29019.599609 58.0648 17499.470703 65.0383 9874.679688 67.053802 244930.859375 67.058296 7521.339844 68.049103 32668.630859 70.064796 83705.671875 77.0382 71657.117188 79.053802 37812.589844 81.069397 9919.370117 82.064697 177770.1875 83.072502 87593.757812 91.053802 551599.0 93.069504 3523536.0 94.064796 9256.209961 95.048698 167799.53125 95.072601 37552.199219 95.085098 219108.046875 96.080399 140940.421875 97.088203 9595.129883 98.096001 66670.898438 103.053802 79254.5 105.044403 38826.109375 107.085197 13990.099609 108.080498 5243.700195 109.088203 21875.400391 121.064499 203623.046875 122.0961 19795.740234 123.7705 8529.490234 124.111702 6412181.5 124.454498 8000.149902 125.1194 126740.851562 140.106705 35306.449219 142.122406 177084.265625 214.158905 19318.980469 260.164703 27572.650391 290.175415 396739.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013936841 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atropine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936841 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936841 SCANS=3060 44.049198 83083.75 67.053902 747020.0 68.049202 127217.851562 70.064796 152266.0625 77.0383 246323.90625 79.053902 101075.609375 82.064796 293234.875 83.072601 172230.359375 91.053902 1358973.5 93.069603 3745809.5 95.048798 598655.1875 95.072601 91304.507812 95.085197 277434.8125 96.080498 220951.015625 98.0961 92527.78125 103.053902 411618.1875 105.044502 144081.640625 109.088303 57906.558594 121.064499 211547.515625 124.111801 2708965.25 140.106796 71219.796875 142.122406 266449.375 END IONS BEGIN IONS TITLE=CCMSLIB00013936842 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atropine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936842 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936842 SCANS=3061 44.049198 87437.039062 51.022701 54927.320312 57.056999 60421.980469 58.0648 53706.238281 65.0383 123985.023438 67.053902 1086477.375 68.049103 259872.9375 70.064796 169856.765625 77.0382 478411.875 79.053902 131786.953125 82.064796 337856.4375 83.072601 164009.0 91.053902 1801639.0 93.069603 2350277.25 94.064796 86464.671875 95.048798 1142158.125 95.072601 101614.0 95.085197 191347.546875 96.080498 195523.0625 98.0961 119075.882812 103.053902 837658.625 105.044403 277016.90625 108.080498 67584.820312 109.088303 63033.480469 121.064499 89471.960938 124.111801 860246.5625 140.106705 57439.378906 142.122406 216717.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013936843 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atropine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936843 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936843 SCANS=3062 41.0383 81949.328125 42.0336 59509.148438 44.049198 75538.71875 51.022598 132570.125 55.053902 53907.710938 56.049198 53146.601562 57.056999 72522.648438 58.0648 59751.878906 65.0383 219872.625 67.053902 1102563.0 68.049103 365154.96875 70.064796 151571.1875 77.0382 694951.0 79.053902 129771.226562 80.049103 39021.441406 82.064796 324259.15625 83.072601 105366.507812 91.053902 1745249.625 93.069603 1110215.125 94.064796 118284.476562 95.048798 1521985.625 95.072502 79532.976562 95.085098 95293.53125 96.080399 144575.734375 98.0961 117736.34375 103.053902 976929.1875 105.044403 374180.28125 108.080399 96633.539062 109.088303 42976.839844 124.111801 243187.15625 142.122406 119838.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013936844 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Atropine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? INCHIAUX=RKUNBYITZUJHSG-SPUOUPEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936844 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936844 SCANS=3063 51.022598 185268.671875 65.0383 181200.203125 67.053902 638925.5625 68.049103 233313.578125 70.064796 109856.539062 77.0382 595104.8125 79.053902 87832.148438 82.064796 255809.625 83.072601 94453.890625 91.053902 1196549.625 93.069603 1977369.125 94.064796 76144.507812 95.048798 1019735.25 95.085197 142655.65625 96.080399 138030.984375 98.0961 81147.351562 103.053902 508009.15625 105.044403 255262.5 121.064499 103160.367188 124.111801 1976677.75 142.122406 147249.828125 290.175415 89026.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013936845 PEPMASS=306.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1 INCHIAUX=WTQYWNWRJNXDEG-RBZJEDDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936845 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936845 SCANS=3064 52.917301 5422.209961 52.9179 7561.02002 52.918598 7264.080078 52.919102 4582.299805 52.9198 4152.02002 82.064796 7801.660156 121.064598 10693.089844 122.096001 39553.511719 138.090805 20929.289062 139.094193 16597.900391 140.096497 8745.929688 140.106506 327817.53125 156.101303 18172.259766 157.104706 19610.439453 158.106705 14465.799805 276.160614 5194.569824 288.159302 13181.160156 304.848907 5691.72998 306.1698 5397977.0 307.173401 15665.549805 307.499298 5331.97998 END IONS BEGIN IONS TITLE=CCMSLIB00013936846 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1 INCHIAUX=WTQYWNWRJNXDEG-RBZJEDDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936846 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936846 SCANS=3065 58.064701 25210.220703 79.053802 21909.050781 81.069397 15951.849609 82.064598 129019.40625 91.053703 77782.96875 97.088097 36618.039062 103.053802 18041.519531 109.064301 40498.738281 121.064301 151195.234375 122.067703 12928.889648 122.095901 327952.875 138.090897 51271.761719 139.094299 41085.609375 140.096603 20149.869141 140.106506 3351932.75 141.113998 26327.480469 156.101501 17745.25 157.104797 17715.330078 158.106995 14703.950195 158.117294 21230.880859 276.159485 40604.519531 288.159393 17096.519531 306.169891 1771509.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936847 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1 INCHIAUX=WTQYWNWRJNXDEG-RBZJEDDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936847 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936847 SCANS=3066 42.0336 22411.5 43.017601 37046.371094 44.049198 44585.410156 52.9179 8621.299805 52.918701 6108.060059 52.919498 5651.540039 55.053902 9865.589844 56.049099 27571.859375 58.0648 145296.71875 67.053902 7580.720215 70.064796 22158.179688 72.043999 15089.0 73.051804 29863.189453 79.053802 154460.796875 81.056999 10712.299805 81.069504 130217.796875 82.064697 212218.046875 83.048698 66414.570312 83.072601 7828.009766 84.080498 6847.790039 91.053802 357054.09375 93.069504 38309.679688 94.064697 72261.132812 96.080399 47812.210938 97.088203 150384.296875 98.0597 16342.30957 98.0961 7125.029785 103.053802 136902.6875 104.057198 11732.820312 105.069397 5469.450195 107.072601 28845.070312 109.0644 140093.90625 110.095901 9815.139648 111.099503 5377.109863 120.080597 8554.160156 121.0644 235804.5625 122.067703 9960.849609 122.096001 626225.0 138.090897 56160.011719 139.094299 42713.199219 140.096497 20519.570312 140.106598 3824371.75 141.114105 26239.169922 156.101593 24126.369141 157.104904 7092.100098 158.117294 99949.4375 230.153702 9225.049805 276.159302 15299.969727 306.169891 189285.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013936848 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1 INCHIAUX=WTQYWNWRJNXDEG-RBZJEDDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936848 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936848 SCANS=3067 42.0336 64716.539062 43.017601 78021.34375 44.049198 91106.070312 55.053902 40435.730469 56.049198 67579.898438 58.0648 300891.25 67.053902 30374.369141 70.064796 46207.679688 72.044098 30385.609375 73.051903 86282.492188 79.053902 381095.09375 81.056999 36643.199219 81.069603 290455.78125 82.064796 227639.15625 83.048798 158141.234375 91.053902 678005.9375 93.069603 67424.960938 94.064903 165998.0 95.048897 35775.351562 96.080498 95261.460938 97.088303 191538.0625 103.054001 424644.125 107.072701 78010.570312 109.064598 150600.203125 121.064598 152394.15625 122.096298 568378.9375 138.091003 27916.5 140.106903 1876697.0 156.102005 44195.738281 158.117599 165992.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013936849 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1 INCHIAUX=WTQYWNWRJNXDEG-RBZJEDDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936849 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936849 SCANS=3068 42.0336 100979.96875 43.017601 94408.640625 44.049198 118494.25 55.053902 89798.929688 56.049198 87942.796875 58.0648 353467.65625 65.0383 36370.171875 67.053902 53722.21875 68.049202 56097.128906 70.064796 69575.320312 72.044098 32540.710938 73.051903 139759.671875 77.0383 42337.398438 79.053902 525180.0625 81.056999 63701.960938 81.069603 330542.0625 82.064796 249954.171875 83.048798 198747.109375 91.054001 811388.5 93.069603 57031.691406 94.064903 212751.046875 95.048897 131554.171875 96.080498 123178.15625 97.088402 132556.984375 103.054001 671140.25 107.0728 103417.382812 109.064598 88539.710938 121.064697 50767.980469 122.096298 280803.09375 140.106903 614704.125 156.102005 40899.789062 158.117706 140236.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013936850 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anisodamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 INCHI=InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1 INCHIAUX=WTQYWNWRJNXDEG-RBZJEDDUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936850 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936850 SCANS=3069 42.0336 113379.648438 43.017601 85624.648438 44.049198 113174.90625 53.0383 40455.789062 55.053902 110717.273438 56.049198 75075.9375 58.0284 44607.03125 58.0648 275322.875 65.0382 75917.75 67.053902 54582.53125 68.049103 79389.257812 70.064796 69156.757812 73.051804 134106.234375 77.0382 100962.21875 79.053902 482026.125 80.049103 39223.710938 81.056999 68622.023438 81.069504 227364.765625 82.064697 216442.90625 83.048798 137967.296875 91.053902 666352.125 93.069504 27994.759766 94.064796 172376.09375 95.048798 269004.625 96.080399 109972.476562 97.088203 58156.109375 103.053902 648325.5625 105.044403 66311.398438 106.064796 54891.148438 107.072601 83463.257812 109.064499 32785.640625 122.0961 97702.960938 140.106705 147513.46875 158.117401 63533.761719 END IONS BEGIN IONS TITLE=CCMSLIB00013936851 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Anisodamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1 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INCHIAUX=ZTVIKZXZYLEVOL-MCOXGKPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936852 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936852 SCANS=3071 41.804298 517.23999 44.973499 411.600006 45.541401 676.929993 46.5504 468.880005 48.834702 652.570007 52.9175 10946.099609 52.917999 1068.23999 52.918499 509.910004 52.919102 16249.169922 58.240799 471.309998 63.318501 473.799988 67.055099 461.470001 73.678596 664.869995 75.043701 9434.769531 75.4151 776.539978 84.115898 332.76001 92.315804 704.150024 93.069397 9417.410156 93.486702 820.340027 124.111603 160344.84375 138.339493 316.23999 140.968796 369.809998 142.122299 26417.509766 154.663101 969.75 154.680405 338.429993 179.634003 653.469971 202.122406 8619.570312 244.133301 13025.469727 246.3927 526.169983 250.244293 537.150024 255.982605 490.059998 275.022705 3323.919922 276.159393 3091949.5 277.162506 5503.240234 277.304108 3320.290039 END IONS BEGIN IONS TITLE=CCMSLIB00013936853 PEPMASS=276.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homatropine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15? 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INCHIAUX=ZTVIKZXZYLEVOL-MCOXGKPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936855 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936855 SCANS=3074 44.049198 17423.789062 52.918098 17381.619141 52.919498 8475.629883 55.053902 9701.769531 58.0648 35375.96875 65.0383 9176.94043 67.053902 160567.65625 68.049103 28313.390625 70.064796 25726.5 77.0382 48994.710938 79.053902 44387.328125 82.064796 40807.371094 83.072601 31264.640625 91.053902 288600.21875 93.069504 802807.9375 95.048798 132277.875 95.072601 17241.880859 95.085197 55063.71875 96.080399 36217.851562 98.0961 99823.421875 105.044403 33983.28125 107.048798 24258.390625 109.088303 10582.530273 124.111801 549686.875 142.122406 672092.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013936856 PEPMASS=276.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homatropine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15? INCHIAUX=ZTVIKZXZYLEVOL-MCOXGKPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936856 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936856 SCANS=3075 41.038399 12690.530273 42.0336 16343.320312 43.017601 6113.700195 44.049198 19179.230469 51.022701 10811.459961 51.939701 5950.740234 52.917801 14585.299805 52.919498 11269.469727 55.053902 21365.189453 56.049198 12746.980469 57.056999 20311.800781 58.0648 59867.070312 65.0382 26564.150391 67.053902 246963.0625 68.049103 57355.140625 69.069504 6857.689941 70.064796 33766.160156 77.0382 96005.828125 79.053902 87075.046875 81.069504 6033.5 82.064796 55200.421875 83.072601 33228.441406 91.053902 391263.78125 93.069504 518699.9375 94.064796 16070.0 95.048798 250653.109375 95.072601 20031.939453 95.085197 39303.648438 96.080399 35784.371094 98.0961 140193.828125 105.044403 62926.421875 107.048798 14102.839844 108.080399 12305.929688 109.088303 11556.790039 111.080101 7503.490234 124.111801 169589.15625 142.122406 361393.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013936857 PEPMASS=276.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Homatropine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15? INCHIAUX=ZTVIKZXZYLEVOL-MCOXGKPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936857 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936857 SCANS=3076 41.0383 21947.910156 42.0336 23842.919922 44.049198 19859.109375 51.022598 26287.019531 52.9179 14770.950195 52.919399 11025.5 55.053902 26327.570312 56.049198 18221.859375 57.056999 37968.410156 58.0648 60261.988281 65.0382 46469.011719 67.053902 243452.765625 68.049103 78481.34375 70.064796 32042.580078 77.0382 128978.070312 79.053902 105074.6875 82.064697 56722.308594 83.072601 24698.480469 91.053902 367643.5625 93.069504 245718.96875 94.064796 22751.070312 95.048798 317394.40625 95.072502 14453.269531 95.085098 18373.689453 96.080399 29289.820312 98.0961 111055.390625 105.044403 79620.242188 108.080498 18357.179688 109.088303 8371.580078 124.111702 48104.628906 142.122406 133458.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013936858 PEPMASS=276.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Homatropine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1 INCHI=InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15? INCHIAUX=ZTVIKZXZYLEVOL-MCOXGKPRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936858 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936858 SCANS=3077 51.022598 40700.589844 55.053902 13182.150391 56.049198 18552.939453 57.056999 26541.609375 58.0648 32272.070312 65.0382 37850.179688 67.053902 134344.703125 68.049103 53562.480469 70.064796 20549.740234 77.0382 103381.226562 79.053902 55991.078125 82.064697 40970.628906 83.072601 18381.990234 91.053902 236224.015625 93.069504 417588.96875 94.064796 14155.910156 95.048798 192796.515625 95.072502 10092.629883 95.085098 26752.019531 96.080399 23439.199219 98.0961 64872.328125 105.044403 48196.148438 107.048798 11641.700195 108.080498 9486.139648 124.111702 394991.1875 142.122406 350261.84375 147.667007 13272.19043 147.673294 15465.19043 147.681 24465.699219 147.687805 26817.640625 147.694794 24424.890625 147.701004 7656.419922 147.705505 15536.139648 276.159485 18716.439453 END IONS BEGIN IONS TITLE=CCMSLIB00013936859 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aposcopolamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(=C)C1=CC=CC=C1 INCHI=InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13-,14+,15-,16+ INCHIAUX=JJNVDCBKBUSUII-JGPUMOJJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936859 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936859 SCANS=3078 52.916901 4176.879883 52.917301 3201.040039 52.918201 11266.80957 52.9188 7127.620117 52.919498 5595.120117 52.919899 5860.810059 81.033302 13027.709961 82.064903 8788.950195 94.064697 20776.630859 103.053802 1328036.875 110.096001 366610.0625 120.080399 12801.919922 131.048706 423261.53125 138.090897 2640185.75 154.085693 18095.0 240.138 28122.449219 268.133209 170188.375 284.953705 3576.469971 286.14389 4951837.0 287.147705 10113.929688 287.343597 3786.409912 END IONS BEGIN IONS TITLE=CCMSLIB00013936860 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aposcopolamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(=C)C1=CC=CC=C1 INCHI=InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13-,14+,15-,16+ INCHIAUX=JJNVDCBKBUSUII-JGPUMOJJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936860 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936860 SCANS=3079 42.0336 16299.450195 44.049198 14691.070312 51.0229 3931.699951 52.917 2336.040039 52.917999 2572.620117 52.919601 3509.350098 57.033199 2744.790039 67.053902 14030.169922 68.049202 4870.080078 70.064697 38585.941406 72.043999 13070.629883 77.038498 7989.830078 79.053802 22233.939453 81.033096 57854.769531 81.069397 23353.619141 82.064697 49806.878906 93.069504 6148.169922 94.064697 67777.03125 95.048798 8255.620117 95.072601 9337.530273 96.043999 8740.759766 96.080399 15455.75 97.051804 19577.800781 97.064301 8485.570312 98.0597 9428.160156 102.045898 4079.929932 102.794502 2333.929932 103.053802 2668862.0 103.313904 3675.830078 107.048798 12002.669922 108.080399 22781.029297 109.088303 6409.709961 110.0597 38657.148438 110.096001 645388.3125 120.080399 46036.941406 131.048798 130692.007812 137.689606 5487.290039 138.091003 3846746.0 138.4944 5545.870117 139.094406 3381.659912 154.085999 18746.769531 268.132996 4304.149902 286.144104 693813.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013936861 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aposcopolamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(=C)C1=CC=CC=C1 INCHI=InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13-,14+,15-,16+ INCHIAUX=JJNVDCBKBUSUII-JGPUMOJJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936861 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936861 SCANS=3080 41.038502 2804.639893 42.0336 66351.46875 44.049198 43852.519531 51.022999 4462.990234 52.917 2818.100098 52.917801 6308.25 52.9188 12935.820312 52.9198 3467.76001 53.038399 4726.569824 55.054001 4641.140137 56.049198 9005.950195 57.033199 12138.05957 58.0285 3168.280029 60.044201 3626.060059 65.038498 2818.620117 67.041397 3463.340088 67.053902 50895.179688 68.049202 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BEGIN IONS TITLE=CCMSLIB00013936862 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aposcopolamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(=C)C1=CC=CC=C1 INCHI=InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13-,14+,15-,16+ INCHIAUX=JJNVDCBKBUSUII-JGPUMOJJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936862 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936862 SCANS=3081 41.038399 8120.490234 42.0336 133902.109375 44.049198 84558.867188 51.0228 9893.19043 52.917599 10470.919922 52.918598 9099.160156 53.0383 15703.150391 55.053902 12019.280273 56.049198 17295.689453 57.033199 20641.509766 58.0284 6022.930176 65.0383 8057.72998 67.041397 15244.549805 67.053902 79291.796875 68.049103 41129.691406 70.064796 337349.6875 72.043999 59151.5 77.0383 71049.773438 79.053902 171294.296875 80.049103 25132.169922 81.033203 253438.234375 81.056999 24235.009766 81.069504 70434.726562 82.064796 172666.1875 84.044098 19104.560547 91.053902 19382.599609 93.056999 12757.610352 93.069603 15195.450195 94.064796 177117.0625 95.048798 156136.265625 95.072601 70307.59375 96.044098 15724.969727 96.080498 38211.75 97.051903 143452.984375 97.064201 17586.259766 98.0597 10260.570312 102.046097 15962.879883 103.053902 3191356.5 105.044403 36539.160156 107.048798 33284.101562 107.072701 6703.220215 108.080498 85525.460938 109.088303 28228.669922 110.0597 151236.671875 110.0961 259365.875 120.080498 53343.53125 123.067497 9091.139648 138.091095 1728685.5 156.101593 21055.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013936863 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aposcopolamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(=C)C1=CC=CC=C1 INCHI=InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13-,14+,15-,16+ INCHIAUX=JJNVDCBKBUSUII-JGPUMOJJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936863 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936863 SCANS=3082 41.0383 16323.040039 42.0336 176343.484375 44.049198 110789.171875 51.022701 23292.019531 53.0383 33848.671875 55.053902 18363.25 56.049198 22036.179688 57.033199 21351.5 65.0383 16632.839844 67.041298 32894.171875 67.053902 86202.828125 68.049103 62082.5 70.064796 353247.0625 72.043999 53428.351562 77.0382 200579.6875 79.053902 186433.0 80.049103 43834.089844 81.033203 288123.875 81.056999 36672.308594 81.069504 53050.019531 82.064796 151932.484375 84.044098 22202.490234 91.053902 20875.390625 93.056999 20388.220703 94.064796 202581.40625 95.048798 455023.53125 95.072601 71828.109375 96.044098 20208.839844 96.080498 27388.650391 97.051903 141481.8125 102.046097 37467.019531 103.053902 2892146.25 105.044403 109545.851562 107.048798 23806.240234 108.080498 93021.609375 109.088303 20115.849609 110.0597 100148.242188 110.0961 101248.398438 120.080498 31452.900391 138.091095 632006.75 156.101593 24039.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013936864 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aposcopolamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(=C)C1=CC=CC=C1 INCHI=InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13-,14+,15-,16+ INCHIAUX=JJNVDCBKBUSUII-JGPUMOJJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936864 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936864 SCANS=3083 41.0383 26250.609375 42.0336 196241.234375 44.049198 120312.960938 51.022701 64597.121094 53.0383 54824.25 55.053902 20322.369141 56.049198 20795.529297 65.0382 27338.509766 67.041298 50551.878906 67.053902 75965.929688 68.049103 77740.539062 70.064796 269017.6875 72.043999 34658.238281 77.0382 418286.875 79.053902 149893.296875 80.049103 62668.421875 81.033203 265763.78125 81.056999 38500.078125 81.069504 31285.789062 82.064796 106393.429688 84.044098 18199.669922 91.053902 20706.800781 93.056999 29278.160156 94.064796 192327.375 95.048798 921833.5 95.072601 51411.808594 96.044098 26862.400391 97.051903 104850.359375 102.046097 64402.199219 103.053902 2204760.25 105.044403 231741.015625 108.080498 80174.0625 110.0597 52298.179688 110.0961 33950.890625 138.091095 181723.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013936865 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Aposcopolamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(=C)C1=CC=CC=C1 INCHI=InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13-,14+,15-,16+ INCHIAUX=JJNVDCBKBUSUII-JGPUMOJJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936865 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936865 SCANS=3084 51.022598 144798.5625 53.0383 36718.628906 67.041298 32082.449219 67.053902 58183.738281 68.049103 50795.070312 70.064796 201972.578125 72.043999 31223.820312 77.0382 466631.75 79.053902 112060.757812 80.049103 45712.53125 81.033096 191211.046875 81.0569 23067.380859 81.069504 39143.898438 82.064796 101764.210938 93.056999 22987.109375 94.064796 154212.15625 95.048798 607439.4375 95.072601 43118.058594 96.044098 21541.970703 96.080498 22808.199219 97.051903 87278.273438 102.046097 40182.480469 103.053902 2175175.0 105.044403 149338.515625 108.080399 64974.609375 110.0597 79174.21875 110.0961 164833.234375 120.080498 31370.830078 138.091095 1136083.5 147.670395 23007.150391 147.680099 26844.679688 147.686905 28646.990234 147.693893 26943.789062 147.703506 24564.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013936866 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morphine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35 INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 INCHIAUX=BQJCRHHNABKAKU-KBQPJGBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936866 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936866 SCANS=3085 52.9174 7875.680176 52.918201 9747.259766 52.919102 5445.490234 52.919701 6951.52002 154.6754 1807.079956 201.090607 9095.910156 211.076401 1912.939941 229.0858 14035.429688 268.13501 1769.680054 284.944794 5313.609863 286.14389 6140163.0 287.14679 21760.429688 287.348785 5510.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013936867 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morphine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35 INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 INCHIAUX=BQJCRHHNABKAKU-KBQPJGBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936867 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936867 SCANS=3086 58.064899 114761.21875 173.059494 69955.28125 183.0802 79354.09375 185.059494 83111.382812 201.090897 323478.53125 211.075195 125450.039062 229.085907 266814.375 268.133301 65476.460938 286.14389 3742006.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936868 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morphine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35 INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 INCHIAUX=BQJCRHHNABKAKU-KBQPJGBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936868 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936868 SCANS=3087 44.0494 137258.296875 58.064999 269919.53125 121.064697 57249.320312 123.043999 80733.296875 145.064804 135454.515625 147.044006 155461.375 153.069901 108389.773438 155.085495 228287.609375 157.064804 129736.898438 165.070007 227042.125 173.059692 239002.984375 173.0961 80275.898438 181.064804 203494.015625 181.101303 46911.921875 183.080505 383876.34375 185.059799 377414.625 187.075394 51633.570312 191.085693 124241.78125 193.064896 127486.039062 199.0755 110045.390625 201.091095 656438.75 209.059906 187350.8125 209.096207 57014.628906 211.0755 320004.65625 219.080597 73161.359375 221.096207 43258.441406 227.070496 113192.023438 229.086105 255310.46875 237.091202 47148.328125 268.133514 59976.019531 286.144196 894712.125 END IONS BEGIN IONS TITLE=CCMSLIB00013936869 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morphine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35 INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 INCHIAUX=BQJCRHHNABKAKU-KBQPJGBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936869 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936869 SCANS=3088 44.049301 157316.515625 55.017601 81369.648438 58.064899 180603.5625 91.054001 70250.398438 115.054001 60685.21875 117.069603 80905.039062 123.0438 104099.242188 129.069702 67260.140625 141.069702 82905.09375 145.064606 237439.25 147.043793 196095.34375 152.061905 54431.371094 153.069702 449150.15625 155.085297 431950.9375 157.064606 451743.5625 165.069702 557622.625 166.077499 65043.710938 171.044006 68668.296875 171.0802 68775.367188 173.059494 172679.203125 173.095901 62681.550781 181.064606 452356.125 183.080307 306495.1875 184.051697 69889.6875 185.059494 339083.46875 191.085403 144168.875 193.064697 67515.09375 198.067505 55846.25 199.075195 98549.59375 201.090897 212689.359375 209.059692 152840.890625 211.075302 147523.375 227.070206 64971.789062 286.144012 66759.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013936870 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morphine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35 INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 INCHIAUX=BQJCRHHNABKAKU-KBQPJGBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936870 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936870 SCANS=3089 44.049198 145316.09375 55.017601 89368.0 57.033199 46265.609375 58.0648 99092.726562 91.053902 117042.90625 95.048798 65902.742188 115.053902 189260.453125 117.069603 109965.78125 123.043701 79139.648438 128.061798 219474.515625 129.069595 173983.828125 131.048904 64335.871094 141.069595 130589.703125 144.056702 78223.0 145.064499 230007.84375 147.043793 172350.75 152.061798 306069.8125 153.069595 722195.875 154.077393 72428.203125 155.060394 68322.8125 155.085297 305695.96875 157.064606 564604.125 165.069595 684460.9375 166.077393 80325.992188 168.056793 76792.140625 169.064499 83771.851562 171.0439 93709.882812 171.0802 53591.128906 173.059494 66335.421875 178.077499 67306.453125 181.064606 416065.9375 183.0802 94975.96875 184.051697 131084.296875 185.059494 138823.671875 189.069702 58802.558594 190.077606 69990.648438 191.085297 73585.75 194.072403 47695.460938 209.059601 55931.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936871 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Morphine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35 INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 INCHIAUX=BQJCRHHNABKAKU-KBQPJGBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936871 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936871 SCANS=3090 44.049301 136666.203125 55.017601 74361.40625 58.064899 56492.109375 91.054001 171755.703125 95.048897 110695.53125 103.054001 64127.390625 115.054001 395184.9375 117.069603 83047.15625 127.054001 97309.71875 128.061798 553990.75 129.069702 214444.109375 131.048904 98907.671875 139.054092 57791.570312 141.069702 148955.796875 144.056793 82882.28125 145.064606 226332.9375 147.0439 117865.640625 152.061905 785968.4375 153.069702 630917.5 154.077499 70098.546875 155.060394 107471.296875 155.085297 114878.007812 157.064606 373128.46875 165.069702 667320.6875 166.077499 51501.75 168.0569 74595.890625 169.064606 133638.5625 171.0439 90775.429688 178.077606 72860.476562 181.064606 267889.75 184.051697 112547.65625 189.069794 111776.992188 END IONS BEGIN IONS TITLE=CCMSLIB00013936872 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Morphine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4O)=C35 INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 INCHIAUX=BQJCRHHNABKAKU-KBQPJGBKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936872 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936872 SCANS=3091 55.0177 50994.671875 58.064999 104346.796875 65.038399 37061.449219 77.038399 59652.648438 91.0541 119431.703125 95.049004 99165.007812 102.046303 43683.171875 103.0541 49457.308594 115.0541 352028.21875 117.069801 55303.828125 123.0439 54093.050781 126.046402 37273.929688 127.054199 86039.46875 128.061996 378449.375 129.069794 91103.757812 131.049103 51312.488281 139.054199 82140.039062 141.069794 97610.539062 144.057007 40145.480469 145.064804 196551.671875 147.044006 113683.25 152.061996 559374.8125 153.069794 356814.59375 155.060593 74770.078125 155.085495 185770.40625 157.064697 262315.625 164.062103 46581.988281 165.069901 465757.75 166.077606 36627.25 168.057007 38971.140625 169.064697 98451.09375 171.044098 54728.808594 173.059601 92298.648438 178.078003 37521.140625 181.064804 248051.65625 183.080399 157352.828125 184.051895 63281.449219 185.059692 179567.65625 189.069901 65343.449219 191.085602 71277.96875 193.064804 45041.898438 199.075394 53808.960938 201.091003 188040.6875 209.059799 90305.273438 211.075394 110219.539062 227.070404 47591.230469 229.085999 66602.140625 286.144012 246360.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013936873 PEPMASS=300.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Codeine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 INCHIAUX=OROGSEYTTFOCAN-DNJOTXNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936873 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936873 SCANS=3092 52.917 6710.720215 52.917599 7569.589844 52.918499 8732.099609 52.919201 4844.439941 52.919701 7641.470215 52.920101 2995.129883 58.064701 7088.77002 183.078293 2550.699951 215.106293 18953.990234 243.1017 23912.890625 282.150604 11600.339844 285.136292 3666.27002 298.871704 10226.049805 300.159485 7454773.5 301.162994 18958.029297 301.458588 9565.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013936874 PEPMASS=300.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Codeine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 INCHIAUX=OROGSEYTTFOCAN-DNJOTXNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936874 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936874 SCANS=3093 58.064899 180953.703125 161.059692 59394.351562 183.080399 117690.40625 187.075302 81676.710938 193.064804 58536.21875 199.075394 115286.390625 215.106705 412012.90625 225.091003 151965.40625 243.1017 292995.875 282.149109 91059.679688 300.159607 3344792.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936875 PEPMASS=300.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Codeine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 INCHIAUX=OROGSEYTTFOCAN-DNJOTXNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936875 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936875 SCANS=3094 44.0494 137641.890625 58.064999 349315.71875 137.059692 91311.78125 153.070007 62337.871094 155.085602 152600.375 159.080505 121251.351562 161.059799 191052.703125 165.070007 242026.171875 171.080505 107650.742188 175.0755 62033.589844 181.064896 157297.203125 183.080505 417447.71875 187.0755 200811.703125 187.111893 75505.523438 191.085693 67770.53125 193.064896 152341.71875 194.072693 93408.640625 197.096207 64952.550781 199.0755 420846.625 200.083206 57536.328125 209.059906 91122.890625 211.075607 63942.328125 213.091202 100241.617188 215.106796 616312.0 223.0755 60312.929688 225.091202 323046.59375 241.086105 121002.289062 243.101807 212387.34375 282.1492 49638.21875 300.15979 650511.125 END IONS BEGIN IONS TITLE=CCMSLIB00013936876 PEPMASS=300.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Codeine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 INCHIAUX=OROGSEYTTFOCAN-DNJOTXNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936876 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936876 SCANS=3095 44.0494 163054.625 55.0177 64003.921875 57.033401 42925.699219 58.064999 243701.640625 91.054199 40117.78125 115.054298 49729.859375 121.064796 39412.460938 128.062195 52003.019531 129.069901 49495.539062 137.059799 103387.96875 141.069901 114730.71875 144.057098 143247.515625 145.064896 35368.601562 152.062302 44705.898438 153.070007 311223.34375 154.077805 55884.53125 155.085602 312358.90625 156.057098 75254.539062 157.064896 38552.511719 158.0728 86345.117188 159.080597 137670.5 161.059799 224963.265625 165.070007 565374.5625 166.077805 62475.628906 167.085693 50518.230469 168.057205 111604.203125 169.064896 42883.230469 170.0728 41245.179688 171.080597 313521.53125 172.052002 49418.910156 172.088394 77163.390625 174.067703 37318.558594 175.075607 47349.0 178.078003 43005.570312 179.0858 42152.351562 181.064896 323916.03125 182.0728 118725.09375 183.080597 280266.53125 184.052002 32768.070312 185.059906 101290.882812 185.096298 36975.71875 186.067703 58093.171875 187.0755 112854.070312 187.111893 43852.25 191.0858 76141.40625 193.065094 107627.140625 194.0728 151243.015625 195.080597 49256.230469 197.059998 52092.941406 197.096298 45976.078125 198.067795 105860.070312 199.075607 348620.3125 200.083405 65156.730469 209.059998 70414.460938 210.067795 77712.578125 211.075607 48030.140625 212.083405 51062.078125 213.091202 73940.4375 215.106903 155682.796875 223.075607 75347.632812 225.0914 135664.234375 241.086197 63836.769531 300.160095 40646.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013936877 PEPMASS=300.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Codeine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 INCHIAUX=OROGSEYTTFOCAN-DNJOTXNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936877 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936877 SCANS=3096 44.0494 146657.15625 55.0177 67333.671875 58.064999 130519.289062 91.0541 69378.8125 95.049004 44914.769531 115.054199 167282.953125 128.061996 229861.578125 129.069901 111941.523438 137.059692 61967.511719 141.069901 238412.9375 144.057007 197731.953125 145.064804 65685.226562 152.062103 233323.84375 153.069901 586385.4375 154.077698 120000.382812 155.048996 59092.21875 155.085602 227228.703125 156.057007 128439.75 157.064804 67004.0 158.072693 86442.210938 159.080505 68835.03125 161.059799 175901.375 165.070007 709259.9375 166.077698 84407.078125 168.057098 136698.1875 169.064804 109429.796875 170.072693 59809.078125 171.044205 50356.738281 171.080505 282794.8125 172.051895 43241.058594 172.088303 50986.871094 178.077805 69403.46875 181.064896 311177.78125 182.072693 122938.570312 183.044205 110245.828125 183.080597 96220.882812 184.052002 59848.058594 185.059799 115062.539062 191.085602 46825.371094 193.065002 74969.742188 194.0728 97870.117188 197.059906 104182.976562 198.067703 107252.320312 199.0755 128235.703125 209.059998 44392.480469 210.067795 52014.480469 223.075607 43619.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013936878 PEPMASS=300.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Codeine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 INCHIAUX=OROGSEYTTFOCAN-DNJOTXNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936878 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936878 SCANS=3097 44.049301 130829.1875 55.017601 55738.449219 58.064899 70483.8125 91.054001 87076.3125 95.048897 68432.9375 103.054001 51933.300781 115.0541 381414.90625 116.061897 60795.339844 127.0541 52154.640625 128.061905 493996.0 129.069702 150897.546875 131.049103 68018.359375 139.054092 47198.238281 141.069794 304417.75 142.077606 41067.71875 143.049103 48074.28125 144.0569 156391.015625 145.064697 96890.71875 152.061996 558093.125 153.069794 599958.0 154.077606 106440.40625 155.048996 123670.070312 155.085495 95183.570312 156.0569 99591.4375 157.064697 71175.648438 158.072601 46417.898438 161.059692 92539.40625 164.062103 48094.128906 165.069794 705088.3125 166.077606 59419.519531 168.057007 118479.679688 169.064697 170110.453125 171.044098 49967.769531 171.080399 122265.070312 178.077698 79405.726562 181.064804 229475.9375 182.072601 63305.800781 183.044098 174063.859375 184.051804 49144.238281 185.059692 76728.476562 189.069901 64833.328125 193.064804 57617.550781 197.059799 84630.601562 198.067703 50293.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013936879 PEPMASS=300.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Codeine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 INCHIAUX=OROGSEYTTFOCAN-DNJOTXNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936879 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936879 SCANS=3098 58.064999 131853.296875 91.0541 56701.429688 95.049004 61165.859375 115.054199 357664.96875 127.054199 73922.007812 128.061996 293341.1875 129.069794 66785.359375 137.059692 49317.101562 139.054306 74829.46875 141.069794 178340.90625 144.057007 95949.742188 145.064804 85525.070312 152.061996 420487.375 153.069901 325936.65625 154.077698 51144.96875 155.048904 67119.796875 155.085495 138180.78125 156.057007 60747.851562 159.080505 63738.769531 161.059692 120712.6875 165.069901 488451.34375 168.057007 81442.976562 169.064804 99089.84375 171.080505 143182.984375 178.077805 48364.558594 181.064804 201882.734375 182.072693 62187.820312 183.044098 65250.371094 183.080505 160529.4375 185.059799 66631.539062 187.075394 67550.492188 193.064896 80570.828125 194.072601 73368.0 197.059799 49956.988281 198.067703 56172.300781 199.0755 195979.796875 209.059906 56104.679688 215.106796 174826.796875 225.091095 116700.101562 241.086105 55424.269531 243.101807 59945.519531 300.159698 199466.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013936880 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oripavine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)C1=CC=C2OC INCHI=InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 INCHIAUX=ZKLXUUYLEHCAMF-UUWFMWQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936880 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936880 SCANS=3099 42.0336 16127.44043 44.049198 41578.890625 52.917599 16810.289062 52.919102 16563.0 56.049198 31526.179688 58.0648 4743989.5 58.068199 100121.28125 58.069698 54658.230469 218.072403 27001.939453 221.095901 40833.941406 223.075104 50361.699219 237.090897 270071.0625 241.085693 46831.140625 249.090805 348657.65625 252.078094 24950.839844 255.101303 49533.628906 266.117706 18237.330078 267.10141 405162.0625 298.143707 712727.625 END IONS BEGIN IONS TITLE=CCMSLIB00013936881 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oripavine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)C1=CC=C2OC INCHI=InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 INCHIAUX=ZKLXUUYLEHCAMF-UUWFMWQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936881 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936881 SCANS=3100 42.0336 29202.529297 43.041401 25811.740234 44.049198 83688.460938 56.049198 53746.53125 58.0648 4000895.25 58.068199 132561.640625 58.069801 90809.6875 191.085297 9152.30957 193.1008 16584.289062 195.080307 20026.130859 199.075394 8332.910156 206.072403 9190.700195 207.080093 10478.200195 209.095901 45155.53125 217.064697 15062.379883 218.072495 199893.3125 219.080093 12612.959961 221.095901 147101.9375 223.075195 93256.03125 234.067398 69226.203125 235.075195 11288.259766 237.090897 161449.21875 238.062393 27030.25 241.0858 15769.339844 249.090805 398471.125 252.078094 42562.941406 255.101395 9076.780273 266.117706 8535.419922 267.10141 70443.007812 298.14389 35973.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013936882 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oripavine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)C1=CC=C2OC INCHI=InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 INCHIAUX=ZKLXUUYLEHCAMF-UUWFMWQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936882 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936882 SCANS=3101 42.033501 45147.03125 43.041401 39258.671875 44.049198 102706.273438 56.049099 84125.492188 58.0648 3532606.75 58.068199 137044.703125 58.069801 72448.859375 177.069794 26164.990234 178.077393 40167.828125 179.085297 13356.05957 181.064606 14370.150391 189.069702 36080.53125 190.077606 33321.019531 191.085297 45622.691406 193.100998 41387.148438 194.072403 39120.628906 195.0802 91165.179688 202.077606 15644.480469 203.085403 18808.429688 205.064697 28435.509766 206.072403 73083.6875 207.080399 19651.669922 209.095993 91059.570312 211.075195 11728.790039 217.064804 47529.578125 218.072601 333954.6875 219.0802 20533.810547 221.095993 168605.921875 222.067398 15888.030273 223.075302 55515.039062 234.067505 142573.6875 237.091003 38355.511719 238.062302 12893.200195 249.091003 102504.992188 252.078094 40575.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013936883 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oripavine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)C1=CC=C2OC INCHI=InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 INCHIAUX=ZKLXUUYLEHCAMF-UUWFMWQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936883 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936883 SCANS=3102 42.033699 68857.992188 43.0415 61014.28125 44.049301 112019.4375 52.917702 13977.200195 56.049301 119940.171875 58.064899 2995040.25 58.068199 45383.851562 58.069698 17149.130859 152.061905 50714.5 153.069702 17881.769531 165.069794 52919.730469 166.077606 35453.398438 177.069794 53633.769531 178.077499 165856.625 179.085403 23788.960938 180.056793 21953.150391 181.064697 26045.449219 189.069702 190122.734375 190.077606 123524.570312 191.085403 58176.941406 193.101196 20352.75 194.072403 65783.03125 195.080307 114206.140625 202.077606 32682.320312 203.085403 15220.19043 205.064697 126120.617188 206.072495 119737.84375 207.0802 17668.619141 209.095901 35719.441406 217.064697 45949.488281 218.072601 221069.34375 221.059204 14171.290039 221.095993 74690.34375 223.075394 19653.730469 233.059601 23047.589844 234.067505 79831.289062 237.054596 19950.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013936884 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oripavine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)C1=CC=C2OC INCHI=InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 INCHIAUX=ZKLXUUYLEHCAMF-UUWFMWQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936884 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936884 SCANS=3103 42.033699 93359.171875 43.0415 91577.71875 44.049301 120534.796875 56.049301 159908.9375 58.064899 2336261.75 58.068199 26945.539062 152.061905 187393.6875 153.069702 36290.5 165.069794 125815.828125 166.077606 62313.320312 169.064697 29212.470703 176.062103 41720.0 177.069901 83713.289062 178.077606 283874.0625 180.0569 27942.900391 181.064697 39959.0 189.069794 424823.5625 190.077606 117379.773438 191.085495 34142.691406 194.072495 39019.519531 195.080399 61518.328125 202.077698 38151.140625 205.064804 211303.3125 206.072495 63182.390625 217.064804 26687.140625 218.072601 69888.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013936885 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oripavine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)C1=CC=C2OC INCHI=InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 INCHIAUX=ZKLXUUYLEHCAMF-UUWFMWQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936885 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936885 SCANS=3104 42.033699 136207.90625 43.0415 129248.492188 44.0494 134458.625 56.049301 184033.1875 58.064999 1714699.125 115.054199 21767.519531 139.054306 24222.900391 140.061996 36177.320312 141.069794 39854.570312 152.061996 369111.0625 153.069901 47664.109375 165.069901 212488.828125 166.077606 46442.308594 168.057007 34720.910156 169.064804 57328.871094 176.062103 99105.28125 177.069901 150832.296875 178.077698 272434.75 180.057098 17237.869141 181.064804 43891.140625 188.062195 32092.910156 189.069901 525272.3125 190.077698 50409.078125 195.080505 19116.919922 202.077698 32335.390625 205.064896 175854.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013936886 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oripavine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)C1=CC=C2OC INCHI=InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 INCHIAUX=ZKLXUUYLEHCAMF-UUWFMWQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936886 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936886 SCANS=3105 56.049198 120358.15625 58.064899 1833814.875 58.068199 35588.851562 115.054001 47512.359375 139.054001 81370.648438 147.683807 35079.921875 152.061798 256890.109375 163.054001 31954.550781 165.069702 126433.4375 169.064499 65125.589844 176.061905 119409.523438 177.069702 78943.03125 178.077393 151630.390625 189.069702 311630.6875 190.077499 59768.699219 194.072403 32303.400391 195.0802 59989.558594 205.064606 110896.429688 206.072296 58467.390625 209.095901 33111.71875 218.072495 156153.671875 221.095901 68795.4375 234.067505 70649.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013936887 PEPMASS=312.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thebaine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OC)C=C4 INCHI=InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 INCHIAUX=FQXXSQDCDRQNQE-VMDGZTHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936887 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936887 SCANS=3106 42.0336 22206.839844 44.049301 12673.740234 52.917301 10729.55957 52.918301 11536.280273 52.919498 16083.30957 56.049198 37076.089844 58.0648 5420711.5 58.068199 150018.015625 58.069801 77353.90625 218.072693 16534.779297 221.095795 89014.460938 223.075302 52094.898438 237.090897 53816.960938 249.090805 379368.78125 251.070404 17530.169922 255.101501 87424.953125 266.093689 296284.5 269.117493 28997.720703 280.133301 25125.240234 281.117004 234958.25 312.159393 820513.5 END IONS BEGIN IONS TITLE=CCMSLIB00013936888 PEPMASS=312.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thebaine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OC)C=C4 INCHI=InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 INCHIAUX=FQXXSQDCDRQNQE-VMDGZTHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936888 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936888 SCANS=3107 42.0336 31511.599609 43.0415 26440.179688 44.049301 41838.710938 56.049198 57483.609375 58.064899 4343875.5 58.068199 92521.15625 58.069801 43269.75 177.069794 6285.660156 193.064606 7477.879883 193.100693 6708.859863 195.0802 31709.230469 203.085297 7541.330078 205.064499 6173.100098 209.095901 15072.929688 217.064606 11291.900391 218.072495 88856.0 219.079895 6165.580078 221.095901 219879.546875 223.075195 90753.453125 232.088196 8324.959961 234.067398 35159.769531 237.090897 66589.570312 249.090897 220282.4375 250.098404 13330.990234 251.070206 172447.046875 251.102097 7592.709961 252.077698 10735.950195 254.093506 14282.469727 255.101501 59607.941406 266.093689 210311.25 269.116699 7302.919922 280.133392 11806.160156 281.116913 57879.429688 281.142914 10544.980469 312.159393 86153.976562 END IONS BEGIN IONS TITLE=CCMSLIB00013936889 PEPMASS=312.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thebaine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OC)C=C4 INCHI=InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 INCHIAUX=FQXXSQDCDRQNQE-VMDGZTHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936889 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936889 SCANS=3108 42.0336 48353.25 43.041401 41559.171875 44.049198 57081.121094 52.9188 13136.669922 56.049198 89073.023438 58.0648 3790535.5 58.068199 120352.992188 58.069801 69003.570312 165.069595 16946.070312 167.085205 23858.880859 177.069595 52678.300781 178.077393 27437.179688 179.085297 10342.389648 189.069702 24534.720703 190.077499 18565.669922 191.085205 31158.160156 193.064606 15604.139648 193.1008 15489.889648 194.072403 20173.189453 195.0802 94021.023438 202.077393 10407.009766 203.085403 21090.410156 205.064606 34168.089844 206.072403 46755.539062 207.080307 13494.790039 209.095901 32351.349609 212.082993 11704.709961 217.064606 30668.210938 218.072495 159444.296875 219.080093 15715.429688 221.095901 198265.453125 222.067307 17279.380859 223.075195 56751.960938 224.082993 12062.089844 225.090897 11259.929688 233.059601 13505.610352 234.067398 78347.523438 235.074997 17877.220703 236.046799 15235.05957 237.090897 28660.609375 239.070206 30290.570312 240.078003 13978.129883 249.090897 54724.078125 251.070206 365827.03125 255.101395 23266.150391 266.093597 63984.53125 281.116394 11845.830078 312.159393 11502.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013936890 PEPMASS=312.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thebaine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OC)C=C4 INCHI=InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 INCHIAUX=FQXXSQDCDRQNQE-VMDGZTHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936890 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936890 SCANS=3109 42.033501 67100.890625 43.041302 59312.5 44.049099 66590.4375 52.917702 17144.740234 52.919601 10207.660156 56.049099 123292.921875 58.064701 3158393.25 58.068199 135164.90625 58.069698 88072.78125 152.061707 33985.519531 153.069504 10735.429688 165.069595 64801.878906 166.077301 20110.429688 167.085205 27861.029297 169.064606 9122.480469 176.061905 16659.669922 177.069702 92742.148438 178.077393 118143.5625 179.085098 20846.150391 180.056702 38987.839844 181.064499 24192.609375 182.072403 10844.05957 189.069595 103519.007812 190.077499 73636.03125 191.085205 38892.648438 192.0569 10337.389648 193.064606 17491.759766 194.072403 43562.308594 195.0802 104635.742188 197.059601 19021.0 202.077499 24523.789062 203.085297 11841.169922 205.064606 99054.8125 206.072403 85078.890625 207.0802 21913.400391 209.059601 21617.990234 209.095901 17896.509766 210.067398 19634.369141 211.075195 24840.259766 212.083099 14115.410156 217.064697 34594.460938 218.072495 111566.546875 219.080399 13883.259766 221.059296 17201.230469 221.095901 77954.320312 222.067398 15643.490234 223.075195 45255.808594 224.083099 10184.919922 233.059402 22915.669922 234.067398 52079.558594 235.075195 22774.460938 236.046799 142880.015625 237.091003 11271.259766 239.070297 32018.519531 240.078003 11447.759766 251.070297 250130.703125 266.093292 10109.80957 END IONS BEGIN IONS TITLE=CCMSLIB00013936891 PEPMASS=312.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thebaine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OC)C=C4 INCHI=InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 INCHIAUX=FQXXSQDCDRQNQE-VMDGZTHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936891 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936891 SCANS=3110 42.033699 99806.78125 43.0415 88375.382812 44.049301 81259.726562 56.049301 165009.796875 58.064899 2567208.25 58.068199 35562.839844 152.061905 145353.25 153.069702 40629.089844 165.069794 144713.265625 166.077606 42045.730469 169.064697 38018.480469 176.061996 60143.769531 177.069794 105028.117188 178.077606 214844.484375 180.0569 61273.101562 181.064606 47993.261719 189.069794 227642.046875 190.077698 78688.671875 194.072495 38766.21875 195.080399 77764.992188 197.059692 29051.560547 202.077606 30419.919922 205.064697 163557.015625 206.072495 52483.898438 218.072601 44976.890625 223.075302 29666.279297 236.046906 306923.25 251.070404 67827.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013936892 PEPMASS=312.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thebaine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OC)C=C4 INCHI=InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 INCHIAUX=FQXXSQDCDRQNQE-VMDGZTHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936892 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936892 SCANS=3111 42.033699 138882.0625 43.0415 127068.9375 44.049301 93794.929688 56.049301 191958.5625 58.064899 1886808.5 141.069702 53288.5 152.061905 356130.625 153.069702 78909.78125 165.069794 244166.765625 168.057007 40720.761719 169.064697 71302.578125 176.061996 121955.132812 177.069794 134666.09375 178.077606 227319.203125 180.0569 74558.882812 181.064697 61930.199219 189.069794 298824.71875 190.077606 40927.160156 205.064804 149282.625 236.046906 275688.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013936893 PEPMASS=312.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thebaine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OC)C=C4 INCHI=InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 INCHIAUX=FQXXSQDCDRQNQE-VMDGZTHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936893 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936893 SCANS=3112 56.049301 125075.726562 58.064899 1995633.5 115.0541 52529.609375 139.054199 74672.28125 141.069702 25892.339844 147.686401 36724.160156 151.054199 33904.941406 152.061996 311847.34375 153.069794 36272.230469 162.046402 63140.089844 163.054199 39245.199219 164.061996 34916.230469 165.069794 163054.359375 169.064697 69636.460938 176.062103 115900.90625 177.069901 96834.640625 178.077606 123910.171875 180.057007 40471.390625 181.064804 30853.449219 189.069794 186692.671875 190.077606 41826.878906 194.072601 26015.519531 195.080399 67891.179688 205.064804 96005.257812 206.072601 42087.53125 217.064804 25411.509766 218.072693 83395.046875 221.0961 76977.90625 223.075394 36591.171875 234.067596 45641.898438 236.046906 180169.1875 251.070404 230125.421875 266.093689 26301.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013936894 PEPMASS=340.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Papaverine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936894 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936894 SCANS=3113 52.917301 6455.850098 52.917999 9291.30957 52.9184 7097.75 52.918999 7103.930176 52.9198 4959.72998 52.920601 1835.569946 115.074997 2486.469971 133.085495 4499.700195 134.738693 1820.130005 202.085693 51182.691406 324.124603 15412.980469 325.1315 18256.630859 340.154205 4461988.5 341.158112 24071.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013936895 PEPMASS=340.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Papaverine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936895 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936895 SCANS=3114 123.0438 14194.469727 171.067795 31080.460938 187.062805 12241.669922 202.086197 1408489.875 203.093704 49599.488281 295.120605 10792.360352 296.128387 36577.46875 310.107513 9502.240234 324.123291 164265.984375 325.131104 119278.328125 340.15451 2072953.0 341.157806 11252.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013936896 PEPMASS=340.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Papaverine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936896 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936896 SCANS=3115 123.043999 123175.84375 148.051895 31793.429688 158.060104 31141.5 170.059998 32781.621094 171.067902 548012.125 172.075607 59050.359375 175.075394 41565.980469 187.062805 118886.539062 202.086304 2304781.5 203.093796 133068.8125 295.120392 50430.261719 296.128296 181581.828125 324.122986 816667.3125 325.130798 72504.140625 340.15451 239674.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013936897 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Papaverine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936897 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936897 SCANS=3116 95.049004 93799.84375 115.0541 53354.480469 123.0439 159092.984375 128.049393 40583.148438 142.065094 68757.367188 148.051804 55018.070312 156.044296 95857.703125 158.059998 162677.375 159.067795 91315.59375 170.059998 62531.089844 171.067795 1164983.375 172.0755 95467.953125 175.075302 70194.8125 186.054901 139641.796875 187.062698 198881.65625 188.070496 49073.96875 189.078293 40632.691406 202.086197 1013727.625 252.101898 40789.160156 280.096985 101409.507812 296.128387 116460.6875 308.091797 82434.390625 324.123108 623422.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013936898 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Papaverine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936898 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936898 SCANS=3117 95.049103 467840.84375 103.054199 201549.53125 115.054298 313827.65625 123.044098 332840.21875 128.0495 576419.0 130.065201 206926.171875 131.049194 255559.5625 140.049606 134071.0625 141.057404 147337.921875 142.065201 191761.1875 144.044495 145413.609375 156.044495 854697.0 158.060104 754051.125 159.067993 322565.96875 170.060104 166232.765625 171.067993 2475799.0 172.075607 178252.703125 175.0755 137364.5625 186.055099 486429.4375 187.063004 397874.84375 202.086395 1044354.25 252.102097 162937.921875 280.097198 568381.5625 308.092102 559443.3125 324.123291 298406.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013936899 PEPMASS=340.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Papaverine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936899 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936899 SCANS=3118 91.0541 167646.359375 95.049103 603278.875 103.0541 634735.8125 107.049103 159357.09375 115.054199 439813.15625 116.0495 226875.671875 118.065102 140073.1875 123.043999 172247.875 128.0495 1447764.625 129.057297 212627.203125 130.065094 509814.5625 131.049194 617607.375 131.072906 135864.8125 140.0495 301908.375 141.057297 209985.15625 142.065201 161810.84375 144.044403 220617.078125 146.060104 182782.6875 156.044403 1109236.125 158.060104 1122190.75 159.067902 284784.78125 170.060104 136229.4375 171.067902 1279657.25 186.054993 636508.125 187.062897 184468.21875 202.086395 230920.40625 204.070602 162971.0 220.075897 136639.6875 222.091507 215815.84375 234.091507 120818.257812 250.086502 244687.484375 280.097107 345077.03125 308.09201 340416.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013936900 PEPMASS=340.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Papaverine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936900 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936900 SCANS=3119 77.038498 194471.046875 91.054199 151874.515625 95.049103 415234.65625 103.054199 666958.9375 115.054298 283845.375 116.0495 167093.734375 123.044098 236729.59375 128.0495 902456.875 130.065201 305534.75 131.049194 414854.21875 140.049606 272154.5 156.044495 458878.625 158.060104 438700.90625 159.067993 188588.75 171.067993 1472299.5 186.055099 263075.03125 187.063004 280771.25 202.086395 2342166.5 204.0811 139286.515625 220.075897 176207.5625 280.097198 419293.90625 296.12851 363490.71875 308.09201 491334.59375 324.123199 2067874.25 340.154694 332838.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013936901 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noscapine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)C2=C(OC)C(OC)=CC=C12)[C@]1([H])N(C)CCC2=C1C(OC)=C1OCOC1=C2 INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936901 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936901 SCANS=3120 52.917599 18672.050781 52.919399 18037.640625 154.662796 5042.5 179.070206 25142.060547 206.082199 4603.419922 218.0802 1959.27002 220.096802 1178760.625 221.101105 8271.25 248.091904 2830.639893 353.10199 26121.019531 365.101715 9107.540039 396.143402 4840.899902 414.154694 1070179.375 415.158295 13442.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013936902 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noscapine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)C2=C(OC)C(OC)=CC=C12)[C@]1([H])N(C)CCC2=C1C(OC)=C1OCOC1=C2 INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936902 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936902 SCANS=3121 44.049198 68661.242188 91.053802 29164.029297 121.0644 54868.089844 165.054306 20556.009766 179.070007 58173.410156 193.049301 16693.330078 204.065201 28637.849609 205.073105 506378.0625 206.080597 147537.03125 218.079605 24971.490234 219.0867 17236.650391 220.096603 840046.375 234.067398 23510.509766 235.075302 16750.109375 237.054504 16697.289062 249.054596 21679.580078 251.070099 24009.210938 252.078003 20132.300781 262.062408 27637.300781 263.070312 29781.150391 264.078003 26446.460938 265.0495 31715.710938 279.065308 26809.179688 280.07309 78552.976562 281.080811 16100.009766 291.065186 16084.719727 295.059998 19576.060547 295.09671 39250.820312 307.060089 39171.050781 309.075897 17422.429688 310.083588 18430.169922 323.091492 25930.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013936903 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noscapine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)C2=C(OC)C(OC)=CC=C12)[C@]1([H])N(C)CCC2=C1C(OC)=C1OCOC1=C2 INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936903 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936903 SCANS=3122 41.202801 918.01001 41.665199 853.539978 42.257099 703.02002 42.7799 1077.130005 43.212898 759.320007 43.591499 1058.560059 43.7626 654.289978 44.0494 65091.691406 44.2617 849.25 44.959801 1105.430054 44.960098 832.909973 44.9673 790.73999 45.033401 773.0 45.5009 911.090027 47.8214 894.820007 48.439701 735.460022 48.559898 848.940002 49.977001 822.48999 51.179298 949.659973 51.422901 740.919983 52.9175 4559.740234 52.9179 2427.169922 52.918499 8751.610352 52.9202 3358.840088 53.177601 744.0 53.950298 1140.800049 54.1231 927.52002 54.339298 858.719971 54.498299 796.130005 54.624298 831.140015 59.908501 1082.900024 61.3246 1010.039978 62.450401 854.070007 63.619701 722.690002 64.905502 1020.669983 69.935898 1343.859985 72.0718 826.73999 73.474503 900.049988 74.050003 791.570007 74.614502 804.380005 75.063301 816.640015 75.699799 1057.800049 79.199203 873.570007 81.107597 828.330017 89.533997 796.609985 91.054199 2594.409912 91.668701 816.320007 92.368202 1074.22998 92.720703 736.549988 95.141998 800.440002 97.332901 785.47998 97.722 1237.180054 97.931396 873.840027 98.5215 868.710022 100.419502 971.859985 102.708 1210.76001 104.507004 831.299988 104.591103 865.390015 108.815903 1152.47998 111.096603 1018.400024 111.3041 1007.77002 117.538498 1348.530029 119.0495 955.390015 119.6642 1036.52002 119.900803 1075.77002 121.064697 10757.030273 124.906998 903.650024 133.088394 1042.349976 139.407196 901.909973 142.572205 904.26001 143.343201 836.859985 144.861099 899.559998 149.045502 900.859985 149.060196 8721.150391 149.263702 867.659973 150.690903 820.460022 151.075394 3112.340088 151.891205 1367.189941 154.660507 1450.469971 156.941498 1032.209961 165.054596 42124.238281 170.778702 894.219971 171.966003 817.52002 175.076004 7133.609863 178.4785 878.580017 179.053406 1662.400024 179.070297 1009710.3125 179.088303 1635.790039 179.210403 980.109985 182.673401 785.580017 189.055206 6663.410156 190.0625 4160.339844 190.087296 4248.859863 190.490204 1081.930054 191.070602 19828.400391 193.050003 23233.820312 195.065399 5985.370117 203.071198 1149.52002 204.066299 6726.5 205.050598 11921.639648 205.073898 49923.238281 206.081207 380334.34375 207.065201 1255.0 208.096802 1224.910034 209.081299 4933.600098 217.049194 2139.080078 218.081299 80853.960938 219.089294 114570.3125 219.2883 21682.369141 220.096802 11739212.0 220.909805 21921.369141 220.929001 1286.949951 221.101593 112876.171875 232.096298 2394.909912 233.549698 1157.01001 235.287292 1374.800049 236.092194 8703.179688 244.153397 786.119995 248.091797 114441.171875 263.069794 1366.01001 267.558105 907.059998 276.077209 1103.060059 277.087799 2450.899902 280.071686 1230.27002 289.084686 1707.849976 291.067413 2680.820068 292.074585 7645.120117 293.07959 953.380005 295.097198 18087.699219 297.114502 3781.26001 305.080811 5616.549805 306.053497 5216.819824 307.09671 24119.539062 308.067902 1185.390015 308.105011 13738.269531 309.112701 1063.640015 312.099396 8279.5 313.103912 1600.130005 314.662811 1039.319946 319.058594 2939.120117 320.068512 3767.600098 321.076385 7257.839844 322.083496 17760.890625 323.091492 105702.890625 324.099304 60732.25 325.107086 39483.109375 327.122589 14140.410156 332.071411 1067.569946 334.083893 50301.019531 335.091492 35663.980469 337.105591 8138.709961 338.078705 9983.929688 338.117188 1028.959961 339.123596 12753.320312 341.101501 2932.149902 348.024414 1053.550049 349.108887 2208.080078 350.078796 98828.679688 351.085114 3377.5 352.095001 40054.828125 353.052612 1090.969971 353.102112 1007342.0 353.147491 1325.25 354.105103 5602.930176 355.118103 31903.380859 363.108002 1224.890015 365.102295 258735.4375 366.098511 9686.30957 367.118591 4547.390137 368.151398 1191.890015 371.11261 9618.160156 378.132812 17007.970703 381.120605 40823.429688 383.113403 20032.880859 396.144287 65129.191406 412.085785 1379.599976 414.154694 412961.34375 416.246796 979.799988 417.625305 997.98999 END IONS BEGIN IONS TITLE=CCMSLIB00013936904 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noscapine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)C2=C(OC)C(OC)=CC=C12)[C@]1([H])N(C)CCC2=C1C(OC)=C1OCOC1=C2 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899.030029 53.8778 857.859985 54.734699 961.049988 55.151901 934.669983 55.255001 1056.660034 57.895199 855.840027 61.7388 1138.969971 62.878101 911.27002 63.356098 889.719971 63.780899 1137.01001 64.357803 873.890015 67.392502 886.780029 69.345596 873.719971 70.688904 916.599976 71.065598 1457.0 74.3349 1371.130005 78.413101 955.179993 81.9058 865.929993 83.570503 1102.27002 89.287102 1226.569946 89.758499 914.789978 90.255402 1057.150024 91.0541 45669.839844 91.158897 919.780029 93.069801 17769.960938 93.423599 876.119995 95.049004 9744.030273 103.0541 4815.97998 105.069702 1020.140015 106.1856 993.130005 106.3965 867.48999 107.048203 1130.650024 107.762398 852.380005 109.324997 1144.400024 113.982201 902.059998 115.736397 901.02002 119.049202 44996.429688 121.055397 1896.47998 121.064697 148549.40625 123.919098 1275.699951 126.964401 895.52002 128.301895 849.219971 130.786407 959.580017 130.9534 892.119995 131.049301 6486.700195 133.064697 9670.950195 134.036301 13862.450195 134.283401 994.559998 135.043503 1391.209961 136.052002 3294.550049 137.059906 6853.990234 148.074493 1390.390015 149.059692 65763.15625 150.146393 1059.48999 151.038895 1601.959961 151.0755 20713.640625 151.292801 1161.469971 153.223404 1174.310059 154.6633 2971.699951 154.6772 1562.73999 159.069 1069.550049 160.0522 5309.319824 161.059998 10847.69043 162.091599 4536.549805 162.280807 1362.560059 163.038101 1112.099976 163.076401 1143.130005 164.046906 18004.759766 165.054596 113367.070312 174.055695 2254.280029 175.075394 29806.619141 177.054306 19350.669922 178.061798 3046.110107 178.753296 1077.609985 179.070297 903460.5625 180.040497 2678.699951 184.588806 938.820007 186.057404 909.039978 187.500793 937.840027 188.046494 2903.919922 188.070404 4813.279785 189.054703 44281.171875 189.074493 5346.740234 190.0625 16167.780273 190.086105 20031.050781 191.053894 1265.530029 191.070297 53330.390625 192.064499 1351.699951 192.0793 1314.469971 193.049606 95592.078125 195.064804 12514.610352 203.055801 8274.480469 203.072693 1776.540039 204.040497 976.460022 204.065704 58775.160156 204.268799 984.190002 205.050598 35701.96875 205.073395 611770.375 205.345093 1055.150024 206.081207 783181.75 207.084198 5214.459961 209.097107 1170.550049 214.844894 988.330017 217.048798 8430.509766 218.0811 155239.046875 219.089005 188473.5625 219.288406 18328.419922 220.096802 8878199.0 220.909607 16081.389648 221.100006 77242.210938 224.083893 3727.959961 233.059006 7109.209961 234.067703 18243.919922 235.0755 24651.669922 236.0849 10261.0 237.054199 1672.859985 237.091797 10989.709961 238.098297 2752.310059 239.071304 961.75 239.106598 10977.780273 245.059998 1091.380005 246.067505 18903.460938 247.075699 21904.679688 248.090698 74577.320312 248.120193 1358.02002 249.056793 8832.700195 249.091293 31327.810547 250.062897 4331.339844 251.070297 22540.0 251.102997 1571.22998 252.078201 25248.140625 253.087204 2887.110107 254.093399 4127.77002 259.077606 1419.849976 260.084015 4107.399902 261.055908 7764.0 261.089386 1377.180054 262.062286 29379.419922 263.070312 70262.773438 264.0784 72699.65625 265.050903 15740.419922 265.086212 47318.71875 266.093506 9489.360352 267.067902 2324.189941 267.101898 42393.339844 269.118195 9810.540039 274.0625 33553.851562 275.070099 26869.560547 276.0784 41357.449219 277.0513 15111.860352 277.085999 57718.761719 278.058197 8182.459961 278.091614 10002.860352 279.065186 34185.871094 279.101501 26974.509766 279.526886 1070.920044 280.073212 141859.53125 280.10791 1784.23999 281.080811 26005.089844 281.114197 2624.399902 282.089203 12083.070312 289.050995 6031.279785 289.084991 5936.470215 290.057312 16695.660156 291.065308 53349.078125 292.07309 86810.882812 292.653595 1053.180054 293.045593 3529.72998 293.080994 44683.210938 294.088593 31561.160156 295.061401 21134.359375 295.096802 240975.84375 296.104706 15007.230469 297.076691 5257.370117 297.112305 17633.400391 302.057587 33023.121094 303.064606 13250.719727 304.072815 40816.851562 305.044312 1741.660034 305.081207 77530.007812 306.052185 65560.109375 306.0896 13872.480469 307.059906 88927.03125 307.097198 58398.761719 308.067688 55894.820312 308.105103 21635.849609 309.076111 54411.179688 309.111908 2536.75 310.08371 90118.859375 311.087799 1185.22998 312.099304 28478.099609 313.106598 9228.040039 319.060089 38290.828125 320.067291 24193.380859 321.075714 51092.300781 322.08371 152385.375 323.057495 16778.169922 323.091492 485339.6875 323.131989 1547.359985 324.099213 68677.289062 325.1073 185364.203125 325.696014 1161.069946 327.123505 8707.400391 332.068512 25874.449219 333.073303 2918.23999 334.083801 102746.0 335.054108 28462.689453 335.092896 25604.509766 336.097687 1583.540039 337.070404 27210.900391 337.107086 4973.799805 338.078705 92462.867188 340.093994 6194.620117 341.100311 3268.659912 350.078705 153173.484375 351.082611 1773.359985 352.094391 33264.890625 352.124603 4045.560059 353.10199 526986.625 354.101715 1353.630005 355.117798 9930.759766 362.097595 1650.52002 363.110504 3621.580078 365.102386 64354.078125 366.096893 56930.921875 378.131989 1078.280029 380.11499 1024.689941 381.120514 37205.71875 396.142212 4061.419922 399.069092 1008.450012 414.153503 3865.719971 END IONS BEGIN IONS TITLE=CCMSLIB00013936905 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noscapine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)C2=C(OC)C(OC)=CC=C12)[C@]1([H])N(C)CCC2=C1C(OC)=C1OCOC1=C2 INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936905 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936905 SCANS=3124 42.033699 24184.619141 42.0354 997.98999 44.038799 949.070007 44.049198 489679.4375 44.051498 17223.650391 45.033199 1636.329956 48.9179 1448.599976 49.7631 1416.060059 51.105099 1224.619995 51.682301 1053.890015 51.9907 947.619995 52.916599 2061.290039 52.9174 9649.259766 52.918701 6614.629883 52.9193 9064.099609 52.9202 4506.589844 54.381599 1221.22998 54.4837 1042.599976 54.856098 964.320007 55.063999 947.969971 55.575199 995.780029 56.013599 964.460022 56.3839 991.890015 56.868198 971.080017 57.832699 1212.109985 58.029202 1250.459961 60.528099 882.309998 62.1539 1111.859985 62.743 1003.419983 63.766998 1023.25 65.0383 16238.719727 65.041901 929.77002 66.046303 1239.780029 66.075798 1427.01001 66.412804 958.880005 66.713799 1304.109985 67.054497 989.080017 67.1465 1423.630005 68.997002 1933.410034 70.053703 1316.640015 77.0383 24769.080078 78.046303 13706.55957 79.053902 37784.289062 79.556702 957.849976 79.870102 1586.930054 81.069801 1093.26001 85.185303 1198.77002 89.038902 1613.619995 90.046204 2425.070068 91.048203 2444.679932 91.053902 283165.875 92.629898 969.27002 93.033401 1660.76001 93.069504 42598.550781 94.041 5328.060059 95.042999 4160.029785 95.048798 90717.039062 95.510902 1017.330017 100.014099 969.070007 100.576103 1291.290039 102.046402 6552.129883 103.053902 85339.710938 103.060501 1015.200012 104.049103 2420.699951 104.061897 3297.790039 104.484901 1364.170044 105.033401 9276.389648 105.044502 17734.910156 105.069603 24138.029297 105.360298 1342.0 106.040901 25325.720703 106.064903 13634.089844 106.440804 1081.079956 107.048897 37879.449219 107.0728 2619.610107 107.439499 1158.25 108.056702 3509.050049 109.064796 4756.879883 111.002502 977.109985 115.0541 20915.560547 117.033401 2716.110107 118.041 17199.539062 118.064903 20742.919922 119.048798 58143.019531 119.072701 31703.660156 120.020103 2081.100098 120.080597 41064.109375 120.8638 1047.27002 121.028198 21739.699219 121.055603 2576.840088 121.064499 271608.0625 121.088303 70771.140625 122.036003 48615.460938 124.542099 1370.890015 130.041 72312.257812 130.064606 5054.399902 131.048798 79304.46875 131.059601 2167.899902 131.072693 12852.469727 132.056702 49079.289062 132.080597 13494.700195 133.028595 2976.899902 133.052795 11890.730469 133.064499 61317.210938 134.035995 49312.878906 134.059799 12174.0 134.0961 4571.220215 135.043793 48117.519531 135.067596 22449.539062 135.078293 1192.339966 135.389801 1042.469971 136.051697 20603.429688 137.059601 6187.75 138.255203 1119.550049 139.623306 1048.400024 144.020294 2739.889893 144.057007 1120.459961 145.001205 1144.349976 145.052505 12362.980469 145.064606 6473.299805 146.035995 44766.039062 146.059799 29812.570312 147.043793 33365.101562 147.067596 209058.171875 147.665405 1890.459961 147.675507 2417.189941 147.686096 6578.589844 147.697098 2574.939941 147.707199 2253.639893 148.052094 16294.120117 148.075394 182824.015625 149.022995 19669.330078 149.059494 55608.789062 149.083206 66746.882812 150.030899 22476.880859 150.091293 986.25 151.039001 12376.540039 151.075104 19209.759766 152.061905 19519.140625 153.069595 37522.371094 154.661804 2836.919922 154.678604 2095.590088 154.685898 1253.430054 155.070007 1646.859985 156.272903 1056.630005 158.036102 35856.511719 158.059494 1747.939941 159.043793 16091.910156 159.067703 34672.761719 160.051605 53907.238281 160.075195 26929.300781 161.046295 1686.22998 161.059601 29976.509766 161.082794 2426.909912 162.031006 27465.429688 162.054794 36248.0 162.091095 37152.800781 163.038696 44096.738281 163.054001 4125.620117 164.046494 58254.039062 164.062103 18138.050781 164.902496 1182.959961 165.054306 82267.421875 165.069702 132970.546875 166.077301 39808.800781 167.085297 33028.140625 168.057602 1411.719971 169.064606 9879.740234 170.243393 1456.199951 170.331406 1547.27002 174.031006 55813.28125 174.054794 97813.890625 175.038498 19274.150391 175.062607 117917.179688 175.074905 1197.400024 175.437805 1415.939941 176.031097 1565.51001 176.0466 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197.059692 15985.150391 201.069901 1777.469971 202.077896 17515.519531 203.057495 127095.179688 203.082703 9205.089844 204.064697 244293.578125 204.345993 7696.419922 205.073105 3528391.0 205.802902 5237.430176 205.809204 1373.119995 206.080093 581892.875 207.0439 21782.140625 207.080505 90384.523438 208.052094 22994.349609 208.088104 32725.650391 209.059601 210755.265625 209.095993 19145.890625 210.067398 20137.919922 211.075104 61714.539062 216.057495 30317.789062 217.064804 46933.148438 218.076202 105729.890625 219.044006 43732.058594 219.081207 71990.132812 220.0522 109733.140625 220.096695 1433091.125 220.121307 2048.879883 220.909393 1421.76001 221.059692 246107.703125 221.097198 20347.289062 222.031403 4348.169922 222.067398 109755.148438 223.075195 163962.46875 224.046494 6456.339844 224.083099 101417.03125 225.054993 13142.990234 225.0905 15327.360352 226.098602 1640.839966 227.070602 5058.399902 228.968796 1094.5 229.064301 1803.699951 230.073502 1855.98999 231.043793 7864.959961 231.080597 11405.370117 232.051895 79654.53125 233.059692 215251.015625 233.084702 2274.26001 234.067505 218239.5625 234.092896 2267.76001 235.039307 20118.150391 235.075195 167170.296875 236.046707 66630.296875 236.082901 41081.109375 237.054596 360448.5 237.089493 30933.689453 238.061996 31116.130859 238.098404 6723.970215 239.070206 72481.039062 239.102707 8879.5 240.077103 1304.089966 241.086594 3315.429932 244.052002 23345.429688 245.059692 32374.019531 246.067505 62886.488281 247.0392 51480.519531 247.075195 62387.738281 248.046494 67834.03125 248.081604 19042.890625 249.054703 290568.5 249.088104 24773.400391 250.062302 107687.453125 250.088699 7271.410156 251.041 1218.01001 251.070206 229296.484375 251.100494 1873.670044 252.046005 9684.429688 252.078003 112482.273438 252.107407 1923.150024 253.054306 5203.930176 253.0858 39398.121094 254.058395 6835.109863 254.093704 15896.30957 255.065094 21445.199219 259.040009 14989.129883 260.046997 26002.769531 261.054688 119280.546875 262.031311 2274.52002 262.0625 163270.296875 262.092499 3814.169922 263.037811 8035.910156 263.070312 151357.21875 264.042389 31113.380859 264.077911 92557.507812 265.017395 1979.050049 265.049591 447840.65625 265.08429 56296.121094 266.057007 45193.578125 266.088501 10043.730469 267.065094 80599.578125 267.098602 16960.289062 268.071686 3252.149902 269.08139 13462.959961 273.054504 12849.950195 274.062286 24105.720703 275.036987 7206.52002 275.070099 36012.339844 276.041595 14046.790039 276.077209 16926.130859 277.049805 129262.46875 277.084991 22443.519531 278.05719 51103.460938 278.086212 1304.939941 279.065308 175284.703125 279.098999 4133.299805 280.037903 20290.429688 280.07309 251550.3125 281.047913 3280.409912 281.080688 86755.289062 282.053192 1399.939941 282.088593 4926.72998 283.060486 25619.769531 285.075989 5321.569824 286.842987 1028.26001 289.049591 66925.46875 290.057007 24949.699219 291.065308 60483.761719 292.036804 14385.030273 292.072113 23537.269531 293.044189 44130.238281 293.0802 39707.980469 294.049011 8234.80957 294.082886 10849.839844 295.060211 148545.234375 295.0961 43011.550781 297.076385 15860.599609 302.054993 1346.72998 304.072388 2437.139893 305.043793 20863.529297 305.0802 12687.540039 306.052094 42784.199219 307.060211 146704.65625 307.099792 3198.459961 308.065002 10238.30957 309.075897 52935.21875 310.083313 26941.449219 319.059601 16371.910156 321.074097 7552.919922 322.079803 7500.02002 323.054199 15082.929688 323.090698 8670.849609 335.054291 2139.27002 337.070587 15093.719727 351.075012 3240.620117 377.124115 1028.900024 392.96579 1046.849976 END IONS BEGIN IONS TITLE=CCMSLIB00013936906 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Noscapine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]1(OC(=O)C2=C(OC)C(OC)=CC=C12)[C@]1([H])N(C)CCC2=C1C(OC)=C1OCOC1=C2 INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936906 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936906 SCANS=3125 42.033699 24615.919922 42.0354 1289.709961 42.262501 1088.380005 42.976002 949.299988 43.307899 1310.910034 43.716999 1039.0 44.049301 518702.625 44.051498 3995.719971 44.737598 1329.390015 45.299 1285.790039 45.899899 1241.880005 46.410999 1519.300049 46.555698 1042.040039 49.310501 1202.72998 50.9212 1407.599976 51.580002 961.950012 51.640202 1282.939941 52.9179 16593.910156 52.919102 3403.120117 52.920502 3776.75 53.070801 1040.48999 55.0177 15496.139648 55.4263 931.309998 58.065201 1270.76001 58.594002 1173.150024 59.098598 1176.810059 59.202301 1164.089966 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1047.359985 105.033401 21769.789062 105.044701 33589.019531 105.056999 6285.240234 105.069801 27590.429688 106.041199 30513.859375 106.065002 59060.320312 107.049103 46756.050781 107.064697 1841.839966 107.072899 26786.630859 108.056999 3807.080078 108.0811 1568.319946 109.064598 2715.199951 111.2761 1098.280029 115.0541 39555.871094 116.025803 2453.070068 116.049896 1920.97998 116.061501 1472.449951 117.033501 6357.399902 117.057198 23536.300781 117.069397 1515.689941 118.041199 53952.101562 118.065102 107605.351562 119.012802 2935.379883 119.049004 46890.179688 119.072899 157445.46875 119.082603 1640.98999 120.0205 5264.939941 120.056999 2957.27002 120.080704 127710.070312 120.089798 2226.540039 121.028297 46196.191406 121.064697 138962.734375 121.088501 135908.484375 122.036102 59440.058594 123.044403 1536.819946 123.693604 883.070007 125.553596 1165.150024 128.062195 1478.23999 129.033401 1391.530029 130.041199 137231.859375 130.065002 30131.160156 131.038696 2111.209961 131.049103 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248.046906 65887.71875 248.073395 7387.600098 249.008896 1315.030029 249.054901 232162.984375 249.082001 7686.140137 249.633194 1351.369995 250.032593 7014.680176 250.062607 73318.351562 250.088593 3356.330078 251.070496 148386.734375 252.041901 32463.810547 252.077698 29604.5 253.050507 6915.100098 253.086105 17604.910156 254.058105 10496.280273 254.092697 1264.51001 255.065308 13204.120117 259.03891 16735.640625 260.046814 10779.919922 261.055115 66805.976562 261.080414 1343.98999 262.028687 3528.290039 262.0625 58319.179688 262.089508 1934.329956 263.036407 9829.410156 263.070496 64583.628906 264.041992 58790.199219 264.075897 18913.490234 265.049805 311062.65625 265.080597 19164.609375 266.057404 39895.089844 266.083893 6796.439941 267.065491 41197.210938 267.094086 1375.349976 269.081787 6011.52002 273.055511 2270.110107 274.027496 1143.369995 275.035004 3392.810059 275.069 8911.639648 276.041412 8204.769531 276.073212 3118.110107 277.049896 57500.410156 278.056793 24903.199219 279.065399 72789.71875 280.036591 32466.259766 280.072998 43231.300781 281.047211 4884.589844 281.080902 21292.089844 282.051392 1281.869995 283.059998 6467.169922 285.076813 4675.140137 289.050293 19631.310547 290.057312 5539.709961 291.065796 8626.400391 292.036713 17733.279297 293.044495 17822.470703 293.078491 6890.189941 294.051514 11527.910156 294.083893 1655.630005 295.060699 52164.550781 295.093109 1884.52002 305.042786 2996.959961 306.0513 7369.129883 307.060089 32674.410156 308.059692 1370.699951 309.076813 4413.259766 313.661987 1220.829956 319.059204 1752.030029 361.504211 1039.01001 384.278015 1114.280029 END IONS BEGIN IONS TITLE=CCMSLIB00013936907 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Noscapine_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" 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36754.238281 323.091614 374980.6875 324.098999 58563.730469 325.065704 4744.640137 325.107513 149317.203125 327.124695 3306.090088 332.067902 25191.880859 334.083893 82003.273438 335.054688 30269.699219 335.09201 18716.699219 337.070709 51273.808594 338.078796 77358.601562 350.078705 160572.21875 351.076599 16990.839844 352.09491 34283.410156 353.102112 549482.25 355.117493 17166.039062 357.350708 2131.169922 363.109314 6956.259766 365.102203 91899.929688 366.097504 62194.46875 378.132202 2970.639893 381.120697 47525.179688 383.112701 3989.929932 396.145508 10389.629883 404.3125 3125.929932 414.153015 8408.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013936908 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arecoline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CCCN(C)C1 INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936908 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936908 SCANS=3127 42.0336 8547.230469 44.049198 883632.4375 44.051399 41509.699219 44.052502 21464.380859 52.916801 305.640015 52.9175 4870.129883 52.918301 7886.200195 52.919102 3703.300049 52.9198 1830.410034 81.033096 5518.77002 92.049202 330.200012 109.051804 376.609985 110.059799 3534.209961 113.059402 30890.570312 114.054398 955.330017 124.0755 22034.949219 128.070404 11157.419922 128.1064 363.48999 129.636902 318.940002 138.054092 345.399994 155.618301 1414.959961 156.042297 12351.30957 156.065002 10965.139648 156.087494 1015.570007 156.101807 2358957.0 156.115997 860.219971 156.137695 1766.459961 156.587204 1540.180054 END IONS BEGIN IONS TITLE=CCMSLIB00013936909 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arecoline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CCCN(C)C1 INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936909 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936909 SCANS=3128 42.0336 9661.120117 43.041401 849.409973 44.049198 1655293.375 44.051399 79861.117188 44.052502 41984.75 52.918098 2630.22998 52.919899 543.26001 53.0382 14672.0 59.048901 1332.72998 67.054001 1002.140015 81.033096 23994.5 82.064796 1491.290039 86.059601 705.200012 96.044098 724.51001 109.051804 953.409973 110.0597 2411.459961 113.059402 25418.150391 124.075401 10648.769531 128.070297 1688.27002 156.1017 164984.203125 156.116104 1472.280029 END IONS BEGIN IONS TITLE=CCMSLIB00013936910 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Arecoline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CCCN(C)C1 INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936910 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936910 SCANS=3129 42.033501 38777.460938 43.041401 6748.930176 44.049198 857322.4375 44.051399 38725.390625 44.052502 17321.589844 44.122101 512.719971 53.0383 12177.650391 59.048801 3069.76001 80.049103 1803.780029 147.661499 460.910004 147.666397 13188.950195 147.6745 18957.25 147.677994 781.940002 147.681702 3252.219971 147.685394 38773.410156 147.689301 900.119995 147.694504 24785.009766 147.701096 3393.699951 147.705093 16916.880859 147.709305 611.669983 147.712708 5238.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013936911 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arecoline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CCCN(C)C1 INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936911 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936911 SCANS=3130 42.033501 15457.669922 43.041401 886.460022 43.9767 849.669983 44.049198 1582144.5 44.051399 71741.390625 44.052502 32875.609375 44.122002 606.390015 52.9179 8863.580078 52.9193 7940.029785 53.0383 24921.949219 59.048801 8721.110352 65.0382 897.789978 67.054001 1899.209961 68.049103 552.719971 81.033096 10498.650391 82.064697 1304.130005 85.064598 502.850006 113.059303 2683.02002 156.101807 1481.349976 END IONS BEGIN IONS TITLE=CCMSLIB00013936912 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arecoline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CCCN(C)C1 INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936912 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936912 SCANS=3131 42.033501 23469.359375 43.041401 2881.050049 44.049198 1447664.875 44.051399 68322.15625 44.052502 34589.851562 52.917801 9760.69043 52.919102 6869.689941 53.0382 22664.189453 55.054001 1649.439941 59.048801 11164.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013936913 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arecoline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CCCN(C)C1 INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936913 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936913 SCANS=3132 41.0383 382.390015 42.033501 33563.460938 43.041401 5231.97998 44.049198 1236000.75 44.051399 57443.570312 44.052502 24074.349609 44.122101 461.850006 52.918098 12237.200195 52.919201 5887.259766 53.0382 16828.369141 59.048801 6332.600098 80.049202 1270.140015 END IONS BEGIN IONS TITLE=CCMSLIB00013936914 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Arecoline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CCCN(C)C1 INCHI=InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 INCHIAUX=HJJPJSXJAXAIPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936914 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936914 SCANS=3133 41.0383 772.440002 42.033501 44232.570312 43.0415 7244.410156 44.049198 1015109.75 44.051399 45814.328125 44.052502 23587.900391 44.122101 617.460022 52.917801 12320.509766 52.919201 7031.609863 53.0383 10197.089844 59.048901 2893.26001 80.049004 2838.030029 END IONS BEGIN IONS TITLE=CCMSLIB00013936915 PEPMASS=128.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coniine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1CCCCN1 INCHI=InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 INCHIAUX=NDNUANOUGZGEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936915 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936915 SCANS=3134 41.038601 9390.230469 52.9174 6909.350098 52.9179 3131.850098 52.918701 4921.549805 52.9193 4133.02002 55.053902 119137.882812 56.049599 6211.089844 57.069599 14060.299805 67.054001 5370.660156 69.069504 996431.9375 69.073799 22703.990234 72.055397 5925.02002 82.064796 21670.939453 83.085098 26415.189453 84.044098 3149.629883 86.0597 8404.620117 100.075302 44205.46875 110.031403 23166.939453 110.0597 24631.509766 111.043701 5316.970215 111.116402 87498.648438 127.783501 8974.360352 128.043594 40055.878906 128.070206 130971.296875 128.080994 12222.240234 128.106598 17977.369141 128.143005 8957202.0 128.504395 8696.860352 END IONS BEGIN IONS TITLE=CCMSLIB00013936916 PEPMASS=128.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coniine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1CCCCN1 INCHI=InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 INCHIAUX=NDNUANOUGZGEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936916 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936916 SCANS=3135 41.0383 186296.46875 41.040298 7422.640137 41.041302 934.48999 43.017601 10960.459961 43.054001 10731.990234 44.049198 9427.339844 52.918999 1668.209961 53.0383 8123.209961 55.028702 857.789978 55.053902 651048.9375 55.056999 24830.929688 55.058601 12054.75 56.0494 1000.75 57.044498 9170.94043 57.0695 43797.988281 58.0285 1252.060059 67.053802 27997.759766 68.927399 1184.97998 69.069504 2255269.5 69.073799 74838.46875 69.212799 864.01001 70.064796 13898.959961 72.080299 2746.850098 80.048897 986.390015 82.036598 4909.629883 82.064697 34352.929688 83.085098 77870.171875 84.043999 1063.800049 86.0597 6182.5 100.075203 27534.929688 110.031502 4402.200195 110.059799 8591.540039 111.116402 46309.171875 128.043106 3265.810059 128.070297 25782.330078 128.1064 3694.75 128.143005 1711669.125 END IONS BEGIN IONS TITLE=CCMSLIB00013936917 PEPMASS=128.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Coniine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1CCCCN1 INCHI=InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 INCHIAUX=NDNUANOUGZGEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936917 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936917 SCANS=3136 41.0383 291572.46875 41.040298 13005.769531 42.033501 12743.730469 43.054001 7878.870117 53.0131 9446.240234 53.0383 18512.140625 55.017502 15359.610352 55.053902 202910.03125 69.069504 63400.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013936918 PEPMASS=128.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coniine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1CCCCN1 INCHI=InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 INCHIAUX=NDNUANOUGZGEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936918 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936918 SCANS=3137 41.0383 501405.84375 55.053902 870942.9375 57.0695 37349.710938 69.069504 1138490.75 69.073799 35905.320312 128.142899 116895.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013936919 PEPMASS=128.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coniine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1CCCCN1 INCHI=InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 INCHIAUX=NDNUANOUGZGEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936919 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936919 SCANS=3138 41.0383 607639.0 41.040298 29242.640625 43.017601 15534.120117 43.053902 20018.75 53.0382 31924.789062 55.053902 613269.1875 55.056999 22742.179688 55.058601 13204.25 57.0695 15625.290039 67.053802 18265.5 69.069504 269245.875 END IONS BEGIN IONS TITLE=CCMSLIB00013936920 PEPMASS=128.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coniine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1CCCCN1 INCHI=InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 INCHIAUX=NDNUANOUGZGEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936920 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936920 SCANS=3139 41.0383 509419.28125 41.040298 24063.529297 41.041302 11101.240234 43.017601 12383.200195 43.053902 14510.959961 52.918301 13181.969727 53.0382 36025.871094 55.053902 291416.90625 69.069504 44152.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013936921 PEPMASS=128.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coniine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1CCCCN1 INCHI=InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 INCHIAUX=NDNUANOUGZGEPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936921 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936921 SCANS=3140 41.0383 336942.4375 41.040298 16633.349609 41.041302 6150.830078 42.009701 3185.22998 42.0336 7504.049805 43.017601 8379.580078 43.054001 6319.950195 44.049198 6430.859863 52.9184 13627.980469 53.0131 9621.69043 53.0382 27163.199219 55.017502 9488.160156 55.053902 106365.632812 55.057098 2274.47998 56.049099 6692.689941 67.053902 5118.430176 69.069504 5038.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013936922 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Higenamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(CC2NCCC3=CC(O)=C(O)C=C23)C=C1 INCHI=InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 INCHIAUX=WZRCQWQRFZITDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936922 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936922 SCANS=3141 52.916901 3722.399902 52.9175 6652.660156 52.918301 6164.720215 52.919102 2970.909912 52.919498 3954.23999 52.919899 3219.669922 107.049004 282395.8125 121.064697 4941.060059 123.0439 55537.738281 137.059494 1254.140015 143.048996 12460.290039 145.064606 40742.359375 149.059799 6069.950195 161.059601 144802.734375 164.070404 15206.709961 209.0952 1347.719971 237.091293 11209.75 255.101501 638111.3125 256.105194 7589.209961 272.128113 1272514.375 273.131409 18100.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013936923 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Higenamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(CC2NCCC3=CC(O)=C(O)C=C23)C=C1 INCHI=InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 INCHIAUX=WZRCQWQRFZITDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936923 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936923 SCANS=3142 107.048897 1747402.25 115.0541 20495.769531 121.064697 26577.359375 123.0439 187350.0 133.064606 16020.580078 137.059494 16641.099609 143.048996 150429.28125 145.064697 174977.65625 149.059601 34465.808594 161.059601 560564.1875 164.070496 25483.310547 209.095901 43297.558594 237.091003 76229.703125 255.101593 292837.78125 272.128204 55348.441406 END IONS BEGIN IONS TITLE=CCMSLIB00013936924 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Higenamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(CC2NCCC3=CC(O)=C(O)C=C23)C=C1 INCHI=InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 INCHIAUX=WZRCQWQRFZITDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936924 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936924 SCANS=3143 91.053902 28548.449219 95.048798 21169.169922 105.069603 13383.169922 107.048798 2202897.5 108.0522 15075.980469 115.054001 134022.65625 117.069702 28432.029297 121.064598 31346.189453 123.0438 145178.953125 131.048996 27833.820312 133.064606 35914.53125 137.059494 14490.929688 143.048996 262878.28125 145.064697 124044.273438 149.059601 21316.160156 161.059601 266345.53125 164.070602 23597.460938 191.085693 33169.578125 194.0728 36581.800781 209.096298 73065.953125 219.080505 19124.210938 226.062897 14022.469727 237.0914 44431.960938 240.0784 21886.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013936925 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Higenamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(CC2NCCC3=CC(O)=C(O)C=C23)C=C1 INCHI=InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 INCHIAUX=WZRCQWQRFZITDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936925 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936925 SCANS=3144 52.918999 11408.830078 55.017601 10613.580078 77.0382 25602.810547 79.053802 56085.121094 91.053802 65464.21875 95.048698 110164.882812 103.053802 25056.869141 105.044403 19924.769531 105.069504 29099.949219 107.048698 1914075.375 108.052101 10299.360352 115.053802 307674.3125 117.069504 29947.589844 119.048798 9500.580078 121.0644 15852.839844 123.043701 97851.15625 131.048798 30675.720703 133.064407 23258.380859 143.048798 149320.28125 144.056503 10789.219727 145.064407 61761.800781 155.059998 14475.769531 161.059402 60224.179688 164.070404 15070.75 165.069504 27073.859375 166.077301 26394.849609 181.064407 16379.280273 190.077301 20459.269531 191.085205 30746.880859 194.072403 92084.28125 209.095901 29372.490234 222.067307 10843.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013936926 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Higenamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(CC2NCCC3=CC(O)=C(O)C=C23)C=C1 INCHI=InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 INCHIAUX=WZRCQWQRFZITDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936926 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936926 SCANS=3145 51.022701 13315.509766 52.917801 13899.629883 55.017502 17566.039062 77.0382 76996.6875 79.053802 126444.796875 91.053802 93380.75 95.048698 327466.625 103.053802 49064.871094 105.032997 12557.610352 105.044296 63668.398438 105.069504 23409.150391 107.048698 1537294.375 115.053802 450190.78125 117.069504 15524.519531 123.043701 58152.441406 127.054001 13773.360352 131.048798 19670.080078 143.048798 52587.628906 144.056595 12456.490234 145.064499 34175.890625 152.061798 13739.370117 153.069504 9866.969727 155.060104 11080.360352 161.059402 10661.370117 165.069595 80529.453125 166.077301 34412.570312 181.064407 18028.679688 189.069702 31537.779297 190.077393 22258.279297 191.085403 14381.69043 194.072403 120415.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013936927 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Higenamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(CC2NCCC3=CC(O)=C(O)C=C23)C=C1 INCHI=InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 INCHIAUX=WZRCQWQRFZITDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936927 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936927 SCANS=3146 51.022598 35557.050781 55.017502 33018.101562 65.0382 22691.419922 77.0382 131791.375 79.053802 138395.296875 89.0382 26692.490234 91.053902 93924.578125 95.048798 540184.375 103.053902 47381.628906 105.044403 105535.6875 107.048798 874683.875 115.053902 405678.0625 123.043701 23944.269531 152.061905 27370.609375 165.069794 157147.75 189.069794 41179.589844 194.072693 72739.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013936928 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Higenamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(CC2NCCC3=CC(O)=C(O)C=C23)C=C1 INCHI=InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 INCHIAUX=WZRCQWQRFZITDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936928 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936928 SCANS=3147 51.022598 66528.171875 65.0382 25086.480469 77.0382 105593.953125 79.053802 62160.398438 89.0382 40776.160156 91.053802 56884.511719 95.048698 291544.9375 103.053802 23392.75 105.044296 60247.589844 107.048698 1084573.75 115.053802 257444.796875 123.043701 52809.648438 143.048798 82938.023438 145.064407 37728.589844 147.688202 30690.269531 161.059402 47633.28125 165.069595 90548.203125 194.072403 55636.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013936929 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycorine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O INCHI=InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 INCHIAUX=XGVJWXAYKUHDOO-DANNLKNASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936929 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936929 SCANS=3148 40.440201 796.76001 41.078499 757.599976 41.448601 760.219971 43.200802 712.47998 52.916801 1295.650024 52.917301 6858.529785 52.9179 6171.509766 52.9184 7154.0 52.918999 4609.220215 52.9198 7298.140137 55.886799 809.309998 59.268501 851.73999 65.746399 750.059998 68.758797 797.73999 82.064903 1375.550049 90.407997 859.599976 95.048897 4703.439941 99.889999 841.820007 112.075203 30431.599609 119.0494 6300.689941 124.075302 16392.269531 134.059494 4341.589844 135.043198 1504.719971 141.047104 818.200012 147.0439 45704.21875 149.059998 839.539978 152.069901 2456.649902 152.427704 765.070007 177.054199 74046.46875 219.351105 872.150024 220.187897 724.22998 222.091095 11289.330078 225.091797 3139.070068 241.0858 1109.73999 242.117401 2152.280029 245.770294 756.130005 252.101501 23966.769531 270.112091 80820.71875 270.142792 1325.859985 286.909607 7572.810059 288.122894 7111278.5 289.126099 144387.8125 289.343414 7764.259766 295.142212 871.159973 END IONS BEGIN IONS TITLE=CCMSLIB00013936930 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycorine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O INCHI=InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 INCHIAUX=XGVJWXAYKUHDOO-DANNLKNASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936930 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936930 SCANS=3149 95.049004 164126.71875 112.0755 409225.59375 119.049004 214821.828125 124.0755 203660.859375 134.059906 110316.28125 147.0439 1320395.5 177.054504 900075.375 222.091202 147833.28125 252.1017 173358.796875 270.112305 508030.5625 288.122894 2317543.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936931 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycorine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O INCHI=InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 INCHIAUX=XGVJWXAYKUHDOO-DANNLKNASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936931 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936931 SCANS=3150 67.0541 20509.759766 80.049301 18257.769531 82.065002 119136.898438 83.049004 185688.59375 91.0541 37378.71875 95.049004 392108.375 106.065002 101295.90625 110.059998 32266.529297 111.067802 142600.703125 112.0755 321058.34375 119.049004 1574360.25 122.059898 43822.238281 124.0756 221308.703125 132.044296 24650.310547 134.059998 166245.375 135.044006 106562.640625 136.051697 28079.919922 147.044006 3520919.75 148.047302 37001.101562 149.059601 90928.117188 152.070602 15363.360352 159.044098 18821.390625 165.054504 19099.580078 167.085602 25186.220703 173.059601 30071.25 175.039001 29087.640625 177.054596 513226.4375 183.080399 23475.980469 184.112106 22582.75 188.070694 24823.919922 194.096405 125593.40625 195.080307 27357.480469 199.075302 41909.589844 211.075195 19286.679688 212.106903 79921.601562 213.090805 21468.410156 222.0914 164336.0625 224.106995 16103.580078 225.078995 27717.300781 240.101898 66745.976562 242.117706 51304.730469 250.086197 18912.970703 252.101898 99039.671875 270.11261 202859.015625 288.123199 209934.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013936932 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycorine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O INCHI=InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 INCHIAUX=XGVJWXAYKUHDOO-DANNLKNASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936932 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936932 SCANS=3151 55.017502 14912.929688 65.0383 22866.339844 67.053802 60205.488281 68.049103 17439.810547 79.053802 35576.539062 80.049103 19312.75 82.064697 184655.1875 83.048698 176819.796875 91.053802 428978.1875 94.064697 26553.150391 95.048698 345572.15625 96.080399 19510.140625 106.064697 99265.78125 107.048798 18315.480469 110.0597 18385.839844 111.067497 123707.367188 112.075302 105955.210938 115.053902 17773.099609 119.048798 3159448.5 120.052101 28193.679688 122.0597 24613.679688 124.075302 114679.390625 132.044006 27338.019531 134.059692 115379.453125 135.043701 119478.796875 136.051407 31368.759766 141.069504 22225.300781 147.043701 3053593.75 148.047104 32091.439453 149.059296 111006.320312 152.061707 14333.410156 155.085297 21633.699219 159.043793 27122.269531 165.069702 24757.769531 167.085403 33349.640625 169.064407 14979.709961 169.088303 23379.140625 173.059296 15147.950195 177.054306 63121.941406 183.080307 16473.689453 184.111801 26357.269531 193.088303 23432.650391 194.096207 131267.1875 195.080093 18248.369141 197.083298 27655.939453 199.074997 15084.290039 212.106705 50538.800781 222.091095 64570.078125 225.078293 31758.949219 226.085907 17600.839844 240.1017 20947.259766 250.086197 14860.290039 270.112488 18172.029297 END IONS BEGIN IONS TITLE=CCMSLIB00013936933 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycorine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O INCHI=InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 INCHIAUX=XGVJWXAYKUHDOO-DANNLKNASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936933 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936933 SCANS=3152 55.017502 17370.050781 55.053902 20094.210938 65.0382 129602.820312 67.053802 96902.578125 68.049103 19144.259766 77.0382 16414.710938 79.053802 59420.210938 80.049103 24199.179688 82.064697 233391.84375 83.048698 122102.359375 91.053802 1778076.375 92.057098 13016.0 94.064697 34842.011719 95.048698 234847.765625 96.080299 17620.900391 103.053802 28546.349609 104.049103 13562.509766 106.064697 66060.46875 107.048798 19780.359375 110.0597 16191.679688 111.067497 63900.929688 112.075302 29734.330078 115.053902 38169.53125 119.048798 3429923.5 120.052101 31732.269531 124.075302 44674.039062 128.061707 17454.460938 129.069595 18556.609375 132.044098 14962.419922 134.059692 64599.460938 135.043701 105033.4375 136.051407 13708.070312 141.069504 34297.160156 147.043701 1673341.625 148.047195 17149.380859 149.059402 83908.523438 152.061707 40566.621094 153.069397 18655.410156 154.064804 16236.30957 155.085403 15919.55957 156.080505 15232.929688 159.043793 22190.390625 165.069595 43041.648438 167.072296 24109.509766 167.085693 19846.990234 168.080505 30796.509766 169.088303 29433.929688 192.080505 26829.279297 193.088303 41309.019531 194.096207 68122.632812 196.0755 22789.75 197.083206 23209.900391 222.091202 18626.599609 224.070297 15092.339844 225.078201 13214.610352 226.085999 16678.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013936934 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lycorine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O INCHI=InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 INCHIAUX=XGVJWXAYKUHDOO-DANNLKNASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936934 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936934 SCANS=3153 65.0382 470633.21875 67.053902 97404.789062 77.0382 31542.560547 79.053802 64178.121094 82.064697 230402.375 83.048698 75278.9375 91.053902 3274697.75 94.064697 31844.380859 95.048798 180645.03125 103.053802 43437.421875 106.064796 37058.128906 115.053902 67039.351562 119.048798 2375207.5 128.061707 31367.689453 134.059692 36531.839844 135.043701 70756.039062 141.069504 34362.070312 147.043701 618863.6875 149.059402 43589.421875 152.061707 58559.421875 154.064697 32772.558594 165.069595 52728.429688 167.072601 41248.910156 168.080505 48435.328125 192.080597 37148.730469 193.088394 32589.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013936935 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lycorine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O[C@H]1C=C2CCN3CC4=CC5=C(OCO5)C=C4[C@@H]([C@@H]23)[C@@H]1O INCHI=InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 INCHIAUX=XGVJWXAYKUHDOO-DANNLKNASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936935 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936935 SCANS=3154 65.0382 665319.0 67.053802 49602.320312 82.064697 156763.671875 83.048698 99487.25 91.053802 1553282.25 95.048698 239965.71875 106.064796 53200.789062 111.067497 62883.199219 112.075302 80436.773438 115.053802 53380.25 119.048798 1882814.75 124.075302 68314.320312 134.059692 69895.617188 135.043701 70031.3125 147.043701 1628099.375 149.059402 59827.03125 177.054398 95595.25 194.096298 68916.34375 222.091293 61140.871094 270.112701 58394.851562 288.123199 43585.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013936936 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demecolceine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(O)C(=O)C=C12 INCHI=InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-8-15(22)16(23)10-13(12)14/h6,8-10,14,21H,5,7H2,1-4H3,(H,22,23)/t14-/m0/s1 INCHIAUX=ATWWYGQDYGSWQA-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936936 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936936 SCANS=3155 44.049198 20637.300781 52.918301 12279.480469 56.049198 13302.75 137.059296 39944.511719 150.054504 13570.459961 152.070404 13799.179688 160.075394 13646.360352 165.078003 25575.580078 176.070099 24794.150391 179.069901 14910.179688 181.085602 28804.169922 207.101395 24149.779297 223.075195 12915.929688 227.070099 29519.220703 234.112701 13115.719727 235.075104 29639.25 237.090302 16872.230469 240.077393 14625.299805 241.085602 16865.419922 242.093506 35318.179688 243.065002 15801.269531 249.090607 14556.080078 251.070007 29327.980469 252.103607 13819.980469 255.101303 17338.019531 256.108398 12758.490234 258.088501 19251.410156 263.069885 20595.029297 264.10199 13233.450195 265.085205 24811.480469 266.09259 20838.869141 267.1008 40710.78125 268.097992 38736.089844 271.096191 17447.779297 278.090912 19388.369141 279.064911 18993.490234 279.099091 15467.889648 280.097595 44495.058594 282.113708 19640.230469 283.096313 33188.371094 284.094299 16339.799805 287.0914 59172.339844 294.097992 22975.919922 295.0961 85531.992188 296.092499 41136.359375 299.116913 13670.719727 300.123413 45227.789062 310.118011 45942.648438 311.091492 44410.789062 312.123413 18565.640625 328.118103 34023.53125 342.134186 15008.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013936937 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demecolceine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(O)C(=O)C=C12 INCHI=InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-8-15(22)16(23)10-13(12)14/h6,8-10,14,21H,5,7H2,1-4H3,(H,22,23)/t14-/m0/s1 INCHIAUX=ATWWYGQDYGSWQA-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936937 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936937 SCANS=3156 52.9175 17860.910156 91.053802 41371.21875 94.040901 16584.75 95.048798 13997.679688 103.053902 21721.759766 104.049202 17194.300781 115.053902 32965.851562 122.035896 16805.759766 128.061707 25358.349609 131.048798 20170.050781 133.051895 68577.59375 133.064407 14424.179688 135.031204 21890.689453 137.059296 28835.560547 139.053894 23632.300781 141.069504 51469.96875 145.064499 15680.950195 150.054504 17902.650391 152.061707 97889.84375 153.069504 62047.800781 155.048798 19311.490234 156.056702 14328.570312 157.064606 15789.990234 161.059601 14510.929688 165.069595 126671.148438 166.077301 34388.53125 167.085403 38551.339844 168.056595 36076.769531 168.080597 16680.589844 169.064499 70975.890625 169.087997 13483.19043 176.062103 24036.169922 177.069702 40286.308594 178.077393 61148.910156 179.085403 36563.558594 180.056793 27184.439453 180.080505 25483.650391 181.064499 88557.671875 182.072205 25895.349609 183.043701 19133.140625 183.080505 20059.910156 184.051498 34145.648438 185.059494 27456.369141 189.069794 29539.800781 192.057007 18962.830078 193.064606 26842.880859 194.072296 42950.488281 195.080093 48120.890625 196.051895 14591.5 196.0755 30209.859375 197.059494 73101.367188 197.082901 34882.351562 198.0672 23815.330078 199.074997 18485.330078 201.054398 16959.740234 204.080902 12734.589844 205.064606 41705.628906 206.072205 17725.669922 207.080399 23910.980469 208.051605 20110.0 208.0755 20077.369141 209.059494 36611.371094 209.082703 13663.009766 210.067001 13793.070312 211.074905 24247.75 212.082901 13501.099609 213.054306 23619.849609 220.051605 14889.839844 220.075897 18119.949219 221.059402 30565.519531 222.066895 20272.720703 222.091293 14267.25 223.074997 32375.490234 224.078003 18797.75 225.054092 29031.070312 225.078903 19019.039062 229.049194 16451.029297 235.074402 14666.530273 236.071198 20271.269531 237.053894 17136.619141 239.069702 13470.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013936938 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demecolceine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(O)C(=O)C=C12 INCHI=InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-8-15(22)16(23)10-13(12)14/h6,8-10,14,21H,5,7H2,1-4H3,(H,22,23)/t14-/m0/s1 INCHIAUX=ATWWYGQDYGSWQA-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936938 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936938 SCANS=3157 40.659 887.0 40.899502 1546.390015 41.408798 808.150024 41.544399 765.039978 41.7551 775.679993 42.004601 921.859985 42.6782 1038.48999 42.7868 886.599976 44.049198 2913.27002 44.602299 872.950012 46.591301 1464.349976 47.278599 985.75 47.279099 1392.170044 48.033298 864.179993 48.741901 901.840027 48.975399 1015.969971 50.3815 1480.75 50.889198 913.650024 52.917099 5539.740234 52.917702 3804.25 52.918201 2754.419922 52.918499 3915.800049 52.9189 5469.799805 52.919601 6412.310059 52.919998 3621.939941 53.409698 830.309998 54.323101 1619.290039 54.3806 1150.109985 56.058899 1574.52002 56.324299 939.570007 57.326 843.080017 59.9855 843.26001 60.323799 905.039978 61.035801 923.070007 61.842602 836.580017 61.996799 1486.439941 63.183201 785.619995 63.673401 929.960022 63.6954 851.210022 63.986301 1059.469971 64.051598 1711.390015 64.5662 1412.050049 67.725998 964.840027 68.283798 818.809998 71.964203 840.869995 73.610298 1169.72998 75.5504 824.710022 76.861603 956.659973 78.817001 1108.119995 86.974602 946.070007 89.654099 934.97998 89.880501 932.780029 90.054199 1091.599976 90.672897 921.820007 91.137001 1051.52002 91.282204 912.309998 94.848602 895.099976 95.317497 886.409973 98.436699 982.929993 99.702003 904.599976 100.353302 797.299988 100.4104 1011.02002 106.505798 795.590027 112.496597 872.090027 120.805 855.549988 127.676697 1483.780029 131.313797 791.869995 141.859497 1490.140015 143.028 1755.969971 148.913498 987.710022 151.074402 1125.319946 154.660995 1552.890015 161.929001 1109.079956 168.343597 918.919983 174.020401 897.929993 175.664902 1007.5 176.070694 1152.449951 177.055603 1131.680054 179.679001 978.429993 179.891495 959.47998 181.085907 3503.570068 183.490494 1215.170044 186.739304 1598.569946 206.946503 1027.089966 207.1017 1089.449951 220.121796 1010.799988 234.112106 51744.570312 235.120193 1200.640015 240.603104 939.299988 254.010605 954.710022 256.09729 906.169983 258.088501 3693.25 260.742096 887.890015 267.101105 8139.02002 270.428589 1003.900024 272.844299 1659.310059 273.112305 5523.839844 277.083313 5651.850098 278.093597 1803.650024 279.096191 953.530029 281.118408 2195.870117 285.111908 1608.380005 285.275391 955.97998 286.67569 899.080017 287.128815 4406.660156 294.113098 7921.029785 295.119904 29989.429688 297.111206 1028.939941 298.113312 1367.050049 298.146301 6889.569824 299.120209 4528.580078 301.106689 6211.319824 301.143585 3238.23999 302.114197 10253.570312 303.675598 1040.910034 309.111694 50073.179688 310.119507 107757.859375 311.117004 17647.179688 313.143188 3772.860107 315.121307 15399.660156 325.135803 1082.640015 326.138 86249.6875 327.144989 11788.400391 328.118286 2568.530029 329.137909 20580.089844 330.133514 30443.570312 337.153412 1574.439941 341.095703 1863.660034 341.138 90815.539062 342.138397 3725.439941 343.141205 17415.289062 358.16449 2366325.5 359.167694 108789.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013936939 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demecolceine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(O)C(=O)C=C12 INCHI=InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-8-15(22)16(23)10-13(12)14/h6,8-10,14,21H,5,7H2,1-4H3,(H,22,23)/t14-/m0/s1 INCHIAUX=ATWWYGQDYGSWQA-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936939 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936939 SCANS=3158 40.696999 1211.949951 40.787201 1185.839966 41.250099 1306.170044 42.868 1367.290039 43.322601 1258.560059 43.382599 1190.430054 44.049198 50900.789062 44.886002 1434.180054 45.3442 1196.780029 47.656799 1257.280029 47.837502 1260.25 52.916 3263.550049 52.9165 2333.330078 52.917599 6155.899902 52.9184 6237.27002 52.9189 1698.839966 52.9207 1915.170044 55.041 1181.650024 55.479099 1242.380005 55.963402 1323.630005 56.049099 29733.919922 58.028801 1469.709961 58.378899 1393.26001 60.044102 10860.580078 63.651199 1211.77002 66.4561 1467.369995 67.456497 1221.030029 70.028397 1506.310059 74.388901 1370.660034 75.043701 4110.290039 76.151802 1351.339966 79.586502 1205.920044 90.054398 7082.959961 91.432999 1467.459961 97.185997 1578.300049 98.826103 1281.02002 100.6521 1334.97998 102.769302 1662.060059 103.798798 1480.199951 108.531303 1416.48999 109.264801 1404.339966 109.572998 1264.540039 111.152802 1467.48999 116.471901 1411.22998 119.049698 1829.699951 122.362602 1182.359985 125.059402 2017.290039 134.215805 1603.099976 134.443497 1318.160034 134.841705 1252.97998 137.059296 45659.609375 140.059204 1211.97998 145.064407 1932.939941 150.054596 3562.23999 150.067505 2366.899902 150.308197 1477.199951 151.074905 25216.849609 152.070206 29003.519531 160.051804 2707.679932 160.075195 26069.140625 161.059998 2053.919922 163.0746 1832.199951 164.069 1751.359985 164.682098 1397.98999 165.078094 56393.609375 166.085907 2129.560059 167.069702 1736.060059 167.106506 1470.339966 173.059692 10650.839844 175.061798 6045.200195 175.076599 1979.0 176.069595 16022.339844 176.084198 2142.51001 178.062195 6471.709961 179.069901 15409.009766 181.085403 56722.46875 188.069702 7194.490234 190.085602 14274.360352 191.068893 5137.990234 193.072998 34554.078125 194.094604 12343.759766 195.1017 1827.410034 198.069 1410.869995 198.542496 1501.900024 200.603699 1271.540039 202.0858 9166.05957 203.093704 17819.880859 203.703201 1314.410034 204.065094 1471.829956 205.085693 10750.719727 206.078293 2403.070068 206.095596 8953.55957 207.0811 1903.390015 207.101196 48611.859375 219.088898 18039.089844 219.259598 1582.130005 220.095795 5441.529785 221.1008 4607.799805 222.112106 1384.26001 225.089203 1383.76001 227.070099 3375.560059 227.1073 3139.530029 234.112198 175129.71875 235.074707 6272.129883 235.118607 5550.22998 237.090302 3854.370117 237.114594 4404.430176 238.560104 1315.859985 239.104706 1730.77002 240.078903 1927.910034 241.086105 8981.469727 242.093399 84328.046875 243.098694 1401.180054 247.071396 1817.089966 247.078995 1484.77002 249.090698 24416.660156 250.0979 8490.959961 251.069397 2001.900024 251.104797 3530.899902 252.077301 4068.360107 252.105392 2865.310059 253.0858 11154.209961 254.092896 3290.360107 255.100998 17883.710938 256.109009 20306.330078 257.115509 1614.569946 258.088501 72121.570312 262.062286 5814.52002 263.067108 3827.51001 263.09549 5131.649902 264.103485 3890.959961 265.083191 3444.379883 265.109711 23112.429688 266.093292 27140.519531 266.1185 4589.75 267.101196 59238.960938 268.104492 19941.199219 269.113892 4492.560059 270.088898 14864.919922 270.123901 18044.769531 271.096191 11848.629883 272.103607 16180.919922 273.112 57842.960938 277.085388 37169.320312 278.093201 64336.570312 279.064087 6749.049805 279.098694 34210.429688 280.098297 39821.859375 281.117004 58825.441406 282.11911 20522.349609 283.095306 22413.359375 283.126587 4418.240234 284.1026 27965.839844 285.111786 24765.259766 286.083008 3603.25 286.118591 11317.599609 287.091187 39624.148438 287.127686 23562.240234 288.099609 1520.390015 288.218292 1732.160034 293.105194 3299.379883 294.087311 43122.410156 294.114288 38426.730469 295.091797 44520.738281 295.120392 162645.515625 296.09259 50474.050781 296.127289 25243.730469 297.106689 21655.470703 297.136414 52737.261719 298.115204 43654.300781 298.144104 60440.761719 299.117401 69217.351562 300.091309 5644.830078 300.124695 21563.289062 301.106415 46013.949219 301.143005 4096.189941 302.114807 107961.867188 303.4711 1531.77002 307.121094 3113.97998 309.112 148163.25 310.119598 480696.71875 311.087402 27524.320312 311.118103 77856.59375 312.122894 42820.589844 313.142792 22774.869141 314.139099 32410.630859 315.119385 31258.300781 324.123108 8593.599609 325.132111 17060.970703 326.111603 82549.773438 326.1409 102248.289062 326.782196 1301.079956 327.145905 36334.359375 328.118011 136862.203125 329.136993 21047.960938 330.133911 52117.558594 340.150085 1610.219971 341.138489 78825.859375 342.134399 50287.421875 343.14151 88849.992188 358.165009 385438.71875 359.168915 20755.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013936940 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demecolceine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(O)C(=O)C=C12 INCHI=InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-8-15(22)16(23)10-13(12)14/h6,8-10,14,21H,5,7H2,1-4H3,(H,22,23)/t14-/m0/s1 INCHIAUX=ATWWYGQDYGSWQA-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936940 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936940 SCANS=3159 41.110401 1686.969971 41.6385 1422.040039 41.665199 1922.660034 42.033501 1562.109985 42.586102 1356.949951 43.0177 1475.560059 43.3158 1290.0 44.049198 39861.699219 44.251701 1564.329956 49.6199 1477.290039 49.8568 1624.569946 51.214901 1768.619995 52.655399 1461.890015 52.917 9922.969727 52.917999 12362.509766 52.919601 8457.259766 52.9203 3716.389893 55.017601 5279.240234 56.049099 34625.011719 58.0285 7767.620117 60.044201 4404.709961 61.9179 1540.530029 62.384399 1474.689941 62.779099 1421.160034 62.9095 1574.660034 64.492699 1439.150024 69.456001 1511.569946 70.028503 1646.51001 74.374603 1518.800049 75.706398 1759.76001 79.053802 1440.530029 86.440598 1344.930054 90.453499 1468.76001 91.053802 34301.238281 92.325302 1684.810059 94.0411 3556.709961 95.048798 4364.919922 103.054001 8913.679688 104.061699 11006.769531 104.7276 1645.109985 105.069504 8195.44043 107.048897 7423.120117 107.222702 1631.699951 110.035896 8501.280273 111.043602 2657.810059 111.792 1704.25 115.053902 6589.850098 117.069702 3964.070068 118.064499 10018.490234 119.048698 30639.679688 119.072601 7738.740234 120.080902 3864.02002 121.064499 3767.0 122.035896 15665.860352 122.059402 1551.619995 123.043602 16916.710938 124.051399 1780.52002 125.059196 4698.839844 128.832199 1573.079956 129.069595 1508.170044 130.064804 10154.900391 131.048904 22663.839844 132.043198 1447.410034 132.056396 5680.819824 132.200897 1384.959961 133.042603 2071.719971 133.051804 180574.125 133.063904 27650.869141 135.031494 3163.800049 135.042801 6541.930176 136.051605 4102.589844 137.048203 5446.720215 137.059296 142996.890625 138.066895 10601.820312 144.076401 1450.560059 145.0513 2070.090088 145.064301 26419.730469 146.059692 15840.19043 146.071701 4120.25 147.043594 21606.980469 147.067795 10861.780273 147.080002 4358.609863 148.051193 11964.509766 148.075302 34044.121094 149.059601 10294.339844 150.054596 77658.101562 150.067093 8233.419922 151.038498 3699.22998 151.075104 14084.849609 152.071396 13451.0 153.069504 11898.900391 156.057098 1786.52002 158.060104 6663.830078 159.044495 5092.689941 159.068207 1824.569946 159.080902 1994.77002 160.051697 2514.300049 160.075302 26154.089844 161.046402 2116.469971 161.059402 31427.609375 161.083405 1782.869995 162.054993 1856.079956 163.075302 12417.200195 163.407501 1726.670044 164.070206 34650.070312 165.068802 15667.780273 165.078903 2547.340088 166.077301 9866.349609 167.048492 4042.620117 167.085205 31217.740234 169.064407 19868.580078 169.247696 1511.319946 171.080505 7135.939941 173.059799 8160.939941 173.358398 1828.23999 174.054504 2063.679932 174.068207 1949.630005 174.091599 1764.73999 175.038406 3999.879883 175.061295 7101.169922 175.076096 5068.629883 176.069901 67892.242188 176.083801 38555.570312 177.054092 22009.980469 177.070099 10466.969727 177.088593 1706.849976 177.543106 1721.319946 178.077393 19494.919922 178.941696 1491.699951 179.069794 27512.199219 179.085602 32618.400391 179.102097 1616.170044 180.056702 3590.27002 180.0802 2467.790039 181.064407 53771.121094 181.085403 35774.941406 181.101303 2472.530029 182.072098 19270.179688 183.044006 12169.389648 183.080795 16688.859375 184.051498 9502.959961 185.059799 8104.339844 187.0746 2791.280029 188.048798 1445.530029 188.070099 21743.099609 189.0522 1745.920044 189.070206 8210.099609 190.085999 14018.780273 191.052704 1685.410034 191.069794 24490.039062 191.086502 15004.549805 191.418198 1543.890015 192.064804 35368.578125 193.065094 12221.139648 194.072601 21261.900391 194.0952 9131.69043 195.044907 12846.769531 195.080093 76708.210938 196.0522 4744.049805 196.088699 5421.109863 197.059494 62883.140625 197.096695 16976.949219 198.067093 33625.660156 199.074997 81537.648438 201.054794 4502.580078 203.093704 10160.879883 204.064499 24670.300781 205.065002 40865.789062 205.085495 1872.98999 206.074295 25818.589844 206.096497 4526.459961 207.0802 94542.78125 207.101501 20705.830078 207.210098 1655.689941 208.052795 6734.950195 208.072601 6664.810059 208.088806 10974.219727 208.108994 3999.120117 209.059494 28379.400391 209.095703 30534.570312 209.116104 3463.800049 210.067093 19161.390625 211.039597 3878.0 211.074997 73355.671875 211.096893 2768.110107 212.046402 13132.650391 212.082794 32600.699219 212.104996 4154.029785 213.054306 16609.140625 213.090607 39894.21875 214.061401 10118.19043 214.083405 1772.699951 215.070099 36019.910156 217.064301 8602.030273 218.079102 15803.839844 219.080704 32759.160156 220.052399 5108.640137 220.074097 6060.160156 220.0952 1984.97998 221.059402 22490.900391 221.082504 2399.399902 221.096695 12877.94043 222.067307 30067.769531 222.091003 31103.589844 223.075104 104245.46875 223.098404 4774.569824 224.082306 51567.75 224.107101 24846.279297 225.031204 1779.030029 225.054306 36499.160156 225.076797 6179.959961 225.090698 31573.820312 226.061996 26846.919922 226.084396 6758.27002 226.099899 2354.540039 227.070099 115878.109375 227.103607 22297.470703 228.042694 2006.540039 228.077606 18515.359375 228.101898 2402.800049 229.049103 8472.959961 229.085693 14707.929688 232.0755 1790.050049 233.059402 30021.25 234.067001 29997.300781 234.091507 26095.189453 235.074905 127878.476562 235.099503 13529.950195 236.046204 6296.129883 236.079895 31803.660156 236.107605 27759.109375 237.053894 18262.599609 237.090103 63926.339844 238.061096 8523.610352 238.087799 1819.680054 238.098404 10461.150391 239.069794 36911.851562 239.105392 28088.539062 240.077606 89651.3125 240.103195 34966.910156 241.048798 7449.990234 241.085205 64646.070312 242.056595 4545.879883 242.092499 19945.160156 243.065094 54139.398438 243.092407 1998.030029 244.072601 25043.330078 247.074905 21613.220703 248.075394 9633.849609 248.108002 1839.709961 249.053299 10780.969727 249.089096 27227.429688 250.061401 25492.609375 250.087296 51623.109375 251.069901 120294.820312 251.095901 23185.830078 252.076797 58703.808594 252.102707 57950.699219 253.047806 4499.600098 253.080093 42850.910156 254.055405 2086.26001 254.085693 19033.75 254.118103 4646.75 255.065308 37101.730469 255.100906 48760.191406 256.072296 48951.679688 256.100006 13086.44043 257.045105 6421.029785 257.078888 24449.779297 257.107086 2755.01001 258.089111 5530.069824 259.0961 22864.759766 262.087189 7501.660156 263.069794 54353.238281 263.09671 7305.689941 264.0737 21227.429688 264.1026 24426.269531 265.085114 72216.171875 265.112701 1786.890015 266.090698 22094.960938 266.120514 8482.299805 267.064606 5999.060059 267.100586 93838.59375 268.070709 30484.519531 268.097809 82411.289062 268.870392 1695.219971 269.079895 20941.060547 270.078491 8304.679688 271.061005 5816.549805 271.095795 19058.759766 272.066711 5935.279785 272.095001 5709.660156 272.128601 5902.870117 273.077515 2084.419922 277.084106 4300.220215 278.084015 16786.470703 279.064697 36895.070312 279.0961 16235.110352 279.150085 1524.839966 280.068787 18575.189453 280.097504 54620.960938 281.071289 11383.790039 281.107513 7202.899902 282.079803 19517.419922 282.112793 32356.339844 283.096405 55717.328125 284.092194 30351.070312 285.102997 9965.80957 287.091614 59110.089844 291.394012 1799.949951 293.079803 13789.599609 294.08139 1852.819946 294.114685 11975.169922 295.095886 80225.992188 296.092804 41507.410156 297.102295 12271.860352 298.072388 4161.850098 298.112213 1993.630005 299.085388 2205.840088 300.087891 4931.850098 300.123413 46884.078125 310.109314 5350.600098 311.091705 21077.320312 312.123505 2132.75 313.095215 2140.219971 328.122986 2098.889893 END IONS BEGIN IONS TITLE=CCMSLIB00013936941 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Demecolceine_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(O)C(=O)C=C12 INCHI=InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-8-15(22)16(23)10-13(12)14/h6,8-10,14,21H,5,7H2,1-4H3,(H,22,23)/t14-/m0/s1 INCHIAUX=ATWWYGQDYGSWQA-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936941 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936941 SCANS=3160 51.022598 1600.880005 51.2631 1591.900024 51.902 1387.160034 52.556301 1579.209961 53.061699 1665.170044 53.9758 1364.069946 55.017601 7932.25 56.049198 25649.810547 56.051899 1469.560059 58.0284 2295.439941 60.044102 5753.279785 60.891701 1414.089966 61.1073 1680.359985 65.0382 21422.730469 66.046097 6559.790039 68.996902 2058.780029 70.028603 2455.669922 70.324303 1362.660034 70.657303 1437.459961 72.870903 1479.219971 73.431 1499.569946 76.885002 1418.969971 77.0383 13675.629883 78.046303 8286.950195 79.053902 12630.759766 80.049103 6023.220215 88.820396 1549.02002 89.038498 13591.709961 90.046303 2632.090088 91.053802 76374.6875 91.823097 1484.560059 94.041 22846.740234 95.048798 33668.738281 95.246696 1434.420044 96.864799 1823.219971 102.046204 14206.360352 103.053802 38171.019531 104.049103 36841.828125 104.061699 7534.029785 105.033501 1817.599976 105.044296 6263.77002 105.056702 2656.540039 105.069397 10387.400391 106.065002 5492.450195 107.036102 15331.839844 107.049004 16033.05957 110.036102 11008.330078 111.044197 1864.310059 114.045998 2371.139893 115.053902 143628.65625 116.062103 7838.459961 117.0569 5585.600098 117.069397 8177.029785 118.041298 4051.620117 118.064796 15123.830078 119.048798 27439.689453 120.043999 6494.450195 121.064903 4185.419922 122.035896 17384.900391 122.059303 1716.050049 123.0438 10335.44043 124.051201 1628.73999 126.046303 11181.30957 127.053902 19024.359375 128.061707 80472.976562 129.033295 1680.829956 129.069504 25601.910156 130.041107 2820.25 130.064804 23670.369141 131.048798 37402.148438 132.045105 1795.530029 132.056595 8100.859863 132.079895 1659.650024 133.041 2183.449951 133.051895 125527.3125 133.063995 23429.880859 134.059402 4104.879883 135.031204 26267.580078 135.042892 10038.099609 136.052002 1979.709961 137.048004 4768.660156 137.059402 89935.71875 138.046997 1676.23999 139.054001 88486.851562 140.061707 23257.580078 140.173706 1635.930054 141.057907 3332.77002 141.069504 130434.460938 142.041199 2355.320068 142.076508 4041.679932 143.048904 8035.720215 143.072906 2269.149902 144.056595 20750.980469 145.052399 4925.620117 145.064499 56251.46875 146.059601 17726.869141 147.043793 19957.169922 147.067307 7807.5 147.079803 2004.880005 147.656403 3998.72998 147.663895 6408.310059 147.669205 11232.950195 147.675201 15662.790039 147.679504 11237.719727 147.684692 26001.419922 147.690598 24565.949219 147.696701 17306.890625 147.702301 12360.370117 147.707794 11384.230469 147.711899 3716.419922 148.051895 7454.140137 148.075607 15643.089844 149.059906 5000.629883 150.054596 54151.78125 150.067505 9767.280273 151.0392 2099.22998 151.053894 22022.160156 151.075302 13305.209961 152.061707 263983.1875 153.057007 3809.080078 153.069397 120408.796875 154.040695 3835.790039 154.064499 30541.490234 154.077194 6211.069824 155.048599 54121.53125 155.060501 8306.719727 155.085403 13460.80957 156.056595 16014.259766 157.064407 24615.589844 158.035995 4264.850098 158.059906 4874.140137 158.072601 1902.329956 159.045197 1958.780029 160.075302 21166.029297 161.046402 1938.650024 161.059494 21642.609375 162.054993 2040.27002 162.067902 1958.939941 163.053894 35566.109375 163.075897 6887.649902 164.061493 35032.820312 164.072403 5734.779785 165.069595 258821.734375 166.077194 34341.191406 167.048904 16049.410156 167.072006 23036.189453 167.085495 41690.199219 167.276093 1591.829956 168.056702 52746.210938 168.080505 45501.449219 169.049896 2219.040039 169.064499 130389.039062 169.080704 4250.709961 169.088394 16569.939453 170.036407 8831.400391 170.059296 3292.679932 170.072098 5426.370117 171.043793 22902.009766 171.080704 4092.810059 172.051498 7074.160156 173.059601 10509.099609 174.053101 2010.0 175.061798 9209.169922 175.076004 2624.27002 176.0625 58006.398438 176.069107 5780.709961 176.084106 13469.0 177.054398 12533.379883 177.069794 56145.910156 178.062195 2815.97998 178.077499 88216.15625 179.047897 6551.399902 179.070602 20168.929688 179.085495 42018.898438 180.056702 29914.759766 180.080505 52468.550781 181.048004 2464.0 181.064606 138772.328125 181.085205 38514.011719 182.033295 2075.590088 182.072403 27504.929688 183.043594 30503.009766 183.064804 11042.730469 183.080902 24150.740234 184.051407 40339.539062 184.072601 6345.830078 185.059402 33317.660156 186.031204 5718.240234 188.069504 13909.150391 189.069794 57089.179688 190.063507 6934.470215 190.082596 5894.390137 191.052902 3735.540039 191.071396 36941.859375 191.087799 12345.570312 192.0578 26648.050781 192.080307 19678.210938 193.064804 38752.519531 193.085693 6321.339844 194.072601 50355.710938 194.093903 12172.730469 195.044205 9244.820312 195.0802 81455.46875 196.052002 19977.300781 196.075394 38024.960938 196.092804 1890.119995 197.059494 108275.648438 197.082199 27979.130859 197.098999 2191.050049 198.0672 32515.369141 198.087097 4708.439941 199.038895 4975.899902 199.075104 56899.25 200.0466 13348.339844 200.067902 1682.52002 201.054504 14581.379883 203.093307 11758.400391 204.062698 13951.879883 204.081207 21319.339844 205.064697 70499.96875 205.085098 14911.94043 206.0737 29247.580078 206.095795 12994.490234 207.045105 5773.089844 207.0802 64641.429688 207.1017 28976.519531 208.051804 25595.730469 208.074997 25901.189453 208.089294 3152.790039 208.110596 2924.47998 209.059494 52027.328125 209.080002 3109.649902 209.096695 13408.290039 210.067093 25654.960938 210.089798 8426.019531 211.0392 3323.699951 211.075104 56766.230469 212.0466 21618.220703 212.082703 29671.710938 212.103699 2998.76001 213.054504 24952.900391 213.0905 21521.830078 214.062805 9267.780273 215.069901 25006.550781 216.0802 4728.77002 217.064301 3069.899902 218.076904 7476.200195 219.043701 2897.77002 219.081299 22215.259766 220.052307 19692.330078 220.075699 34770.191406 221.059494 48338.410156 221.081299 11721.549805 222.067093 37332.730469 222.091507 27626.349609 223.075104 83647.070312 224.047302 3972.52002 224.069107 6973.609863 224.082794 26269.310547 224.106796 13844.900391 225.054199 51858.890625 225.078705 31985.609375 225.092407 11468.129883 226.062103 21180.490234 226.084 2162.360107 227.070007 82180.34375 227.093903 1995.890015 227.106903 9087.410156 228.041504 8073.27002 228.077393 18714.339844 229.049194 25071.939453 229.0858 5108.790039 232.075394 2656.73999 233.059402 25188.169922 233.083603 7727.290039 234.066803 31137.650391 234.091293 23686.580078 234.114105 12218.580078 235.074905 100597.3125 235.099594 4718.319824 236.046097 17484.199219 236.072006 41260.230469 236.107193 17224.75 237.053802 29185.699219 237.090195 42781.050781 237.1138 2018.469971 238.062103 11113.290039 238.091599 10544.230469 239.069397 36660.539062 239.103897 23040.759766 240.077499 70714.359375 240.102707 19158.75 241.049103 16074.240234 241.084702 48841.289062 242.092896 45376.71875 243.065308 45106.800781 243.093704 4042.860107 244.072495 10044.0 247.074905 17386.849609 248.075394 13709.910156 248.107407 2426.23999 249.053894 20194.279297 249.089905 32780.039062 250.061203 23344.029297 250.087997 47318.96875 251.070007 103311.890625 251.096497 18800.900391 252.076202 56750.070312 252.103394 42546.890625 253.047699 9527.05957 253.078903 39263.078125 254.055801 2121.649902 254.087708 17189.060547 255.065201 31936.800781 255.1008 46021.78125 256.072388 34669.378906 256.103699 19717.990234 257.044403 12001.240234 257.079498 21845.189453 258.088715 24509.160156 259.096893 12085.259766 262.087097 8583.860352 263.070007 55210.628906 263.096405 10178.379883 264.073303 22983.400391 264.102692 33801.078125 265.050812 7196.470215 265.084412 63747.230469 265.111389 12249.980469 266.091492 44567.238281 266.119904 9306.620117 267.064301 13187.459961 267.100586 101819.992188 268.071014 31152.380859 268.098206 92480.9375 269.079407 24563.890625 269.11261 1984.02002 270.081512 12304.820312 270.122894 7197.930176 271.061798 13343.150391 271.09549 29763.130859 272.066406 3983.810059 272.099487 8536.849609 272.130615 5035.339844 273.077209 1992.650024 273.111511 14052.679688 277.084991 15987.959961 278.088409 35361.839844 278.120087 1901.420044 279.064789 54403.609375 279.098297 41114.609375 280.07019 12142.200195 280.097809 105310.25 281.071594 19814.660156 281.113708 15723.05957 282.080597 21247.679688 282.114105 42671.378906 283.096191 80660.96875 284.093903 45870.359375 284.127899 5668.540039 285.075195 13699.160156 285.107086 10695.240234 286.114197 2042.199951 287.091614 128487.039062 287.124695 3108.459961 292.098907 14425.30957 293.080688 22976.109375 294.085693 26247.740234 294.114014 25873.259766 295.096191 207517.078125 295.128113 5943.060059 296.059113 2136.379883 296.092499 103818.007812 296.127411 14605.19043 297.10611 28980.349609 298.072601 6910.419922 298.114899 19339.730469 298.146088 7310.140137 299.08429 1921.449951 299.117889 26494.160156 300.089294 17335.580078 300.123413 108714.15625 301.106415 1897.02002 302.115509 16783.660156 306.391815 1705.790039 309.111511 17491.380859 310.117401 114322.09375 311.091614 135661.375 312.093109 1890.560059 312.123505 47496.339844 313.095612 8512.709961 314.139404 20455.25 315.112793 3244.810059 324.123901 11423.830078 326.109589 10243.129883 326.143311 18161.080078 327.148804 2240.97998 328.118286 95851.117188 340.117188 1817.709961 342.133606 49620.261719 343.141693 18280.570312 361.912292 1783.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013936942 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demecolceine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(O)C(=O)C=C12 INCHI=InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-8-15(22)16(23)10-13(12)14/h6,8-10,14,21H,5,7H2,1-4H3,(H,22,23)/t14-/m0/s1 INCHIAUX=ATWWYGQDYGSWQA-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936942 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936942 SCANS=3161 41.3773 1211.51001 41.417099 1153.449951 41.633801 1322.73999 42.0336 7183.930176 42.579201 1659.329956 42.746799 1305.26001 43.017601 3316.959961 44.049198 31841.519531 44.349701 1171.699951 44.889999 1192.439941 46.977402 1772.77002 48.2924 1481.98999 49.038399 1208.939941 52.262402 1254.5 52.917599 15373.370117 52.918201 3273.290039 52.9193 2572.929932 52.919899 6226.640137 54.372501 1468.660034 54.391899 1444.910034 55.001499 1674.439941 55.017601 15104.200195 55.5116 1417.72998 55.798901 1365.969971 56.049099 26638.390625 56.7733 1283.01001 58.028599 5856.689941 58.749901 1391.640015 60.044201 3528.22998 61.7929 1236.23999 62.087101 1291.199951 64.429703 1455.849976 65.0383 4930.819824 65.3022 1227.869995 66.768097 1188.339966 69.0326 1585.160034 70.028397 1627.079956 71.492401 1302.47998 73.641602 1308.890015 78.045998 2704.030029 79.053902 8258.370117 79.9011 1319.130005 80.049103 1639.890015 81.069298 1538.540039 90.0466 1564.930054 90.486603 1286.150024 91.053802 67240.609375 91.198898 1436.380005 92.693604 1444.650024 93.033401 1921.329956 94.040901 17301.380859 94.819 1310.180054 95.048798 17809.580078 98.171097 1411.689941 102.055298 1178.97998 103.053802 26063.970703 104.049301 10999.110352 104.061798 12662.830078 105.0569 1674.02002 105.069504 17118.310547 106.065002 3461.199951 106.880798 1544.449951 107.036201 3518.870117 107.048798 11970.719727 109.051598 1486.310059 109.063904 1984.72998 110.035896 11314.549805 111.043701 8779.790039 115.053802 28407.599609 116.061996 3288.01001 117.0569 8562.480469 117.069504 12666.94043 117.750298 1353.790039 118.041199 2922.399902 118.064697 18420.320312 119.048798 32641.029297 119.0728 4248.0 120.0802 3989.919922 121.064301 8382.5 122.036003 29894.509766 122.059601 2875.77002 123.043602 21159.919922 125.0597 1510.369995 128.062103 13093.120117 129.069595 11326.639648 130.065094 14664.599609 131.048798 37456.640625 132.0448 1515.709961 132.056107 7091.259766 133.051895 213631.375 133.063995 34594.601562 134.059006 5251.819824 135.031097 22819.039062 135.042496 5525.649902 135.067993 3274.0 136.052002 3791.080078 136.074097 1326.209961 137.047897 10363.169922 137.059402 120541.921875 139.054092 20321.089844 141.069397 34385.691406 142.077194 1966.459961 143.049393 2374.52002 144.056793 9010.070312 145.052307 3113.310059 145.064499 29240.580078 146.036499 1536.969971 146.059692 22742.519531 146.071793 3487.560059 147.043793 22976.539062 147.067703 8528.120117 147.080093 5097.529785 148.051605 20711.830078 148.075195 12566.730469 148.884598 1518.410034 149.047104 2658.709961 149.059296 15784.320312 150.054703 73956.320312 150.0672 7861.549805 151.0392 6256.930176 151.074905 6961.240234 152.061707 64722.738281 153.069504 59651.351562 154.076706 6307.799805 154.6633 3489.0 155.048798 17153.019531 155.085403 12026.540039 156.056503 11687.650391 157.064407 13848.80957 158.059494 4452.5 159.044006 5809.890137 159.067093 5471.25 159.080505 3358.810059 160.051895 1971.920044 160.075195 18209.810547 161.046402 10590.05957 161.059402 46140.410156 162.054596 5119.240234 163.061996 1849.349976 163.075699 8308.120117 164.070206 23923.929688 165.054993 1854.619995 165.069595 113538.140625 166.077194 39233.558594 167.048706 14946.700195 167.072006 1473.910034 167.085297 79884.851562 168.056503 36591.859375 168.080399 5484.609863 169.051804 1559.849976 169.064499 68889.0 169.080704 1701.069946 169.088196 4553.810059 170.072296 11225.30957 171.044098 3746.780029 171.080399 15969.580078 172.052094 6063.379883 173.059402 12163.030273 174.054092 1900.609985 174.068207 1770.459961 175.0383 3413.219971 175.060806 1474.160034 175.075897 3464.120117 176.069305 13683.419922 176.083405 24866.869141 177.054001 15772.740234 177.069702 57092.359375 178.077499 66410.226562 179.070496 9627.049805 179.085297 80417.601562 180.056595 32503.240234 180.079895 25075.289062 181.064407 125982.273438 181.083694 12426.660156 181.102402 6608.22998 182.072098 43264.128906 183.043594 34570.109375 183.0802 43437.53125 183.142197 1552.430054 184.051407 49709.351562 184.070999 1903.400024 184.088196 1522.439941 185.059296 36928.730469 185.096405 2329.47998 186.069901 1608.829956 187.075104 10992.490234 188.069794 8392.429688 189.069702 35591.328125 190.049698 1495.47998 190.078094 13663.419922 191.069 11040.980469 191.085693 32473.939453 192.059296 15261.240234 192.080399 7004.160156 193.064606 34738.171875 193.086105 6257.709961 194.072403 71107.328125 194.094803 20097.509766 195.044403 16434.519531 195.062607 1438.75 195.080093 140467.28125 195.099396 1123.949951 196.052002 23519.349609 196.074097 18963.890625 196.089996 14660.830078 197.059402 113295.726562 197.082794 50423.199219 197.100006 5234.47998 198.067001 54771.539062 198.0896 7614.060059 198.792801 1437.650024 199.039703 4572.220215 199.075104 81878.226562 200.046799 13902.530273 200.069397 1762.97998 200.083298 1381.800049 201.054306 26564.580078 204.061493 5427.080078 204.081406 12185.650391 205.064606 87532.398438 205.086197 9425.240234 206.072601 46005.109375 206.093903 5363.649902 207.045593 3922.129883 207.0802 96961.609375 208.051605 31609.080078 208.0755 31322.400391 208.091202 5514.399902 208.110306 6338.220215 209.059296 58474.53125 209.080795 15924.75 209.097 20362.949219 210.066895 34279.511719 210.090103 14396.25 211.0392 13319.0 211.074997 86039.710938 211.097397 4294.72998 212.046494 35418.761719 212.082703 49780.191406 212.106094 2877.219971 213.054504 46382.761719 213.090607 35796.058594 214.061996 13197.75 214.084793 6306.660156 215.069901 38773.53125 216.078705 4121.600098 217.064896 6108.870117 217.090103 1466.800049 218.073502 10652.169922 219.044098 1892.73999 219.079895 34510.019531 220.051605 32642.070312 220.075806 33594.28125 221.059402 56546.550781 221.083099 22523.400391 222.067001 60706.339844 222.091202 41185.710938 223.074997 112605.3125 223.098694 13220.120117 224.071304 4372.839844 224.082397 50260.75 224.106598 15013.070312 225.054092 70242.390625 225.078903 53225.210938 226.061493 36844.808594 226.086304 18192.160156 227.032593 1683.930054 227.070099 67187.921875 227.106705 6394.339844 228.041595 7753.77002 228.077499 29816.550781 228.102097 8852.030273 229.049301 46311.121094 229.072906 3176.889893 229.087204 7152.240234 232.075394 1935.180054 233.059097 22053.150391 233.082199 1768.380005 234.067093 34262.78125 234.091705 22653.330078 235.074905 87904.382812 235.100204 4455.450195 236.046005 23080.210938 236.071793 39572.660156 236.107498 14261.639648 237.053894 42783.25 237.077301 3896.360107 237.090103 35690.050781 238.061203 11697.269531 238.0867 15776.410156 239.069504 37357.890625 239.096298 14483.80957 240.077393 68995.867188 240.102905 25498.210938 241.049194 19708.509766 241.084396 34784.378906 242.056198 7364.899902 242.082001 16486.890625 243.065094 30490.050781 244.072205 11824.049805 247.074799 6487.680176 248.044601 1848.369995 248.073196 10749.639648 249.053894 19903.779297 249.080902 9916.94043 250.061493 27128.160156 250.086899 43321.53125 251.069901 74646.320312 251.0952 14399.69043 251.912094 1483.699951 252.076294 50006.320312 252.103302 20969.650391 252.876404 1351.97998 253.048203 23907.919922 253.075806 46757.398438 254.055206 3836.75 254.082993 14120.969727 255.064804 9623.30957 255.101303 11615.610352 256.072296 35151.71875 256.097992 8565.709961 257.043915 13377.990234 257.0755 8051.359863 259.095215 5785.740234 262.088013 3552.399902 263.070496 17044.050781 264.072693 14159.849609 264.102203 8646.959961 265.048615 5587.839844 265.083191 22979.339844 265.9599 1692.189941 266.083191 17073.560547 267.063812 9072.490234 267.098785 28358.619141 267.51239 1571.48999 268.070404 17782.080078 268.097809 27292.009766 269.0755 2728.340088 270.077087 7996.649902 278.082306 5787.910156 279.063202 4704.700195 280.068512 4077.350098 280.099091 12921.169922 281.071808 7741.680176 282.077087 13730.889648 282.110687 3991.26001 283.095215 6480.240234 284.092896 4746.609863 287.09201 1656.859985 293.082611 1535.109985 295.094299 9478.25 296.093994 4022.949951 297.098907 2002.800049 319.753113 1426.209961 359.571991 1481.199951 END IONS BEGIN IONS TITLE=CCMSLIB00013936943 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchiceine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C2C(CC[C@H](N=C(C)O)C3=CC(=O)C(O)=CC=C23)=C1 INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1 INCHIAUX=PRGILOMAMBLWNG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936943 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936943 SCANS=3162 52.917599 14953.120117 52.919201 15918.549805 54.940498 57.360001 60.044102 87.260002 89.059303 576.650024 101.059196 156.690002 111.043602 475.51001 115.038498 225.059998 129.054306 665.299988 130.049606 175.720001 133.085495 218.399994 141.297394 99.099998 143.069794 276.220001 145.049301 122.82 147.065094 131.949997 148.059998 244.660004 154.662506 1624.180054 154.676498 1463.52002 155.0336 967.539978 161.080505 279.01001 172.096207 81.629997 173.044098 1239.890015 177.111801 685.080017 235.075104 201.339996 235.154602 184.429993 241.475296 67.199997 253.009201 59.369999 263.069702 214.300003 267.101196 892.22998 273.028687 113.489998 274.031799 168.910004 295.095795 822.02002 296.096802 64.68 299.096008 2579.389893 312.122314 848.73999 324.326294 855.859985 325.329315 458.970001 326.139587 154.589996 327.122589 3198.199951 339.345093 380.640015 340.347809 302.459991 344.148987 2399.73999 354.133087 565.469971 368.149109 1364.540039 368.37619 193.220001 369.248901 105.879997 371.135895 143.929993 385.305115 291.880005 385.37619 627.530029 386.159607 176932.25 386.261292 8978.429688 386.361694 1756.27002 387.163208 10117.929688 392.444885 61.060001 END IONS BEGIN IONS TITLE=CCMSLIB00013936944 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchiceine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C2C(CC[C@H](N=C(C)O)C3=CC(=O)C(O)=CC=C23)=C1 INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1 INCHIAUX=PRGILOMAMBLWNG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936944 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936944 SCANS=3163 44.049301 137.690002 45.033199 389.279999 52.9174 1545.780029 52.918701 2151.679932 52.920101 837.830017 57.069599 372.290009 60.044102 1306.900024 69.069504 126.690002 71.085297 161.190002 81.069504 112.870003 83.085098 141.130005 84.044098 709.039978 86.059799 331.049988 89.059303 1294.369995 95.085098 258.019989 96.044296 142.770004 97.0644 103.709999 97.1008 186.039993 100.039001 823.799988 101.059402 399.0 102.054398 225.899994 111.043701 1056.410034 114.054802 105.010002 115.038597 115.379997 115.074898 218.020004 129.054794 224.389999 130.049606 150.330002 133.085602 189.960007 137.059402 1048.959961 145.064804 113.370003 148.059402 151.110001 151.075607 195.520004 152.070404 285.940002 153.054092 153.5 154.662598 1712.76001 154.676804 1396.459961 155.033493 946.710022 160.075394 508.839996 165.078003 155.039993 167.069901 873.909973 173.059799 216.029999 176.070496 282.119995 179.057205 120.220001 179.085495 136.220001 188.070496 244.740005 190.086105 121.690002 191.069901 356.720001 193.0858 359.940002 202.086197 149.479996 205.087006 181.809998 207.0802 2264.550049 208.091995 181.110001 209.0961 144.910004 211.075302 493.450012 211.111496 419.200012 217.063995 316.450012 217.086502 135.320007 220.096497 3324.52002 221.098694 243.169998 223.075394 168.880005 224.082901 1075.579956 224.106003 104.629997 225.090302 484.970001 227.070007 205.850006 227.105499 225.149994 234.068207 103.519997 235.074997 5649.569824 236.081299 706.109985 237.090393 439.0 239.073502 158.830002 239.106293 3767.550049 240.109497 116.050003 241.085495 196.800003 243.101196 197.029999 249.090698 756.590027 252.089401 1318.040039 253.085693 774.840027 255.100906 386.48999 259.09491 369.76001 262.103699 160.710007 263.070099 5062.859863 263.098297 98.970001 264.075989 556.940002 265.083191 159.979996 266.099915 176.639999 267.10141 13788.820312 268.1073 1579.819946 269.0802 640.789978 269.111694 121.769997 270.099701 206.210007 271.096313 9519.540039 272.102692 461.359985 277.085114 437.079987 279.090302 254.070007 280.092194 1879.189941 281.093811 388.98999 283.10791 630.01001 284.066101 332.959991 284.121887 2906.76001 285.111603 909.530029 286.115906 319.549988 287.098602 248.210007 288.099213 308.140015 293.104401 203.509995 294.112701 889.309998 295.096313 8840.75 296.102905 3746.459961 297.097198 1141.540039 299.096802 24224.240234 300.12851 124.139999 301.104614 123.580002 302.138702 1273.589966 308.128296 181.009995 309.110413 356.920013 310.108185 467.730011 311.114899 2078.98999 312.121307 7398.390137 313.12619 384.320007 314.104889 160.339996 315.115906 246.990005 316.130615 896.599976 324.326111 1641.410034 325.131012 741.5 325.329498 1032.900024 326.138306 3644.959961 327.122498 9186.240234 328.122803 718.349976 329.125488 1618.469971 336.122711 479.399994 338.101898 281.279999 340.154297 517.01001 343.139496 284.730011 344.148895 17042.519531 345.1521 967.830017 353.125488 1259.369995 354.132904 1315.599976 368.149109 5323.359863 368.389099 110.029999 369.149597 306.51001 371.135498 258.109985 385.311707 137.089996 386.159607 33865.839844 386.244507 253.710007 386.302094 1249.819946 387.162994 2340.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013936945 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchiceine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C2C(CC[C@H](N=C(C)O)C3=CC(=O)C(O)=CC=C23)=C1 INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1 INCHIAUX=PRGILOMAMBLWNG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936945 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936945 SCANS=3164 43.017601 1030.469971 44.049198 406.029999 45.033199 837.789978 52.917599 16382.150391 52.9193 13802.780273 55.053902 868.52002 56.049198 391.970001 57.069599 1319.359985 58.0648 80.660004 59.048801 73.019997 60.043999 1524.180054 68.049103 107.870003 69.069504 660.400024 70.028503 224.710007 71.085197 401.73999 72.044197 92.040001 81.069504 331.920013 83.048698 152.789993 83.085197 494.470001 84.043999 733.539978 85.028099 383.850006 85.1008 188.0 86.0597 378.829987 87.043701 205.929993 89.059196 567.539978 91.0541 133.600006 95.048798 210.220001 95.085197 723.0 97.0644 90.400002 97.1007 126.540001 100.039001 430.98999 101.059303 340.429993 102.054703 135.25 107.048897 121.849998 109.0644 84.099998 109.100899 127.230003 110.058403 76.07 111.043701 638.909973 115.074997 184.600006 117.069603 90.010002 119.048698 91.989998 121.064598 155.089996 123.043701 241.380005 125.059402 202.5 130.049393 102.43 130.064896 83.760002 131.048904 310.26001 131.0728 200.910004 132.080399 108.489998 133.064407 290.299988 137.059296 2554.189941 138.054794 257.040009 138.066406 70.419998 140.070099 78.739998 145.064499 534.349976 146.059799 257.339996 148.052505 158.929993 149.059402 717.549988 150.054504 425.940002 150.067307 546.330017 151.062302 466.109985 151.075195 555.5 152.070297 1125.050049 153.054398 238.440002 154.662903 1516.920044 154.676605 1295.890015 155.033798 100.879997 159.043793 371.880005 159.067596 353.649994 160.075394 1486.97998 161.046494 143.330002 161.059494 426.390015 162.054398 231.419998 163.038696 120.860001 163.061798 71.5 164.046799 108.25 165.054703 141.639999 165.076797 1494.98999 166.085297 227.529999 167.070007 2515.560059 167.085602 248.520004 173.059296 493.339996 175.076202 68.870003 176.070297 1038.189941 177.054306 295.730011 177.075699 72.0 178.077606 240.119995 179.059296 652.619995 179.085297 2046.27002 180.078003 778.849976 181.064499 736.77002 181.082703 136.419998 181.101303 158.960007 182.073807 75.389999 183.0802 591.429993 188.070404 803.309998 189.074493 892.640015 190.085403 253.240005 191.069794 561.820007 191.086395 230.919998 192.063904 338.850006 192.079697 230.619995 193.066101 272.950012 193.085602 1614.869995 193.1026 95.75 194.072495 387.519989 195.080093 757.140015 196.087906 847.969971 197.059692 92.860001 197.095703 532.309998 198.067596 127.269997 199.075104 561.659973 205.069305 636.419983 206.074799 933.150024 207.080307 8357.889648 208.087997 1373.030029 209.059494 841.47998 209.095901 1144.569946 210.0672 970.859985 210.091202 154.970001 211.075195 2076.219971 211.111603 1124.699951 212.046295 73.760002 212.082397 217.830002 213.053207 72.720001 213.090897 461.869995 217.064606 877.880005 217.085602 197.070007 218.073303 263.679993 219.080704 307.190002 220.051804 573.98999 220.074799 373.359985 220.096695 3359.98999 221.059296 449.589996 221.097504 898.22998 222.067398 310.339996 222.090195 84.160004 223.074905 1148.869995 223.098999 388.98999 224.082993 6210.25 224.106598 722.909973 225.090393 1800.709961 226.062103 308.809998 227.070007 1294.880005 227.106201 224.580002 228.077698 285.709991 233.059402 206.440002 233.082993 86.790001 234.067398 1579.780029 234.091904 438.0 235.075302 11083.150391 236.082199 2527.580078 237.054199 544.960022 237.089905 1404.810059 238.061905 309.029999 238.097504 727.869995 239.070602 731.450012 239.106506 6548.25 239.133804 95.68 240.077606 324.529999 240.106903 382.660004 241.050507 107.75 241.085602 1510.589966 242.092606 186.580002 243.101196 390.029999 244.073105 359.450012 248.044907 240.589996 248.072205 409.950012 248.107605 89.870003 249.055298 129.990005 249.090698 1526.48999 250.058502 68.919998 250.087708 360.75 251.083206 2524.040039 252.084305 6373.359863 253.086899 2565.290039 254.088699 508.230011 254.119003 100.239998 255.064606 543.080017 255.098206 422.679993 255.126602 210.660004 256.072601 1930.569946 256.100708 419.690002 257.080109 469.779999 259.096497 472.850006 262.07309 488.23999 263.070709 5355.950195 264.077087 1169.339966 265.0495 285.380005 265.08139 686.869995 265.111206 345.410004 266.096985 1411.27002 267.101715 12645.740234 268.106689 3404.149902 269.087311 3508.76001 270.097198 1035.800049 271.062286 203.800003 271.096405 28244.460938 272.098114 531.559998 273.075897 908.630005 273.107788 80.660004 276.102692 87.190002 277.085388 426.179993 278.082794 546.710022 279.083801 1582.430054 280.086395 3566.129883 281.08551 2534.290039 282.077789 942.210022 282.112701 474.279999 283.117706 4356.470215 284.066895 365.470001 284.116791 4078.580078 285.07489 153.039993 285.110413 1042.560059 286.107513 1125.209961 287.113403 984.150024 288.099213 703.530029 292.097107 226.339996 293.105194 662.299988 294.104706 1698.72998 295.096497 5583.600098 296.099487 3305.600098 297.083801 4440.850098 298.105713 543.630005 299.116913 2122.629883 300.086609 563.840027 300.124695 374.920013 301.101593 275.519989 302.138885 959.820007 306.081787 105.559998 307.119598 80.519997 308.128601 184.720001 309.105194 276.220001 310.10791 2371.399902 311.115295 3186.919922 312.111694 4840.100098 313.126495 261.320007 314.1026 1581.040039 315.110687 559.919983 316.131287 549.570007 321.100006 243.570007 322.107605 246.800003 324.123199 324.619995 324.326111 1007.580017 325.131104 1623.369995 325.32959 598.590027 326.138702 1998.52002 327.123199 2031.640015 328.11911 1050.380005 329.126099 1863.439941 336.123993 109.900002 338.102203 598.809998 340.156311 188.059998 344.149597 3217.459961 345.151489 75.830002 346.6716 68.290001 352.118286 193.089996 353.12619 769.539978 368.149689 446.279999 386.161194 697.340027 386.305786 114.809998 END IONS BEGIN IONS TITLE=CCMSLIB00013936946 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchiceine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C2C(CC[C@H](N=C(C)O)C3=CC(=O)C(O)=CC=C23)=C1 INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1 INCHIAUX=PRGILOMAMBLWNG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936946 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936946 SCANS=3165 43.017601 1786.449951 44.049198 461.820007 45.033199 1231.619995 52.9175 14942.900391 52.919201 15638.0 55.017601 403.809998 55.053902 2387.199951 56.049198 533.659973 57.069599 2054.580078 60.044102 1198.609985 69.069504 768.130005 70.028503 333.809998 71.085098 473.769989 81.069504 597.919983 84.043999 611.150024 85.028 615.950012 91.053902 493.829987 95.048897 340.029999 95.085098 640.580017 103.054001 282.220001 105.069603 550.679993 107.048897 433.0 115.0541 437.269989 117.069702 277.480011 119.048897 489.76001 121.064598 317.130005 123.0439 525.47998 124.051697 328.089996 125.059502 322.220001 130.065002 487.079987 131.048996 789.76001 131.072693 1298.619995 132.080597 530.75 133.064499 1262.089966 134.059799 343.829987 137.059494 3093.120117 138.066895 288.369995 145.064697 726.98999 146.059601 496.76001 147.043793 338.209991 148.051804 284.450012 149.059402 713.570007 150.054703 2048.47998 150.067398 510.410004 151.062393 561.299988 151.075195 539.349976 152.070496 832.01001 153.069702 977.559998 154.662399 1567.530029 154.676697 1238.76001 159.044006 371.660004 159.067703 1078.369995 160.075607 1766.699951 161.059601 863.440002 162.054703 2067.709961 163.038696 349.809998 165.054398 571.289978 165.071594 2312.600098 166.077194 527.719971 167.070099 2548.879883 167.085403 812.140015 168.056702 302.920013 169.064499 319.399994 173.059799 379.339996 176.070206 860.140015 177.054199 399.279999 177.070297 772.049988 178.049393 319.329987 178.077606 2646.530029 179.057098 310.660004 179.085403 4830.120117 180.078598 503.320007 181.064697 4042.780029 182.072205 1039.75 183.0802 1249.780029 184.051697 427.730011 185.059494 286.970001 188.070404 499.420013 189.071198 1703.819946 190.0495 325.070007 190.078003 386.309998 191.070099 285.609985 191.086105 500.200012 192.058395 1144.97998 192.080002 442.410004 193.064804 1116.26001 193.085907 1345.930054 194.072601 1725.699951 195.080307 3023.449951 196.052307 486.059998 196.088104 3213.97998 197.059601 775.169983 197.095505 850.809998 198.067505 980.299988 199.075195 1086.050049 205.065704 1776.630005 206.072998 3628.060059 207.080399 9481.549805 208.087708 1962.849976 209.059601 3491.699951 209.093597 1573.02002 210.067398 4714.310059 210.089905 281.76001 211.075195 2877.300049 211.112 364.399994 212.046494 436.809998 212.081604 541.950012 213.054504 1527.550049 213.090897 1077.839966 217.065094 737.309998 218.073105 421.660004 219.080795 323.619995 220.051804 2452.48999 220.0755 916.200012 220.096298 539.52002 221.059494 2256.73999 221.093903 588.719971 222.067001 1013.830017 222.091797 843.859985 223.075195 3863.939941 223.099594 1968.089966 224.083099 9849.320312 224.106201 869.869995 225.054703 370.230011 225.090302 2399.73999 226.062195 1215.709961 226.087006 762.0 227.070099 2009.180054 228.077805 866.690002 233.059006 582.359985 233.083893 396.01001 234.067505 3038.139893 234.091507 664.97998 235.075806 7633.459961 236.081406 1978.430054 237.054504 3275.370117 237.087402 1823.709961 238.061707 1255.150024 238.096497 1260.800049 239.070007 1140.219971 239.106506 2986.449951 240.076508 623.580017 240.102997 1007.650024 241.049301 2967.459961 241.085602 2646.469971 242.091293 299.119995 243.064407 340.420013 244.072403 350.579987 248.046295 634.150024 248.074005 299.51001 249.054092 610.47998 249.090103 627.650024 250.083298 1715.630005 251.079102 5563.370117 252.082596 6271.759766 253.086105 4051.02002 254.055695 481.820007 254.082794 1888.0 254.117996 732.549988 255.064896 1443.800049 255.093399 433.119995 255.126205 589.869995 256.075012 4123.0 257.079315 596.070007 262.075287 511.850006 263.071198 1982.560059 264.071594 646.909973 264.102905 476.76001 265.049011 819.52002 265.080902 702.099976 265.111511 357.399994 266.088898 859.940002 267.10141 3124.070068 268.095703 2739.080078 269.083008 5060.52002 270.08429 494.76001 270.115997 344.320007 271.096313 3621.810059 272.093292 1198.550049 273.075989 1335.300049 278.081909 1073.900024 279.077911 1786.219971 280.087891 2107.840088 281.080994 2506.310059 282.074585 1734.52002 282.112915 762.679993 283.115906 2541.189941 284.111603 1028.140015 286.107788 1839.910034 287.115295 638.280029 292.097595 361.820007 294.108612 774.099976 295.092499 1017.799988 296.093903 1747.130005 297.076111 3314.449951 298.101715 393.549988 300.094788 948.48999 309.100098 303.160004 310.107788 2012.130005 311.097687 461.859985 312.103607 371.019989 314.1026 860.210022 328.118713 471.01001 END IONS BEGIN IONS TITLE=CCMSLIB00013936947 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchiceine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C2C(CC[C@H](N=C(C)O)C3=CC(=O)C(O)=CC=C23)=C1 INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1 INCHIAUX=PRGILOMAMBLWNG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936947 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936947 SCANS=3166 41.038399 272.269989 43.017502 2174.169922 44.049198 401.440002 45.033199 1040.160034 52.9175 14392.900391 52.919201 16162.959961 55.017502 719.25 55.053902 3195.26001 56.049099 442.700012 57.069599 1370.910034 60.043999 785.840027 67.053902 526.950012 69.069603 345.440002 78.045998 285.140015 79.053703 569.359985 81.069504 363.630005 84.043999 457.51001 85.028 347.690002 91.053802 1639.810059 94.040703 242.979996 95.048698 685.630005 95.085197 272.25 103.053902 628.02002 105.069504 1158.109985 106.064697 622.419983 107.048798 498.279999 110.035896 277.170013 111.0438 264.049988 115.053902 1134.930054 117.069603 252.110001 118.064796 341.850006 119.048798 1029.780029 121.064301 380.290009 122.035797 526.909973 123.043701 1087.459961 124.051498 433.140015 125.059303 284.910004 128.061798 387.630005 129.069504 438.869995 130.064697 1403.829956 131.048798 957.820007 131.072601 1359.920044 132.056503 312.869995 132.080505 549.940002 133.0522 455.709991 133.064407 1740.949951 134.059601 1199.150024 135.031494 355.600006 135.043304 451.670013 137.047607 305.380005 137.059296 2727.959961 139.054199 323.089996 141.069702 746.409973 144.056503 251.699997 145.051895 426.390015 145.064499 701.320007 146.059692 614.469971 147.043793 689.299988 149.059402 450.540009 150.054596 3229.820068 150.0672 259.929993 151.060501 256.589996 151.074905 290.220001 152.061798 1889.839966 153.069595 4357.709961 154.076904 524.630005 154.662506 1689.040039 154.676804 1586.0 155.048706 273.359985 155.085205 618.859985 156.056702 322.070007 157.064407 677.419983 159.044006 321.130005 159.067993 659.390015 160.051895 330.470001 160.0755 1146.459961 161.046707 240.080002 161.059692 666.549988 162.054703 2898.139893 163.038605 440.070007 164.061798 1183.589966 165.054794 500.470001 165.069702 6250.72998 166.077194 1883.699951 167.049103 693.919983 167.070297 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3396.330078 236.046097 661.960022 236.072296 1605.959961 236.108398 252.830002 237.054596 4954.600098 237.081894 1063.099976 238.061493 1745.0 238.087997 940.52002 239.068695 924.650024 239.100098 514.409973 240.074097 506.51001 240.102493 1118.920044 241.049301 2480.72998 241.085602 2286.120117 242.082596 423.880005 243.072693 637.799988 248.059006 554.409973 249.064804 832.549988 250.082199 2140.469971 251.075104 4464.200195 252.083206 2367.860107 253.049194 341.369995 253.084793 2469.070068 254.072098 3229.610107 254.117599 635.309998 255.068802 1625.660034 256.075989 821.340027 257.071594 383.329987 263.069305 412.73999 264.067902 513.26001 264.102692 377.350006 265.0625 987.219971 266.072205 957.609985 267.093506 509.26001 268.092896 1958.030029 269.081512 2576.530029 270.079193 382.980011 271.090302 241.809998 272.092194 716.700012 273.075897 354.100006 278.081909 822.390015 279.0755 834.280029 280.087494 766.299988 281.078094 775.0 282.065704 1018.75 282.112915 331.179993 283.101196 341.829987 286.105988 600.080017 294.082214 455.910004 295.085602 658.109985 296.093201 461.390015 297.076294 741.72998 310.108002 454.290009 END IONS BEGIN IONS TITLE=CCMSLIB00013936948 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchiceine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C2C(CC[C@H](N=C(C)O)C3=CC(=O)C(O)=CC=C23)=C1 INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1 INCHIAUX=PRGILOMAMBLWNG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936948 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936948 SCANS=3167 41.0383 329.380005 43.017502 2635.040039 44.049198 269.420013 45.033199 1036.209961 52.9175 14834.429688 52.919201 15920.69043 55.017502 718.619995 55.053902 2985.199951 56.049198 352.73999 57.069599 577.26001 60.044102 568.679993 65.0383 452.660004 67.053902 454.790009 78.045998 844.0 79.053802 1107.040039 84.044098 286.660004 91.053902 3317.669922 94.041 611.02002 95.048798 1256.579956 102.046402 274.779999 103.053902 1244.079956 104.049301 368.820007 104.061798 287.130005 105.069504 1107.099976 106.041199 275.339996 106.064796 1431.72998 107.048798 582.73999 110.036003 407.440002 115.053902 2397.080078 117.056999 690.76001 117.069504 325.820007 118.0411 501.649994 118.064697 411.809998 119.048897 1187.560059 122.036003 929.47998 123.0438 1218.660034 124.051498 284.730011 128.061798 1825.719971 129.069595 1296.160034 130.040802 277.140015 130.064804 1929.140015 131.048904 1170.030029 131.072601 733.099976 132.056702 331.579987 132.080505 344.640015 133.0522 475.25 133.064606 1310.599976 134.059799 1355.449951 135.031204 1210.97998 135.043396 481.910004 137.059494 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374.850006 174.054596 312.920013 176.062195 2165.25 177.044601 390.980011 177.069794 4312.319824 178.051605 313.299988 178.077606 9905.5 179.085098 3662.870117 180.057007 2130.860107 180.080902 2564.26001 181.064697 19872.109375 181.085693 539.200012 182.072098 5219.810059 182.094498 277.410004 183.044006 1239.949951 183.0755 1862.910034 184.051697 2034.319946 184.074997 654.530029 185.059601 2654.919922 185.096207 608.52002 189.069901 3259.72998 190.077698 506.549988 191.050201 395.350006 191.075394 847.340027 192.057007 4264.799805 192.080093 894.820007 193.064697 3500.909912 193.086807 487.380005 194.072495 3368.51001 194.096207 1638.72998 195.044693 610.51001 195.080399 6548.430176 195.101501 240.669998 196.051804 1000.219971 196.087601 2523.780029 197.059692 3250.580078 197.083099 848.75 198.067398 3334.659912 198.090897 1003.080017 199.039597 303.76001 199.075104 1061.550049 200.0466 397.380005 201.054596 433.25 204.058899 249.479996 204.080902 924.140015 205.064896 4290.029785 205.087006 403.640015 206.072495 2516.26001 206.095398 408.170013 207.080399 2411.090088 208.052002 1622.219971 208.076096 2057.949951 209.059799 8201.80957 209.082397 934.559998 210.067398 5403.470215 210.090897 964.869995 211.039001 465.399994 211.071503 1735.969971 211.098495 278.040009 212.046707 1062.959961 212.070801 877.97998 212.106903 379.410004 213.054596 5039.899902 213.090607 883.809998 214.060303 297.700012 220.051895 2045.680054 220.076004 1345.410034 221.059692 3299.570068 221.083206 631.840027 222.067001 1096.52002 222.091705 1657.790039 223.075394 3906.860107 223.098907 734.640015 224.082703 2131.73999 225.054596 1085.030029 225.085403 1002.650024 226.062393 2463.76001 226.0867 1608.72998 227.070007 1210.5 228.066498 612.789978 229.059601 567.630005 233.068207 687.099976 234.077805 1312.48999 235.076706 1184.349976 236.061996 2953.669922 237.059204 4098.879883 238.071701 2368.0 239.033401 365.829987 239.067093 506.630005 239.094604 401.880005 240.040497 274.019989 240.067703 400.329987 240.102402 376.559998 241.049301 452.470001 241.086105 778.0 242.082199 436.649994 249.067703 580.27002 250.081207 1454.959961 251.073898 1903.390015 252.070999 524.650024 253.049301 772.599976 253.081207 875.73999 254.068802 1968.0 255.065704 640.929993 265.065308 342.359985 266.077789 651.849976 267.07901 318.850006 268.0896 574.52002 269.081299 475.480011 270.077698 240.649994 278.082306 347.980011 280.068207 375.25 294.076813 307.549988 END IONS BEGIN IONS TITLE=CCMSLIB00013936949 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Colchiceine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C2C(CC[C@H](N=C(C)O)C3=CC(=O)C(O)=CC=C23)=C1 INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1 INCHIAUX=PRGILOMAMBLWNG-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936949 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936949 SCANS=3168 55.053902 1183.589966 57.069599 452.309998 60.043999 660.090027 78.045898 512.75 79.053802 588.669983 91.053802 2041.969971 94.040901 546.309998 95.048698 1136.98999 103.053802 989.039978 105.069603 518.929993 106.064598 625.859985 115.053802 3012.310059 117.0569 475.869995 119.048798 606.820007 122.036003 451.089996 123.043602 713.090027 127.053902 580.47998 128.061707 2825.52002 129.069504 1001.940002 130.064804 1175.089966 131.048798 946.799988 131.072601 588.23999 133.064407 904.719971 134.059601 505.48999 135.031097 738.669983 137.059296 2039.900024 139.053894 3580.810059 140.061493 765.070007 141.069504 3176.27002 145.064499 1410.069946 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183.080597 854.590027 184.051498 1324.310059 185.059402 1375.800049 189.070099 2375.850098 191.071899 941.150024 192.057205 2394.209961 192.080093 859.23999 193.064606 2006.47998 193.086594 1078.599976 194.072601 2058.879883 194.095993 806.469971 195.0802 3322.23999 196.051697 580.280029 196.088196 1862.839966 197.059601 2292.939941 198.067307 1709.569946 199.075195 786.559998 204.080704 708.869995 205.065094 2817.02002 206.072906 2420.97998 207.080399 5892.870117 208.051697 1111.579956 208.074402 785.460022 208.090195 616.97998 209.059601 4869.419922 209.0811 478.399994 209.096603 543.669983 210.0672 4101.259766 210.091095 678.219971 211.074997 2075.73999 212.046707 563.97998 213.054504 2545.610107 213.090897 848.849976 217.065002 501.869995 220.051804 2004.079956 220.075607 1210.579956 220.096893 1260.48999 221.059601 2600.429932 222.067001 925.97998 222.091599 1114.920044 223.075195 3386.48999 223.099197 1166.98999 224.083099 6154.890137 224.106705 461.440002 225.054596 897.97998 225.090195 1701.02002 226.062103 1547.189941 226.0867 1014.77002 227.070007 1723.339966 233.059799 560.609985 234.067505 2022.170044 234.091599 754.380005 235.075394 7118.549805 236.046005 498.070007 236.076904 1561.25 237.054504 3513.310059 237.085602 1621.97998 238.061203 1165.209961 238.091003 976.849976 239.069397 996.960022 239.106705 3375.76001 240.073196 450.380005 240.103195 759.109985 241.0495 1216.949951 241.085602 2023.439941 248.072601 541.969971 249.054001 534.27002 249.088898 750.809998 250.086899 1653.699951 251.070099 3112.879883 251.0952 1286.369995 252.077499 3878.629883 252.103302 1231.290039 253.049301 581.340027 253.085098 3026.189941 254.056107 805.539978 254.082794 1680.810059 254.117996 483.070007 255.065002 1347.089966 256.072296 1882.920044 263.070587 3547.629883 264.072693 850.0 265.048706 707.609985 265.079803 861.580017 266.088104 1057.380005 267.101807 7784.830078 268.101501 2517.050049 269.080688 3835.26001 269.106903 625.320007 270.082886 645.289978 271.096313 18879.189453 272.094208 976.409973 273.076202 1030.079956 278.082092 1212.219971 279.063995 731.469971 279.090393 1373.530029 280.070801 1316.709961 280.098114 1921.079956 281.079895 2367.949951 282.077789 1420.25 282.113403 708.940002 283.093689 694.049988 283.12149 2934.639893 284.101715 1301.23999 284.129089 1546.349976 285.110413 747.719971 286.108887 1407.800049 287.116089 865.030029 292.097198 476.700012 293.105591 597.0 294.083008 640.440002 294.1138 1132.819946 295.095886 4412.560059 296.097992 3094.379883 297.076111 3622.659912 297.104889 968.909973 298.108398 554.76001 299.089905 548.280029 299.128296 1172.329956 300.087799 758.97998 302.139496 677.030029 310.108185 2910.209961 311.115906 2716.669922 312.097107 2083.370117 312.126007 2240.389893 314.102814 1708.109985 315.111694 513.159973 324.123596 471.410004 324.326111 793.669983 325.131714 1620.459961 325.329193 555.320007 326.139587 2072.449951 327.12381 2176.330078 328.11969 1279.699951 329.126709 1907.959961 338.103394 763.47998 344.150391 3758.169922 353.126892 991.940002 368.150391 630.559998 386.161591 1140.040039 386.285187 524.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013936950 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Demethylcolchicine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 INCHIAUX=JRRUSQGIRBEMRN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936950 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936950 SCANS=3169 52.917599 14953.120117 52.919201 15918.549805 54.940498 57.360001 60.044102 87.260002 89.059303 576.650024 101.059196 156.690002 111.043602 475.51001 115.038498 225.059998 129.054306 665.299988 130.049606 175.720001 133.085495 218.399994 141.297394 99.099998 143.069794 276.220001 145.049301 122.82 147.065094 131.949997 148.059998 244.660004 154.662506 1624.180054 154.676498 1463.52002 155.0336 967.539978 161.080505 279.01001 172.096207 81.629997 173.044098 1239.890015 177.111801 685.080017 235.075104 201.339996 235.154602 184.429993 241.475296 67.199997 253.009201 59.369999 263.069702 214.300003 267.101196 892.22998 273.028687 113.489998 274.031799 168.910004 295.095795 822.02002 296.096802 64.68 299.096008 2579.389893 312.122314 848.73999 324.326294 855.859985 325.329315 458.970001 326.139587 154.589996 327.122589 3198.199951 339.345093 380.640015 340.347809 302.459991 344.148987 2399.73999 354.133087 565.469971 368.149109 1364.540039 368.37619 193.220001 369.248901 105.879997 371.135895 143.929993 385.305115 291.880005 385.37619 627.530029 386.159607 176932.25 386.261292 8978.429688 386.361694 1756.27002 387.163208 10117.929688 392.444885 61.060001 END IONS BEGIN IONS TITLE=CCMSLIB00013936951 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Demethylcolchicine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 INCHIAUX=JRRUSQGIRBEMRN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936951 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936951 SCANS=3170 44.049301 137.690002 45.033199 389.279999 52.9174 1545.780029 52.918701 2151.679932 52.920101 837.830017 57.069599 372.290009 60.044102 1306.900024 69.069504 126.690002 71.085297 161.190002 81.069504 112.870003 83.085098 141.130005 84.044098 709.039978 86.059799 331.049988 89.059303 1294.369995 95.085098 258.019989 96.044296 142.770004 97.0644 103.709999 97.1008 186.039993 100.039001 823.799988 101.059402 399.0 102.054398 225.899994 111.043701 1056.410034 114.054802 105.010002 115.038597 115.379997 115.074898 218.020004 129.054794 224.389999 130.049606 150.330002 133.085602 189.960007 137.059402 1048.959961 145.064804 113.370003 148.059402 151.110001 151.075607 195.520004 152.070404 285.940002 153.054092 153.5 154.662598 1712.76001 154.676804 1396.459961 155.033493 946.710022 160.075394 508.839996 165.078003 155.039993 167.069901 873.909973 173.059799 216.029999 176.070496 282.119995 179.057205 120.220001 179.085495 136.220001 188.070496 244.740005 190.086105 121.690002 191.069901 356.720001 193.0858 359.940002 202.086197 149.479996 205.087006 181.809998 207.0802 2264.550049 208.091995 181.110001 209.0961 144.910004 211.075302 493.450012 211.111496 419.200012 217.063995 316.450012 217.086502 135.320007 220.096497 3324.52002 221.098694 243.169998 223.075394 168.880005 224.082901 1075.579956 224.106003 104.629997 225.090302 484.970001 227.070007 205.850006 227.105499 225.149994 234.068207 103.519997 235.074997 5649.569824 236.081299 706.109985 237.090393 439.0 239.073502 158.830002 239.106293 3767.550049 240.109497 116.050003 241.085495 196.800003 243.101196 197.029999 249.090698 756.590027 252.089401 1318.040039 253.085693 774.840027 255.100906 386.48999 259.09491 369.76001 262.103699 160.710007 263.070099 5062.859863 263.098297 98.970001 264.075989 556.940002 265.083191 159.979996 266.099915 176.639999 267.10141 13788.820312 268.1073 1579.819946 269.0802 640.789978 269.111694 121.769997 270.099701 206.210007 271.096313 9519.540039 272.102692 461.359985 277.085114 437.079987 279.090302 254.070007 280.092194 1879.189941 281.093811 388.98999 283.10791 630.01001 284.066101 332.959991 284.121887 2906.76001 285.111603 909.530029 286.115906 319.549988 287.098602 248.210007 288.099213 308.140015 293.104401 203.509995 294.112701 889.309998 295.096313 8840.75 296.102905 3746.459961 297.097198 1141.540039 299.096802 24224.240234 300.12851 124.139999 301.104614 123.580002 302.138702 1273.589966 308.128296 181.009995 309.110413 356.920013 310.108185 467.730011 311.114899 2078.98999 312.121307 7398.390137 313.12619 384.320007 314.104889 160.339996 315.115906 246.990005 316.130615 896.599976 324.326111 1641.410034 325.131012 741.5 325.329498 1032.900024 326.138306 3644.959961 327.122498 9186.240234 328.122803 718.349976 329.125488 1618.469971 336.122711 479.399994 338.101898 281.279999 340.154297 517.01001 343.139496 284.730011 344.148895 17042.519531 345.1521 967.830017 353.125488 1259.369995 354.132904 1315.599976 368.149109 5323.359863 368.389099 110.029999 369.149597 306.51001 371.135498 258.109985 385.311707 137.089996 386.159607 33865.839844 386.244507 253.710007 386.302094 1249.819946 387.162994 2340.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013936952 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Demethylcolchicine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 INCHIAUX=JRRUSQGIRBEMRN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936952 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936952 SCANS=3171 43.017601 1030.469971 44.049198 406.029999 45.033199 837.789978 52.917599 16382.150391 52.9193 13802.780273 55.053902 868.52002 56.049198 391.970001 57.069599 1319.359985 58.0648 80.660004 59.048801 73.019997 60.043999 1524.180054 68.049103 107.870003 69.069504 660.400024 70.028503 224.710007 71.085197 401.73999 72.044197 92.040001 81.069504 331.920013 83.048698 152.789993 83.085197 494.470001 84.043999 733.539978 85.028099 383.850006 85.1008 188.0 86.0597 378.829987 87.043701 205.929993 89.059196 567.539978 91.0541 133.600006 95.048798 210.220001 95.085197 723.0 97.0644 90.400002 97.1007 126.540001 100.039001 430.98999 101.059303 340.429993 102.054703 135.25 107.048897 121.849998 109.0644 84.099998 109.100899 127.230003 110.058403 76.07 111.043701 638.909973 115.074997 184.600006 117.069603 90.010002 119.048698 91.989998 121.064598 155.089996 123.043701 241.380005 125.059402 202.5 130.049393 102.43 130.064896 83.760002 131.048904 310.26001 131.0728 200.910004 132.080399 108.489998 133.064407 290.299988 137.059296 2554.189941 138.054794 257.040009 138.066406 70.419998 140.070099 78.739998 145.064499 534.349976 146.059799 257.339996 148.052505 158.929993 149.059402 717.549988 150.054504 425.940002 150.067307 546.330017 151.062302 466.109985 151.075195 555.5 152.070297 1125.050049 153.054398 238.440002 154.662903 1516.920044 154.676605 1295.890015 155.033798 100.879997 159.043793 371.880005 159.067596 353.649994 160.075394 1486.97998 161.046494 143.330002 161.059494 426.390015 162.054398 231.419998 163.038696 120.860001 163.061798 71.5 164.046799 108.25 165.054703 141.639999 165.076797 1494.98999 166.085297 227.529999 167.070007 2515.560059 167.085602 248.520004 173.059296 493.339996 175.076202 68.870003 176.070297 1038.189941 177.054306 295.730011 177.075699 72.0 178.077606 240.119995 179.059296 652.619995 179.085297 2046.27002 180.078003 778.849976 181.064499 736.77002 181.082703 136.419998 181.101303 158.960007 182.073807 75.389999 183.0802 591.429993 188.070404 803.309998 189.074493 892.640015 190.085403 253.240005 191.069794 561.820007 191.086395 230.919998 192.063904 338.850006 192.079697 230.619995 193.066101 272.950012 193.085602 1614.869995 193.1026 95.75 194.072495 387.519989 195.080093 757.140015 196.087906 847.969971 197.059692 92.860001 197.095703 532.309998 198.067596 127.269997 199.075104 561.659973 205.069305 636.419983 206.074799 933.150024 207.080307 8357.889648 208.087997 1373.030029 209.059494 841.47998 209.095901 1144.569946 210.0672 970.859985 210.091202 154.970001 211.075195 2076.219971 211.111603 1124.699951 212.046295 73.760002 212.082397 217.830002 213.053207 72.720001 213.090897 461.869995 217.064606 877.880005 217.085602 197.070007 218.073303 263.679993 219.080704 307.190002 220.051804 573.98999 220.074799 373.359985 220.096695 3359.98999 221.059296 449.589996 221.097504 898.22998 222.067398 310.339996 222.090195 84.160004 223.074905 1148.869995 223.098999 388.98999 224.082993 6210.25 224.106598 722.909973 225.090393 1800.709961 226.062103 308.809998 227.070007 1294.880005 227.106201 224.580002 228.077698 285.709991 233.059402 206.440002 233.082993 86.790001 234.067398 1579.780029 234.091904 438.0 235.075302 11083.150391 236.082199 2527.580078 237.054199 544.960022 237.089905 1404.810059 238.061905 309.029999 238.097504 727.869995 239.070602 731.450012 239.106506 6548.25 239.133804 95.68 240.077606 324.529999 240.106903 382.660004 241.050507 107.75 241.085602 1510.589966 242.092606 186.580002 243.101196 390.029999 244.073105 359.450012 248.044907 240.589996 248.072205 409.950012 248.107605 89.870003 249.055298 129.990005 249.090698 1526.48999 250.058502 68.919998 250.087708 360.75 251.083206 2524.040039 252.084305 6373.359863 253.086899 2565.290039 254.088699 508.230011 254.119003 100.239998 255.064606 543.080017 255.098206 422.679993 255.126602 210.660004 256.072601 1930.569946 256.100708 419.690002 257.080109 469.779999 259.096497 472.850006 262.07309 488.23999 263.070709 5355.950195 264.077087 1169.339966 265.0495 285.380005 265.08139 686.869995 265.111206 345.410004 266.096985 1411.27002 267.101715 12645.740234 268.106689 3404.149902 269.087311 3508.76001 270.097198 1035.800049 271.062286 203.800003 271.096405 28244.460938 272.098114 531.559998 273.075897 908.630005 273.107788 80.660004 276.102692 87.190002 277.085388 426.179993 278.082794 546.710022 279.083801 1582.430054 280.086395 3566.129883 281.08551 2534.290039 282.077789 942.210022 282.112701 474.279999 283.117706 4356.470215 284.066895 365.470001 284.116791 4078.580078 285.07489 153.039993 285.110413 1042.560059 286.107513 1125.209961 287.113403 984.150024 288.099213 703.530029 292.097107 226.339996 293.105194 662.299988 294.104706 1698.72998 295.096497 5583.600098 296.099487 3305.600098 297.083801 4440.850098 298.105713 543.630005 299.116913 2122.629883 300.086609 563.840027 300.124695 374.920013 301.101593 275.519989 302.138885 959.820007 306.081787 105.559998 307.119598 80.519997 308.128601 184.720001 309.105194 276.220001 310.10791 2371.399902 311.115295 3186.919922 312.111694 4840.100098 313.126495 261.320007 314.1026 1581.040039 315.110687 559.919983 316.131287 549.570007 321.100006 243.570007 322.107605 246.800003 324.123199 324.619995 324.326111 1007.580017 325.131104 1623.369995 325.32959 598.590027 326.138702 1998.52002 327.123199 2031.640015 328.11911 1050.380005 329.126099 1863.439941 336.123993 109.900002 338.102203 598.809998 340.156311 188.059998 344.149597 3217.459961 345.151489 75.830002 346.6716 68.290001 352.118286 193.089996 353.12619 769.539978 368.149689 446.279999 386.161194 697.340027 386.305786 114.809998 END IONS BEGIN IONS TITLE=CCMSLIB00013936953 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Demethylcolchicine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 INCHIAUX=JRRUSQGIRBEMRN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936953 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936953 SCANS=3172 43.017601 1786.449951 44.049198 461.820007 45.033199 1231.619995 52.9175 14942.900391 52.919201 15638.0 55.017601 403.809998 55.053902 2387.199951 56.049198 533.659973 57.069599 2054.580078 60.044102 1198.609985 69.069504 768.130005 70.028503 333.809998 71.085098 473.769989 81.069504 597.919983 84.043999 611.150024 85.028 615.950012 91.053902 493.829987 95.048897 340.029999 95.085098 640.580017 103.054001 282.220001 105.069603 550.679993 107.048897 433.0 115.0541 437.269989 117.069702 277.480011 119.048897 489.76001 121.064598 317.130005 123.0439 525.47998 124.051697 328.089996 125.059502 322.220001 130.065002 487.079987 131.048996 789.76001 131.072693 1298.619995 132.080597 530.75 133.064499 1262.089966 134.059799 343.829987 137.059494 3093.120117 138.066895 288.369995 145.064697 726.98999 146.059601 496.76001 147.043793 338.209991 148.051804 284.450012 149.059402 713.570007 150.054703 2048.47998 150.067398 510.410004 151.062393 561.299988 151.075195 539.349976 152.070496 832.01001 153.069702 977.559998 154.662399 1567.530029 154.676697 1238.76001 159.044006 371.660004 159.067703 1078.369995 160.075607 1766.699951 161.059601 863.440002 162.054703 2067.709961 163.038696 349.809998 165.054398 571.289978 165.071594 2312.600098 166.077194 527.719971 167.070099 2548.879883 167.085403 812.140015 168.056702 302.920013 169.064499 319.399994 173.059799 379.339996 176.070206 860.140015 177.054199 399.279999 177.070297 772.049988 178.049393 319.329987 178.077606 2646.530029 179.057098 310.660004 179.085403 4830.120117 180.078598 503.320007 181.064697 4042.780029 182.072205 1039.75 183.0802 1249.780029 184.051697 427.730011 185.059494 286.970001 188.070404 499.420013 189.071198 1703.819946 190.0495 325.070007 190.078003 386.309998 191.070099 285.609985 191.086105 500.200012 192.058395 1144.97998 192.080002 442.410004 193.064804 1116.26001 193.085907 1345.930054 194.072601 1725.699951 195.080307 3023.449951 196.052307 486.059998 196.088104 3213.97998 197.059601 775.169983 197.095505 850.809998 198.067505 980.299988 199.075195 1086.050049 205.065704 1776.630005 206.072998 3628.060059 207.080399 9481.549805 208.087708 1962.849976 209.059601 3491.699951 209.093597 1573.02002 210.067398 4714.310059 210.089905 281.76001 211.075195 2877.300049 211.112 364.399994 212.046494 436.809998 212.081604 541.950012 213.054504 1527.550049 213.090897 1077.839966 217.065094 737.309998 218.073105 421.660004 219.080795 323.619995 220.051804 2452.48999 220.0755 916.200012 220.096298 539.52002 221.059494 2256.73999 221.093903 588.719971 222.067001 1013.830017 222.091797 843.859985 223.075195 3863.939941 223.099594 1968.089966 224.083099 9849.320312 224.106201 869.869995 225.054703 370.230011 225.090302 2399.73999 226.062195 1215.709961 226.087006 762.0 227.070099 2009.180054 228.077805 866.690002 233.059006 582.359985 233.083893 396.01001 234.067505 3038.139893 234.091507 664.97998 235.075806 7633.459961 236.081406 1978.430054 237.054504 3275.370117 237.087402 1823.709961 238.061707 1255.150024 238.096497 1260.800049 239.070007 1140.219971 239.106506 2986.449951 240.076508 623.580017 240.102997 1007.650024 241.049301 2967.459961 241.085602 2646.469971 242.091293 299.119995 243.064407 340.420013 244.072403 350.579987 248.046295 634.150024 248.074005 299.51001 249.054092 610.47998 249.090103 627.650024 250.083298 1715.630005 251.079102 5563.370117 252.082596 6271.759766 253.086105 4051.02002 254.055695 481.820007 254.082794 1888.0 254.117996 732.549988 255.064896 1443.800049 255.093399 433.119995 255.126205 589.869995 256.075012 4123.0 257.079315 596.070007 262.075287 511.850006 263.071198 1982.560059 264.071594 646.909973 264.102905 476.76001 265.049011 819.52002 265.080902 702.099976 265.111511 357.399994 266.088898 859.940002 267.10141 3124.070068 268.095703 2739.080078 269.083008 5060.52002 270.08429 494.76001 270.115997 344.320007 271.096313 3621.810059 272.093292 1198.550049 273.075989 1335.300049 278.081909 1073.900024 279.077911 1786.219971 280.087891 2107.840088 281.080994 2506.310059 282.074585 1734.52002 282.112915 762.679993 283.115906 2541.189941 284.111603 1028.140015 286.107788 1839.910034 287.115295 638.280029 292.097595 361.820007 294.108612 774.099976 295.092499 1017.799988 296.093903 1747.130005 297.076111 3314.449951 298.101715 393.549988 300.094788 948.48999 309.100098 303.160004 310.107788 2012.130005 311.097687 461.859985 312.103607 371.019989 314.1026 860.210022 328.118713 471.01001 END IONS BEGIN IONS TITLE=CCMSLIB00013936954 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Demethylcolchicine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 INCHIAUX=JRRUSQGIRBEMRN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936954 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936954 SCANS=3173 41.038399 272.269989 43.017502 2174.169922 44.049198 401.440002 45.033199 1040.160034 52.9175 14392.900391 52.919201 16162.959961 55.017502 719.25 55.053902 3195.26001 56.049099 442.700012 57.069599 1370.910034 60.043999 785.840027 67.053902 526.950012 69.069603 345.440002 78.045998 285.140015 79.053703 569.359985 81.069504 363.630005 84.043999 457.51001 85.028 347.690002 91.053802 1639.810059 94.040703 242.979996 95.048698 685.630005 95.085197 272.25 103.053902 628.02002 105.069504 1158.109985 106.064697 622.419983 107.048798 498.279999 110.035896 277.170013 111.0438 264.049988 115.053902 1134.930054 117.069603 252.110001 118.064796 341.850006 119.048798 1029.780029 121.064301 380.290009 122.035797 526.909973 123.043701 1087.459961 124.051498 433.140015 125.059303 284.910004 128.061798 387.630005 129.069504 438.869995 130.064697 1403.829956 131.048798 957.820007 131.072601 1359.920044 132.056503 312.869995 132.080505 549.940002 133.0522 455.709991 133.064407 1740.949951 134.059601 1199.150024 135.031494 355.600006 135.043304 451.670013 137.047607 305.380005 137.059296 2727.959961 139.054199 323.089996 141.069702 746.409973 144.056503 251.699997 145.051895 426.390015 145.064499 701.320007 146.059692 614.469971 147.043793 689.299988 149.059402 450.540009 150.054596 3229.820068 150.0672 259.929993 151.060501 256.589996 151.074905 290.220001 152.061798 1889.839966 153.069595 4357.709961 154.076904 524.630005 154.662506 1689.040039 154.676804 1586.0 155.048706 273.359985 155.085205 618.859985 156.056702 322.070007 157.064407 677.419983 159.044006 321.130005 159.067993 659.390015 160.051895 330.470001 160.0755 1146.459961 161.046707 240.080002 161.059692 666.549988 162.054703 2898.139893 163.038605 440.070007 164.061798 1183.589966 165.054794 500.470001 165.069702 6250.72998 166.077194 1883.699951 167.049103 693.919983 167.070297 1441.72998 167.085403 2411.530029 168.056702 1431.660034 168.093094 378.25 169.064407 1466.790039 170.072296 628.73999 171.080399 517.030029 174.054398 407.380005 176.064697 621.330017 177.048401 555.73999 177.069794 2478.280029 178.049698 543.630005 178.077499 7345.430176 179.085205 5051.089844 180.056702 1101.670044 180.080399 968.570007 181.064606 11693.730469 181.084106 305.48999 182.072006 3116.199951 183.043793 445.339996 183.0802 1544.209961 184.051697 1219.920044 184.074997 269.769989 185.059494 1457.099976 185.0961 540.77002 189.069901 2649.120117 190.049194 353.899994 190.077606 650.880005 191.0793 668.849976 192.057007 3213.379883 192.079697 565.070007 193.064499 2779.610107 193.086197 592.289978 194.072495 3229.530029 194.095703 971.280029 195.044907 376.01001 195.0802 6139.560059 195.101898 291.589996 196.051895 964.97998 196.087997 4252.25 197.059494 2036.119995 197.093796 667.700012 198.067307 2342.110107 198.0905 634.119995 199.075104 1309.609985 201.054306 335.25 204.080795 460.290009 205.064896 3487.399902 205.087402 351.450012 206.072601 4390.830078 206.095001 325.269989 207.080307 5756.810059 208.051804 712.700012 208.081497 1570.819946 209.059601 7982.259766 209.086807 1341.709961 210.067307 7078.080078 210.090393 702.039978 211.039703 259.26001 211.074799 2397.290039 212.046494 859.880005 212.074799 686.22998 212.106705 366.390015 213.054398 6720.700195 213.090805 1418.76001 214.061401 287.51001 217.065201 335.73999 218.072998 326.649994 219.080399 253.919998 220.051804 3069.320068 220.076004 1267.060059 221.059601 3742.030029 221.082993 508.23999 222.066803 1505.869995 222.091507 1705.109985 223.075195 5795.160156 223.099197 1847.280029 224.082993 6380.390137 224.106506 432.76001 225.054398 680.320007 225.090195 2050.879883 226.062195 2402.040039 226.0867 1909.530029 227.071899 2632.48999 228.076797 415.070007 229.049103 410.980011 233.059692 701.669983 233.083801 382.660004 234.067398 1913.569946 234.091904 743.969971 235.076401 3396.330078 236.046097 661.960022 236.072296 1605.959961 236.108398 252.830002 237.054596 4954.600098 237.081894 1063.099976 238.061493 1745.0 238.087997 940.52002 239.068695 924.650024 239.100098 514.409973 240.074097 506.51001 240.102493 1118.920044 241.049301 2480.72998 241.085602 2286.120117 242.082596 423.880005 243.072693 637.799988 248.059006 554.409973 249.064804 832.549988 250.082199 2140.469971 251.075104 4464.200195 252.083206 2367.860107 253.049194 341.369995 253.084793 2469.070068 254.072098 3229.610107 254.117599 635.309998 255.068802 1625.660034 256.075989 821.340027 257.071594 383.329987 263.069305 412.73999 264.067902 513.26001 264.102692 377.350006 265.0625 987.219971 266.072205 957.609985 267.093506 509.26001 268.092896 1958.030029 269.081512 2576.530029 270.079193 382.980011 271.090302 241.809998 272.092194 716.700012 273.075897 354.100006 278.081909 822.390015 279.0755 834.280029 280.087494 766.299988 281.078094 775.0 282.065704 1018.75 282.112915 331.179993 283.101196 341.829987 286.105988 600.080017 294.082214 455.910004 295.085602 658.109985 296.093201 461.390015 297.076294 741.72998 310.108002 454.290009 END IONS BEGIN IONS TITLE=CCMSLIB00013936955 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Demethylcolchicine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 INCHIAUX=JRRUSQGIRBEMRN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936955 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936955 SCANS=3174 41.0383 329.380005 43.017502 2635.040039 44.049198 269.420013 45.033199 1036.209961 52.9175 14834.429688 52.919201 15920.69043 55.017502 718.619995 55.053902 2985.199951 56.049198 352.73999 57.069599 577.26001 60.044102 568.679993 65.0383 452.660004 67.053902 454.790009 78.045998 844.0 79.053802 1107.040039 84.044098 286.660004 91.053902 3317.669922 94.041 611.02002 95.048798 1256.579956 102.046402 274.779999 103.053902 1244.079956 104.049301 368.820007 104.061798 287.130005 105.069504 1107.099976 106.041199 275.339996 106.064796 1431.72998 107.048798 582.73999 110.036003 407.440002 115.053902 2397.080078 117.056999 690.76001 117.069504 325.820007 118.0411 501.649994 118.064697 411.809998 119.048897 1187.560059 122.036003 929.47998 123.0438 1218.660034 124.051498 284.730011 128.061798 1825.719971 129.069595 1296.160034 130.040802 277.140015 130.064804 1929.140015 131.048904 1170.030029 131.072601 733.099976 132.056702 331.579987 132.080505 344.640015 133.0522 475.25 133.064606 1310.599976 134.059799 1355.449951 135.031204 1210.97998 135.043396 481.910004 137.059494 2025.310059 139.054092 2063.790039 140.061707 745.349976 141.069702 2504.439941 142.077301 593.609985 143.085205 256.130005 144.056702 374.390015 145.052002 591.280029 145.064697 921.789978 146.059799 673.070007 147.0439 715.080017 149.059692 329.109985 150.054794 2722.050049 152.061905 8753.860352 153.069595 11374.75 154.076797 1135.390015 154.662704 1496.800049 154.676697 1419.040039 155.048904 1254.150024 155.071198 248.720001 155.085403 849.960022 156.056702 894.76001 156.080505 313.51001 157.064606 1383.719971 159.0439 300.149994 159.067703 269.75 160.075394 525.700012 161.059799 347.059998 162.031097 237.929993 162.054794 1480.01001 163.039001 362.26001 163.054398 845.460022 164.061905 3141.860107 165.069794 13482.610352 166.077194 2827.26001 167.049103 2196.659912 167.071304 826.330017 167.085495 3880.639893 168.056793 2996.22998 168.080093 579.109985 169.064697 3787.419922 170.071594 1870.160034 170.096405 358.619995 171.043396 262.089996 171.080307 916.23999 173.059998 374.850006 174.054596 312.920013 176.062195 2165.25 177.044601 390.980011 177.069794 4312.319824 178.051605 313.299988 178.077606 9905.5 179.085098 3662.870117 180.057007 2130.860107 180.080902 2564.26001 181.064697 19872.109375 181.085693 539.200012 182.072098 5219.810059 182.094498 277.410004 183.044006 1239.949951 183.0755 1862.910034 184.051697 2034.319946 184.074997 654.530029 185.059601 2654.919922 185.096207 608.52002 189.069901 3259.72998 190.077698 506.549988 191.050201 395.350006 191.075394 847.340027 192.057007 4264.799805 192.080093 894.820007 193.064697 3500.909912 193.086807 487.380005 194.072495 3368.51001 194.096207 1638.72998 195.044693 610.51001 195.080399 6548.430176 195.101501 240.669998 196.051804 1000.219971 196.087601 2523.780029 197.059692 3250.580078 197.083099 848.75 198.067398 3334.659912 198.090897 1003.080017 199.039597 303.76001 199.075104 1061.550049 200.0466 397.380005 201.054596 433.25 204.058899 249.479996 204.080902 924.140015 205.064896 4290.029785 205.087006 403.640015 206.072495 2516.26001 206.095398 408.170013 207.080399 2411.090088 208.052002 1622.219971 208.076096 2057.949951 209.059799 8201.80957 209.082397 934.559998 210.067398 5403.470215 210.090897 964.869995 211.039001 465.399994 211.071503 1735.969971 211.098495 278.040009 212.046707 1062.959961 212.070801 877.97998 212.106903 379.410004 213.054596 5039.899902 213.090607 883.809998 214.060303 297.700012 220.051895 2045.680054 220.076004 1345.410034 221.059692 3299.570068 221.083206 631.840027 222.067001 1096.52002 222.091705 1657.790039 223.075394 3906.860107 223.098907 734.640015 224.082703 2131.73999 225.054596 1085.030029 225.085403 1002.650024 226.062393 2463.76001 226.0867 1608.72998 227.070007 1210.5 228.066498 612.789978 229.059601 567.630005 233.068207 687.099976 234.077805 1312.48999 235.076706 1184.349976 236.061996 2953.669922 237.059204 4098.879883 238.071701 2368.0 239.033401 365.829987 239.067093 506.630005 239.094604 401.880005 240.040497 274.019989 240.067703 400.329987 240.102402 376.559998 241.049301 452.470001 241.086105 778.0 242.082199 436.649994 249.067703 580.27002 250.081207 1454.959961 251.073898 1903.390015 252.070999 524.650024 253.049301 772.599976 253.081207 875.73999 254.068802 1968.0 255.065704 640.929993 265.065308 342.359985 266.077789 651.849976 267.07901 318.850006 268.0896 574.52002 269.081299 475.480011 270.077698 240.649994 278.082306 347.980011 280.068207 375.25 294.076813 307.549988 END IONS BEGIN IONS TITLE=CCMSLIB00013936956 PEPMASS=386.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3-Demethylcolchicine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC INCHI=InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 INCHIAUX=JRRUSQGIRBEMRN-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936956 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936956 SCANS=3175 55.053902 1183.589966 57.069599 452.309998 60.043999 660.090027 78.045898 512.75 79.053802 588.669983 91.053802 2041.969971 94.040901 546.309998 95.048698 1136.98999 103.053802 989.039978 105.069603 518.929993 106.064598 625.859985 115.053802 3012.310059 117.0569 475.869995 119.048798 606.820007 122.036003 451.089996 123.043602 713.090027 127.053902 580.47998 128.061707 2825.52002 129.069504 1001.940002 130.064804 1175.089966 131.048798 946.799988 131.072601 588.23999 133.064407 904.719971 134.059601 505.48999 135.031097 738.669983 137.059296 2039.900024 139.053894 3580.810059 140.061493 765.070007 141.069504 3176.27002 145.064499 1410.069946 146.059601 509.440002 147.662598 8910.099609 147.668304 12070.730469 147.674103 14809.80957 147.681396 28444.589844 147.688599 30984.089844 147.695099 18010.119141 147.701508 17367.119141 147.708206 12847.450195 147.713699 4292.640137 150.054596 1586.23999 151.053802 664.039978 152.061798 13415.179688 153.069504 8442.179688 154.064606 684.789978 154.076996 674.950012 155.048706 1670.050049 156.056595 608.02002 157.064606 827.099976 159.067596 463.679993 160.075394 977.97998 162.054504 1260.349976 163.054001 2123.179932 164.061798 2562.570068 165.069702 11581.240234 166.076996 1661.619995 167.048996 1130.880005 167.070801 1981.810059 167.085495 1745.459961 168.056702 1916.319946 168.080505 644.880005 169.064499 4008.600098 170.035995 512.650024 170.072205 968.599976 176.062195 2522.709961 177.069702 2865.97998 178.077606 5588.200195 179.085297 3192.320068 180.0569 1394.329956 180.0802 2155.919922 181.064606 11335.889648 182.072006 2158.699951 183.043793 781.200012 183.066498 559.530029 183.080597 854.590027 184.051498 1324.310059 185.059402 1375.800049 189.070099 2375.850098 191.071899 941.150024 192.057205 2394.209961 192.080093 859.23999 193.064606 2006.47998 193.086594 1078.599976 194.072601 2058.879883 194.095993 806.469971 195.0802 3322.23999 196.051697 580.280029 196.088196 1862.839966 197.059601 2292.939941 198.067307 1709.569946 199.075195 786.559998 204.080704 708.869995 205.065094 2817.02002 206.072906 2420.97998 207.080399 5892.870117 208.051697 1111.579956 208.074402 785.460022 208.090195 616.97998 209.059601 4869.419922 209.0811 478.399994 209.096603 543.669983 210.0672 4101.259766 210.091095 678.219971 211.074997 2075.73999 212.046707 563.97998 213.054504 2545.610107 213.090897 848.849976 217.065002 501.869995 220.051804 2004.079956 220.075607 1210.579956 220.096893 1260.48999 221.059601 2600.429932 222.067001 925.97998 222.091599 1114.920044 223.075195 3386.48999 223.099197 1166.98999 224.083099 6154.890137 224.106705 461.440002 225.054596 897.97998 225.090195 1701.02002 226.062103 1547.189941 226.0867 1014.77002 227.070007 1723.339966 233.059799 560.609985 234.067505 2022.170044 234.091599 754.380005 235.075394 7118.549805 236.046005 498.070007 236.076904 1561.25 237.054504 3513.310059 237.085602 1621.97998 238.061203 1165.209961 238.091003 976.849976 239.069397 996.960022 239.106705 3375.76001 240.073196 450.380005 240.103195 759.109985 241.0495 1216.949951 241.085602 2023.439941 248.072601 541.969971 249.054001 534.27002 249.088898 750.809998 250.086899 1653.699951 251.070099 3112.879883 251.0952 1286.369995 252.077499 3878.629883 252.103302 1231.290039 253.049301 581.340027 253.085098 3026.189941 254.056107 805.539978 254.082794 1680.810059 254.117996 483.070007 255.065002 1347.089966 256.072296 1882.920044 263.070587 3547.629883 264.072693 850.0 265.048706 707.609985 265.079803 861.580017 266.088104 1057.380005 267.101807 7784.830078 268.101501 2517.050049 269.080688 3835.26001 269.106903 625.320007 270.082886 645.289978 271.096313 18879.189453 272.094208 976.409973 273.076202 1030.079956 278.082092 1212.219971 279.063995 731.469971 279.090393 1373.530029 280.070801 1316.709961 280.098114 1921.079956 281.079895 2367.949951 282.077789 1420.25 282.113403 708.940002 283.093689 694.049988 283.12149 2934.639893 284.101715 1301.23999 284.129089 1546.349976 285.110413 747.719971 286.108887 1407.800049 287.116089 865.030029 292.097198 476.700012 293.105591 597.0 294.083008 640.440002 294.1138 1132.819946 295.095886 4412.560059 296.097992 3094.379883 297.076111 3622.659912 297.104889 968.909973 298.108398 554.76001 299.089905 548.280029 299.128296 1172.329956 300.087799 758.97998 302.139496 677.030029 310.108185 2910.209961 311.115906 2716.669922 312.097107 2083.370117 312.126007 2240.389893 314.102814 1708.109985 315.111694 513.159973 324.123596 471.410004 324.326111 793.669983 325.131714 1620.459961 325.329193 555.320007 326.139587 2072.449951 327.12381 2176.330078 328.11969 1279.699951 329.126709 1907.959961 338.103394 763.47998 344.150391 3758.169922 353.126892 991.940002 368.150391 630.559998 386.161591 1140.040039 386.285187 524.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013936957 PEPMASS=400.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936957 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936957 SCANS=3176 47.4328 1088.199951 52.916901 11728.459961 52.918301 15424.040039 52.918999 983.299988 52.919498 14348.490234 52.9203 1674.76001 61.9781 740.51001 62.318401 1055.810059 65.340897 773.340027 71.205101 914.76001 80.460403 1021.47998 81.537498 978.26001 86.541801 879.030029 103.038498 1702.349976 107.512901 1049.219971 146.513901 976.150024 154.662292 1606.709961 158.607193 865.380005 178.810806 811.280029 189.841705 1160.48999 190.998505 1014.039978 261.976105 748.929993 272.569397 1301.369995 272.601196 976.77002 281.117889 791.72998 282.125702 4377.100098 309.112091 7236.319824 310.11969 10763.040039 313.142914 11643.30957 326.139191 9841.990234 340.154114 3505.320068 341.138397 26305.070312 358.164398 36267.449219 358.918396 830.26001 368.14859 8525.719727 382.164703 19658.529297 385.147705 1739.560059 400.174988 2464144.25 401.178406 155692.546875 401.238312 2091.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013936958 PEPMASS=400.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936958 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936958 SCANS=3177 181.0858 21684.419922 234.112305 42682.761719 278.093201 28288.599609 281.117096 36986.660156 282.124695 127140.382812 285.111908 48748.03125 295.110596 22703.570312 298.131195 42522.199219 309.111908 57511.488281 310.119507 157407.78125 311.115509 21151.970703 313.134186 82047.539062 326.136688 89160.351562 340.154114 44238.03125 341.138214 130292.453125 358.164612 223058.296875 382.165192 69496.992188 400.17511 454410.8125 401.178986 29062.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013936959 PEPMASS=400.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936959 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936959 SCANS=3178 52.9175 17945.060547 137.059494 36689.589844 152.070404 18154.160156 165.078201 19971.419922 181.0858 51634.960938 203.093994 18227.609375 207.101501 21774.5 234.112503 42236.359375 235.075302 18653.429688 239.106598 24400.710938 242.093704 20103.359375 249.090805 17823.169922 250.098206 22480.720703 251.070404 19800.859375 251.106003 21340.060547 255.101501 21721.179688 265.085602 16305.05957 266.093414 25686.519531 267.102203 93641.398438 268.106293 24565.869141 270.088501 22510.609375 278.092987 41823.070312 279.065002 17477.710938 279.100311 23501.179688 281.117188 49990.910156 282.124695 159223.765625 283.096405 48742.628906 284.108185 22479.109375 285.112305 79096.578125 294.099792 34609.519531 295.097809 97367.023438 296.093994 21511.669922 297.127014 18028.589844 298.129913 54874.339844 299.123901 18791.589844 300.124603 21378.179688 309.112213 34214.429688 310.118988 146253.65625 311.09549 63922.191406 313.14389 20847.199219 324.12381 26414.759766 326.128387 51861.199219 328.1185 38125.890625 339.147003 18772.560547 340.154602 23728.050781 341.138794 27155.179688 342.134613 24242.259766 358.165405 41648.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013936960 PEPMASS=400.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936960 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936960 SCANS=3179 137.059402 48058.828125 176.070099 23999.279297 181.085602 42549.75 195.080093 27388.070312 207.0802 34634.589844 211.074997 23007.240234 223.075104 46120.21875 224.082794 44150.289062 225.0905 23631.470703 227.070007 39687.851562 235.075104 62387.140625 236.082001 24869.230469 237.0905 43519.109375 239.106293 62290.578125 240.077606 27442.259766 241.085495 35539.371094 242.093002 21512.75 249.090103 21386.519531 251.070099 63995.980469 251.105194 30103.660156 252.077393 44698.339844 253.084595 23080.720703 255.065201 33596.648438 255.101196 38563.101562 263.070007 30530.439453 265.088715 44038.371094 266.092285 22996.189453 267.101288 158382.96875 268.100494 31528.099609 269.080292 21429.519531 270.087585 21848.019531 279.064911 25049.929688 280.089386 29335.949219 282.121002 38128.699219 283.097504 61895.019531 285.110901 21494.279297 294.104401 23049.179688 295.096313 91466.101562 296.093597 21270.330078 300.123413 36375.820312 310.114288 28558.529297 311.091614 44441.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936961 PEPMASS=400.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936961 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936961 SCANS=3180 43.0177 24619.900391 52.917599 17321.910156 52.9193 13865.480469 91.054001 17962.830078 131.049103 13128.349609 133.052094 56747.019531 137.059601 47779.898438 145.064804 17330.429688 148.051895 16891.419922 150.054901 25534.380859 153.069901 15447.820312 161.059799 14114.19043 165.070007 34305.859375 166.077606 14015.679688 167.085602 27501.019531 169.064804 12817.080078 176.070007 16661.490234 176.083893 13243.740234 177.070297 16241.679688 178.077805 27734.970703 179.085602 35520.828125 181.064896 47235.539062 181.085693 16791.429688 182.072601 19641.109375 183.080505 18418.900391 188.070496 14871.700195 189.070602 12944.959961 191.085999 16801.449219 193.065094 15097.339844 194.072693 32597.179688 195.080505 74299.601562 196.088196 30002.630859 197.059799 28257.580078 198.067505 17988.759766 199.075394 31933.480469 205.065094 35926.03125 206.072906 26843.669922 207.080597 65633.273438 208.088196 26986.25 209.059799 34430.359375 209.095993 30221.199219 210.067505 23458.640625 211.075394 48816.410156 212.083206 34192.539062 213.091003 15629.389648 219.080795 22127.900391 221.059799 24362.589844 221.095596 14382.179688 222.067505 28906.429688 222.091797 14094.259766 223.0755 80134.1875 224.083206 89011.8125 225.054596 19888.189453 225.090195 26420.970703 226.062195 15753.280273 227.070404 62905.210938 233.059906 13858.070312 234.067398 19317.009766 235.0755 74665.171875 236.082108 34559.800781 236.107895 12119.269531 237.054794 22565.880859 237.090698 46988.371094 238.092499 12737.040039 239.070206 23085.5 239.106506 51225.019531 240.077896 50131.941406 240.103897 12877.389648 241.0858 39584.179688 249.088196 14170.80957 250.061798 17365.800781 250.088394 20710.130859 251.070404 66876.828125 251.102997 15777.719727 252.077698 61880.371094 252.103897 15099.280273 253.082199 20033.570312 255.065506 28733.099609 255.101303 22136.550781 263.076813 23150.400391 264.103302 12975.0 265.087189 30678.869141 266.088013 14547.69043 267.101501 87709.617188 268.085693 42471.960938 269.083405 19951.460938 279.076813 16302.549805 280.0867 22467.240234 283.09729 21805.429688 295.0961 21963.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013936962 PEPMASS=400.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936962 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936962 SCANS=3181 43.017601 28058.609375 52.919102 20101.310547 91.053902 30739.369141 103.053902 15650.330078 115.053902 22399.599609 131.048798 18169.0 133.051895 62984.898438 137.059402 34974.078125 141.069504 26193.029297 145.064499 17810.5 148.051605 14639.879883 150.054596 20955.919922 152.061798 57675.601562 153.069504 53675.230469 161.059494 17301.189453 165.069595 114382.4375 166.077194 40081.621094 167.085297 45526.589844 168.056702 22074.810547 169.064499 52091.28125 171.0802 15079.450195 177.069702 40999.769531 178.077393 70646.640625 179.085205 53669.839844 180.056793 31942.820312 181.064499 115474.046875 182.072098 34013.0 183.080307 28363.220703 184.051498 21918.009766 189.069794 31074.859375 190.077606 16186.469727 191.085602 21621.869141 192.057098 23245.310547 193.064499 35324.628906 194.072296 68566.671875 195.080093 93041.429688 196.087906 37591.21875 197.059494 68600.648438 197.082596 17995.599609 198.067093 32775.210938 199.074997 34781.828125 205.064697 56878.589844 206.072296 32196.380859 207.0802 55334.878906 208.051605 27564.699219 208.085098 28540.080078 209.059494 66398.210938 209.091995 25599.109375 210.067001 25882.269531 211.074997 49565.28125 212.046402 16635.0 212.082703 32993.660156 219.080093 17446.890625 220.051498 21552.960938 221.059402 45921.070312 222.067093 40284.351562 222.0914 17722.789062 223.075104 69878.617188 224.082703 78033.359375 225.054199 39908.199219 225.082596 23672.390625 226.061798 19934.480469 227.069901 37438.191406 234.066895 15783.55957 235.074799 43057.820312 236.080902 15785.55957 237.054306 40250.898438 237.089706 17497.109375 238.087296 15426.870117 239.069794 24574.529297 239.105499 15772.580078 240.077301 30658.240234 241.084793 15923.379883 250.087097 17478.369141 251.069901 37156.050781 252.076797 31944.060547 253.048904 18285.150391 267.100311 19041.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013936963 PEPMASS=400.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Colchicine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936963 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936963 SCANS=3182 115.053802 30950.890625 133.051804 30029.820312 137.059402 31464.890625 141.069504 43057.578125 147.689407 35217.089844 152.061707 92254.351562 153.069504 62778.011719 165.069595 128595.210938 169.064499 58801.589844 177.069794 28369.939453 178.077499 52171.609375 181.064499 92394.8125 181.085602 28371.269531 194.072403 34949.730469 195.0802 49046.0 197.059601 48855.980469 205.064896 37993.808594 207.0802 35622.839844 209.059601 42311.851562 211.075104 29147.369141 221.059494 31678.560547 223.075195 51526.070312 224.082794 46125.320312 227.070007 32179.890625 235.075195 53735.171875 237.090302 28421.970703 239.106293 40255.71875 240.077698 29501.669922 251.070206 61468.28125 252.077301 43063.070312 265.085388 31635.349609 267.101501 125942.8125 268.101501 28610.210938 278.091003 32903.328125 281.116699 35482.269531 282.124298 106624.679688 283.09671 57454.710938 285.112 55745.128906 295.096497 99471.320312 300.124298 31584.5 309.111115 33092.410156 310.118713 130303.6875 311.091888 64123.308594 324.123901 33759.03125 326.141205 29844.349609 328.118591 39120.5 341.139191 32555.820312 342.134888 29106.519531 358.165985 55041.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013936964 PEPMASS=548.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicoside_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C2=C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1 INCHIAUX=UXAFRQPVHYZDED-ZZEDUEFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936964 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936964 SCANS=3183 52.916698 3834.719971 52.9179 15959.179688 52.9193 13969.490234 52.9203 942.469971 154.661407 2287.689941 154.677094 1051.060059 386.159698 33142.601562 387.162292 1673.839966 548.21228 103135.328125 549.21521 8818.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013936965 PEPMASS=548.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicoside_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C2=C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1 INCHIAUX=UXAFRQPVHYZDED-ZZEDUEFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936965 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936965 SCANS=3184 52.916901 3549.01001 52.918701 2270.870117 52.919899 4189.319824 85.028 2918.590088 154.661896 2613.280029 154.677597 2981.51001 267.101196 4091.51001 295.096191 4112.379883 299.127014 1654.430054 312.124207 3874.040039 326.137787 704.849976 327.122711 7538.350098 344.148712 13441.150391 354.133789 2004.910034 368.148712 6646.370117 386.159485 264704.1875 387.162689 20509.529297 548.212097 9815.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013936966 PEPMASS=548.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicoside_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C2=C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1 INCHIAUX=UXAFRQPVHYZDED-ZZEDUEFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936966 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936966 SCANS=3185 52.9174 15277.69043 52.919201 17834.939453 220.096405 8557.980469 235.074799 11890.679688 239.106003 10153.709961 263.069885 7808.259766 267.101196 36350.640625 271.095795 9921.280273 284.128204 6239.5 295.096191 25962.539062 296.102814 11922.490234 299.127289 11142.360352 312.121704 20014.669922 326.138397 10690.790039 327.122406 24238.970703 344.148895 48072.238281 368.149292 13538.599609 386.159698 88734.679688 387.163391 6697.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013936967 PEPMASS=548.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicoside_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C2=C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1 INCHIAUX=UXAFRQPVHYZDED-ZZEDUEFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936967 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936967 SCANS=3186 52.917702 22689.390625 52.919498 11155.150391 60.044102 3826.570068 137.059402 5693.52002 149.059601 3753.620117 154.6772 3420.330078 165.077805 6837.350098 167.070007 6794.290039 176.070297 4082.449951 179.085205 3931.419922 193.085999 3305.370117 207.080307 15163.849609 220.096497 7794.939941 224.082794 14061.889648 225.089905 4689.640137 227.070206 3390.550049 235.074905 22983.810547 236.082199 6519.77002 239.106293 15962.110352 241.085602 3641.209961 251.069397 3521.52002 252.077499 11090.259766 253.085297 6958.640137 256.072296 6029.029785 263.07019 9896.30957 264.076385 4072.429932 267.10141 37606.078125 268.10611 7605.220215 269.080292 9745.19043 271.0961 12129.790039 280.070587 4433.169922 280.098999 4413.22998 281.079712 7338.259766 284.101105 3390.600098 284.128998 5240.209961 295.096191 18481.689453 296.100586 11716.820312 297.075104 9671.429688 299.127686 4255.410156 310.107391 6344.109863 311.115295 5442.330078 312.094788 4877.830078 312.125397 6503.879883 314.102203 6205.950195 326.138794 5638.259766 327.122406 6537.52002 329.125092 3690.719971 344.149109 11000.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013936968 PEPMASS=548.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicoside_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C2=C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1 INCHIAUX=UXAFRQPVHYZDED-ZZEDUEFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936968 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936968 SCANS=3187 43.017601 3713.48999 52.917198 8837.400391 52.918598 21051.619141 52.920101 5745.490234 137.059296 7372.310059 150.054504 5479.689941 162.054398 8547.610352 167.070007 6785.72998 176.070099 3740.330078 178.077194 3731.179932 179.085007 7516.120117 181.064301 7413.140137 193.085007 3400.360107 195.080002 5843.0 196.087906 7175.129883 205.066406 3191.389893 206.072495 4693.209961 207.0802 16849.240234 208.087601 4539.419922 209.059097 7039.25 210.066895 9453.860352 211.074707 6414.390137 220.051697 5331.589844 221.059204 6190.540039 223.075195 8325.469727 224.082794 24315.689453 225.089905 7613.040039 227.070007 5341.950195 234.067093 6042.47998 235.074997 21462.880859 236.082108 6072.459961 237.054001 7507.819824 237.086395 3232.419922 239.070007 3424.310059 239.106094 9442.400391 241.085403 6764.899902 251.069702 10072.410156 251.094696 3290.550049 252.077393 12517.950195 253.085098 11839.320312 254.082794 4912.180176 255.064606 4795.740234 256.072388 9228.040039 263.070007 5143.459961 267.101013 13526.950195 268.099792 6102.339844 269.080902 15613.929688 271.09549 4449.779785 280.098389 3439.379883 281.080109 8379.179688 286.1073 8463.139648 295.094696 3909.850098 296.09549 6178.509766 297.0755 10175.169922 310.107208 6491.779785 314.102692 3859.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013936969 PEPMASS=548.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Colchicoside_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C2=C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1 INCHIAUX=UXAFRQPVHYZDED-ZZEDUEFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936969 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936969 SCANS=3188 43.017601 3964.820068 52.916901 6361.370117 52.917999 18996.310547 52.919601 10480.540039 131.048599 2471.810059 133.064301 5182.259766 134.059402 3545.0 137.059296 7160.040039 150.054504 9663.30957 152.061493 2690.02002 153.069504 7117.419922 154.661896 2641.110107 154.677307 3233.209961 162.054504 14806.290039 165.069504 12228.120117 166.076904 2888.110107 167.070404 3667.110107 167.085205 3936.120117 169.064407 2836.310059 177.069794 4078.719971 178.077301 11299.05957 179.085205 10517.049805 181.064407 22373.619141 182.071899 5663.089844 183.080399 3457.409912 184.051605 2862.929932 192.056793 5644.029785 193.064194 6115.200195 194.072006 5605.069824 195.080002 11697.280273 196.087494 10849.459961 197.059296 3968.919922 198.0672 4609.709961 199.074905 3783.689941 205.064804 8507.230469 206.072495 7612.799805 207.080002 13101.299805 208.088593 3013.27002 209.059296 17299.419922 210.066895 17666.779297 211.074707 6255.859863 213.054092 9831.879883 213.090897 3795.26001 220.051605 6836.189941 221.059296 11258.25 222.066895 3010.179932 222.090393 3073.409912 223.074799 13499.450195 223.098007 3030.449951 224.082504 18530.359375 225.089798 6956.890137 226.0616 6577.319824 226.086197 3983.449951 227.069794 5684.660156 234.067093 4339.459961 235.074707 11277.290039 236.074005 3188.73999 237.054199 14222.679688 237.082504 2766.889893 238.061295 5238.120117 239.069305 2887.570068 241.049103 3174.389893 241.0849 7031.790039 250.086105 3712.780029 251.069595 11406.950195 252.076401 6505.890137 253.085098 10800.639648 254.056107 3731.189941 254.082596 4949.160156 255.064499 4277.669922 256.072113 3010.73999 268.097687 4277.540039 269.080292 9633.799805 281.07901 4151.930176 282.078796 2512.419922 286.107788 3281.159912 297.075989 3870.25 END IONS BEGIN IONS TITLE=CCMSLIB00013936970 PEPMASS=548.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Colchicoside_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C2=C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1 INCHIAUX=UXAFRQPVHYZDED-ZZEDUEFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936970 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936970 SCANS=3189 147.671097 12883.0 147.676697 12942.030273 147.682205 18370.050781 147.687302 22868.009766 147.692505 16095.919922 147.697601 12354.490234 147.703003 12960.459961 181.064301 17188.330078 207.080002 15361.959961 209.059296 13484.469727 210.067001 12978.519531 224.082794 20543.609375 235.074905 26839.529297 237.054001 13635.879883 239.106003 14420.740234 251.069794 13728.269531 252.077194 16174.320312 253.0849 17036.960938 263.070007 15277.080078 267.101105 50730.039062 269.080292 19413.660156 271.095886 16427.119141 281.079712 12650.25 295.095886 41321.878906 296.100006 22978.269531 297.075195 17081.089844 299.127502 13430.669922 310.107513 14272.370117 312.123108 27092.990234 326.138306 18794.609375 327.122803 42286.578125 344.148987 83214.96875 368.149414 33538.46875 386.159912 470424.71875 387.163208 38661.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013936971 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ajmalicine; Raubasine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-XJTZBENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936971 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936971 SCANS=3190 42.5536 652.75 46.152401 820.789978 48.583 596.869995 49.002701 730.369995 49.556599 743.809998 52.916801 3909.610107 52.917198 2192.830078 52.9179 12315.839844 52.918598 6496.569824 52.919201 5650.939941 52.9198 4759.109863 53.216099 594.090027 62.085098 572.380005 73.241096 803.140015 85.194397 714.280029 88.810501 679.539978 108.436996 718.390015 109.805603 609.119995 119.761101 581.869995 119.9608 614.950012 128.769608 734.48999 141.2901 582.929993 144.080399 524533.3125 145.083893 6625.52002 154.662704 1464.75 154.676804 1440.300049 156.115097 803.950012 158.096207 10896.530273 170.0961 6243.359863 178.0858 6262.689941 182.097198 949.549988 185.107101 10047.150391 196.096603 5049.200195 196.837296 872.52002 199.122604 21864.859375 208.096497 6116.25 210.112106 110333.367188 210.134598 637.190002 211.116104 950.030029 212.697998 909.27002 213.722305 738.369995 222.112106 25597.349609 240.363602 805.97998 251.154602 787.559998 254.119003 3470.649902 261.730713 582.72998 276.399994 678.909973 278.116302 632.190002 284.127991 4638.069824 287.490509 997.719971 293.168304 834.659973 310.14209 2694.459961 321.15921 19975.380859 336.157104 1622.069946 353.185608 2839233.75 354.188904 160637.390625 354.239014 3646.110107 END IONS BEGIN IONS TITLE=CCMSLIB00013936972 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ajmalicine; Raubasine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-XJTZBENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936972 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936972 SCANS=3191 44.049198 16422.5 68.049103 20692.519531 130.064896 20134.410156 144.080399 4108195.75 145.083694 101649.03125 156.080505 41678.828125 158.0961 71936.179688 164.070206 12035.230469 167.070007 16148.740234 170.0961 76775.710938 178.085907 170667.265625 182.0961 32432.0 185.106995 30128.769531 196.096405 30592.269531 199.122696 53222.101562 208.096405 21713.789062 210.112198 460402.03125 211.115402 11799.799805 222.112198 108653.039062 251.154205 14944.919922 252.101593 41262.519531 254.117294 11476.219727 278.11731 27270.169922 284.127899 49501.871094 321.159607 54839.871094 353.185913 421160.3125 354.189209 23248.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013936973 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ajmalicine; Raubasine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-XJTZBENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936973 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936973 SCANS=3192 42.0336 12991.450195 44.049198 38935.589844 52.918201 13030.19043 52.919201 7557.560059 55.054001 9362.19043 56.049198 35006.210938 68.049103 20349.029297 81.069504 17469.960938 82.064796 6131.299805 84.080399 14680.219727 95.048897 8070.339844 107.048798 7883.97998 108.080399 48375.019531 109.028099 8349.639648 109.0644 14666.889648 115.054001 6902.299805 117.069504 68609.390625 124.039001 48668.160156 130.064804 48074.511719 132.080399 6572.390137 134.096207 8934.700195 136.075302 5905.879883 143.0728 45190.660156 144.080505 4799960.5 145.064102 12172.490234 145.083694 123106.0 149.059296 6664.200195 150.090897 7417.5 155.072205 6116.799805 156.080505 95924.789062 157.087601 6238.310059 158.0961 85957.976562 162.091095 15611.179688 164.070297 17503.240234 167.070404 29257.259766 168.080505 16426.369141 169.087494 10855.5 170.0961 162593.421875 178.085999 277134.0 179.089493 5898.910156 180.080597 11986.480469 181.087097 6065.990234 182.0961 92947.617188 185.107101 8707.360352 190.085907 6315.100098 194.096298 10484.19043 194.117294 5940.529785 196.112396 8557.540039 199.122604 13870.719727 206.096207 11728.05957 208.096207 11525.349609 208.113297 7211.879883 210.112198 100218.78125 222.112198 26457.259766 224.106705 15952.44043 234.091202 7939.97998 234.127304 10133.410156 250.122406 14541.830078 251.154297 9792.419922 252.101807 65949.257812 264.138092 6396.109863 278.117493 16457.960938 284.128204 13212.030273 292.133301 7189.549805 321.159698 6698.839844 353.186096 7336.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013936974 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ajmalicine; Raubasine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-XJTZBENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936974 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936974 SCANS=3193 42.0336 24655.560547 44.049198 48398.648438 52.917099 10836.009766 52.918701 6636.540039 52.919601 12181.75 55.053902 25423.210938 56.049099 44041.128906 68.049103 16405.539062 79.053802 19202.160156 80.049103 6057.580078 81.069504 36912.390625 82.064697 7624.189941 83.012299 10408.049805 84.080399 12132.370117 91.053802 30438.609375 93.069504 7140.660156 95.048798 23258.119141 103.053802 13178.379883 105.069504 11184.740234 107.048698 14365.240234 108.080299 64622.03125 109.028 18564.400391 109.0644 16592.480469 115.053802 52641.441406 117.057297 15287.230469 117.069504 322667.09375 118.064697 13218.530273 118.073097 6030.810059 120.080498 6577.77002 121.064499 8526.959961 124.038902 83760.46875 127.053902 17181.660156 128.049194 13702.30957 128.061707 15897.25 129.069504 32445.710938 130.064697 77007.671875 131.072403 7263.009766 132.080307 8791.5 133.064407 8830.330078 134.0961 12011.599609 136.075302 6574.930176 142.065002 8266.019531 143.072693 222799.59375 143.085098 20465.949219 144.080399 3924030.25 145.064301 74498.210938 145.083694 95457.0625 146.059601 12734.980469 150.090897 8568.459961 154.064896 10618.900391 155.059906 34436.941406 155.0728 31354.949219 156.080399 101331.78125 157.087906 22298.990234 158.0961 68777.84375 162.091003 13765.719727 164.070297 6364.629883 167.071594 49289.191406 168.080399 55925.589844 169.088196 21084.199219 170.0961 157991.65625 178.085907 89930.84375 180.080505 31005.640625 181.087997 19212.089844 182.0961 118693.929688 192.080399 6789.919922 193.087997 6878.870117 194.0961 25926.949219 196.111893 15238.389648 204.080597 6528.049805 205.088104 8148.009766 206.095993 24499.169922 207.103607 9513.200195 208.112198 10352.769531 210.090698 7024.879883 217.088394 11172.980469 218.096207 10355.700195 219.104004 6418.490234 220.112 7060.470215 222.090897 6031.740234 222.127502 8810.769531 224.106903 10858.75 232.111603 8220.110352 234.091003 10313.879883 252.101501 13007.30957 END IONS BEGIN IONS TITLE=CCMSLIB00013936975 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ajmalicine; Raubasine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-XJTZBENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936975 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936975 SCANS=3194 42.0336 32414.640625 44.049198 49632.789062 55.053902 34149.761719 56.049099 48685.070312 68.049103 12770.540039 77.0383 10880.910156 79.053802 37238.078125 80.049103 11145.389648 81.069504 39432.101562 83.012299 14867.669922 91.053802 101749.492188 95.048698 54850.46875 103.053802 46559.78125 105.069504 16162.870117 107.048798 14918.730469 108.080299 47192.628906 109.028099 12160.889648 109.0644 13032.0 115.053802 203108.984375 116.049103 13347.240234 116.061401 9384.55957 117.057198 66280.8125 117.069504 587370.1875 118.064697 27641.589844 118.073196 11394.69043 124.038902 54495.390625 127.053902 50598.191406 128.049194 48495.828125 128.0616 60806.539062 129.069504 75653.859375 130.064804 109028.15625 131.072296 10552.320312 134.059692 11279.25 142.064896 23131.560547 143.072693 521760.4375 143.0849 29733.119141 144.080399 2480156.5 145.064407 168858.546875 145.083893 59987.78125 146.059601 30356.849609 153.069397 10307.469727 154.064804 40920.699219 155.059906 74976.3125 155.072906 70615.320312 156.080399 85870.109375 157.087997 26864.240234 158.095993 33007.539062 167.072403 93821.210938 168.080399 95434.101562 169.088104 19037.210938 170.0961 90151.007812 178.085693 11819.900391 180.080505 57888.519531 181.088196 31840.199219 182.0961 76116.039062 191.072495 12945.200195 192.080307 14177.389648 193.088196 16258.25 194.0961 29698.320312 204.080505 20684.529297 205.088303 15798.070312 206.0961 27925.429688 207.1035 12066.620117 217.088303 21217.689453 218.095993 17552.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013936976 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ajmalicine; Raubasine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-XJTZBENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936976 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936976 SCANS=3195 42.0336 36549.898438 44.049198 46987.648438 55.053902 32273.439453 56.049198 43907.109375 77.0382 24447.560547 79.053902 48880.679688 81.069504 26639.660156 91.053902 227928.203125 95.048798 111405.710938 103.053902 85160.046875 108.080498 23909.640625 115.053902 429227.125 116.049103 27450.439453 116.061501 32073.470703 117.057098 166671.21875 117.069504 578182.8125 118.064697 36660.871094 124.039001 23006.460938 127.053902 81027.367188 128.049194 81055.742188 128.061707 107436.851562 129.057098 21857.919922 129.069504 79248.90625 130.064804 132516.265625 142.064896 46113.800781 143.072693 706957.4375 144.080505 1197176.25 145.064499 207131.25 145.084106 28845.580078 146.059692 35809.121094 154.064896 91384.179688 155.059998 92592.210938 155.072906 82402.953125 156.080505 74837.71875 167.072601 152447.515625 168.080399 105017.03125 170.096207 32506.699219 180.080597 85214.640625 181.088196 26972.910156 182.096207 28615.75 194.096207 25307.160156 204.080704 34781.238281 206.096207 26799.169922 217.088501 27056.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013936977 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ajmalicine; Raubasine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-XJTZBENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936977 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936977 SCANS=3196 56.049099 31233.179688 77.0382 41156.519531 79.053802 24211.330078 91.053802 175973.40625 95.048698 86184.25 103.053802 47923.71875 108.080299 35763.421875 115.053802 314366.28125 116.061501 32648.0 117.056999 138113.046875 117.069504 304925.3125 124.039001 39554.058594 127.053902 46089.011719 128.049194 48070.308594 128.061707 78863.28125 129.069397 45122.210938 130.064697 101950.328125 142.064896 41239.878906 143.072693 396396.6875 144.080399 2616705.0 145.064407 107148.976562 145.083694 64280.070312 146.059601 24341.130859 147.689499 25556.980469 154.064804 78118.9375 155.059906 54445.0 155.072693 42129.289062 156.080399 81438.828125 158.0961 41175.191406 167.072403 112564.296875 168.080399 64150.648438 170.0961 92799.148438 178.085907 96486.507812 180.080505 58289.691406 182.0961 65460.949219 204.080505 28838.490234 210.112198 32340.640625 252.1017 33524.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013936978 PEPMASS=500.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C1(O)[C@H]2[C@@]3([H])C[C@]1(O)[C@@H](OC)[C@H](O)[C@]2(O)C1[C@H](OC)[C@@]2([H])C33C1N(CC)C[C@]2(COC)[C@H](O)C[C@@H]3OC INCHI=InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1 INCHIAUX=SQMGCPHFHQGPIF-IULQPODNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936978 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936978 SCANS=3197 50.398499 2653.189941 52.917198 33571.609375 52.919201 23604.640625 52.920399 11011.040039 52.922501 2507.120117 53.033199 2426.810059 53.052799 2510.580078 56.333698 2430.330078 71.697701 3136.080078 74.370499 2369.719971 77.502602 2388.969971 79.474297 2446.409912 81.919098 2631.590088 84.597298 2620.379883 86.000504 2447.350098 92.1577 2548.949951 104.444099 2554.719971 108.393799 2758.620117 124.204597 2206.629883 143.217804 2472.370117 152.813004 3267.97998 154.661896 7889.22998 154.678101 3425.040039 171.655701 2655.070068 183.179901 2272.280029 183.860703 2596.76001 188.026596 2515.639893 201.292999 2766.429932 220.346207 2880.719971 322.814087 2851.620117 385.916901 2279.01001 406.317291 3169.350098 500.285095 2720853.25 501.288208 306495.75 END IONS BEGIN IONS TITLE=CCMSLIB00013936979 PEPMASS=500.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C1(O)[C@H]2[C@@]3([H])C[C@]1(O)[C@@H](OC)[C@H](O)[C@]2(O)C1[C@H](OC)[C@@]2([H])C33C1N(CC)C[C@]2(COC)[C@H](O)C[C@@H]3OC INCHI=InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1 INCHIAUX=SQMGCPHFHQGPIF-IULQPODNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936979 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936979 SCANS=3198 52.917599 9316.320312 52.919498 7459.77002 58.064701 7150.97998 154.660904 2270.219971 154.677002 2531.199951 450.24881 21883.560547 468.258392 13268.360352 482.275604 3357.600098 500.285095 1029331.125 501.289398 121763.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013936980 PEPMASS=500.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C1(O)[C@H]2[C@@]3([H])C[C@]1(O)[C@@H](OC)[C@H](O)[C@]2(O)C1[C@H](OC)[C@@]2([H])C33C1N(CC)C[C@]2(COC)[C@H](O)C[C@@H]3OC INCHI=InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1 INCHIAUX=SQMGCPHFHQGPIF-IULQPODNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936980 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936980 SCANS=3199 56.049099 33765.5 58.064701 199355.84375 75.043602 32350.619141 85.027901 34674.839844 129.069397 30076.650391 152.106506 49046.511719 418.222198 56242.710938 450.248505 183248.03125 468.259186 55928.460938 500.2854 396825.40625 501.288513 45310.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013936981 PEPMASS=500.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C1(O)[C@H]2[C@@]3([H])C[C@]1(O)[C@@H](OC)[C@H](O)[C@]2(O)C1[C@H](OC)[C@@]2([H])C33C1N(CC)C[C@]2(COC)[C@H](O)C[C@@H]3OC INCHI=InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1 INCHIAUX=SQMGCPHFHQGPIF-IULQPODNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936981 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936981 SCANS=3200 45.033199 39769.421875 56.049099 93865.75 58.0648 440062.28125 71.048798 31964.279297 72.080399 25221.179688 75.043701 73065.09375 79.053802 33924.289062 81.033096 20716.929688 84.080399 45872.550781 85.028 109131.40625 87.043602 51185.359375 88.075302 35995.988281 91.053902 38146.050781 95.048698 40981.511719 96.080299 28873.960938 97.028 23932.300781 98.096001 21070.960938 102.091003 28354.240234 105.069504 49006.269531 107.048798 36759.75 108.080399 78214.632812 109.0644 49962.46875 111.043701 20690.289062 112.075302 21694.820312 117.069504 44517.53125 121.064499 38216.058594 122.096001 64790.058594 123.043701 23666.580078 125.022903 121799.9375 129.069504 102810.09375 131.085205 48577.828125 133.064407 20973.509766 135.080093 29087.619141 137.059402 20040.990234 138.091003 32384.029297 141.069504 63963.660156 143.085205 59651.660156 145.064499 37005.300781 146.0961 21253.470703 147.080093 28300.929688 152.106705 99176.039062 153.069504 32578.740234 155.085205 107615.101562 157.064499 26943.339844 157.100906 31289.339844 158.096207 26770.160156 159.080093 57342.941406 161.095795 23429.990234 165.069702 35147.839844 167.085297 85446.289062 169.064499 27194.009766 169.100906 49973.28125 171.080093 48235.050781 172.111801 44099.828125 173.095795 35323.929688 179.085297 73402.976562 181.100906 72313.742188 182.117294 44936.53125 183.0802 42257.269531 184.111801 34230.03125 185.095901 61115.648438 185.119003 19744.230469 186.127396 36112.75 187.111496 37940.308594 190.122299 37428.851562 191.085297 39366.878906 193.100998 59506.089844 195.080093 52873.78125 195.116501 30945.789062 197.095795 48599.671875 198.127502 25701.679688 199.111603 21753.0 203.085297 24760.339844 205.100998 77569.859375 207.080307 35493.808594 207.116699 36963.238281 209.095795 64285.019531 210.127594 19758.330078 211.111404 31134.990234 212.143204 27670.699219 217.100998 31581.220703 219.116806 22268.970703 221.095901 42605.980469 223.111603 48885.550781 225.090897 19889.179688 233.095993 49380.011719 235.111603 37361.421875 251.1064 28615.099609 392.207489 19791.960938 418.223602 37148.140625 450.249786 65295.671875 500.285889 29678.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013936982 PEPMASS=500.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C1(O)[C@H]2[C@@]3([H])C[C@]1(O)[C@@H](OC)[C@H](O)[C@]2(O)C1[C@H](OC)[C@@]2([H])C33C1N(CC)C[C@]2(COC)[C@H](O)C[C@@H]3OC INCHI=InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1 INCHIAUX=SQMGCPHFHQGPIF-IULQPODNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936982 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936982 SCANS=3201 45.033298 67561.84375 56.049198 102630.140625 58.0648 402376.75 67.053902 29618.759766 71.048798 35514.46875 75.043701 63210.359375 79.053902 64736.488281 81.033203 32625.220703 84.080498 51277.179688 85.028099 135096.59375 87.043701 60242.050781 88.075401 31653.289062 91.053902 94946.65625 95.048798 69539.390625 96.080399 34560.878906 97.028099 46934.839844 105.069603 92931.289062 107.048798 48489.078125 108.080498 99641.820312 109.064499 53723.46875 111.043701 32035.449219 115.054001 51551.601562 117.069603 74306.21875 121.064499 46562.339844 122.0961 76502.09375 125.023102 163455.890625 128.061798 60591.679688 129.069595 160532.234375 131.085297 63796.871094 133.064606 29789.240234 135.080307 30113.199219 138.091095 37347.769531 141.069595 113223.953125 142.077194 32431.789062 143.085297 76613.296875 145.064606 51614.960938 146.096207 38647.289062 147.080093 29178.509766 152.106796 85397.84375 153.069702 77428.15625 154.077301 38371.351562 155.085297 148946.6875 157.064499 36773.988281 157.101105 31964.519531 158.096207 49695.058594 159.0802 58846.738281 160.111801 28338.919922 165.069794 98959.679688 166.077301 59064.460938 167.085297 129665.382812 169.064606 37017.121094 169.100998 50689.230469 171.0802 58538.429688 172.111801 65772.390625 173.095901 30032.210938 178.077499 63643.5 179.085297 122330.148438 181.100998 69474.953125 183.0802 47268.078125 184.111801 50111.238281 185.095901 54835.308594 186.127502 37310.289062 190.077606 43023.390625 190.122498 53131.019531 191.085403 61267.691406 192.092896 35909.660156 193.100998 63987.988281 195.0802 53859.371094 197.095901 44177.640625 198.127502 30798.640625 202.077698 37802.941406 203.085297 44705.761719 205.101105 67287.21875 207.080399 40708.339844 209.095795 49226.738281 221.095901 34013.691406 233.095901 31600.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013936983 PEPMASS=500.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C1(O)[C@H]2[C@@]3([H])C[C@]1(O)[C@@H](OC)[C@H](O)[C@]2(O)C1[C@H](OC)[C@@]2([H])C33C1N(CC)C[C@]2(COC)[C@H](O)C[C@@H]3OC INCHI=InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1 INCHIAUX=SQMGCPHFHQGPIF-IULQPODNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936983 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936983 SCANS=3202 45.033199 71009.007812 55.017502 30803.820312 56.049099 85823.171875 58.0648 290204.875 67.053902 39682.320312 71.048798 29168.759766 75.043701 39917.429688 79.053802 93485.4375 81.033096 30362.669922 84.080399 37767.03125 85.028 111462.828125 87.043701 45895.28125 91.053902 161171.578125 94.064697 35471.148438 95.048798 101347.789062 96.080399 29000.849609 97.028 65525.449219 103.053902 45404.078125 105.069504 106749.203125 107.048798 46125.859375 108.080399 96899.070312 109.064499 43120.550781 111.043701 30541.919922 115.053902 114799.992188 117.069603 88700.328125 121.064499 40267.449219 122.0961 56382.550781 125.023003 140851.703125 128.061798 145520.015625 129.069504 194718.546875 131.085205 55663.578125 134.0961 28977.019531 141.069595 159897.0625 142.077194 54216.429688 143.085205 65575.40625 145.064499 66643.710938 146.096207 44313.101562 152.061798 58191.621094 152.106796 64834.789062 153.069595 125554.492188 154.077301 60915.578125 155.085297 133855.015625 157.064499 37033.109375 158.096207 71703.328125 159.0802 43243.070312 160.111801 33373.359375 165.069702 183949.8125 166.077194 84704.453125 167.085297 120935.359375 169.064606 44753.578125 169.100998 30030.830078 171.0802 44929.421875 172.111893 62201.191406 178.077606 121012.070312 179.085297 135449.546875 181.064606 38214.921875 181.101105 40738.53125 183.080093 34477.109375 184.112 51700.601562 186.127502 28953.330078 189.069901 31481.820312 190.077606 57324.21875 190.122498 44861.921875 191.085403 70094.078125 192.093002 38225.199219 193.100998 35490.421875 195.0802 44524.589844 198.127594 28926.660156 202.077698 49979.101562 203.085297 54057.960938 205.101105 41123.578125 207.080399 29467.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013936984 PEPMASS=500.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Aconine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C1(O)[C@H]2[C@@]3([H])C[C@]1(O)[C@@H](OC)[C@H](O)[C@]2(O)C1[C@H](OC)[C@@]2([H])C33C1N(CC)C[C@]2(COC)[C@H](O)C[C@@H]3OC INCHI=InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1 INCHIAUX=SQMGCPHFHQGPIF-IULQPODNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936984 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936984 SCANS=3203 91.053902 111001.710938 125.023003 111096.507812 128.061707 120927.171875 129.069504 146175.0 141.069595 127039.84375 155.085205 113364.898438 165.069595 154276.90625 167.085205 100517.296875 178.077393 105305.023438 179.085098 107412.648438 418.22229 174909.0625 450.248505 663608.3125 468.259186 251212.328125 500.285187 3593370.5 501.288391 416756.375 END IONS BEGIN IONS TITLE=CCMSLIB00013936985 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconitine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)(C4[C@H](OC)[C@@]5([H])C11C4N(CC)C[C@]5(COC)[C@H](O)C[C@@H]1OC)[C@H]2[C@]3([H])OC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28+,29+,31+,32-,33?,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-DXTQYEHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936985 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936985 SCANS=3204 40.596901 2959.709961 40.9091 2382.419922 41.552799 3424.620117 43.826698 3491.25 47.762699 3761.540039 48.220001 2665.669922 48.560902 3817.780029 49.1581 3212.280029 50.7617 3521.560059 52.916199 13827.780273 52.917599 24122.589844 52.918598 23334.640625 52.919899 11297.070312 53.4207 2603.169922 56.1436 3585.090088 58.0298 2683.550049 58.194901 3484.580078 63.5695 3082.709961 64.251503 2757.040039 75.951599 2529.919922 77.7183 3736.439941 81.358803 2766.669922 81.800697 2333.649902 85.908699 3078.26001 86.725197 2547.48999 87.515602 2578.01001 89.843903 3346.0 94.604103 2269.76001 118.420898 3389.919922 124.597 2692.850098 153.546494 2681.600098 154.662003 8128.740234 154.678299 3243.949951 177.003998 2493.27002 274.261414 2278.100098 274.358002 2469.820068 400.510712 4609.399902 419.213593 3811.600098 503.269287 2710.929932 511.664215 4743.450195 638.767883 3879.340088 646.321106 619683.125 647.324402 87294.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013936986 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconitine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)(C4[C@H](OC)[C@@]5([H])C11C4N(CC)C[C@]5(COC)[C@H](O)C[C@@H]1OC)[C@H]2[C@]3([H])OC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28+,29+,31+,32-,33?,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-DXTQYEHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936986 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936986 SCANS=3205 52.917 8504.179688 52.918301 6008.589844 52.9203 5525.549805 58.0648 9340.290039 105.032997 35935.941406 134.140106 1553.660034 142.121796 2082.530029 154.660904 3702.189941 368.18631 9019.860352 526.28009 5937.810059 554.275024 6470.560059 586.30127 56628.46875 587.302185 4044.27002 646.322205 38237.5 647.322021 2851.889893 END IONS BEGIN IONS TITLE=CCMSLIB00013936987 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconitine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)(C4[C@H](OC)[C@@]5([H])C11C4N(CC)C[C@]5(COC)[C@H](O)C[C@@H]1OC)[C@H]2[C@]3([H])OC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28+,29+,31+,32-,33?,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-DXTQYEHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936987 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936987 SCANS=3206 52.918201 18400.230469 58.064701 135310.546875 75.043602 43611.78125 85.027901 14182.530273 95.048599 34691.789062 105.032997 1013206.1875 106.0364 23952.060547 108.080299 22552.160156 109.064301 25089.349609 110.095901 38333.660156 111.080002 73968.1875 117.069397 15611.900391 121.064301 14204.839844 122.095901 16149.070312 129.069397 21698.960938 131.085007 18079.560547 137.059204 23198.640625 140.106506 25916.730469 141.0905 21599.019531 142.122101 49181.339844 147.043594 12171.19043 147.080002 13320.959961 152.106598 41352.859375 159.079895 16916.769531 174.090897 44196.671875 179.085007 11774.240234 186.127304 13770.110352 188.070297 13543.259766 193.100906 12559.169922 205.100998 25240.830078 209.095703 13391.099609 217.101196 14454.389648 218.153595 43598.820312 221.095596 13330.820312 223.111206 12949.490234 233.095703 27933.650391 235.111496 18824.060547 251.106293 14812.730469 259.096191 21295.550781 261.089905 16199.290039 263.106201 13772.879883 265.122101 12066.719727 293.116913 12510.929688 340.190796 13469.860352 350.174896 13459.889648 354.205902 13473.540039 368.185486 150191.9375 369.189392 12721.429688 372.216888 18327.820312 404.243103 31002.789062 494.253296 13672.730469 526.279724 22821.560547 554.275024 14658.879883 586.30072 22387.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013936988 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconitine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)(C4[C@H](OC)[C@@]5([H])C11C4N(CC)C[C@]5(COC)[C@H](O)C[C@@H]1OC)[C@H]2[C@]3([H])OC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28+,29+,31+,32-,33?,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-DXTQYEHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936988 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936988 SCANS=3207 45.033199 27858.039062 52.917198 18757.449219 52.9189 17901.689453 56.049099 29889.810547 58.0648 161252.421875 71.048698 22199.050781 75.043602 54923.761719 77.0382 73055.960938 79.053802 24334.679688 85.028 29373.830078 91.053802 38423.449219 95.048698 215729.390625 105.033096 2026477.25 105.0457 24072.589844 105.069397 28570.460938 106.036499 57186.398438 108.080399 46664.121094 109.0644 40858.761719 110.096001 47433.660156 111.080002 87127.867188 112.075203 18006.890625 117.069504 55599.808594 121.0644 24248.960938 122.096001 41895.390625 129.069504 60144.589844 131.085205 48012.398438 134.0961 21881.150391 135.080093 17711.449219 137.059296 21492.060547 140.106598 22399.619141 141.069504 26634.140625 143.085098 20367.869141 145.064499 18071.849609 146.095993 20545.310547 147.043701 34949.710938 147.080093 25829.359375 152.106598 79986.898438 155.085098 24075.570312 158.0961 20971.369141 159.080093 23715.759766 160.111694 20687.169922 161.095901 17904.939453 162.091003 41927.441406 165.069702 22121.269531 167.085297 26992.919922 171.080093 19824.699219 172.111694 25556.140625 174.091095 67449.132812 178.122406 25627.880859 179.085205 31831.449219 184.111893 19222.5 186.127502 29487.210938 188.070297 38060.941406 190.122299 26819.279297 191.085297 25288.029297 193.100906 28413.730469 195.079895 17719.050781 202.122299 37793.429688 203.088394 19259.150391 205.100998 42664.480469 207.080307 18584.470703 207.116699 17631.109375 209.095703 21084.820312 216.138107 20622.220703 217.101105 17933.150391 218.153702 74890.257812 221.095993 19005.310547 233.095901 29611.830078 235.111496 18888.019531 251.106094 18820.789062 340.190613 23994.529297 368.185791 45556.441406 372.217712 18646.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013936989 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconitine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)(C4[C@H](OC)[C@@]5([H])C11C4N(CC)C[C@]5(COC)[C@H](O)C[C@@H]1OC)[C@H]2[C@]3([H])OC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28+,29+,31+,32-,33?,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-DXTQYEHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936989 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936989 SCANS=3208 45.033199 36121.730469 51.022701 38002.988281 52.9193 18781.849609 56.049099 35561.648438 58.0648 118293.046875 71.048698 18064.419922 75.043701 34968.800781 77.0382 177577.859375 79.053802 47229.648438 81.069504 18203.119141 82.064697 23243.390625 85.028 26068.679688 91.053802 85522.007812 95.048698 546906.0 105.033096 1809545.625 105.045097 96735.75 105.069504 44912.988281 106.036499 48789.988281 107.048698 24078.740234 108.080399 54103.640625 109.0644 31560.259766 110.0961 28612.080078 111.080002 45922.339844 112.075401 18498.699219 115.053802 35051.589844 117.069504 76359.640625 121.0644 24843.630859 122.096001 43836.859375 128.061707 37672.199219 129.069504 82596.320312 131.085205 56844.199219 133.028 18776.660156 134.0961 36902.351562 141.069504 41115.910156 143.085205 21545.990234 145.064499 23434.509766 146.035797 23982.490234 146.095993 30762.560547 147.043701 33329.96875 148.111694 21894.240234 152.106598 67527.867188 153.069504 30234.890625 155.085098 27422.339844 158.0961 33998.851562 159.080093 18575.380859 160.111694 33332.769531 162.091095 45638.371094 165.069702 45886.921875 167.085205 34596.769531 172.111801 33062.96875 174.091095 44036.828125 178.077393 33872.460938 178.122299 32491.269531 179.085098 45574.75 184.111801 24938.710938 186.127396 26138.630859 188.070297 26855.5 190.078003 26714.560547 190.122299 22037.75 191.085205 34364.808594 193.100998 22802.609375 195.080093 19372.859375 202.077805 25860.009766 202.122299 49178.789062 203.085693 27661.980469 205.100906 33222.828125 207.0802 19960.519531 218.153595 33495.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013936990 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aconitine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)(C4[C@H](OC)[C@@]5([H])C11C4N(CC)C[C@]5(COC)[C@H](O)C[C@@H]1OC)[C@H]2[C@]3([H])OC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28+,29+,31+,32-,33?,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-DXTQYEHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936990 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936990 SCANS=3209 45.033199 32418.589844 51.022598 77329.851562 52.9174 22656.529297 56.049099 28622.800781 58.0648 77049.578125 77.0382 274220.8125 79.053802 56432.980469 82.064697 21646.259766 85.028 21072.820312 91.053802 129843.390625 94.064796 24621.669922 95.048698 844702.625 103.053802 26390.720703 105.033096 1166194.875 105.044403 145616.984375 105.069504 46922.789062 106.036499 30720.5 106.064697 28221.449219 107.048798 23944.910156 108.080399 45953.230469 115.053802 64987.050781 117.0569 19812.939453 117.069504 63898.058594 118.064697 22743.519531 121.0644 19500.029297 121.088203 22791.980469 122.096001 33008.140625 128.061707 67623.226562 129.069397 73972.671875 131.085205 34609.179688 132.080307 19880.869141 134.0961 34600.679688 141.069504 51746.378906 145.064499 28842.519531 146.095993 33932.820312 147.043701 23907.980469 147.103699 19341.730469 148.111694 22152.039062 152.061707 25455.039062 152.106705 40812.371094 153.069504 42957.539062 155.085205 23677.519531 158.0961 37891.941406 160.111694 30838.929688 162.091003 22196.869141 165.069595 75270.40625 166.076996 27773.070312 167.085205 31567.990234 172.111801 32206.779297 174.091095 19886.810547 178.077393 56253.800781 178.122406 28500.990234 179.085098 44845.519531 184.111893 26033.039062 189.070007 22464.259766 190.077499 36013.449219 191.085297 38434.199219 202.077606 35995.589844 202.122406 35026.441406 203.085297 30434.560547 END IONS BEGIN IONS TITLE=CCMSLIB00013936991 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Aconitine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)(C4[C@H](OC)[C@@]5([H])C11C4N(CC)C[C@]5(COC)[C@H](O)C[C@@H]1OC)[C@H]2[C@]3([H])OC(=O)C1=CC=CC=C1 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28+,29+,31+,32-,33?,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-DXTQYEHCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936991 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936991 SCANS=3210 77.038101 216255.453125 95.048599 303027.09375 105.032997 1697898.375 368.185486 452938.125 404.242889 137894.546875 494.253693 135150.296875 522.248596 102373.820312 526.279785 353608.65625 536.264099 154426.15625 554.27417 342831.6875 586.300415 1881123.625 587.304077 257725.90625 646.321411 3179037.75 647.325073 490547.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013936992 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="9,10-Dihydrolysergol_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1 INCHIAUX=UFKTZIXVYHGAES-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936992 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936992 SCANS=3211 44.049099 253444.515625 70.064598 51143.589844 82.064598 55571.949219 100.075104 64202.648438 114.090797 64062.171875 128.061493 58027.230469 129.069305 98429.28125 130.064606 268968.03125 141.069305 61089.21875 143.085007 111079.851562 153.069305 82820.5625 154.064606 647183.0 155.072296 230058.515625 155.085403 84099.992188 156.0802 125913.09375 165.069397 227696.796875 166.077301 76414.046875 167.072403 707571.1875 168.0802 318364.875 170.095901 205877.6875 179.085007 90596.773438 180.0802 245446.109375 181.087906 70446.65625 182.095901 457063.125 192.080307 274315.15625 193.088104 299460.25 194.095901 44901.070312 196.111603 37796.820312 208.111496 186658.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013936993 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="9,10-Dihydrolysergol_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1 INCHIAUX=UFKTZIXVYHGAES-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936993 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936993 SCANS=3212 40.322399 804.090027 40.331402 748.23999 40.852901 3134.110107 40.998299 782.609985 41.736599 773.880005 42.424801 1778.430054 42.491901 767.619995 42.604599 790.530029 43.089298 1012.830017 43.452599 779.950012 43.615101 837.950012 43.728001 899.469971 44.048 1203.079956 44.0499 2091.530029 46.083 3742.949951 46.876999 799.919983 47.368698 840.48999 47.518398 771.01001 49.050999 1422.900024 50.283401 803.099976 52.917198 1449.130005 52.917801 14828.099609 52.918701 15776.0 52.919998 5985.47998 52.921101 964.159973 53.0947 894.690002 55.018101 791.289978 55.776001 3020.320068 56.270901 1751.890015 56.360901 2100.879883 56.517799 847.25 59.3806 883.26001 60.323601 767.280029 60.890598 820.679993 61.5401 786.140015 62.633701 1478.030029 63.410702 3129.23999 64.459297 911.380005 69.557198 762.289978 73.533798 971.47998 80.836403 818.289978 80.928902 4081.879883 82.047897 748.73999 82.6968 786.659973 83.913902 1781.560059 84.108299 869.02002 86.467697 770.380005 86.597298 798.890015 86.781998 724.390015 87.886902 833.150024 88.680199 790.380005 91.436401 729.26001 94.244003 872.22998 98.190102 859.5 99.213699 758.049988 107.745796 3046.189941 108.172203 758.640015 111.595703 742.690002 114.173401 1810.790039 115.368301 949.429993 116.8601 758.440002 122.386902 998.590027 130.065094 835.400024 137.175705 1389.589966 138.441498 910.5 140.135406 969.609985 140.889099 4528.390137 152.946198 3303.23999 154.065506 7391.379883 154.662506 911.809998 158.724594 880.909973 158.9095 1609.839966 167.072906 1458.839966 170.095795 2084.27002 179.538696 1499.23999 182.095901 3244.580078 187.802399 2525.02002 194.257004 1794.040039 197.992599 14051.870117 208.111603 37285.550781 228.042603 945.450012 228.104904 802.440002 228.201904 897.619995 231.123001 3325.23999 233.860397 1499.97998 247.665802 934.960022 256.151886 21145.390625 257.164612 15912483.0 258.191589 8166.890137 END IONS BEGIN IONS TITLE=CCMSLIB00013936994 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="9,10-Dihydrolysergol_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1 INCHIAUX=UFKTZIXVYHGAES-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936994 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936994 SCANS=3213 40.094501 869.01001 41.0051 810.840027 41.181499 891.890015 42.6031 797.5 42.6231 777.070007 42.890999 967.380005 43.3601 818.460022 44.049099 51097.191406 44.0494 76687.851562 44.051102 1047.560059 44.051498 2515.0 44.197399 748.190002 44.291901 791.090027 46.284698 861.200012 46.730701 800.130005 47.870098 966.349976 48.197899 846.580017 48.477901 825.400024 49.244099 821.27002 49.6926 815.0 50.578899 756.98999 52.169601 886.25 52.9174 2750.169922 52.917999 2678.840088 52.918701 2249.169922 52.9193 1942.209961 52.919899 2924.800049 52.9207 2514.080078 53.960499 908.359985 54.536598 789.469971 55.085899 797.080017 55.116402 742.809998 55.422199 840.099976 55.857201 838.570007 56.130402 927.780029 57.0471 898.080017 60.422699 767.710022 60.678799 741.0 67.9533 885.219971 68.701698 761.969971 68.925598 812.0 69.263397 886.950012 69.622002 913.440002 70.064796 27684.240234 71.048798 929.690002 72.080704 1964.22998 72.424202 831.5 73.520103 795.690002 73.811203 885.5 75.446999 973.219971 78.467697 1076.329956 78.965401 874.47998 80.331497 962.900024 82.065002 6089.77002 84.080498 69523.476562 84.264999 784.570007 86.9245 840.400024 87.1287 832.25 87.977402 841.619995 88.075798 911.030029 93.212303 888.299988 95.419701 886.549988 95.988098 836.210022 99.574303 855.590027 99.881599 779.909973 100.068604 1111.810059 100.075401 141586.1875 100.082802 4111.169922 104.909302 914.659973 107.565102 957.77002 108.506599 724.969971 109.3815 965.469971 112.753899 864.940002 114.091003 141646.3125 114.099602 4183.75 116.7043 865.299988 117.646599 799.51001 117.684898 1126.319946 117.809998 844.400024 121.6772 942.880005 128.395996 809.200012 129.069199 829.419983 129.287903 881.23999 130.055099 2493.189941 130.064896 177437.984375 130.617004 1019.440002 131.073303 859.869995 140.659607 1006.609985 143.085098 4997.299805 144.080704 18506.650391 147.580597 833.049988 154.064896 186577.359375 154.078598 1168.069946 154.663605 1211.719971 155.072693 48308.199219 155.085495 2860.77002 156.080505 116313.0 157.999207 805.429993 159.392593 954.840027 160.463501 983.799988 165.069702 15078.429688 165.269806 902.940002 167.072693 130410.0625 167.088806 1274.589966 168.080505 186597.0 169.088501 3780.639893 170.060699 2348.77002 170.0961 333303.90625 173.233704 977.690002 179.085205 44687.949219 180.080597 107496.34375 180.096893 2719.699951 181.100998 36916.070312 182.0793 1126.400024 182.096207 489155.15625 183.104004 1196.48999 184.0755 66037.171875 184.112503 9093.959961 191.085403 7004.459961 192.080597 17123.109375 192.910507 808.25 193.088394 151899.3125 194.098206 1108.300049 195.104294 2431.550049 196.111801 196463.296875 197.992706 24129.289062 198.127396 36160.761719 199.516006 967.119995 206.0961 12839.429688 207.104095 8846.05957 208.111893 1273333.375 210.127396 3699.97998 220.179306 851.539978 224.720306 1026.339966 226.122498 104828.757812 239.154602 16108.759766 255.1492 9237.879883 256.14151 3340.860107 256.155487 5776.5 257.164703 8627804.0 258.187805 5250.319824 258.196899 1618.0 258.21109 1201.170044 258.872009 844.309998 END IONS BEGIN IONS TITLE=CCMSLIB00013936995 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="9,10-Dihydrolysergol_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1 INCHIAUX=UFKTZIXVYHGAES-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936995 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936995 SCANS=3214 40.6539 659.25 41.0383 994.619995 41.136902 731.280029 41.3638 791.599976 41.644001 705.969971 41.6833 696.01001 42.033501 20246.279297 42.035301 1483.410034 42.151001 749.710022 42.168098 706.559998 43.523998 700.890015 43.596802 739.97998 43.7626 790.869995 43.8531 754.530029 43.900101 714.0 44.049099 534620.875 44.051399 30829.470703 44.052399 5073.049805 45.1455 711.119995 45.671799 702.890015 49.848801 756.169983 49.857601 728.469971 50.2472 793.190002 52.322498 705.22998 52.730801 662.02002 52.917099 3888.419922 52.917999 4849.890137 52.918598 1995.859985 52.919102 5057.890137 52.919601 7439.939941 53.277401 671.0 55.053799 2619.969971 56.214699 840.98999 57.033298 3874.72998 57.313301 769.570007 59.3494 786.97998 59.5373 808.72998 59.767899 887.580017 61.882702 711.72998 63.464901 694.890015 64.368103 699.960022 64.453598 682.650024 64.9907 806.200012 65.311798 797.650024 65.388802 731.25 67.053902 1879.219971 70.064598 112169.382812 70.342598 703.590027 71.048698 13417.150391 71.053001 954.77002 71.993401 671.210022 72.080299 44448.980469 73.463097 785.359985 75.923698 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2722.409912 139.777603 817.390015 141.069305 22556.050781 142.064606 12919.769531 142.076706 1307.420044 143.073898 6484.970215 143.085007 141557.484375 144.069702 858.26001 144.0802 74509.96875 145.064102 1162.599976 146.808502 966.780029 147.788803 761.059998 152.061905 1060.73999 153.057999 858.169983 153.069305 52104.691406 154.064606 893075.3125 154.077301 927.780029 155.057693 1333.579956 155.072296 368505.375 155.085403 70904.523438 156.0802 400591.625 157.064804 3061.129883 157.088593 849.849976 158.059204 5940.759766 158.095993 10753.929688 164.005295 811.570007 165.069397 202677.859375 166.064896 4276.430176 166.077301 82763.101562 167.059601 942.900024 167.072403 774869.8125 167.087708 5953.220215 168.0802 706166.0 168.096603 744.48999 169.087997 40633.660156 169.101807 7306.359863 169.998001 5120.870117 170.060501 8997.679688 170.095901 969383.125 171.067596 6177.180176 172.0755 8486.19043 176.782501 932.820007 179.069504 1331.939941 179.085007 207662.625 179.595901 1095.969971 180.0802 507885.5625 180.096298 2457.620117 181.087296 44179.320312 181.1008 167090.75 182.095901 1790833.5 182.114304 2954.669922 183.103897 20332.839844 184.0578 1551.449951 184.075195 125180.65625 184.111694 26300.160156 185.082703 2136.110107 185.107895 1112.660034 191.085205 37632.941406 192.080307 242679.21875 193.069107 1531.780029 193.088104 759444.4375 194.095901 33334.0 195.103806 43206.160156 196.111603 332018.125 196.133698 1360.76001 197.106094 7538.149902 197.992401 9282.450195 198.090805 2510.389893 198.127197 52148.621094 206.095993 68897.6875 207.103806 61710.300781 208.111496 1841108.125 210.127899 7011.080078 211.099197 4831.569824 211.121399 1372.73999 212.534393 893.640015 224.1306 3301.76001 226.122192 99166.3125 236.736801 966.27002 239.153702 7756.540039 240.125793 3514.060059 242.140305 5357.970215 245.4841 1128.790039 255.148804 10991.339844 257.164398 1560442.75 261.281891 783.200012 262.82959 807.409973 END IONS BEGIN IONS TITLE=CCMSLIB00013936996 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="9,10-Dihydrolysergol_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1 INCHIAUX=UFKTZIXVYHGAES-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936996 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936996 SCANS=3215 41.0383 19556.490234 41.040199 1518.72998 42.033501 85730.632812 43.017601 716.900024 43.054001 2017.380005 43.269299 1011.23999 44.049099 659541.8125 44.051399 42538.550781 44.052502 3494.909912 44.129101 803.460022 46.615898 874.280029 46.657902 751.26001 46.920799 842.190002 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167.088806 2199.399902 168.080093 578352.3125 168.094803 5451.810059 169.063507 8586.389648 169.076401 5956.839844 169.088196 39754.128906 169.940796 1130.689941 170.059692 9722.769531 170.095795 137567.90625 171.079697 7873.52002 178.062698 7329.97998 178.077301 45722.359375 179.070297 5393.930176 179.085007 184260.1875 180.0802 602742.25 181.070206 1094.369995 181.087997 242307.9375 181.104797 3009.969971 182.0793 2891.47998 182.095901 334012.3125 182.1129 2250.100098 183.066895 7072.75 183.091003 11739.019531 184.075302 16265.919922 188.960907 857.640015 189.069595 13687.94043 190.077805 10465.55957 191.072403 95166.03125 191.086395 2219.149902 192.080307 956948.125 192.100494 2200.280029 193.088104 391659.25 193.105499 4537.5 194.095901 164401.625 194.115707 903.51001 195.104004 10160.799805 196.111298 10664.790039 197.107498 2120.080078 204.080704 5858.089844 205.088303 1325.22998 206.095901 78973.320312 207.103699 35040.050781 208.111496 56250.730469 209.106903 1145.189941 213.6987 996.890015 223.123093 6350.899902 233.263397 1090.680054 236.070801 929.940002 236.423599 885.02002 247.795303 788.97998 253.815308 887.570007 255.700302 889.25 255.883606 883.869995 257.131714 902.900024 259.104797 821.289978 267.021393 870.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013936997 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="9,10-Dihydrolysergol_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1 INCHIAUX=UFKTZIXVYHGAES-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936997 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936997 SCANS=3216 40.1278 950.47998 41.0383 30679.529297 42.033501 101485.640625 42.035702 1900.22998 42.142799 1012.22998 42.337002 877.090027 43.017601 1141.290039 43.522202 854.01001 43.959301 868.23999 44.049099 631807.375 44.051399 41604.070312 44.052399 2931.429932 44.367802 980.109985 45.672699 904.109985 45.818901 976.690002 47.631199 1026.839966 47.730999 856.030029 48.2757 1148.449951 49.739399 818.059998 50.015099 1077.5 50.3498 1091.130005 50.768799 1041.839966 51.022701 1026.780029 52.9174 10001.879883 52.918098 4136.919922 52.918598 2338.120117 52.9198 12674.049805 53.0382 3055.840088 53.169701 882.75 54.033501 11689.889648 54.139198 810.059998 55.053799 11786.730469 55.683498 953.440002 56.049 19476.369141 56.557701 879.109985 57.033001 4122.990234 57.0569 2062.879883 59.0228 969.76001 59.117401 1032.709961 59.822399 1197.359985 60.112202 921.26001 60.3311 849.76001 61.111599 883.140015 62.416698 928.960022 63.0228 2651.449951 63.346298 946.929993 63.857101 846.349976 65.0382 9970.709961 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115.062599 4302.569824 116.048798 4314.160156 116.061501 21852.320312 117.0494 863.030029 117.056702 136845.3125 117.069099 27477.429688 118.063599 1035.619995 119.048203 1010.789978 123.254898 915.059998 123.269699 1042.050049 126.045799 21565.519531 126.946701 965.929993 127.053596 275820.53125 128.050903 5057.339844 128.061401 706559.5 128.072693 2076.050049 129.059204 3135.840088 129.069305 331663.375 129.080994 2122.870117 130.054398 2895.300049 130.064499 543493.1875 130.075394 3113.939941 130.1465 1243.849976 131.072495 5810.680176 139.053604 236266.921875 139.066193 5104.160156 140.050507 6225.299805 140.061493 493572.71875 140.072906 935.599976 141.057495 2710.27002 141.069305 484697.9375 142.064606 33161.570312 142.077194 33408.601562 142.986496 4500.470215 143.072296 88180.546875 143.085098 51459.980469 144.0802 59706.449219 145.064194 669271.5 146.059494 8848.740234 151.053802 7946.859863 152.048004 1980.349976 152.061401 365274.9375 153.057602 24142.029297 153.069305 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1799.430054 192.358597 954.059998 193.087997 147162.046875 194.095795 111648.492188 196.109695 1263.300049 204.080307 11286.219727 205.087296 3914.939941 206.095901 55167.460938 207.104797 7051.919922 229.936203 1061.719971 239.514496 1006.719971 247.789505 999.630005 END IONS BEGIN IONS TITLE=CCMSLIB00013936998 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="9,10-Dihydrolysergol_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]1(CO)CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1 INCHIAUX=UFKTZIXVYHGAES-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936998 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936998 SCANS=3217 45.218498 831.890015 45.553699 945.429993 46.458 846.799988 47.298599 974.109985 49.2729 1017.659973 50.015099 3639.649902 51.022598 35916.710938 52.909599 1004.080017 54.033501 9169.349609 55.054001 5959.5 56.049099 11330.80957 56.506001 979.809998 56.897701 912.640015 56.924801 955.02002 57.033199 3843.72998 60.0653 869.859985 60.315701 991.080017 60.9375 882.640015 61.131901 975.150024 62.014999 2151.280029 63.022701 12231.730469 63.635799 868.380005 64.041496 1168.76001 64.091499 1005.830017 64.992798 961.0 65.0382 23411.720703 67.041397 1307.199951 67.053802 1002.169983 67.887299 938.280029 68.049301 2051.050049 70.064697 93168.773438 71.0233 857.429993 71.048698 1071.430054 71.362701 843.159973 72.080299 51562.511719 73.610802 941.450012 75.022598 17695.519531 77.038101 117617.710938 77.046303 1070.930054 78.046097 7764.779785 78.342499 1132.400024 79.053902 7755.600098 80.049004 8738.389648 81.056801 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TITLE=CCMSLIB00013936999 PEPMASS=239.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Agroclavine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(C)=CC2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3 INCHIAUX=XJOOMMHNYOJWCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013936999 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013936999 SCANS=3218 168.080795 41348.148438 182.096405 74547.328125 183.091507 782563.6875 196.112 36417.339844 198.127701 199472.203125 208.112 505742.46875 210.127701 152358.484375 239.154297 8687519.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937000 PEPMASS=239.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Agroclavine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(C)=CC2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3 INCHIAUX=XJOOMMHNYOJWCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937000 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937000 SCANS=3219 42.033699 13313.709961 44.049301 26202.990234 45.033199 25503.900391 45.035198 469.48999 52.917599 2151.25 52.9189 2410.219971 52.919998 1923.390015 56.049198 10728.280273 58.064899 10575.650391 67.0541 795.26001 68.049301 1954.670044 69.069603 7864.819824 70.064903 17444.939453 72.080498 58248.058594 72.084999 469.200012 79.0541 1193.040039 80.049301 878.630005 81.069603 7148.790039 84.080498 39601.460938 86.096298 2564.379883 89.059303 17263.970703 91.054199 720.289978 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695.309998 183.0914 1106345.125 183.107407 905.159973 183.706894 553.059998 184.099197 137514.09375 184.112793 24242.279297 191.086197 2548.5 192.080597 13126.540039 193.088394 114822.78125 194.096405 6744.990234 195.104202 17247.789062 196.112 138597.203125 197.107101 42196.019531 197.126007 817.5 197.437302 543.929993 198.127502 915638.75 206.096405 23414.220703 207.104202 26262.130859 207.370499 484.670013 208.111893 1086246.5 209.107605 8366.780273 210.127502 323526.21875 211.123093 5636.379883 212.143204 11311.080078 222.127594 25274.150391 223.122803 8580.150391 224.130707 124623.75 237.138794 3498.5 238.146805 623.419983 238.241196 600.710022 239.154205 1385390.875 240.073502 580.969971 END IONS BEGIN IONS TITLE=CCMSLIB00013937001 PEPMASS=239.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Agroclavine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(C)=CC2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3 INCHIAUX=XJOOMMHNYOJWCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937001 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937001 SCANS=3220 41.0383 3368.330078 42.033501 54433.96875 42.035702 412.049988 43.017601 312.440002 44.049099 34930.070312 44.051399 1195.75 45.033199 27990.669922 45.035198 324.200012 52.918098 15053.950195 52.919601 9243.040039 55.054001 2510.600098 56.049099 18461.099609 58.064701 9364.0 65.0383 364.869995 67.053802 9383.469727 68.049103 5199.75 69.0326 315.869995 69.069397 11311.669922 70.064697 13533.650391 72.080299 60105.851562 77.038498 492.640015 79.053703 10169.429688 80.049004 9428.379883 81.0569 277.940002 81.069397 25589.560547 81.074402 526.97998 82.064697 2101.389893 83.059998 574.72998 84.080299 27364.019531 86.096199 382.190002 89.059303 499.959991 91.053802 4892.049805 93.056999 2348.379883 93.069397 4618.22998 94.064598 14211.080078 95.059998 1223.890015 96.080299 8130.049805 105.069298 1039.550049 106.064796 2463.75 106.6828 295.369995 107.072701 1573.849976 108.080299 25984.390625 108.257103 257.059998 109.088402 528.570007 110.0961 1878.449951 115.053802 17256.990234 117.0569 3003.929932 117.069603 1085.48999 118.064796 4116.509766 122.096001 2445.899902 126.047203 261.970001 127.0541 423.100006 128.061707 3647.449951 129.058807 1899.319946 129.069397 47015.859375 129.080307 528.309998 130.064697 116687.15625 131.072495 11354.490234 131.083694 2051.47998 132.080307 4506.089844 139.054703 1056.97998 141.057495 713.210022 141.069397 35926.308594 142.064606 63217.609375 142.077301 15222.480469 143.060898 904.469971 143.072403 30579.220703 143.085098 11788.830078 144.080307 78440.140625 145.087997 404.630005 146.096207 1616.280029 152.062103 1820.77002 153.057495 1870.579956 153.069504 13411.349609 154.064697 311314.4375 155.060806 17430.730469 155.072495 197099.125 155.085602 13348.400391 156.080307 212084.109375 156.093307 11147.379883 157.075806 526.119995 157.087997 38284.660156 157.101105 27566.320312 158.095795 18301.830078 159.079605 4258.189941 159.092606 1300.780029 165.069504 38962.578125 166.064499 13621.540039 166.077499 56419.730469 167.057602 283.109985 167.072601 406090.5625 168.080307 572195.875 169.087402 287280.375 169.103104 2833.189941 170.083298 108805.640625 170.096802 38622.671875 171.091202 27323.960938 171.116898 2170.280029 172.098602 2358.51001 172.112595 1663.099976 178.0634 973.26001 178.078598 1606.920044 179.070099 464.220001 179.085205 28689.269531 180.080795 113837.71875 181.092102 153204.203125 182.0961 329028.03125 183.094696 853237.0 184.098999 162458.625 190.077499 1381.780029 191.078995 11625.419922 192.061707 533.289978 192.080399 145114.078125 192.100098 619.280029 193.088196 363334.125 193.1082 292.459991 194.078796 528.48999 194.095993 29900.480469 195.103897 59867.230469 196.111694 145792.03125 197.108093 26241.660156 198.127304 528485.1875 206.075806 720.960022 206.0961 53073.28125 206.118393 967.0 207.104004 73197.242188 207.126602 742.51001 208.111694 489662.03125 209.106995 90016.210938 210.127304 104220.75 210.151901 348.390015 211.122894 4599.649902 212.143005 10928.679688 222.127106 6803.379883 223.122696 60553.738281 223.1474 464.940002 223.687103 280.220001 224.130493 152076.21875 237.138306 4506.279785 238.146698 994.75 239.154099 103217.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013937002 PEPMASS=239.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Agroclavine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(C)=CC2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3 INCHIAUX=XJOOMMHNYOJWCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937002 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937002 SCANS=3221 42.033501 96835.757812 72.080299 45257.53125 115.053802 93985.492188 129.069397 147777.4375 130.064697 126275.53125 141.069397 114241.679688 142.064697 74059.21875 143.072495 80612.460938 144.080307 104308.117188 154.064697 630005.75 155.059799 72460.210938 155.072601 152569.796875 156.080307 167902.9375 157.088104 45030.53125 165.069504 128057.953125 166.077499 85945.0 167.072601 609550.6875 168.0681 104950.25 168.080399 757004.9375 169.075195 75581.929688 169.088303 176515.4375 170.083298 67228.046875 180.080307 180831.53125 181.088303 163856.09375 182.0961 355943.21875 183.091003 321467.25 183.104706 179769.375 184.098999 42086.558594 192.080399 353583.0 193.088196 267254.28125 194.0961 59952.761719 196.111801 67977.242188 198.127304 75752.742188 206.0961 59116.5 207.104004 59870.539062 208.111694 79901.1875 209.106995 143269.1875 223.122604 74418.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937003 PEPMASS=239.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Agroclavine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(C)=CC2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3 INCHIAUX=XJOOMMHNYOJWCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937003 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937003 SCANS=3222 42.033501 112801.523438 115.053802 226087.265625 128.0616 93834.140625 129.069397 162140.578125 130.064697 130444.773438 140.061707 50123.96875 141.069397 191287.3125 142.064697 51154.371094 143.072495 107882.117188 144.080307 89060.460938 145.064301 59963.160156 153.069595 50603.96875 154.064697 793323.4375 155.059799 118192.8125 155.0728 67625.28125 156.080399 108168.953125 165.069504 247282.0625 166.064606 77735.429688 166.077896 49430.359375 167.072601 746012.375 168.067703 139017.203125 168.080399 770686.6875 169.0755 88089.523438 169.088806 49001.640625 180.080399 261170.328125 181.088303 139161.234375 182.0961 313915.03125 183.093201 215140.9375 191.072601 85323.070312 192.080399 376579.3125 193.088303 104217.890625 194.093796 66367.921875 206.096207 47388.300781 209.107101 61806.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013937004 PEPMASS=239.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Agroclavine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(C)=CC2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3 INCHIAUX=XJOOMMHNYOJWCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937004 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937004 SCANS=3223 42.033501 120756.0 95.048599 44858.648438 115.053703 414107.09375 117.056801 38531.570312 127.053802 68735.242188 128.0616 166206.015625 129.069397 106552.578125 130.064697 121953.273438 139.053802 92592.242188 140.0616 115742.148438 141.0569 82036.640625 141.069397 245364.796875 142.064606 45947.410156 143.072495 96037.132812 144.080307 53830.238281 145.064301 161699.40625 152.0616 86937.117188 153.069595 59538.140625 154.064697 725712.375 155.059799 132834.296875 156.080399 78089.546875 165.069504 339928.09375 166.064697 170985.15625 167.072495 841354.75 168.067398 120391.09375 168.080399 489840.78125 169.073303 69155.546875 178.071701 40457.570312 180.080307 292698.84375 181.087799 92618.820312 182.0961 149306.84375 183.0914 81032.539062 191.072601 158975.328125 192.080399 213199.875 193.082306 53449.589844 194.093399 41584.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013937005 PEPMASS=239.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Agroclavine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(C)=CC2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3 INCHIAUX=XJOOMMHNYOJWCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937005 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937005 SCANS=3224 95.048798 81496.703125 115.053902 379831.0625 127.054001 89245.6875 128.061798 109875.9375 129.069595 85334.117188 130.064896 105870.742188 139.054092 258129.25 140.049301 61625.828125 140.061905 79235.257812 141.069702 135949.9375 143.0728 63616.308594 144.080597 61053.800781 145.064606 130761.09375 152.061996 118859.53125 154.065002 520995.59375 155.060104 90657.15625 155.073105 86551.09375 156.080704 111252.351562 164.062103 60996.160156 165.069901 214249.1875 166.065002 154821.21875 167.072906 624107.375 168.067902 77105.398438 168.080795 513350.59375 169.088806 96628.09375 180.080795 202933.09375 181.089203 109882.109375 182.096603 213204.4375 183.095993 326096.28125 191.073105 78631.640625 192.080902 217651.15625 193.088806 158197.828125 198.127899 91884.328125 208.112396 89274.796875 209.107605 66708.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013937006 PEPMASS=576.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 INCHIAUX=YDOTUXAWKBPQJW-NSLWYYNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937006 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937006 SCANS=3225 44.178299 1019.23999 44.505402 1003.440002 47.181599 987.909973 51.486698 1007.799988 52.9174 19773.0 52.919201 19255.779297 52.9203 9877.610352 71.432701 972.039978 75.209801 985.570007 83.903 1018.22998 89.432701 991.530029 104.069199 983.090027 114.220802 1112.349976 115.900299 1041.290039 116.356697 969.25 121.977699 982.97998 136.544495 1323.02002 136.556305 1080.589966 149.103302 1210.140015 154.662399 3909.649902 154.679001 4211.890137 186.643494 1271.609985 208.075607 7834.029785 208.546707 1015.200012 223.122696 46336.101562 225.102097 15109.269531 251.118698 1491.420044 261.145111 1046.680054 261.668213 1195.890015 268.144287 265293.3125 269.148285 2309.199951 291.17041 17274.970703 305.128296 48954.769531 317.217712 1092.160034 348.17099 43277.578125 461.971405 1206.959961 558.308289 45322.199219 576.319092 106829.476562 577.323792 5908.799805 END IONS BEGIN IONS TITLE=CCMSLIB00013937007 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 INCHIAUX=YDOTUXAWKBPQJW-NSLWYYNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937007 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937007 SCANS=3226 70.064796 30432.160156 197.106995 56477.628906 208.0755 323953.6875 211.143799 18876.380859 223.122803 702589.1875 224.126404 19064.580078 225.102005 305055.4375 251.117798 46158.429688 261.138611 33133.96875 268.144409 810381.3125 269.1474 26697.060547 277.133698 20970.320312 291.170288 152106.421875 305.128601 247173.875 348.170898 94687.757812 END IONS BEGIN IONS TITLE=CCMSLIB00013937008 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 INCHIAUX=YDOTUXAWKBPQJW-NSLWYYNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937008 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937008 SCANS=3227 44.049198 80060.351562 70.064697 47885.589844 83.048698 32571.990234 152.070206 24730.910156 180.080307 107669.046875 181.133102 92337.828125 191.072601 41238.160156 192.080399 88119.8125 194.0961 24937.289062 197.106903 148624.3125 208.075302 877858.3125 208.097794 40397.710938 209.079605 27094.609375 209.128204 56353.71875 211.143707 48562.488281 221.107101 96737.007812 223.122696 1100795.25 224.127106 38901.609375 225.101898 443538.90625 237.102097 29736.699219 251.117706 23592.640625 261.138489 27337.890625 268.144287 210721.0625 277.133392 84244.476562 291.170105 37494.738281 305.12851 84324.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013937009 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 INCHIAUX=YDOTUXAWKBPQJW-NSLWYYNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937009 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937009 SCANS=3228 44.049301 121524.726562 70.064903 54814.761719 83.048897 36537.28125 153.138504 57476.730469 154.065002 24350.050781 167.0728 43964.378906 168.080597 35435.460938 178.065094 20644.0 180.080704 371473.6875 181.087601 33669.390625 181.133408 71435.960938 182.096405 47145.738281 190.065002 24377.849609 191.0728 91379.703125 192.080704 238480.421875 194.096405 67328.6875 197.1073 111003.507812 207.067902 74643.851562 207.091599 49263.769531 208.075607 984233.0625 208.099106 160285.265625 209.080399 34737.179688 211.144104 40711.109375 221.107407 166813.484375 223.123001 652189.25 224.128296 32623.550781 225.102203 173676.265625 277.133789 37171.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013937010 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 INCHIAUX=YDOTUXAWKBPQJW-NSLWYYNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937010 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937010 SCANS=3229 44.049301 127337.4375 70.064903 63604.609375 153.069702 46558.5 153.138397 58244.25 154.065002 39825.691406 167.0728 112784.0625 168.080505 43660.371094 178.065002 33624.109375 180.080597 563915.1875 181.087601 56623.121094 182.096497 57793.378906 190.065002 65524.96875 191.0728 221435.96875 192.080597 300534.40625 194.096298 74494.539062 197.107193 59677.628906 207.067795 232262.953125 207.091599 144635.0 208.075607 654603.3125 208.099197 189532.8125 221.1073 144795.3125 223.123001 236976.34375 225.102295 37562.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013937011 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 INCHIAUX=YDOTUXAWKBPQJW-NSLWYYNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937011 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937011 SCANS=3230 44.049099 126382.929688 70.064697 66187.242188 152.0616 27679.25 153.069397 161878.015625 153.138199 23304.699219 154.064697 55054.089844 165.069504 58953.691406 167.072495 193316.515625 168.080002 40320.089844 178.064697 42137.011719 179.072403 38187.96875 180.080307 553646.1875 181.064301 48539.878906 181.087402 53712.921875 182.083099 36507.921875 182.096497 36382.410156 190.064697 90686.039062 191.072601 346641.5 192.080307 255977.4375 193.074997 22846.660156 194.095993 57163.769531 197.106995 25016.519531 206.083603 26151.619141 207.067505 352015.625 207.091293 237960.03125 208.075195 293150.875 208.098907 107810.007812 220.099197 34528.53125 221.106995 95509.289062 223.122604 68719.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013937012 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="alpha-Ergocryptine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 INCHIAUX=YDOTUXAWKBPQJW-NSLWYYNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937012 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937012 SCANS=3231 153.069397 67099.367188 167.072495 107942.742188 180.080307 461293.8125 181.133102 67623.1875 190.064804 62428.980469 191.072601 247680.046875 192.080307 275668.625 194.095993 70090.492188 197.106903 145422.0 207.067505 254591.953125 207.0914 177611.859375 208.075302 1155371.75 208.098694 163998.890625 211.143799 49104.160156 221.107101 203929.953125 223.122604 1249929.25 224.127396 48934.519531 225.101898 473370.53125 251.117706 49649.210938 261.138397 49588.21875 268.144409 774900.875 277.133392 137004.734375 291.170288 177979.8125 305.128601 364971.3125 348.17099 165627.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013937013 PEPMASS=576.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Ergocryptine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])([C@@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1 INCHIAUX=YYWXOXLDOMRDHW-SDMXVIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937013 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937013 SCANS=3232 52.9174 14377.150391 52.9193 22106.189453 52.9203 2896.669922 133.085495 2441.219971 154.662292 4750.02002 208.0755 3724.429932 223.122604 22174.509766 225.101807 9847.530273 251.118607 1272.170044 268.144287 176029.65625 269.147491 4327.5 291.170593 15852.730469 305.12851 26670.220703 348.171204 22214.259766 558.307922 23654.820312 576.320618 47197.480469 577.319824 1813.650024 END IONS BEGIN IONS TITLE=CCMSLIB00013937014 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Ergocryptine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])([C@@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1 INCHIAUX=YYWXOXLDOMRDHW-SDMXVIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937014 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937014 SCANS=3233 70.064796 17837.470703 197.106903 33572.210938 208.075394 183750.859375 223.122696 374439.4375 225.101898 211414.6875 251.117706 24249.599609 261.138611 22650.269531 268.144287 608159.125 269.1474 20269.019531 291.170288 151843.203125 305.12851 154596.84375 348.170685 52451.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013937015 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Ergocryptine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])([C@@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1 INCHIAUX=YYWXOXLDOMRDHW-SDMXVIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937015 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937015 SCANS=3234 40.551399 292.380005 40.6446 300.589996 40.716202 263.109985 40.768398 258.890015 41.025398 244.789993 41.065701 265.970001 41.231899 247.509995 41.284698 284.670013 41.863899 262.01001 41.872299 276.570007 42.033501 329.25 42.2421 284.059998 42.334999 258.399994 42.4795 242.669998 42.583401 372.380005 42.612598 272.779999 43.241001 282.100006 43.3148 262.869995 43.320499 255.229996 43.4188 265.570007 43.928902 260.380005 43.9711 271.700012 44.047401 531.390015 44.049198 57229.980469 44.051399 1712.51001 44.752499 305.0 45.033199 2245.540039 45.234501 254.289993 45.2505 264.850006 45.372898 284.149994 45.386398 244.850006 45.661301 246.350006 46.710499 282.119995 46.7332 361.48999 47.080101 241.160004 47.149899 247.649994 47.3218 291.190002 47.763199 260.070007 47.915199 257.839996 48.547901 269.429993 48.675598 265.279999 48.8964 292.279999 49.327099 309.970001 49.6973 278.820007 49.841999 283.290009 50.118999 267.070007 50.264 254.520004 50.468399 276.899994 50.7104 278.459991 51.044201 274.23999 51.0527 247.830002 51.505699 281.970001 51.629501 248.649994 51.788399 303.290009 52.057201 299.279999 52.283401 260.269989 52.707401 323.779999 52.917599 15321.389648 52.9193 17411.230469 52.9202 3601.929932 53.0438 263.359985 54.421799 316.26001 54.534 283.470001 54.561199 319.179993 54.919201 280.709991 55.0541 714.73999 55.396 257.359985 55.542702 268.869995 55.559898 281.940002 55.904202 289.589996 56.180801 310.540009 56.697102 251.449997 57.1264 294.869995 57.150902 290.429993 60.232601 296.48999 60.355801 341.230011 60.539398 260.880005 60.9711 260.660004 61.1171 256.950012 61.321899 278.929993 61.3255 254.149994 61.365601 299.679993 62.688099 265.359985 64.471901 265.679993 64.747398 280.329987 64.7743 267.149994 65.005203 333.279999 65.047798 262.170013 65.073097 264.850006 65.121101 295.890015 65.272102 284.920013 65.511002 282.179993 65.973 252.25 66.582001 301.209991 67.222504 314.149994 67.656601 306.339996 67.922997 319.410004 69.7901 266.100006 70.064697 29626.960938 70.131699 304.25 70.797501 284.089996 71.309303 316.5 71.805702 309.660004 72.895401 323.579987 75.139297 283.420013 75.443497 304.859985 75.759201 292.179993 77.123398 251.850006 77.311501 337.089996 77.391098 271.829987 77.566101 285.559998 77.682503 321.170013 78.951103 278.660004 79.787804 282.429993 80.879997 300.859985 80.916496 338.519989 81.232101 278.269989 82.916496 316.799988 83.048698 32377.199219 83.209396 288.01001 83.316902 280.429993 84.384697 302.130005 85.057198 296.540009 85.262802 358.089996 85.522301 261.339996 85.766602 303.640015 86.096001 895.559998 86.391998 276.440002 86.740501 283.410004 87.011703 264.630005 87.671898 354.820007 88.203598 322.769989 88.379204 306.410004 88.742699 265.190002 89.059502 1083.849976 90.925301 273.140015 95.2323 314.839996 97.062798 295.200012 97.5224 320.910004 98.0392 306.079987 98.113297 282.399994 102.937401 320.51001 103.111504 328.019989 103.413597 291.23999 103.641098 304.160004 103.894997 286.359985 104.669998 296.279999 104.9944 309.429993 107.352203 289.859985 108.251099 277.959991 108.439697 278.48999 108.681503 282.290009 111.0616 307.429993 112.558601 305.690002 113.070602 5615.950195 115.743698 289.820007 115.964203 275.75 117.942001 313.160004 118.137497 284.070007 120.386299 300.109985 124.069099 335.660004 124.074898 376.369995 124.866096 260.679993 124.994904 362.320007 126.6502 308.529999 127.6371 272.600006 130.065094 1157.689941 130.144302 295.660004 131.058502 300.519989 131.776596 281.040009 133.499695 301.540009 136.815704 260.480011 137.240997 272.25 137.398804 342.690002 137.928696 342.130005 138.055298 346.529999 140.136093 284.980011 140.205902 299.190002 140.573898 284.480011 141.212204 286.440002 143.134293 278.119995 143.613205 269.200012 147.213806 305.619995 147.498993 329.019989 147.981903 303.769989 148.736298 399.230011 149.197601 302.779999 152.070206 14156.219727 152.261902 375.290009 153.065399 59767.25 153.079193 1028.069946 153.138199 5640.609863 153.816193 306.089996 154.065002 3337.850098 154.663605 593.349976 154.677399 957.039978 156.080002 562.140015 156.811295 285.880005 157.430496 357.0 159.060196 295.079987 162.2061 289.529999 162.723694 298.230011 164.572006 269.73999 166.078293 284.600006 167.072693 3406.719971 168.080307 12776.049805 170.613602 279.660004 172.4207 290.390015 173.343506 290.399994 175.299896 327.700012 176.048904 320.799988 176.267303 305.399994 178.065002 1714.01001 180.064102 480.809998 180.080307 75236.890625 180.153793 280.609985 181.085403 2073.409912 181.133102 76685.507812 182.095993 8788.389648 183.148895 307.309998 183.2379 314.380005 187.858902 283.209991 188.349106 300.630005 189.788696 330.200012 190.064896 1427.22998 190.470901 326.779999 191.072601 28551.349609 191.120804 283.779999 192.080399 55933.078125 193.087708 3290.050049 194.095993 15262.94043 195.048996 317.470001 195.649002 306.809998 197.085999 404.839996 197.106903 90611.476562 198.109497 798.150024 201.112503 298.929993 201.643402 288.619995 203.772507 283.320007 205.075607 1924.209961 206.059799 4156.680176 207.068207 4702.560059 207.0914 7357.779785 208.075302 562388.375 208.097595 25252.910156 209.079605 18130.820312 209.105804 2042.150024 209.128098 44866.179688 209.280304 325.130005 211.143799 31111.460938 211.166306 397.119995 215.693298 347.609985 217.364594 294.730011 219.184692 1642.369995 219.210693 277.100006 220.075607 2788.590088 220.099396 816.440002 221.106995 56356.480469 221.1315 1095.439941 222.113998 5291.660156 223.122604 665960.875 223.147202 683.590027 224.126999 26661.160156 225.101807 311640.65625 225.122498 2041.640015 226.105301 7376.919922 226.333099 313.720001 226.535797 289.529999 232.113205 461.320007 235.106903 435.040009 235.179794 407.119995 237.102097 23346.150391 237.9646 309.630005 241.779099 336.519989 242.851196 321.170013 244.111603 322.220001 244.462296 356.529999 249.102295 809.030029 249.137894 3558.600098 251.117798 14667.879883 253.120697 7032.919922 259.122498 5127.759766 261.138489 18101.539062 263.175598 1306.349976 267.136688 3159.820068 268.144287 153052.984375 269.054688 359.700012 269.147095 3514.939941 269.929688 307.5 272.756989 334.450012 276.441711 302.160004 277.133392 55212.121094 278.136902 877.219971 282.29541 351.730011 285.596497 282.540009 289.582489 285.399994 291.170105 39786.398438 292.523499 297.5 293.579193 308.51001 293.829895 329.660004 294.233887 314.670013 297.1185 297.390015 304.243286 293.380005 304.819397 356.369995 305.089905 484.420013 305.128387 52141.421875 305.163513 449.640015 306.132385 332.350006 308.731506 330.329987 310.093414 308.690002 312.019196 350.700012 320.176086 4246.990234 326.701904 319.01001 329.674408 304.519989 348.170288 3782.199951 350.549988 308.079987 355.560211 315.940002 357.45639 315.670013 358.132599 332.690002 362.142395 361.559998 362.7612 383.329987 374.864288 325.690002 377.738312 326.380005 379.661713 317.519989 381.676208 327.339996 393.07431 300.309998 393.769989 349.459991 393.919006 312.869995 411.649506 321.98999 420.419586 368.059998 421.176514 309.160004 424.981812 342.880005 430.603088 358.640015 433.672394 307.220001 451.130707 364.940002 456.326294 314.890015 457.705902 370.51001 467.213898 306.899994 471.287811 345.019989 474.188385 335.23999 476.415894 363.190002 490.907593 317.76001 492.400085 374.26001 498.517914 351.440002 503.988892 284.910004 510.510986 311.899994 517.580322 307.730011 519.217285 312.26001 520.003174 318.290009 524.2995 304.609985 529.285583 321.640015 539.744202 380.970001 556.505371 359.609985 560.005981 310.630005 567.114685 300.859985 572.46228 343.820007 579.154907 309.019989 579.481995 313.079987 582.409119 333.809998 END IONS BEGIN IONS TITLE=CCMSLIB00013937016 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Ergocryptine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])([C@@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1 INCHIAUX=YYWXOXLDOMRDHW-SDMXVIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937016 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937016 SCANS=3235 44.049198 87519.4375 70.064796 30995.429688 83.048798 35923.570312 153.065704 80788.179688 153.138397 27824.470703 167.0728 27614.230469 180.080597 256292.140625 181.133301 51526.5 182.096405 30377.839844 191.0728 62859.878906 192.080597 152204.484375 194.096298 43250.171875 197.107193 74455.648438 207.067795 47271.859375 207.091599 33897.160156 208.075607 650441.5 208.098999 104039.6875 211.144196 27828.300781 221.1073 100402.992188 223.123001 421228.65625 225.102203 127194.242188 277.134003 24001.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013937017 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Ergocryptine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])([C@@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1 INCHIAUX=YYWXOXLDOMRDHW-SDMXVIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937017 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937017 SCANS=3236 44.049099 90599.15625 52.917801 18007.550781 70.064598 35355.089844 83.048599 24240.570312 113.070503 18387.480469 153.066605 72460.851562 153.138306 22586.400391 154.064804 24112.699219 167.072601 75232.351562 168.0802 27291.369141 178.064804 23187.929688 180.080399 386651.9375 181.087402 36462.921875 182.096405 34770.609375 190.064896 40842.46875 191.072601 147166.875 192.080399 194200.875 194.0961 48369.738281 197.107101 43156.089844 207.067596 149443.15625 207.0914 92457.421875 208.075394 438104.125 208.098999 122514.0625 221.107101 89264.226562 223.122803 153746.59375 225.102097 25223.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013937018 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=beta-Ergocryptine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])([C@@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1 INCHIAUX=YYWXOXLDOMRDHW-SDMXVIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937018 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937018 SCANS=3237 44.049099 90731.351562 70.064598 40341.121094 152.061493 20958.269531 153.068695 122950.84375 154.064606 36235.871094 165.069305 38434.710938 167.072403 130238.09375 168.079895 26096.119141 178.064606 28206.380859 179.072296 24149.640625 180.0802 379044.0 181.064102 32002.199219 181.087296 37396.511719 182.082993 25981.939453 182.096603 21031.929688 190.064499 59186.289062 191.072403 227912.390625 192.0802 164126.40625 194.095901 36307.480469 197.106796 18313.419922 206.083405 16455.539062 207.067398 232205.3125 207.091202 155475.0 208.075104 190646.3125 208.098801 75080.367188 220.099106 19981.589844 221.106903 59945.300781 223.122498 44975.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013937019 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="beta-Ergocryptine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])([C@@H](C)CC)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1 INCHIAUX=YYWXOXLDOMRDHW-SDMXVIBFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937019 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937019 SCANS=3238 153.067001 80542.210938 167.072495 72127.25 180.080307 322739.625 181.133102 51215.53125 190.064804 37099.691406 191.072495 166309.5 192.080307 178314.96875 194.095993 43798.21875 197.106903 93868.976562 207.067505 167438.28125 207.091293 118305.390625 208.075302 760618.5 208.098602 107139.773438 221.106995 129691.328125 223.122604 772930.8125 225.101807 343594.15625 261.138489 37443.550781 268.144287 588330.125 277.133301 92482.28125 291.170197 197055.328125 305.12851 239927.125 348.170898 97211.617188 END IONS BEGIN IONS TITLE=CCMSLIB00013937020 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chanoclavine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H]1CC2=CNC3=CC=CC([C@H]1\C=C(/C)CO)=C23 INCHI=InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1 INCHIAUX=SAHHMCVYMGARBT-HEESEWQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937020 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937020 SCANS=3239 129.069504 163025.875 130.064804 129622.132812 154.064804 195973.09375 155.072601 120167.953125 156.080505 634477.0 166.077606 92282.632812 167.0728 491432.84375 168.080505 3096636.5 169.088196 111100.09375 181.101105 105313.929688 192.080597 216469.53125 193.088394 690823.4375 208.111893 576876.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937021 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chanoclavine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H]1CC2=CNC3=CC=CC([C@H]1\C=C(/C)CO)=C23 INCHI=InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1 INCHIAUX=SAHHMCVYMGARBT-HEESEWQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937021 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937021 SCANS=3240 40.578499 853.289978 41.2952 862.919983 41.549801 870.580017 41.994499 757.830017 43.687302 861.359985 44.166199 795.630005 47.0373 806.070007 47.6432 933.02002 47.6534 759.849976 48.4361 976.349976 48.575199 912.52002 50.522701 926.840027 52.9174 2943.870117 52.918098 5645.470215 52.918499 4319.640137 52.9193 9448.549805 52.9198 2456.590088 52.920399 1038.48999 54.476501 798.789978 54.914001 949.02002 55.2066 853.960022 55.518002 909.140015 56.114799 784.75 56.4576 818.25 57.183998 1117.189941 58.790699 903.280029 61.927502 894.900024 62.2593 897.840027 64.923401 1336.959961 65.644302 935.820007 65.706596 1079.329956 66.5606 856.119995 67.143501 808.809998 70.276398 805.960022 71.048698 7374.799805 72.1707 834.590027 72.240196 919.320007 73.002701 847.76001 74.1446 857.690002 76.686798 1073.390015 77.600197 958.559998 78.880096 1240.48999 79.514503 970.450012 80.280701 928.22998 82.358398 1077.27002 84.400497 781.400024 87.411003 900.630005 89.1092 876.359985 93.3638 929.809998 95.060799 874.179993 97.453598 840.5 97.539703 1100.47998 100.053497 956.950012 100.524902 960.450012 100.727097 862.809998 103.7201 1088.890015 104.277397 893.919983 108.066498 853.27002 112.111397 830.640015 122.776001 974.140015 125.153198 856.849976 127.1185 833.969971 127.541298 955.169983 130.064697 56726.929688 131.502106 974.039978 132.453506 1752.47998 132.547897 1746.52002 134.796997 939.070007 140.300705 867.719971 144.080307 6947.049805 149.742798 795.289978 152.997894 931.570007 154.064804 116424.273438 154.663605 1801.300049 155.051102 887.150024 155.073807 1109.910034 156.080307 550378.125 158.058701 1227.530029 166.112701 849.75 167.072998 45257.398438 168.080307 3990799.5 169.087204 3836.360107 170.061005 2415.290039 170.095993 50641.378906 173.106201 2776.699951 182.0961 33395.230469 183.091202 44693.429688 184.074997 2898.98999 184.112 4526.169922 185.106506 7969.52002 192.080399 2164.850098 193.022003 1486.719971 193.088501 24779.300781 196.111603 189991.546875 197.992599 15715.919922 198.127304 740895.5625 206.170105 831.469971 208.111694 2373609.75 210.127197 12254.110352 210.976807 1675.380005 215.362503 1100.300049 217.207397 1279.859985 218.981995 975.909973 226.122299 5047115.0 226.967896 1590.52002 228.137299 9338.94043 239.1539 164758.0625 248.557404 1031.98999 257.03009 2431.969971 257.16449 2082084.25 261.390686 1024.319946 END IONS BEGIN IONS TITLE=CCMSLIB00013937022 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chanoclavine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H]1CC2=CNC3=CC=CC([C@H]1\C=C(/C)CO)=C23 INCHI=InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1 INCHIAUX=SAHHMCVYMGARBT-HEESEWQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937022 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937022 SCANS=3241 41.531101 743.25 41.659599 804.280029 43.017601 3720.75 43.054001 1002.059998 43.448898 701.969971 43.673199 935.710022 44.049198 1313.579956 46.612999 821.679993 46.929901 793.900024 47.212502 712.919983 47.306599 890.150024 49.074501 773.830017 51.974098 858.25 52.9174 2473.939941 52.918201 1052.27002 52.9189 3362.659912 52.919899 2637.449951 52.920399 919.130005 53.818901 794.570007 55.020599 768.190002 58.0186 913.570007 59.417301 915.289978 61.720798 871.599976 61.7771 768.640015 62.966202 762.179993 63.023102 1054.890015 64.997398 889.73999 68.985397 917.72998 70.783401 978.830017 71.048599 62744.761719 71.442299 972.859985 71.697701 803.700012 72.528099 870.559998 72.833801 995.919983 74.275002 878.059998 75.172501 822.169983 79.395599 839.48999 81.069603 9856.110352 85.696701 818.460022 86.534897 1036.599976 87.839203 896.960022 87.977303 880.340027 89.418999 812.130005 90.186798 831.679993 90.579201 973.669983 95.048698 4276.129883 97.442497 803.349976 97.513603 885.02002 97.531403 786.929993 100.984802 895.679993 103.616096 834.51001 109.064598 919.26001 111.201698 852.909973 111.446404 855.549988 115.053802 809.710022 116.850304 904.450012 117.984703 1025.050049 118.065102 2151.830078 118.841301 878.340027 125.112602 876.690002 125.401299 878.909973 127.931702 865.369995 129.069397 37557.519531 130.054199 1396.680054 130.064606 192755.1875 130.0755 1199.040039 131.071701 1504.680054 132.781799 954.5 134.918198 873.47998 139.054398 4516.540039 140.087204 840.619995 141.069397 2435.199951 141.686493 1095.51001 143.072601 1773.900024 144.0802 36429.589844 144.091507 868.400024 146.059402 1013.289978 149.752701 832.809998 151.117294 830.419983 153.070801 1144.619995 154.064697 244744.84375 155.059906 2275.590088 155.072403 101228.96875 155.085999 1875.930054 156.080307 1364063.375 158.059601 12194.110352 165.069595 9966.75 166.063995 4234.140137 166.077606 21528.210938 167.072601 263661.65625 167.088196 2762.22998 167.539703 2602.590088 168.0802 7340143.0 168.623093 4073.689941 169.087997 115919.109375 170.059799 13099.480469 170.082504 3469.899902 170.095901 88551.320312 171.067795 1042.099976 171.090302 2718.76001 173.106201 1220.800049 175.998199 1015.960022 179.085098 73755.4375 180.020004 937.900024 180.079895 28434.640625 180.094803 7422.720215 181.100693 119863.210938 182.095993 74664.539062 183.090607 40212.519531 183.104599 36291.628906 184.075195 15614.900391 184.096497 5640.569824 184.112198 19808.800781 185.106903 22665.410156 191.085297 11919.900391 192.080399 59079.75 192.094498 854.22998 193.069107 1676.47998 193.088104 551506.25 194.095505 4730.819824 195.103897 38616.980469 196.111603 293792.96875 197.082993 25108.730469 197.102402 1180.369995 197.992706 17051.320312 198.127197 778055.1875 206.0961 22100.439453 207.103806 25905.609375 207.366806 1146.959961 208.111603 3421122.0 210.126907 20024.150391 211.098999 5173.200195 224.131393 2476.649902 226.122299 693235.0 226.147995 1536.390015 228.137695 1491.859985 232.276001 956.26001 239.153793 38166.789062 254.518097 908.0 256.485199 1067.51001 257.164398 30844.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013937023 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chanoclavine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H]1CC2=CNC3=CC=CC([C@H]1\C=C(/C)CO)=C23 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1172.400024 223.124802 1128.01001 226.190002 1090.180054 259.04599 1036.300049 END IONS BEGIN IONS TITLE=CCMSLIB00013937024 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chanoclavine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H]1CC2=CNC3=CC=CC([C@H]1\C=C(/C)CO)=C23 INCHI=InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1 INCHIAUX=SAHHMCVYMGARBT-HEESEWQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937024 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937024 SCANS=3243 40.501701 866.900024 40.529099 856.820007 40.653099 765.659973 40.7616 882.849976 41.008499 742.469971 41.0383 18133.289062 42.0336 10601.290039 42.353298 793.859985 42.507999 951.150024 42.611698 884.640015 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5019.290039 179.085098 168989.765625 180.0802 355441.46875 180.093903 5146.660156 181.088104 88988.679688 181.101593 7158.22998 182.081802 1322.670044 182.095993 97960.21875 183.090607 6690.939941 183.106201 6487.529785 189.069595 34350.148438 190.078003 10974.990234 191.072601 219932.0625 192.080307 1522862.5 192.100403 2342.76001 193.088104 621132.5625 193.105499 6903.890137 194.0504 1081.910034 194.095901 139459.359375 196.075195 12941.299805 196.111603 2978.419922 204.081207 5051.669922 205.088501 2609.360107 206.0961 120499.632812 207.103897 50239.070312 208.112106 21628.810547 241.066193 990.210022 262.839813 955.580017 END IONS BEGIN IONS TITLE=CCMSLIB00013937025 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chanoclavine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" 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192.100296 1688.670044 193.071503 1259.150024 193.088104 176351.8125 194.095901 75783.398438 196.074799 7524.839844 201.315796 1021.549988 204.080704 16067.669922 205.088806 7583.169922 206.0961 74622.007812 207.104507 5044.629883 208.255493 942.679993 208.452194 982.570007 217.326401 981.340027 241.069305 898.429993 249.229401 1238.98999 253.936798 1111.130005 264.420197 1086.609985 END IONS BEGIN IONS TITLE=CCMSLIB00013937026 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chanoclavine_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN[C@@H]1CC2=CNC3=CC=CC([C@H]1\C=C(/C)CO)=C23 INCHI=InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1 INCHIAUX=SAHHMCVYMGARBT-HEESEWQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937026 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937026 SCANS=3245 46.0289 983.190002 46.081001 925.940002 46.115299 1035.569946 46.343399 952.830017 50.015099 4330.580078 50.6791 1034.579956 51.022701 31869.130859 51.371899 943.349976 53.038101 1415.310059 53.649399 1029.25 54.169899 892.72998 54.515099 1131.569946 55.053902 1350.02002 55.6819 1059.670044 55.839199 1057.430054 56.644699 1120.459961 59.629601 962.330017 59.820099 1008.960022 60.258801 987.52002 61.4147 1207.170044 62.014999 7777.830078 63.022598 41036.210938 65.0382 52648.03125 67.053802 5822.580078 70.760597 830.22998 71.048698 22105.859375 71.187897 1074.150024 74.014801 2439.850098 75.022697 19259.470703 76.030502 4843.560059 77.0382 95855.46875 78.046097 13358.959961 79.053802 7841.470215 79.8069 1173.319946 81.069603 5350.950195 81.351799 1027.859985 82.391998 959.0 83.264603 1088.300049 83.764999 1203.699951 85.822998 1114.709961 87.022697 5600.540039 88.030502 8874.459961 88.144096 1029.410034 88.703903 1129.819946 88.782997 973.97998 89.032799 2505.040039 89.038101 164018.09375 90.045898 27682.169922 91.048302 1203.180054 91.053703 103724.703125 92.807602 1066.530029 93.384003 1109.23999 93.626602 1114.880005 94.462402 1056.310059 95.048698 177944.890625 96.044296 1240.119995 96.245003 937.830017 96.43 924.359985 97.265999 992.530029 97.414398 996.119995 101.0382 10765.410156 102.045898 62232.171875 103.053802 53820.339844 104.2257 1006.549988 105.044296 21036.640625 111.728104 1070.069946 113.0382 36321.988281 114.045898 38010.011719 114.9841 1033.23999 115.053802 1478489.125 116.048798 10955.150391 116.061897 9176.910156 117.056801 55763.449219 117.069397 12849.519531 118.065201 1387.709961 118.6689 1174.790039 119.048798 16608.109375 121.919899 954.969971 125.038498 2409.179932 126.037804 1102.02002 126.045998 95993.210938 127.043198 1839.689941 127.053802 199157.359375 128.0504 18460.009766 128.0616 456136.96875 128.072693 4028.689941 129.044693 2498.0 129.069397 439749.125 130.054596 972.650024 130.064697 269414.625 130.537994 1068.0 131.072601 4169.620117 132.056595 12459.839844 132.080597 1108.959961 135.240097 1078.189941 138.046295 10074.360352 139.053802 967077.5625 140.048996 109424.679688 140.0616 265495.0625 141.057999 6146.899902 141.069397 628918.25 141.081604 1371.050049 142.064697 28028.419922 142.076797 9602.509766 142.173401 1005.73999 142.987198 1172.859985 143.072495 64049.398438 143.084702 13084.19043 144.080307 58354.171875 145.064301 304367.34375 146.059402 3589.580078 147.660904 1370.670044 147.665497 9249.709961 147.671097 10284.019531 147.675598 11824.660156 147.680695 10435.299805 147.695999 18024.890625 147.703598 18149.080078 147.708206 4199.660156 147.712601 8168.689941 147.717102 2875.040039 150.045898 25540.960938 151.054001 19515.019531 152.048096 5440.120117 152.0616 265400.34375 153.056702 38554.039062 153.069595 84666.296875 154.064697 808044.1875 155.059799 85945.742188 155.072601 142786.90625 155.085602 6805.959961 156.080307 568984.0 157.088593 7178.149902 158.059097 1475.719971 159.079895 139766.359375 163.053894 121180.367188 164.047699 5248.97998 164.061707 290497.96875 165.069504 1025530.375 166.064697 667070.6875 166.078094 152336.515625 167.072495 2513381.25 167.606995 1118.400024 168.080307 3085828.0 168.623505 1256.73999 169.063705 38176.679688 169.076004 29082.849609 169.088394 103773.539062 170.059799 14440.019531 170.0961 31287.490234 173.389206 1150.26001 176.061707 25763.289062 177.055206 1639.160034 177.069794 16821.019531 178.063904 20563.820312 178.077606 77591.6875 179.070206 1600.920044 179.085098 147683.828125 180.080307 277602.0 180.094101 5162.640137 181.087799 61303.320312 181.101196 75380.84375 182.081497 1352.130005 182.095993 78199.460938 183.104294 35937.210938 184.076508 2566.949951 184.097595 1314.48999 184.113297 1206.219971 189.069702 29716.029297 190.064606 38526.058594 190.081207 2844.810059 191.072601 307662.90625 191.089401 3386.969971 192.080399 1045678.4375 192.100204 1690.619995 193.088196 917674.5625 193.105499 3950.659912 194.095901 89043.898438 195.104004 24592.259766 196.075607 8149.740234 196.111694 34539.410156 197.082993 7274.700195 198.127197 39338.738281 204.080704 13902.25 205.088501 3180.209961 206.0961 89102.710938 206.532303 1159.660034 207.104004 69344.710938 207.671097 1178.22998 208.111694 332540.75 209.1082 1486.819946 210.090698 1114.51001 221.644501 1061.949951 223.121704 1325.900024 226.122498 3136.340088 260.030212 1068.890015 END IONS BEGIN IONS TITLE=CCMSLIB00013937027 PEPMASS=270.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergine; Dihydrolysergic acid amide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C12CNC3=CC=CC(=C13)C1=C[C@]([H])(CN(C)[C@]1([H])C2)C(O)=N INCHI=InChI=1S/C16H19N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,9-10,14,18H,6-8H2,1H3,(H2,17,20)/t9?,10-,14-/m1/s1 INCHIAUX=ITBOACXGWYGOHV-WUMONGPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937027 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937027 SCANS=3246 40.618301 896.849976 44.047901 3959.370117 44.049702 895.950012 47.5896 871.150024 48.356998 837.359985 50.728401 736.02002 52.145302 855.01001 52.917198 4523.740234 52.917801 7299.450195 52.918499 4573.689941 52.918999 1209.160034 52.919498 10451.820312 52.920101 5195.470215 54.275799 702.98999 72.1931 774.75 79.741798 761.299988 80.577202 695.48999 80.581703 765.159973 113.119499 912.799988 119.589104 774.070007 127.572098 505.440002 141.619705 1027.5 154.662994 1594.920044 154.676407 1038.189941 166.677795 842.400024 168.080795 5462.640137 175.816895 809.059998 194.095901 4354.640137 197.269302 1056.439941 210.090897 22140.980469 210.166901 757.409973 214.5159 878.97998 225.138306 20966.660156 227.116806 2106.590088 234.414902 798.299988 235.319397 722.090027 238.447205 851.119995 246.322906 892.289978 251.574707 1152.73999 253.133408 76410.867188 258.771301 561.349976 269.060699 1067.439941 269.151703 730.450012 269.322693 911.01001 270.160004 4771254.0 271.163208 1362.900024 271.268097 3296.030029 END IONS BEGIN IONS TITLE=CCMSLIB00013937028 PEPMASS=270.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergine; Dihydrolysergic acid amide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C12CNC3=CC=CC(=C13)C1=C[C@]([H])(CN(C)[C@]1([H])C2)C(O)=N INCHI=InChI=1S/C16H19N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,9-10,14,18H,6-8H2,1H3,(H2,17,20)/t9?,10-,14-/m1/s1 INCHIAUX=ITBOACXGWYGOHV-WUMONGPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937028 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937028 SCANS=3247 44.049198 178125.140625 127.086197 17953.599609 154.065094 16243.910156 156.080505 10806.419922 168.080399 312999.15625 170.0961 16630.679688 180.080704 12117.019531 182.096207 46494.261719 194.0961 156799.71875 196.111801 31319.710938 197.106995 22278.349609 208.0755 21587.890625 209.107101 22008.25 210.091095 531275.75 222.091293 16712.470703 225.138397 370359.5 227.117706 34986.558594 238.110001 11901.599609 253.133408 398237.09375 270.160004 1896424.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937029 PEPMASS=270.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergine; Dihydrolysergic acid amide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C12CNC3=CC=CC(=C13)C1=C[C@]([H])(CN(C)[C@]1([H])C2)C(O)=N INCHI=InChI=1S/C16H19N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,9-10,14,18H,6-8H2,1H3,(H2,17,20)/t9?,10-,14-/m1/s1 INCHIAUX=ITBOACXGWYGOHV-WUMONGPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937029 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937029 SCANS=3248 44.049198 571710.6875 154.064804 83894.757812 156.080505 49782.460938 167.072601 44907.480469 168.080399 933358.5625 170.0961 55067.019531 180.080505 55150.769531 182.096207 176377.375 192.080505 45976.101562 194.0961 321733.375 197.106995 104763.289062 208.0755 45655.488281 209.107193 44008.671875 210.091095 458276.125 225.138397 349724.9375 253.133408 119534.398438 270.160095 198751.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013937030 PEPMASS=270.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergine; Dihydrolysergic acid amide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C12CNC3=CC=CC(=C13)C1=C[C@]([H])(CN(C)[C@]1([H])C2)C(O)=N INCHI=InChI=1S/C16H19N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,9-10,14,18H,6-8H2,1H3,(H2,17,20)/t9?,10-,14-/m1/s1 INCHIAUX=ITBOACXGWYGOHV-WUMONGPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937030 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937030 SCANS=3249 44.049198 695446.625 44.051399 32948.820312 129.069595 35958.871094 130.064896 53390.921875 141.069595 40038.800781 143.072693 46677.019531 144.080505 46630.871094 153.069794 25860.349609 154.064896 194375.8125 155.072693 70677.25 156.080597 60593.609375 165.069794 108037.546875 167.072693 217298.625 167.086105 58637.859375 168.080597 909307.5 170.096298 44029.210938 180.080704 81032.117188 181.064606 24068.480469 181.088699 24035.630859 182.096497 140109.203125 184.099304 29505.830078 192.080795 73707.21875 193.088699 31257.650391 194.096405 209225.953125 197.1073 92913.6875 208.075699 28246.119141 209.107407 32424.880859 210.0914 98086.640625 223.123199 35584.558594 225.138794 65530.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013937031 PEPMASS=270.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergine; Dihydrolysergic acid amide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C12CNC3=CC=CC(=C13)C1=C[C@]([H])(CN(C)[C@]1([H])C2)C(O)=N INCHI=InChI=1S/C16H19N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,9-10,14,18H,6-8H2,1H3,(H2,17,20)/t9?,10-,14-/m1/s1 INCHIAUX=ITBOACXGWYGOHV-WUMONGPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937031 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937031 SCANS=3250 44.049099 698407.1875 44.051498 39702.089844 115.053703 52055.480469 128.0616 38982.210938 129.069397 63723.210938 130.064606 57592.308594 141.069397 159875.921875 143.072495 85432.179688 144.080307 40622.148438 152.0616 54997.160156 153.069504 57973.878906 154.064697 296552.1875 155.072403 61352.191406 156.080307 35481.808594 165.069504 152493.375 167.072495 410904.8125 167.085999 41042.738281 168.080307 541032.5 180.080399 74163.34375 182.096405 39097.410156 192.080399 60601.789062 193.088303 32917.671875 194.095993 60982.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013937032 PEPMASS=270.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergine; Dihydrolysergic acid amide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C12CNC3=CC=CC(=C13)C1=C[C@]([H])(CN(C)[C@]1([H])C2)C(O)=N INCHI=InChI=1S/C16H19N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,9-10,14,18H,6-8H2,1H3,(H2,17,20)/t9?,10-,14-/m1/s1 INCHIAUX=ITBOACXGWYGOHV-WUMONGPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937032 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937032 SCANS=3251 42.033501 29085.5 44.049099 640709.0 44.051498 36016.210938 55.017399 34371.429688 115.053703 201024.765625 127.053703 24905.429688 128.0616 73925.476562 129.069305 54828.300781 130.064606 53890.628906 140.0616 48031.140625 141.069397 226021.0625 143.072495 73064.75 144.080307 22788.410156 145.064301 63023.230469 152.0616 107812.773438 153.069504 59335.460938 154.064606 325075.0625 155.072495 37294.078125 165.069397 156730.84375 166.064606 44523.53125 167.072495 418221.09375 168.080307 208159.296875 180.080307 64289.449219 191.072495 33244.859375 192.080307 43839.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013937033 PEPMASS=270.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dihydroergine; Dihydrolysergic acid amide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C12CNC3=CC=CC(=C13)C1=C[C@]([H])(CN(C)[C@]1([H])C2)C(O)=N INCHI=InChI=1S/C16H19N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,9-10,14,18H,6-8H2,1H3,(H2,17,20)/t9?,10-,14-/m1/s1 INCHIAUX=ITBOACXGWYGOHV-WUMONGPASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937033 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937033 SCANS=3252 115.0541 176469.046875 127.0541 36450.210938 128.061905 50522.289062 130.065002 40734.71875 139.054199 75171.539062 140.061996 29455.410156 141.069794 85496.9375 143.072906 39320.351562 145.064697 59832.191406 152.061996 80175.273438 153.069901 32578.759766 154.065002 216664.15625 155.072998 40370.359375 156.080704 34716.0 165.069901 121368.21875 166.065002 57685.949219 167.072906 248365.3125 168.080795 600153.125 170.096405 29329.810547 180.080902 72421.367188 182.096497 94865.53125 192.080795 55793.980469 194.096497 161373.828125 197.107407 64519.058594 209.107498 30804.779297 210.0914 160546.078125 225.138794 126222.367188 253.133804 38919.300781 270.1604 50478.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013937034 PEPMASS=564.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocornine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](CC5=CNC6=CC=CC4=C56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C INCHI=InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=SEALOBQTUQIVGU-QNIJNHAOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937034 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937034 SCANS=3253 42.641499 1242.97998 49.9767 1049.430054 51.334099 1168.459961 52.9174 18718.800781 52.9189 20553.839844 52.9202 11934.530273 55.2299 1018.919983 57.754601 1127.810059 58.073799 1036.449951 59.830002 1388.660034 63.686298 1223.869995 66.864197 1249.48999 76.427002 1156.27002 77.3937 1128.310059 80.319199 1111.410034 84.263496 914.5 84.5467 1227.349976 89.424599 1180.189941 123.027603 1233.540039 136.689499 1307.430054 147.750397 1237.219971 157.005493 1223.310059 163.8396 1346.869995 216.499695 936.119995 242.608597 1170.790039 253.133102 25148.449219 254.051102 1141.640015 270.159912 687931.1875 271.1633 14742.450195 277.154297 21208.75 284.296112 1352.920044 344.196014 1249.949951 350.186188 65385.609375 497.644409 1194.209961 515.387817 896.380005 546.308716 23133.830078 564.318604 231006.859375 565.323303 7125.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013937035 PEPMASS=564.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocornine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](CC5=CNC6=CC=CC4=C56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C INCHI=InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=SEALOBQTUQIVGU-QNIJNHAOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937035 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937035 SCANS=3254 52.9189 5987.560059 83.049004 4977.810059 154.065094 11399.540039 155.072601 4184.009766 167.117401 7973.569824 168.080505 18035.800781 194.096603 4336.930176 195.112305 14443.450195 197.128403 4075.709961 210.091095 18683.949219 225.138306 52035.699219 237.138397 21095.160156 253.133301 345416.0 254.136795 8120.299805 270.159912 2763529.0 271.163086 81659.1875 277.15451 165105.9375 278.157104 3227.199951 322.191589 11065.780273 350.186188 171181.46875 351.190094 5729.779785 564.316895 3796.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013937036 PEPMASS=564.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocornine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](CC5=CNC6=CC=CC4=C56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C INCHI=InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=SEALOBQTUQIVGU-QNIJNHAOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937036 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937036 SCANS=3255 44.049198 73790.15625 154.064896 57055.46875 167.117599 65704.460938 168.080399 178331.0625 194.0961 107518.039062 195.108704 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937037 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937037 SCANS=3256 44.049099 318467.84375 154.064606 104718.359375 155.072296 55573.019531 167.117401 54646.78125 168.0802 792905.0625 180.0802 80551.398438 182.095993 132401.09375 194.095901 309990.9375 195.103897 147799.625 196.111404 51647.109375 197.106796 88550.007812 210.090897 721570.8125 225.138107 360810.46875 253.133102 211922.140625 270.15979 794637.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937038 PEPMASS=564.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocornine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](CC5=CNC6=CC=CC4=C56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C 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46789.609375 225.138306 176607.9375 253.133301 53320.601562 270.160004 122208.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013937039 PEPMASS=564.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocornine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](CC5=CNC6=CC=CC4=C56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C INCHI=InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=SEALOBQTUQIVGU-QNIJNHAOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937039 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937039 SCANS=3258 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350.186096 192896.4375 351.189209 8410.19043 END IONS BEGIN IONS TITLE=CCMSLIB00013937043 PEPMASS=612.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocristine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937043 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937043 SCANS=3262 44.049099 66012.296875 154.064606 60217.199219 155.072296 38342.359375 168.0802 171581.953125 194.095901 92906.296875 195.103607 64682.628906 197.106796 35111.238281 210.090805 306173.53125 215.117401 43556.878906 225.138107 351972.625 243.112396 55554.949219 253.133102 490408.875 270.15979 1502473.625 271.162811 55695.621094 322.191315 43388.75 350.186188 36770.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013937044 PEPMASS=612.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocristine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937044 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937044 SCANS=3263 44.049198 238041.5 91.053703 61841.621094 154.064697 109990.242188 155.072296 55888.960938 168.080307 654007.3125 180.080307 86255.742188 182.0961 117635.0625 194.095993 258271.609375 195.103699 148337.875 196.111404 35703.859375 197.106903 114942.742188 208.075302 39352.910156 210.091003 522638.0 223.122498 38327.789062 225.138199 360241.5 238.109802 41908.261719 253.133194 198099.15625 270.159912 464464.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013937045 PEPMASS=612.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocristine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937045 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937045 SCANS=3264 44.049301 330344.875 91.054001 55105.449219 130.065002 34329.421875 144.080597 50298.570312 154.065002 181764.5625 155.072693 67227.429688 156.080597 54892.328125 165.069794 53796.578125 167.0728 103125.226562 167.086105 30449.349609 168.080704 851438.8125 169.086899 40292.839844 170.096298 51095.738281 180.080795 186730.9375 182.096497 161392.8125 192.080795 57167.53125 194.096405 257246.765625 195.103897 70719.328125 197.1073 141785.34375 207.091705 30756.830078 208.075699 33761.019531 209.107407 38725.53125 210.0914 267456.21875 223.123093 56471.859375 225.138702 147692.6875 253.133698 40347.25 270.160309 58045.488281 END IONS BEGIN IONS TITLE=CCMSLIB00013937046 PEPMASS=612.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocristine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)(O[C@@]21O)C(C)C 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209.107407 33841.289062 210.091202 90508.226562 223.122894 56290.648438 225.138596 34539.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013937047 PEPMASS=612.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dihydroergocristine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937047 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937047 SCANS=3266 154.064804 158319.625 167.072495 98305.351562 168.080307 640901.8125 180.080399 141173.453125 182.096207 117799.070312 194.095993 246998.03125 195.103607 95160.53125 197.106903 121557.046875 210.091003 448028.875 223.122696 66948.28125 225.138306 449214.84375 253.133301 917012.875 270.159912 3570085.25 271.162994 134172.84375 322.191498 100332.273438 325.154602 178939.75 350.18631 486070.15625 612.317993 102337.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013937048 PEPMASS=578.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocryptine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937050 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937050 SCANS=3269 44.049198 86172.679688 154.064697 70262.28125 168.080307 203910.59375 181.132996 86347.3125 194.095901 120756.273438 195.103699 81363.289062 209.128098 51530.078125 210.090897 403487.65625 225.138199 461813.125 253.133194 702060.125 270.15979 2325387.5 271.162811 70490.179688 322.191406 59426.238281 350.186096 55210.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013937051 PEPMASS=578.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocryptine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C 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47887.839844 144.080399 63053.910156 153.138306 40427.398438 154.064697 221152.15625 155.072403 86837.453125 156.080399 72525.546875 165.069595 68816.367188 167.072495 129771.109375 167.085999 39235.988281 168.080399 1231512.875 169.086807 48687.859375 170.095993 64958.621094 180.080399 256666.4375 182.096207 229563.359375 184.098999 35192.628906 192.080505 79716.5 194.0961 384178.09375 195.103699 112651.046875 196.111694 38086.988281 197.106995 185328.875 207.091599 40580.988281 208.075394 53312.851562 209.107101 54589.28125 210.091095 451083.0 210.114197 36438.730469 223.122696 69155.179688 225.138306 216606.890625 253.133301 64082.039062 270.160004 124007.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013937053 PEPMASS=578.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergocryptine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1 INCHIAUX=PBUNVLRHZGSROC-VTIMJTGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937053 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937053 SCANS=3272 44.049099 515507.03125 70.064697 42491.800781 129.069595 47528.058594 130.064804 60996.269531 141.069595 58290.949219 143.072693 55990.320312 144.080505 78585.007812 154.064896 348435.875 155.072495 96575.242188 156.080505 75891.289062 165.069702 137809.375 167.072693 307314.875 167.086105 66924.453125 168.080597 1184254.875 169.087006 43257.351562 170.096298 50594.679688 180.080704 296081.03125 182.096405 189085.796875 192.080704 100503.039062 193.088501 37834.539062 194.096405 257545.671875 197.1073 129299.34375 207.091797 40028.828125 209.107407 49192.210938 210.0914 158517.875 223.123093 69860.242188 225.138794 56321.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013937054 PEPMASS=578.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dihydroergocryptine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1 INCHIAUX=PBUNVLRHZGSROC-VTIMJTGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937054 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937054 SCANS=3273 154.064606 211442.59375 155.072205 76785.929688 165.069397 69060.96875 167.072495 156584.8125 168.0802 939753.1875 180.080307 199961.890625 181.133102 56627.058594 182.095993 166069.859375 192.080399 77096.273438 194.095901 335120.0 195.103607 135015.96875 197.106796 147368.625 208.075195 58563.820312 209.106796 55588.890625 210.090897 631519.75 223.122604 81326.796875 225.138199 562900.75 238.109802 56298.359375 253.133194 1157148.5 270.15979 4624784.0 271.162811 135955.375 291.170197 183088.03125 322.191406 124755.578125 350.18631 549671.0625 578.333801 57875.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013937055 PEPMASS=550.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergosine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](C)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=XWMMZDZUHSYSPU-ZADNKJPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937055 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937055 SCANS=3274 52.474701 929.840027 52.917198 7293.97998 52.918499 15790.910156 52.919601 13938.019531 154.661102 1131.880005 154.678207 4071.919922 253.133301 29075.669922 263.139496 2125.939941 270.160004 167329.15625 271.166107 1059.97998 300.213501 1016.349976 322.155212 16495.419922 532.292786 13640.69043 550.302917 110921.9375 551.305603 2025.530029 END IONS BEGIN IONS TITLE=CCMSLIB00013937056 PEPMASS=550.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergosine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](C)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=XWMMZDZUHSYSPU-ZADNKJPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937056 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937056 SCANS=3275 210.090805 11708.05957 225.138199 64974.039062 253.133194 486608.4375 254.136795 11733.200195 263.138794 50211.148438 270.159912 1115636.75 271.163086 27738.740234 294.159912 11654.009766 322.155212 70670.609375 550.301697 5911.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937057 PEPMASS=550.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergosine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](C)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=XWMMZDZUHSYSPU-ZADNKJPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937057 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937057 SCANS=3276 44.049099 39627.171875 154.064697 26185.529297 168.0802 89541.953125 194.095901 54452.789062 210.090897 180121.46875 225.138107 276735.28125 253.133194 477150.21875 263.138702 35975.898438 270.15979 1054520.5 294.160004 57108.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013937058 PEPMASS=550.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergosine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](C)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=XWMMZDZUHSYSPU-ZADNKJPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937058 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937058 SCANS=3277 44.049099 150083.265625 52.918598 25862.890625 154.064606 66173.921875 155.072205 25796.929688 168.0802 403034.9375 180.080307 38245.671875 182.095993 71155.6875 194.095901 174276.046875 195.103607 93266.09375 196.111603 29389.539062 197.106796 79089.46875 208.075394 26383.109375 210.090897 352792.09375 222.090805 24553.599609 223.122498 22919.019531 225.138199 274393.375 238.109802 30264.150391 253.133194 168639.34375 270.15979 358143.65625 294.160095 32520.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013937059 PEPMASS=550.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergosine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](C)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=XWMMZDZUHSYSPU-ZADNKJPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937059 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937059 SCANS=3278 44.049198 220721.734375 52.919498 17974.740234 70.064796 23443.380859 130.064896 24898.980469 144.080597 34602.589844 154.064896 118468.921875 155.072601 43566.339844 156.080505 34282.941406 165.069702 33920.941406 167.072693 64816.621094 167.085999 20220.769531 168.080597 570937.4375 169.087708 38957.859375 170.096298 31402.789062 180.080704 103897.859375 182.096405 110321.40625 184.099106 20665.570312 192.080704 34451.28125 194.096405 188920.984375 195.104004 72948.773438 196.112 20583.160156 197.1073 100571.710938 208.075699 24765.119141 209.1073 26705.800781 210.091293 201421.59375 210.114594 19002.240234 223.123001 36804.75 225.138702 114161.0625 238.110199 19055.710938 253.133804 30689.080078 270.160492 50207.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013937060 PEPMASS=550.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergosine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](C)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=XWMMZDZUHSYSPU-ZADNKJPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937060 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937060 SCANS=3279 44.049198 223576.1875 70.064903 24686.400391 129.069702 20582.289062 130.065002 28886.919922 141.069794 26032.0 143.0728 31043.789062 144.080704 42478.890625 154.065002 189937.3125 155.072693 51145.128906 156.080704 38685.371094 165.069794 67811.53125 167.0728 153406.34375 167.086105 33211.140625 168.080704 544024.125 169.087997 32866.238281 170.096405 26042.259766 180.080795 133893.03125 182.096603 91037.101562 192.080795 45032.628906 194.096497 127711.929688 195.104294 22625.529297 197.107407 68143.578125 207.091904 18600.810547 209.107407 23564.429688 210.0914 68084.84375 223.123306 37976.511719 225.138702 30172.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013937061 PEPMASS=550.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dihydroergosine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](C)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1 INCHI=InChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20-,22-,23+,24+,29-,30+/m1/s1 INCHIAUX=XWMMZDZUHSYSPU-ZADNKJPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937061 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937061 SCANS=3280 130.064697 17635.699219 144.0802 27209.369141 154.064606 120149.007812 155.072296 35047.578125 156.0802 25266.699219 165.069397 38623.410156 167.072403 93195.328125 167.0858 16832.269531 168.0802 449482.125 169.087494 23024.080078 170.095901 22514.070312 180.080307 89826.15625 182.0961 79194.976562 192.080307 36276.609375 194.095901 166712.09375 195.103699 61770.539062 196.111694 22615.060547 197.106796 85228.320312 207.091507 18160.580078 208.075302 29827.800781 209.106903 25567.25 210.090897 291041.21875 222.091003 23095.449219 222.115005 16911.460938 223.122498 42724.71875 225.138199 326501.28125 238.109802 31340.429688 253.133194 732747.3125 254.136398 18773.650391 263.138794 69422.296875 270.159912 1919533.5 271.162903 47664.730469 294.160004 113701.59375 322.15509 91491.867188 504.297699 58389.078125 532.292419 32114.119141 550.302795 43482.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013937062 PEPMASS=584.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergotamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)O[C@@]21O INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937062 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937062 SCANS=3281 52.917801 22782.300781 52.919498 10613.0 154.661697 3049.919922 253.133408 12918.349609 270.15979 54728.351562 322.15451 9538.389648 566.279175 1360.01001 584.28772 20965.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013937063 PEPMASS=584.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergotamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)O[C@@]21O INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937063 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937063 SCANS=3282 225.138199 37954.03125 253.133194 243309.890625 270.159912 544700.375 271.1633 13608.459961 297.123199 19908.050781 322.154999 34702.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013937064 PEPMASS=584.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergotamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)O[C@@]21O INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937064 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937064 SCANS=3283 44.049198 23418.839844 52.918098 19351.330078 52.919701 16344.400391 154.064804 15495.879883 168.080399 50823.351562 194.095993 31565.910156 195.103897 9328.330078 197.106995 12078.55957 210.091003 97192.242188 225.138306 153257.5625 253.133301 247360.015625 270.160004 495385.375 271.163208 12499.589844 294.160004 31344.970703 297.123199 11111.719727 END IONS BEGIN IONS TITLE=CCMSLIB00013937065 PEPMASS=584.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergotamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)O[C@@]21O INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937065 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937065 SCANS=3284 44.049198 80576.101562 52.919102 23099.779297 154.064697 35738.28125 168.080399 213204.28125 180.080505 21555.679688 182.0961 37709.738281 194.0961 89030.820312 195.103699 47408.039062 197.106995 50658.160156 210.091003 169661.59375 225.138306 140169.0625 238.110001 16509.130859 253.133408 77746.5 270.160004 146582.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013937066 PEPMASS=584.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergotamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)O[C@@]21O INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937066 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937066 SCANS=3285 44.049099 106985.710938 52.918999 22311.880859 70.064697 10906.709961 130.065002 10671.349609 144.080505 22061.269531 154.064896 65200.550781 155.072601 23119.419922 156.080597 16315.280273 165.069901 16934.710938 167.072693 37998.53125 167.086105 11219.469727 168.080597 295838.1875 169.087906 18669.539062 170.0961 15313.540039 180.080704 54960.53125 182.096497 54328.128906 184.099396 12490.849609 192.080597 18736.130859 194.096405 97229.320312 195.104202 32445.560547 197.107407 54293.691406 207.092194 11114.509766 208.076202 11011.299805 209.107605 13050.660156 210.0914 92963.859375 210.1138 11509.980469 223.123398 18010.259766 225.138901 50405.949219 238.110306 9376.580078 253.134094 14455.700195 270.160706 18808.720703 END IONS BEGIN IONS TITLE=CCMSLIB00013937067 PEPMASS=584.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dihydroergotamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)O[C@@]21O INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937067 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937067 SCANS=3286 44.049099 109763.296875 52.917801 20813.529297 52.9203 10539.780273 70.064697 12952.639648 129.069595 14224.80957 130.064804 15195.330078 141.069595 13357.830078 143.072693 16724.140625 144.080399 25660.660156 154.064804 105182.4375 155.072495 25013.259766 156.080505 18882.419922 165.069595 33442.878906 167.072601 87860.09375 167.086197 18797.710938 168.080505 269793.90625 169.087799 14361.230469 170.096497 11902.0 180.080597 67589.3125 182.096405 40992.488281 192.080704 24361.990234 194.096207 61567.910156 197.1073 36070.640625 209.1073 12872.839844 210.091293 28635.869141 223.123001 21257.289062 225.139099 13325.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013937068 PEPMASS=584.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dihydroergotamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)[C@@]4([H])C3)O[C@@]21O INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937068 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937068 SCANS=3287 154.064606 64914.941406 167.072495 44934.691406 168.0802 238253.484375 180.080307 47320.46875 182.0961 41189.679688 194.095901 91618.65625 195.1035 30511.5 197.106903 53146.191406 210.090897 160269.09375 225.138199 198794.59375 253.133301 440075.0 270.159912 1107665.625 294.160095 68282.429688 297.123199 49304.75 322.15509 65299.25 538.28241 39505.738281 584.287415 56939.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013937069 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocornine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=UJYGDMFEEDNVBF-OGGGUQDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937069 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937069 SCANS=3288 52.9175 14460.05957 52.918701 6955.72998 52.919899 16052.900391 154.662201 2542.929932 154.679306 1271.349976 208.075104 2682.300049 223.122803 20434.609375 225.102097 7689.27002 268.144501 161285.734375 277.154785 15729.089844 305.128601 23111.75 348.17099 20187.480469 544.293518 22971.589844 562.304077 60442.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013937070 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocornine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=UJYGDMFEEDNVBF-OGGGUQDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937070 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937070 SCANS=3289 70.064903 15030.30957 195.112701 14576.259766 197.107193 30849.009766 208.075607 168286.90625 223.122894 361895.875 225.102097 199277.46875 251.117905 22703.259766 261.139008 22982.810547 267.13681 9606.330078 268.144592 594684.5 277.154785 150757.203125 305.128815 151172.015625 348.171204 49652.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937071 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocornine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=UJYGDMFEEDNVBF-OGGGUQDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937071 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937071 SCANS=3290 44.049198 54863.539062 70.064796 25769.359375 83.048798 25940.560547 153.065598 22619.390625 167.117599 70045.929688 180.080505 69661.75 191.0728 30248.970703 192.080505 53321.75 195.112595 60597.308594 197.107101 89481.296875 197.128204 30892.029297 208.0755 538719.375 208.098007 22813.740234 221.107193 56187.988281 223.122803 669013.5625 225.102005 305939.71875 237.102097 21874.890625 261.138702 23087.609375 268.144501 159170.546875 277.132385 35002.449219 277.157104 27003.949219 305.128601 54857.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013937072 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocornine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=UJYGDMFEEDNVBF-OGGGUQDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937072 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937072 SCANS=3291 44.049301 88729.71875 70.064903 28077.009766 83.048798 27931.080078 139.122803 45125.390625 153.065903 41344.0 167.072906 25500.529297 167.117798 70111.4375 168.080704 21653.179688 180.080704 246693.140625 181.088196 17176.369141 182.096497 31405.179688 191.072906 60913.140625 192.080795 146019.890625 194.096497 39983.578125 195.112396 22091.800781 197.1073 70607.726562 197.128494 28482.25 207.067902 41635.800781 207.091797 30303.699219 208.075699 626115.375 208.099197 99465.023438 221.107407 97513.0625 223.123093 430492.28125 225.102295 128228.109375 277.134094 22867.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013937073 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocornine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=UJYGDMFEEDNVBF-OGGGUQDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937073 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937073 SCANS=3292 44.049198 92540.460938 52.918301 23230.470703 70.064697 32064.349609 83.048798 17727.939453 139.122604 61927.5 153.067596 45281.769531 154.064804 23933.109375 167.072601 70288.921875 167.117599 23534.919922 168.080399 27681.359375 178.064804 21330.839844 180.080505 388681.125 181.087997 33040.621094 182.096497 37486.230469 190.064896 41025.890625 191.072693 142545.265625 192.080597 190523.609375 194.096207 46595.480469 197.106995 45250.359375 207.067703 141761.703125 207.091507 92654.046875 208.0755 442075.4375 208.099197 128365.617188 221.107193 91821.40625 223.122803 160269.65625 225.102097 25868.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013937074 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocornine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=UJYGDMFEEDNVBF-OGGGUQDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937074 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937074 SCANS=3293 44.049099 88214.28125 52.917702 20411.150391 70.064598 37792.011719 139.122406 35937.621094 152.0616 18398.369141 153.069 109969.8125 154.064499 33878.070312 165.069397 34979.429688 167.072495 125288.796875 168.080093 25761.179688 178.064697 27001.929688 179.072403 25108.230469 180.0802 378972.40625 181.064194 30641.140625 181.087799 32664.519531 182.083099 27613.689453 182.096695 21494.529297 190.064697 55104.851562 191.072495 217291.4375 192.080307 161266.34375 193.075195 15306.009766 194.095993 35433.359375 197.106903 19853.400391 206.083405 16750.5 207.067398 222410.484375 207.091293 152597.875 208.075195 194242.703125 208.098907 75621.5625 220.099106 20344.019531 221.106995 61529.429688 223.122696 45940.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013937075 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergocornine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 INCHIAUX=UJYGDMFEEDNVBF-OGGGUQDZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937075 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937075 SCANS=3294 153.067993 60955.421875 167.072495 73831.773438 167.117294 48298.738281 180.0802 320693.0 190.064606 40436.011719 191.072495 172866.765625 192.080307 177997.15625 194.095901 43448.019531 195.112 39175.480469 197.106796 94490.460938 207.067398 171696.90625 207.091293 123761.28125 208.075195 733716.25 208.098907 107801.15625 221.106903 124231.09375 223.122498 758210.875 225.101807 328775.03125 261.138214 38285.210938 268.144196 553245.8125 277.154694 138108.3125 305.128387 224887.703125 348.170685 86563.617188 END IONS BEGIN IONS TITLE=CCMSLIB00013937076 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocorninine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1 INCHIAUX=UJYGDMFEEDNVBF-KMKPOGODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937076 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937076 SCANS=3295 52.917599 14846.740234 52.919201 20238.960938 52.9202 2383.709961 121.408096 797.76001 154.662506 3365.540039 154.678604 3060.97998 223.122406 45861.011719 268.144012 49702.539062 277.154297 54369.46875 305.128296 59525.691406 348.170685 50488.71875 485.084015 751.820007 544.29187 110745.078125 562.302429 14664.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013937077 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocorninine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1 INCHIAUX=UJYGDMFEEDNVBF-KMKPOGODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937077 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937077 SCANS=3296 83.048897 14684.900391 167.117798 28566.130859 191.072906 19907.660156 195.112793 44853.238281 208.075607 37024.910156 223.122894 570935.5625 225.102203 24099.359375 261.138702 47309.671875 268.144592 132160.546875 277.154907 404989.46875 305.128815 348147.3125 348.171112 83614.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013937078 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocorninine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1 INCHIAUX=UJYGDMFEEDNVBF-KMKPOGODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937078 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937078 SCANS=3297 83.048599 85469.507812 139.122498 27553.779297 153.065308 76243.390625 167.117401 221678.578125 180.080307 24287.359375 191.072601 62748.089844 192.080399 93630.773438 195.112396 183776.953125 208.075302 190687.5625 221.106995 128380.140625 223.122604 868553.5 224.128906 28417.910156 225.101898 33017.710938 251.117599 19285.230469 261.138489 53651.320312 268.144287 59574.191406 277.131989 89713.148438 277.156494 83893.0 305.12851 149985.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013937079 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocorninine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1 INCHIAUX=UJYGDMFEEDNVBF-KMKPOGODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937079 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937079 SCANS=3298 83.048599 85648.203125 139.122498 148571.890625 153.065399 132371.203125 154.064804 34326.878906 167.072601 55044.078125 167.117493 201007.46875 168.080307 34308.019531 180.080307 130697.28125 181.088104 41483.691406 182.0961 35829.730469 191.072601 99913.039062 192.080399 290035.21875 194.095993 62545.601562 195.112396 66072.382812 207.067505 30948.599609 208.075394 308382.34375 208.099106 82346.578125 209.082504 23759.310547 221.107101 252616.1875 223.122696 538057.3125 224.129807 41767.21875 249.138306 21755.330078 277.133392 62465.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013937080 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocorninine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1 INCHIAUX=UJYGDMFEEDNVBF-KMKPOGODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937080 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937080 SCANS=3299 44.049198 19362.369141 52.9189 20446.599609 70.064697 22713.75 83.048698 62098.171875 112.111702 15214.530273 139.122696 188519.078125 149.106995 17174.539062 153.065903 96481.109375 154.064804 48952.53125 165.069595 19972.160156 167.072693 128059.398438 167.117599 67661.882812 168.080399 45095.519531 178.064896 29028.75 180.080505 259023.53125 181.088303 65891.6875 182.096207 48848.011719 190.065002 27322.580078 191.0728 180098.296875 192.080597 372953.5625 194.096207 76598.507812 206.083801 20432.220703 207.067596 97124.226562 207.091507 78904.8125 208.0755 253312.875 208.099304 120655.359375 209.106903 24355.369141 220.099396 31794.490234 221.107193 221249.59375 222.114395 17623.619141 223.122803 207968.671875 224.130203 18538.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013937081 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocorninine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1 INCHIAUX=UJYGDMFEEDNVBF-KMKPOGODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937081 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937081 SCANS=3300 44.049198 21188.660156 52.918999 18055.630859 70.064697 30052.669922 83.048698 36025.679688 110.096001 18710.25 112.111603 28342.710938 139.122604 106369.4375 149.106995 23813.519531 153.067902 91302.1875 154.064697 61718.128906 165.069504 58727.660156 167.072601 202620.84375 168.080307 42349.191406 178.064804 29899.080078 179.072601 22292.480469 180.080399 316278.28125 181.064102 19520.650391 181.088196 50996.980469 182.096207 39288.28125 190.064804 40185.011719 191.072693 279326.5 192.080505 295015.65625 193.075394 21041.509766 194.0961 55643.789062 205.075806 31870.890625 206.083603 34297.539062 207.067596 156526.4375 207.0914 146433.515625 208.075394 121057.296875 208.099197 84597.101562 209.106903 19859.849609 220.099197 55953.390625 221.107101 141009.546875 223.122696 63067.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013937082 PEPMASS=562.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergocorninine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1 INCHIAUX=UJYGDMFEEDNVBF-KMKPOGODSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937082 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937082 SCANS=3301 83.048798 56331.800781 139.122696 91241.96875 153.066406 95838.601562 167.072693 123121.773438 167.117599 158454.703125 180.080505 222647.171875 191.072693 232306.546875 192.080505 316949.1875 194.096207 61990.390625 195.112503 119002.023438 207.067596 115492.71875 207.091507 107437.0 208.075394 323118.46875 208.099197 96425.289062 220.099396 48286.019531 221.107193 295089.21875 223.122803 982525.5 261.138611 83813.4375 268.144409 149223.703125 277.128906 75032.71875 277.154785 360103.3125 305.128601 541986.0 348.17099 128666.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013937083 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=HEFIYUQVAZFDEE-MKTPKCENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937083 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937083 SCANS=3302 43.274399 765.580017 52.9174 14931.929688 52.918499 13062.459961 52.9198 16883.269531 54.283199 825.849976 67.398598 768.080017 68.635201 702.650024 73.812202 832.679993 79.573997 855.0 125.886803 869.630005 150.127808 848.02002 154.662201 2649.929932 154.678497 3755.379883 158.407806 996.690002 176.616196 774.880005 187.010193 774.219971 208.074997 5342.649902 215.711304 925.700012 223.122696 98241.890625 225.1017 11553.769531 238.001602 838.099976 251.117706 1742.109985 268.144409 181400.25 269.148712 1040.349976 296.239014 854.0 305.12851 63507.0 325.154907 21374.570312 336.4151 819.940002 348.171204 56012.878906 464.685791 859.559998 495.889587 859.059998 592.293518 27849.529297 593.275879 884.289978 610.303772 44491.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013937084 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=HEFIYUQVAZFDEE-MKTPKCENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937084 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937084 SCANS=3303 70.064697 29687.160156 197.106796 54337.351562 208.075302 289045.59375 223.122604 723838.875 225.101807 250480.5625 243.112396 30137.039062 245.128204 21907.089844 251.117493 38334.261719 261.138306 34501.589844 268.144196 607883.5 277.133392 23633.859375 305.128387 243053.859375 325.154602 119624.15625 348.170898 84339.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013937085 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=HEFIYUQVAZFDEE-MKTPKCENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937085 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937085 SCANS=3304 40.574902 229.699997 40.604198 243.460007 40.6134 241.75 40.691002 240.949997 41.070702 271.799988 41.1479 225.889999 41.251499 249.809998 41.4645 231.229996 42.301498 275.790009 42.3578 239.679993 42.671501 240.509995 42.935501 300.329987 43.1227 299.700012 43.152802 296.119995 43.176102 291.320007 43.390499 340.670013 43.443699 266.230011 44.049099 58165.109375 44.051399 3277.639893 44.482601 300.290009 45.493698 253.309998 46.042 303.670013 46.3274 256.0 46.601898 296.200012 46.635101 261.519989 46.754398 300.690002 47.4063 270.369995 48.2971 241.990005 48.329102 268.320007 48.474998 255.389999 48.6987 261.700012 49.589401 242.850006 49.719898 258.130005 49.972301 257.890015 50.633499 259.950012 50.976898 280.970001 51.0998 288.190002 51.229198 258.559998 51.499901 248.320007 51.879902 270.640015 51.937698 268.480011 52.034199 259.130005 52.127499 237.360001 52.146301 291.290009 52.298901 287.179993 52.427898 263.829987 52.521999 287.910004 52.906502 295.820007 52.9174 6116.279785 52.918598 20292.810547 52.919701 9570.650391 52.920898 358.279999 53.557499 232.580002 53.759701 257.320007 54.398201 328.209991 55.245899 269.779999 55.954899 261.480011 56.835098 259.480011 56.838299 305.970001 56.879601 250.509995 57.0205 255.130005 57.7453 268.279999 58.2719 254.660004 58.765999 358.480011 59.9305 255.410004 60.291801 268.829987 61.024399 253.630005 61.534901 243.649994 62.0354 256.859985 62.111599 276.820007 62.4077 313.660004 62.415501 267.98999 62.439499 263.600006 65.001099 278.529999 65.165802 282.73999 65.401398 245.029999 65.620796 278.809998 65.755501 268.720001 67.123802 259.98999 67.210602 340.820007 68.310402 296.299988 68.587601 258.329987 68.8965 277.220001 68.923203 297.869995 69.3405 302.559998 70.064598 49432.46875 70.069 662.710022 70.662003 256.73999 72.0438 288.26001 72.412697 293.200012 72.523697 263.299988 72.574303 273.450012 73.8134 261.220001 73.852699 282.579987 74.042099 242.059998 74.334198 277.279999 74.4272 263.429993 74.622101 273.970001 74.818901 285.279999 75.119797 390.589996 75.987701 247.009995 77.2677 245.070007 77.989899 292.720001 78.102303 291.839996 80.2089 259.899994 81.0112 304.160004 83.048599 28617.429688 83.614304 331.429993 84.044296 262.209991 84.578598 321.910004 84.711098 287.420013 84.912498 277.450012 85.231499 305.160004 85.695 270.200012 86.358398 280.230011 86.692101 284.149994 88.103302 276.799988 88.407097 267.230011 88.922401 279.350006 89.345596 264.950012 90.944603 241.259995 91.0485 724.469971 91.053703 37731.671875 91.090103 317.890015 91.407501 267.700012 91.778397 249.660004 91.894402 280.679993 92.002502 253.860001 92.037498 285.839996 92.138901 307.429993 92.496597 329.589996 92.716301 295.429993 92.742302 259.459991 94.4758 304.640015 95.332901 259.089996 95.823601 268.149994 96.084396 282.529999 96.596497 300.880005 97.3237 255.860001 97.504204 251.0 97.989197 246.830002 100.592499 311.619995 100.821098 281.51001 101.741302 260.98999 102.348099 289.75 102.394501 274.130005 102.460197 255.0 102.503799 245.669998 102.626503 264.339996 103.667603 284.429993 103.879097 277.549988 105.753799 272.23999 106.455902 279.320007 107.295403 353.779999 108.0849 243.649994 109.422401 278.149994 110.673302 272.820007 110.950302 252.350006 111.202904 275.329987 111.209297 254.380005 113.070503 3596.280029 113.745598 283.170013 115.088799 260.200012 116.069801 1506.670044 116.5457 271.640015 117.1763 319.390015 120.080299 8360.379883 121.628502 280.459991 122.597603 318.440002 122.837502 507.369995 124.075302 1799.109985 125.401802 275.0 126.2761 252.899994 126.898598 253.639999 127.6884 277.670013 128.280502 255.139999 130.064896 2547.02002 132.199997 250.0 132.444 256.359985 133.058899 312.5 135.591797 280.779999 138.055206 314.540009 138.494293 274.0 140.802505 323.390015 141.770203 274.290009 145.380096 282.809998 146.295807 289.75 148.341705 556.909973 152.059296 596.909973 152.070099 23360.140625 153.045395 321.690002 153.622894 318.070007 154.064804 7402.27002 154.662201 1283.800049 154.678894 2364.72998 156.080704 2484.780029 156.283203 262.589996 156.948593 257.970001 157.301895 265.130005 161.317902 245.419998 166.048798 272.450012 167.072495 7120.140137 167.100693 260.5 168.067596 312.600006 168.080307 16375.320312 171.044601 314.290009 173.451599 285.700012 174.384506 271.899994 178.064896 3564.610107 180.0802 100219.632812 181.087402 4682.910156 182.0961 13398.179688 187.122604 7736.209961 188.549194 286.600006 188.886093 352.899994 189.230896 300.850006 189.657806 335.890015 189.713303 269.179993 189.8396 359.230011 190.014099 285.130005 190.064301 3355.290039 191.054199 503.230011 191.072495 44178.121094 192.062195 770.859985 192.080307 97034.90625 193.087799 5763.870117 194.095993 26967.009766 197.106796 123841.382812 198.110504 351.790009 200.470398 276.859985 201.228806 261.01001 203.921707 311.0 205.075607 1529.699951 206.059799 7408.669922 206.080399 346.600006 207.067596 10216.160156 207.091293 11905.469727 207.149994 268.579987 208.054398 1053.689941 208.075302 755914.6875 208.098602 39334.429688 208.772903 312.48999 209.080093 18634.429688 209.103195 1784.930054 213.392807 300.160004 213.886093 248.669998 214.630707 270.51001 215.117493 62013.328125 215.1418 290.019989 217.132507 1285.410034 220.0755 3630.409912 220.098404 1310.959961 221.106995 112025.773438 221.1315 673.26001 222.1138 7798.049805 223.122604 972798.875 223.147903 591.320007 223.9496 336.350006 224.127197 27848.480469 225.079803 431.059998 225.101807 323193.78125 225.122696 3816.76001 226.006897 289.5 226.105499 4540.850098 226.303207 308.820007 227.724197 271.769989 228.275803 279.579987 228.644897 284.339996 229.966202 255.580002 232.111801 1563.589966 234.099701 3880.25 234.388596 306.079987 234.847107 286.059998 235.123306 1661.969971 236.131104 276.26001 236.897003 265.320007 237.101898 22090.050781 238.552795 302.600006 238.805603 307.820007 240.816696 280.339996 241.353104 297.209991 243.112503 81324.25 244.650497 295.709991 245.128098 46792.0 246.390503 558.059998 249.104706 340.179993 249.138107 7745.450195 251.117401 18687.580078 253.120804 7413.620117 253.169693 751.01001 253.202194 277.809998 254.498093 340.76001 256.417114 314.329987 257.565094 334.329987 259.122711 8537.209961 259.88559 304.23999 261.138214 25671.080078 266.025513 245.669998 267.136292 2579.77002 267.427185 336.140015 268.144196 132668.40625 269.147308 1552.849976 277.133301 87607.609375 277.167603 962.51001 278.1362 1607.829956 278.632111 320.049988 279.531494 299.850006 287.119293 354.850006 293.371796 333.709991 296.887695 295.329987 305.128387 78872.1875 305.168915 527.440002 306.131989 1300.319946 307.646301 270.839996 310.081909 309.119995 320.175812 6663.339844 324.849487 280.390015 325.113586 364.589996 325.154388 20721.0 332.2229 315.910004 335.86441 325.579987 339.069 345.040009 344.399902 271.850006 348.170502 5809.25 348.746613 248.210007 349.872589 288.149994 353.045685 328.380005 355.859894 290.630005 358.230988 300.640015 359.843414 294.049988 360.058105 296.23999 362.801086 267.329987 363.305908 280.109985 369.261292 260.670013 385.076599 292.350006 390.510406 267.440002 392.133087 336.269989 400.975311 275.630005 401.0271 267.420013 401.640686 340.320007 411.383209 257.73999 412.207214 293.309998 417.819611 265.359985 418.921509 263.559998 424.216797 306.899994 429.262695 420.980011 431.828796 321.089996 441.974609 346.579987 451.114685 286.640015 453.880188 344.23999 456.337189 353.76001 456.974304 277.579987 458.408386 384.869995 463.594391 325.519989 467.587311 314.529999 473.531708 286.420013 477.34021 258.339996 480.173798 352.769989 494.532806 289.339996 496.076294 276.570007 496.832397 274.859985 510.871887 276.070007 516.998413 302.309998 517.645996 301.730011 525.132812 299.140015 565.624084 336.070007 570.939697 287.98999 585.112122 266.660004 586.784973 315.25 595.445679 276.690002 598.839722 369.700012 605.321289 355.869995 608.14093 284.019989 END IONS BEGIN IONS TITLE=CCMSLIB00013937086 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=HEFIYUQVAZFDEE-MKTPKCENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937086 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937086 SCANS=3305 44.049301 86363.578125 70.064903 59379.089844 83.048897 26999.919922 91.053902 96099.976562 120.080597 44473.910156 154.065002 25999.589844 167.072906 46105.839844 168.080704 30115.050781 178.065201 19377.029297 180.080795 321397.3125 181.088104 31201.019531 182.096497 44733.019531 187.122894 36468.28125 190.065094 24248.939453 191.072998 99668.03125 192.080795 245645.390625 194.096405 64387.320312 197.107407 89451.59375 207.067902 77661.890625 207.091797 48524.078125 208.075699 819890.0 208.099304 143999.984375 209.081207 22336.050781 215.117996 37055.160156 221.107498 170405.015625 223.123093 542465.9375 224.129105 22050.660156 225.102295 117763.273438 245.128693 20347.740234 277.134003 36439.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013937087 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=HEFIYUQVAZFDEE-MKTPKCENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937087 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937087 SCANS=3306 44.049301 90017.039062 70.064903 55827.660156 91.053902 85350.570312 120.080597 65464.109375 153.069595 46713.960938 154.065002 37203.238281 165.069794 23296.429688 167.0728 113566.476562 168.080505 36917.820312 178.065094 31509.130859 180.080704 473356.53125 181.064697 22928.009766 181.088104 53372.96875 182.096603 54268.648438 187.122894 24000.939453 190.065201 63407.859375 191.072906 224229.0625 192.080704 287170.4375 194.096405 69572.148438 197.1073 47406.390625 207.067902 215648.609375 207.091705 135375.796875 208.075699 518972.84375 208.099396 155536.734375 221.107407 142407.953125 223.123093 183206.0625 225.102402 21839.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013937088 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=HEFIYUQVAZFDEE-MKTPKCENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937088 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937088 SCANS=3307 44.049198 89902.851562 70.064697 51393.328125 91.053802 67653.4375 98.059601 20983.369141 120.080399 60680.660156 152.0616 31473.630859 153.069397 150652.125 154.064697 46554.738281 160.111694 18474.339844 164.061707 22542.359375 165.069504 57554.339844 167.072601 191663.484375 168.0802 37641.75 178.064804 37845.078125 179.072495 37783.449219 180.080399 455752.53125 181.064194 47411.480469 181.087799 48318.488281 182.083099 29690.890625 182.096603 29545.630859 190.064804 81800.679688 191.072601 323368.71875 192.080399 229766.4375 193.075394 21543.130859 194.0961 50969.328125 197.106995 18956.470703 205.075806 18221.910156 206.083694 25141.199219 207.067596 322468.4375 207.0914 208640.625 208.075302 217749.734375 208.098999 90831.8125 220.099304 37045.25 221.107101 92802.4375 223.122696 51730.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013937089 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergocristine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=HEFIYUQVAZFDEE-MKTPKCENSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937089 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937089 SCANS=3308 91.053802 59307.0 167.072495 93545.25 180.080307 395535.53125 190.064804 57129.03125 191.072601 229772.453125 192.080307 275348.34375 194.095993 64780.160156 197.106903 135161.4375 207.067505 226772.65625 207.0914 146044.203125 208.075302 1051113.625 208.098907 149361.6875 215.117599 53287.820312 221.107101 224994.78125 223.122604 1249784.25 225.101807 397119.59375 243.112595 89854.101562 245.128296 59772.429688 261.138397 56467.050781 268.144409 678147.8125 277.133392 146482.65625 305.128601 433674.5625 325.154785 253352.671875 348.17099 187235.15625 610.302979 56293.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013937090 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristinine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1 INCHIAUX=HEFIYUQVAZFDEE-NASJTFDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937090 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937090 SCANS=3309 52.917 7399.439941 52.918499 20103.300781 52.919701 12660.19043 52.9207 2773.120117 154.661606 1821.339966 154.678299 2026.25 223.122696 81899.507812 268.144196 30580.369141 305.0914 1164.040039 305.128601 61617.019531 325.154785 31481.210938 348.170807 66303.023438 592.292297 38681.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013937091 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristinine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1 INCHIAUX=HEFIYUQVAZFDEE-NASJTFDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937091 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937091 SCANS=3310 83.048698 11954.5 191.072693 18907.759766 192.080307 8563.969727 197.107407 4620.560059 208.075394 47119.648438 215.117599 17504.730469 221.106995 14286.879883 223.122696 652040.8125 224.126694 12599.919922 225.101807 18369.779297 243.112701 54315.230469 245.128403 5915.540039 251.117599 8139.52002 261.138611 45383.519531 268.144287 81561.46875 277.133606 30185.820312 305.128601 356313.9375 306.131805 8443.240234 325.154785 184183.015625 348.171112 82786.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013937092 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristinine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1 INCHIAUX=HEFIYUQVAZFDEE-NASJTFDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937092 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937092 SCANS=3311 52.919399 24787.089844 83.048599 51587.910156 91.053703 73691.328125 180.080307 28664.029297 187.122498 19505.310547 191.072601 53800.050781 192.080399 110351.992188 194.0961 22420.279297 208.075394 186214.875 208.098694 20054.160156 215.117599 111852.21875 221.106995 149251.328125 223.122696 806483.0 224.128494 35199.53125 225.102005 18949.949219 243.112595 142625.6875 261.138611 37387.269531 268.144501 27464.490234 277.133514 137123.296875 305.128601 125696.429688 325.154694 29921.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013937093 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristinine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1 INCHIAUX=HEFIYUQVAZFDEE-NASJTFDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937093 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937093 SCANS=3312 52.918201 24947.589844 70.064598 17587.789062 83.048599 48490.011719 91.053703 166028.703125 154.064606 40347.230469 167.072495 61991.109375 168.0802 33717.199219 178.064697 19262.029297 180.080307 135626.40625 181.088104 49813.21875 182.0961 37939.03125 187.122498 65673.226562 191.072601 92538.820312 192.080399 307358.53125 194.095993 62620.300781 207.067596 35718.71875 207.0914 24907.910156 208.075302 277133.53125 208.099106 84806.757812 209.082397 26330.789062 215.117599 60809.730469 221.106995 244696.015625 223.122604 453343.03125 224.129501 41001.390625 243.112503 25820.529297 249.138306 20460.050781 277.133514 58205.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013937094 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristinine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1 INCHIAUX=HEFIYUQVAZFDEE-NASJTFDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937094 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937094 SCANS=3313 70.064903 18766.480469 83.048897 32921.300781 91.054001 151256.296875 153.069199 19097.480469 154.065002 47343.980469 160.112 31242.929688 165.069702 22098.839844 167.072906 130541.9375 168.080597 41233.121094 178.065094 29862.080078 180.080704 238393.484375 181.088394 68237.992188 182.096405 48333.25 187.123001 43045.410156 190.065201 25129.859375 191.072998 172430.3125 192.080704 345199.84375 194.096405 70733.976562 207.067795 96884.460938 207.091705 78617.726562 208.075607 210622.453125 208.099396 105440.351562 209.107101 23648.779297 220.099594 32680.550781 221.107407 202194.234375 223.123093 160271.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013937095 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergocristinine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1 INCHIAUX=HEFIYUQVAZFDEE-NASJTFDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937095 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937095 SCANS=3314 44.049198 14338.330078 52.9179 21507.740234 70.064697 16410.169922 83.048698 18159.130859 91.053703 117353.992188 120.080299 13168.400391 152.061295 17006.910156 153.069305 73870.421875 154.064697 59134.871094 160.111694 34866.53125 164.0616 16209.379883 165.069397 59974.53125 167.072495 211712.96875 168.080093 39176.308594 178.064697 29541.259766 179.072403 21533.119141 180.080307 284767.53125 181.063507 21993.789062 181.087906 53085.089844 182.0961 34951.0 187.122498 13592.019531 190.064697 38640.128906 191.072601 271457.625 192.080307 269725.21875 193.075302 18635.410156 194.095993 50427.449219 205.075699 33409.140625 206.083603 33636.519531 207.067505 146534.640625 207.0914 136971.34375 208.075195 97612.390625 208.099106 67215.398438 209.106796 21177.089844 220.099197 56905.820312 221.106995 124852.101562 223.122604 44965.761719 END IONS BEGIN IONS TITLE=CCMSLIB00013937096 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergocristinine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1 INCHIAUX=HEFIYUQVAZFDEE-NASJTFDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937096 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937096 SCANS=3315 91.053802 105671.578125 167.072693 111026.007812 180.080399 193574.5 181.088104 48465.101562 191.072693 197032.296875 192.080505 323194.0625 194.096207 65855.726562 207.067596 98205.023438 207.091507 84944.84375 208.075394 307546.25 208.099197 90824.273438 215.117706 98925.148438 220.099396 46115.558594 221.107193 312185.875 223.122803 1069675.625 224.128906 49790.050781 243.112701 158887.03125 261.138611 76888.648438 268.144501 107867.820312 277.133606 222319.8125 305.128693 660418.25 325.154907 407659.03125 348.171112 188355.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013937097 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptinine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1 INCHIAUX=YDOTUXAWKBPQJW-JJANYQHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937097 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937097 SCANS=3316 52.917198 8663.530273 52.9189 27670.400391 52.9202 6331.560059 154.678207 4705.779785 223.101395 1596.560059 223.122406 78324.476562 225.102203 2294.129883 268.144012 64118.960938 291.1698 49819.410156 305.090607 1425.410034 305.128204 79967.3125 348.170593 79775.289062 558.307373 159447.34375 559.311401 2053.530029 576.318115 19147.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013937098 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptinine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1 INCHIAUX=YDOTUXAWKBPQJW-JJANYQHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937098 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937098 SCANS=3317 83.048897 17723.400391 181.133301 37181.5 191.072906 23510.570312 208.075607 61165.851562 209.128403 43126.320312 221.107193 17416.400391 223.122894 944347.75 225.102097 30279.939453 261.138702 59117.359375 268.144501 139008.71875 277.133606 34191.648438 291.170502 354367.8125 305.128693 501302.0625 348.171112 145528.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013937099 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptinine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1 INCHIAUX=YDOTUXAWKBPQJW-JJANYQHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937099 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937099 SCANS=3318 83.048599 100233.203125 153.138199 37465.050781 180.080399 39389.878906 181.133102 257605.984375 191.072601 71005.4375 192.080399 146393.703125 208.075394 275883.84375 209.128098 159076.3125 221.107101 207736.484375 223.122696 1339157.0 224.128799 48752.148438 225.1017 35126.03125 261.138489 56838.308594 268.144409 60899.351562 277.133514 200134.046875 291.170288 90240.070312 305.128601 207331.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013937100 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptinine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1 INCHIAUX=YDOTUXAWKBPQJW-JJANYQHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937100 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937100 SCANS=3319 83.048698 96017.546875 153.138306 168111.65625 154.064804 54667.199219 167.072693 83924.078125 168.080399 51502.871094 180.080399 185499.625 181.088196 66626.773438 181.133194 199763.65625 182.0961 53701.851562 191.072693 123488.453125 192.080505 430512.03125 194.0961 92326.757812 207.067596 43702.371094 207.091507 33321.570312 208.075394 419384.375 208.099197 120978.90625 209.082596 36460.871094 209.128403 47928.289062 221.107101 375403.875 223.122696 789721.625 224.129807 66572.367188 249.138397 31146.650391 277.133606 92633.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013937101 PEPMASS=576.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptinine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1 INCHIAUX=YDOTUXAWKBPQJW-JJANYQHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937101 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937101 SCANS=3320 70.064796 30807.859375 83.048798 67517.78125 124.111801 56455.160156 153.138397 157755.453125 154.064804 68979.6875 165.069702 31763.759766 167.072693 187853.1875 168.080399 63374.300781 178.064896 40675.46875 180.080505 346296.0 181.088196 95611.703125 181.133301 53711.738281 182.096298 76669.132812 190.065002 38262.519531 191.0728 239847.875 192.080597 530447.5625 194.096207 112056.078125 207.067703 136907.328125 207.091599 115773.070312 208.0755 328136.09375 208.099396 171142.34375 209.106903 39010.230469 220.099503 42677.300781 221.107193 327803.875 222.114304 26218.630859 223.122894 289077.34375 224.130096 26660.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013937102 PEPMASS=576.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=alpha-Ergocryptinine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1 INCHIAUX=YDOTUXAWKBPQJW-JJANYQHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937102 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937102 SCANS=3321 44.049301 27231.429688 52.918999 18221.5 70.065002 34915.859375 82.065002 15606.509766 83.049004 39704.539062 111.091499 18024.080078 124.112 56406.140625 126.127701 23394.380859 152.061996 20641.589844 153.069794 96926.828125 153.138702 63909.441406 154.065094 87523.429688 164.062103 20934.070312 165.069901 85487.46875 167.072906 302680.96875 168.080704 61389.890625 178.065201 42711.320312 179.072998 27285.529297 180.080795 421906.53125 181.064804 26335.189453 181.088501 76125.492188 182.096497 56614.828125 190.065201 56090.238281 191.073105 378677.53125 192.080795 419614.0 193.075897 27653.140625 194.096497 80620.75 205.076202 46557.359375 206.084106 44449.21875 207.067993 218636.34375 207.091797 203707.40625 208.075699 160576.4375 208.099594 116539.75 209.107407 32173.119141 220.099792 84011.929688 221.107498 200079.9375 222.1147 19847.5 223.123199 85507.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937103 PEPMASS=576.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="alpha-Ergocryptinine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C INCHI=InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1 INCHIAUX=YDOTUXAWKBPQJW-JJANYQHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937103 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937103 SCANS=3322 83.048897 63581.128906 153.138397 87095.273438 154.065002 58895.128906 167.0728 170181.65625 168.080505 51544.140625 180.080597 298617.75 181.088303 65057.378906 181.133408 180115.46875 182.096405 56388.761719 191.072906 292926.625 192.080704 468751.875 194.096298 92539.273438 207.067795 158031.375 207.091705 147954.703125 208.075607 432484.03125 208.099304 137926.4375 209.128494 103638.726562 220.099594 72222.351562 221.1073 440338.9375 223.122894 1509702.25 224.129395 62723.839844 261.138794 89986.148438 268.144592 159004.109375 277.133698 282747.0 291.170593 419716.21875 305.128815 808399.0625 348.171204 231183.21875 558.307617 59537.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013937104 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosinine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1 INCHIAUX=NESVMZOPWPCFAU-YTVPIDCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937104 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937104 SCANS=3323 40.017799 1058.310059 40.957699 1173.880005 42.599701 626.219971 43.891701 580.22998 44.846001 691.400024 45.4459 1220.02002 45.887199 741.390015 47.043301 1180.459961 49.176899 1087.349976 52.568001 639.400024 52.917599 21873.820312 52.9189 15699.919922 52.920101 15186.040039 53.089401 664.26001 54.916599 512.969971 56.197701 598.960022 57.812599 1136.01001 58.479198 768.619995 58.889999 1156.579956 59.525501 1173.469971 60.452 613.669983 62.9552 588.690002 74.220901 524.51001 76.7313 1306.709961 82.715202 646.809998 84.913902 699.75 88.545403 502.769989 92.651802 1336.530029 115.021004 1235.02002 116.017998 1075.73999 116.818199 1297.890015 118.682999 661.719971 119.276199 1414.640015 122.4002 735.830017 127.445 1256.560059 149.987595 1223.640015 154.661697 3326.340088 154.678406 1182.22998 158.195099 1211.890015 168.187393 579.130005 197.048599 897.630005 199.067001 1351.130005 208.075394 2251.100098 220.423096 1395.98999 223.098801 2639.159912 223.122498 235488.578125 224.126907 2725.679932 225.102005 7836.47998 233.106796 2678.050049 249.048401 1468.73999 263.138702 43752.429688 265.48941 1308.369995 268.144104 109758.640625 277.096893 107156.679688 277.372314 1244.719971 289.380493 1138.050049 320.139099 59034.140625 323.68869 688.539978 332.986603 762.369995 451.214203 1325.910034 487.963501 1229.920044 502.280701 3159.370117 505.248993 2158.459961 530.275879 357584.8125 531.278503 21657.679688 548.286011 87300.046875 549.293823 2939.219971 END IONS BEGIN IONS TITLE=CCMSLIB00013937105 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosinine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1 INCHIAUX=NESVMZOPWPCFAU-YTVPIDCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937105 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937105 SCANS=3324 44.049198 3961.330078 52.917999 2875.060059 52.9188 1682.939941 52.9198 721.47998 52.9207 1343.97998 70.064697 5627.410156 89.059402 3387.360107 116.070198 1596.180054 133.085907 828.400024 154.663101 2687.709961 154.679001 1314.719971 167.074005 740.599976 180.080994 1405.790039 191.072601 23754.900391 192.0802 11144.25 194.096405 997.390015 197.107101 3444.120117 208.075302 140659.6875 209.078705 1788.51001 211.143906 4235.160156 220.101196 709.799988 221.107101 30337.359375 222.112503 2288.879883 222.297607 1082.670044 223.122498 2126632.25 223.951294 1071.969971 224.125793 67195.34375 225.101807 48002.941406 231.091202 10841.759766 233.106903 66799.148438 234.110001 1311.219971 235.123001 2074.459961 249.101898 26656.230469 251.117493 37157.199219 252.170395 4070.139893 263.138702 374512.3125 264.141907 11099.769531 266.128693 2336.370117 267.109894 3674.389893 267.13681 10862.570312 268.144196 220679.015625 269.147614 5180.299805 277.096985 423104.875 278.100311 15597.320312 279.112915 1256.72998 280.164886 2748.97998 281.149902 2256.52002 292.144196 21040.550781 320.139191 92831.289062 321.142487 4904.049805 322.154999 1385.219971 502.280212 7719.609863 530.275818 15203.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013937106 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosinine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1 INCHIAUX=NESVMZOPWPCFAU-YTVPIDCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937106 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937106 SCANS=3325 180.080307 47117.558594 191.072495 63941.789062 192.080307 206123.484375 194.095993 46585.351562 207.075394 29786.189453 208.075302 454122.125 208.098801 46153.820312 221.106995 357039.78125 223.122604 2532800.25 224.126205 90763.921875 225.101807 49558.421875 231.091293 37916.269531 233.106903 70384.609375 249.102005 117937.289062 251.117599 55879.300781 263.138702 269743.0 268.144196 86074.390625 277.097107 148216.609375 292.144409 32206.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013937107 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosinine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1 INCHIAUX=NESVMZOPWPCFAU-YTVPIDCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937107 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937107 SCANS=3326 167.072495 50512.371094 168.0802 52554.851562 180.080307 219452.21875 182.095993 78942.789062 191.072495 139940.765625 192.080307 687574.5625 194.095901 147647.625 207.072403 71923.929688 207.092499 34434.121094 208.075302 578288.5 208.098999 221258.515625 209.081406 40510.5 220.083801 40747.160156 221.106995 652483.3125 222.113098 46649.738281 223.122498 1347066.875 224.127304 63986.0 249.101898 84021.1875 263.138794 80609.523438 END IONS BEGIN IONS TITLE=CCMSLIB00013937108 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosinine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1 INCHIAUX=NESVMZOPWPCFAU-YTVPIDCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937108 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937108 SCANS=3327 44.049099 37467.351562 70.064598 29403.240234 153.069397 33958.539062 154.064697 63444.21875 156.080307 33027.960938 165.069305 45395.808594 167.072601 182500.578125 168.0802 78865.453125 180.080399 429213.59375 181.087296 35550.710938 182.0961 109537.53125 190.064804 63719.640625 191.072601 321351.875 192.080399 813119.9375 193.075104 25418.419922 193.087708 29343.470703 194.095993 170891.75 207.068298 182792.5 207.091599 166175.734375 208.075302 397916.0 208.099106 286076.28125 209.081497 29751.509766 209.105698 23877.050781 220.081894 25196.789062 220.099792 50956.960938 221.107101 539862.625 222.113602 50549.699219 223.122696 463803.8125 224.128296 29850.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013937109 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergosinine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1 INCHIAUX=NESVMZOPWPCFAU-YTVPIDCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937109 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937109 SCANS=3328 44.049198 41742.488281 52.9179 23896.539062 70.064697 34288.988281 129.069504 20008.199219 152.061798 28825.349609 153.069107 133937.640625 154.064804 96317.898438 156.080399 21119.150391 164.061401 28132.130859 165.069504 122959.15625 167.073105 367434.625 168.080093 79687.507812 178.065704 22863.529297 179.072906 28366.550781 180.080505 514334.9375 181.064194 40485.179688 181.087494 50328.96875 182.096207 80953.0625 190.064896 86187.890625 191.072693 517479.96875 192.080399 617412.125 193.079605 69968.070312 194.096207 125524.6875 195.076202 20229.230469 205.075897 59630.851562 206.083694 58304.988281 207.067795 290182.8125 207.091507 323129.28125 208.075302 179444.5625 208.099197 186099.953125 209.1064 24212.349609 220.099396 114850.976562 221.107101 319360.8125 222.1138 36065.21875 223.122894 124080.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013937110 PEPMASS=548.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergosinine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=C5C(=CC=C6)C4=C3)O[C@@]21O INCHI=InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1 INCHIAUX=NESVMZOPWPCFAU-YTVPIDCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937110 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937110 SCANS=3329 70.064903 20679.070312 152.061996 22389.599609 153.069702 70605.992188 154.065002 57830.71875 156.080597 20409.480469 164.061996 22141.720703 165.069702 76072.398438 167.0728 213185.65625 168.080399 59797.671875 180.080704 369929.21875 181.064407 25713.439453 181.087799 30725.050781 182.096405 75884.609375 190.065094 64293.808594 191.072906 410769.0625 192.080597 705560.3125 193.075699 35129.761719 193.089096 21610.109375 194.096298 147099.453125 205.076096 55455.128906 206.083893 44227.910156 207.068604 217430.734375 207.091797 234816.0625 208.075607 617110.625 208.099197 243731.625 209.081497 33842.171875 209.106201 22675.519531 220.099899 95236.601562 221.107407 741276.9375 222.113693 58615.640625 223.122894 2817825.75 224.126907 107873.570312 225.102005 58116.070312 231.091797 42457.179688 233.107407 83313.476562 249.102402 146856.3125 251.117996 74794.507812 263.139191 479012.625 268.144592 204361.09375 277.097504 419879.09375 292.144714 61515.710938 320.139801 92813.046875 502.281403 60448.070312 530.276428 75933.617188 END IONS BEGIN IONS TITLE=CCMSLIB00013937111 PEPMASS=582.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=XCGSFFUVFURLIX-VFGNJEKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937111 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937111 SCANS=3330 52.916801 1326.300049 52.918098 17523.019531 52.919399 13691.269531 154.662506 1791.670044 154.679001 2106.959961 208.075302 11665.540039 223.122696 123941.0 225.102097 10695.759766 251.117905 7235.259766 268.144501 83223.140625 277.097198 28321.679688 297.123901 6880.640137 320.139496 24991.25 564.261719 24779.490234 582.272217 40501.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013937112 PEPMASS=582.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=XCGSFFUVFURLIX-VFGNJEKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937112 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937112 SCANS=3331 44.049301 7143.259766 52.917599 4543.02002 70.064697 14658.740234 180.080307 13778.990234 191.072906 8087.649902 192.080505 7256.5 197.106903 14525.389648 208.075394 432236.5625 221.1073 20499.720703 223.122696 1027489.3125 224.126495 14231.849609 225.102005 211410.0625 231.091095 5133.759766 233.107101 20594.900391 237.102203 6831.939941 245.128204 9198.870117 249.102203 25619.080078 251.117706 65797.78125 267.13681 12083.040039 268.144409 377167.4375 277.097198 144306.390625 292.144409 26311.439453 297.123505 95270.75 314.149506 8827.820312 320.139404 52810.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013937113 PEPMASS=582.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=XCGSFFUVFURLIX-VFGNJEKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937113 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937113 SCANS=3332 44.049198 47124.761719 52.917702 13706.370117 52.919102 15861.799805 70.064697 49223.339844 120.080399 11110.259766 151.049805 14750.290039 168.080399 11642.700195 180.080399 104659.570312 182.096207 14029.240234 191.0728 24662.800781 192.080399 98506.960938 194.0961 26699.810547 197.106995 41669.769531 206.067093 11553.790039 207.067795 12738.040039 207.091507 9525.929688 208.075394 929448.5 208.098694 48464.730469 209.079605 12665.570312 221.107101 143126.984375 222.114395 15300.009766 223.122696 1202150.375 224.126999 21843.699219 225.101898 223644.984375 231.091507 13202.709961 233.106903 19724.050781 237.101807 13897.19043 245.128296 39512.390625 249.102097 53338.140625 251.117706 20699.099609 268.144409 90248.648438 277.097107 43399.238281 292.144287 14230.169922 297.123505 50740.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013937114 PEPMASS=582.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=XCGSFFUVFURLIX-VFGNJEKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937114 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937114 SCANS=3333 44.049301 68444.210938 70.064903 58547.738281 120.080704 54640.300781 180.080795 277416.84375 182.096497 49383.738281 191.073105 93329.171875 192.080795 263769.15625 194.096497 68195.96875 206.068298 38834.300781 207.067993 86186.53125 207.091797 52245.011719 208.075806 889401.125 208.099396 165850.515625 221.107498 220431.1875 223.123199 616456.875 225.102295 77495.367188 END IONS BEGIN IONS TITLE=CCMSLIB00013937115 PEPMASS=582.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=XCGSFFUVFURLIX-VFGNJEKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937115 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937115 SCANS=3334 44.049198 71409.15625 70.064796 51663.21875 120.080399 75685.570312 153.069595 42088.03125 154.064804 27248.5 165.069595 24844.560547 167.072693 88848.007812 168.080505 35286.730469 180.080597 394169.53125 181.063705 34187.789062 181.087906 26998.880859 182.096405 51202.039062 190.065002 72975.570312 191.0728 230028.96875 192.080597 300260.71875 194.096298 69917.0 197.1073 22522.289062 206.067596 22305.410156 207.067703 246415.203125 207.091599 144159.21875 208.075607 520836.6875 208.099304 165836.96875 220.099396 23292.990234 221.1073 175755.25 222.114395 17218.400391 223.123001 200165.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013937116 PEPMASS=582.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=XCGSFFUVFURLIX-VFGNJEKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937116 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937116 SCANS=3335 44.049099 80783.070312 52.918499 18328.580078 70.064598 52025.988281 91.053802 16900.400391 98.059502 21802.160156 120.080299 72344.9375 152.0616 32986.738281 153.069305 139063.046875 154.064606 37507.058594 164.061493 26005.070312 165.069397 56480.199219 167.072495 164065.515625 168.080093 32029.169922 178.064606 26293.75 179.072403 38689.871094 180.057907 17089.380859 180.080307 378130.90625 181.063507 59939.648438 181.087799 34885.339844 182.082108 12967.019531 182.096405 34694.148438 190.064697 89702.96875 191.072495 337339.25 192.080307 228465.015625 193.075394 22470.470703 194.095993 49520.011719 205.075699 18985.570312 206.083801 21738.919922 207.067505 345208.625 207.091293 229379.203125 208.075195 200746.5 208.098907 96286.132812 220.099197 40577.199219 221.106995 107939.28125 223.122604 55177.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013937117 PEPMASS=582.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergotamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C[C@@H](C=C2[C@H]1CC1=CNC3=CC=CC2=C13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)N2C1=O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=XCGSFFUVFURLIX-VFGNJEKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937117 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937117 SCANS=3336 167.072495 83971.289062 180.080307 349381.0625 191.072601 240518.34375 192.080307 277731.375 194.095993 72440.710938 207.067505 276209.75 207.0914 177459.9375 208.075302 1208611.625 208.098907 158605.796875 221.106995 286394.28125 223.122604 1526732.25 225.101807 283144.5625 249.102005 83124.171875 268.144287 389319.5 277.097107 175668.40625 297.123291 196416.640625 320.139404 82194.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013937118 PEPMASS=582.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotaminine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1 INCHIAUX=XCGSFFUVFURLIX-BRMNWJGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937118 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937118 SCANS=3337 52.917198 10837.730469 52.918499 17186.410156 52.919701 14622.169922 223.122696 254475.46875 225.101898 7116.620117 268.144501 72950.90625 277.097198 92202.710938 297.123596 39910.738281 320.139801 61885.871094 564.263916 121496.890625 582.271301 13419.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013937119 PEPMASS=582.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotaminine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1 INCHIAUX=XCGSFFUVFURLIX-BRMNWJGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937119 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937119 SCANS=3338 191.072906 20968.390625 192.080597 11378.519531 208.0755 151355.96875 221.107407 36143.308594 223.122803 2054618.375 224.126099 28633.050781 225.102005 42264.960938 231.091507 11839.669922 233.107101 70071.15625 249.102097 27953.419922 251.117706 36102.820312 267.136688 9999.040039 268.144409 175598.78125 277.097198 411755.875 292.144409 20695.830078 297.123413 292140.625 320.139496 88242.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937120 PEPMASS=582.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotaminine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1 INCHIAUX=XCGSFFUVFURLIX-BRMNWJGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937120 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937120 SCANS=3339 44.049099 11570.580078 52.918301 10523.669922 52.919102 10365.019531 70.064598 17990.529297 151.049698 64751.769531 168.0802 13419.200195 180.0802 53239.269531 182.095795 21177.369141 191.072403 67630.257812 192.0802 233894.953125 194.095901 51523.378906 206.067902 54822.351562 207.091202 9891.730469 208.075195 432365.0625 208.098801 54613.410156 209.081497 12408.450195 221.106903 373737.09375 222.113007 13374.339844 223.122498 2244428.5 224.126602 35890.128906 225.1017 37893.730469 231.091095 38883.03125 233.106796 64070.628906 245.127808 17329.099609 249.101898 128282.507812 251.117401 40960.449219 268.144012 58010.199219 269.128204 14818.410156 277.096802 132163.625 292.144287 27815.25 297.123108 158938.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013937121 PEPMASS=582.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotaminine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1 INCHIAUX=XCGSFFUVFURLIX-BRMNWJGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937121 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937121 SCANS=3340 151.049606 102246.148438 167.072403 56232.738281 168.0802 48798.070312 180.0802 218742.125 182.095901 80339.257812 191.072495 147810.046875 192.0802 676988.625 194.095901 144264.28125 206.067993 139375.296875 207.067398 62097.359375 207.091293 60130.769531 208.075195 511172.71875 208.098999 211841.484375 221.106903 614886.5 223.122498 1118723.75 249.101898 75169.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937122 PEPMASS=582.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotaminine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1 INCHIAUX=XCGSFFUVFURLIX-BRMNWJGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937122 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937122 SCANS=3341 114.054604 44249.199219 154.064804 61231.289062 165.069595 49604.03125 167.072693 197848.96875 168.080399 72810.929688 180.080505 410579.15625 181.061798 51205.5 182.096298 101167.25 190.065002 61981.058594 191.0728 328924.78125 192.080597 762394.3125 194.096207 162963.03125 206.0681 75131.351562 207.067795 184945.4375 207.091599 185527.703125 208.0755 339128.34375 208.099396 263917.375 220.099503 66414.367188 221.1073 503795.5625 222.114502 40338.898438 223.122894 371991.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013937123 PEPMASS=582.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergotaminine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1 INCHIAUX=XCGSFFUVFURLIX-BRMNWJGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937123 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937123 SCANS=3342 44.049198 31038.080078 70.064697 26189.880859 91.053703 30202.869141 114.054497 31120.839844 120.080299 34988.339844 152.061493 30747.669922 153.069397 129253.5 154.064697 89497.882812 164.0616 28788.310547 165.069397 127959.679688 167.072495 351471.6875 168.0802 69568.34375 179.072495 32053.179688 180.080307 466474.0 181.061996 74077.09375 181.088104 44819.550781 182.0961 70259.679688 190.064804 78337.992188 191.072601 500185.65625 192.080399 568610.625 193.075607 51550.410156 194.095993 109292.078125 205.075699 66283.242188 206.083801 53764.019531 207.067505 268975.5 207.0914 305568.0 208.075302 142863.625 208.099106 155100.609375 220.099106 116708.976562 221.106995 285185.6875 222.114197 27828.640625 223.122604 94629.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013937124 PEPMASS=582.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergotaminine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@]3([H])CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1 INCHIAUX=XCGSFFUVFURLIX-BRMNWJGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937124 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937124 SCANS=3343 167.072693 172796.921875 180.080399 333484.125 182.096207 72550.90625 190.064804 58643.078125 191.072693 364700.28125 192.080505 677016.8125 194.0961 141018.28125 206.067993 91955.609375 207.067596 198523.390625 207.091507 217829.8125 208.075394 577237.125 208.099197 222045.5625 220.099304 100429.25 221.107101 728393.9375 223.122696 2752114.5 233.106995 88203.492188 249.102097 161782.765625 251.117599 66675.796875 268.144287 187490.265625 277.096985 498078.3125 292.144409 62775.261719 297.123199 598591.0 320.139191 119694.289062 564.260193 79410.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013937125 PEPMASS=534.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergovaline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1 INCHIAUX=BGHDUTQZGWOQIA-VQSKNWBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937125 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937125 SCANS=3344 52.917999 19377.269531 52.919399 11810.860352 52.920399 2207.02002 154.662506 3760.659912 154.679199 3135.149902 208.075699 4437.779785 223.122696 31931.060547 225.101898 5207.240234 249.123398 6894.790039 251.118103 1807.089966 268.144196 65465.441406 277.096802 15465.030273 320.139313 11232.339844 516.260681 30938.519531 534.271484 56915.679688 534.362976 1159.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013937126 PEPMASS=534.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergovaline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1 INCHIAUX=BGHDUTQZGWOQIA-VQSKNWBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937126 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937126 SCANS=3345 44.049301 4137.439941 52.917801 4262.120117 52.919701 3972.030029 180.080399 3925.47998 191.0728 4165.470215 197.107101 4613.930176 208.0755 158115.828125 221.107407 5200.5 223.122803 472531.0 225.102097 107770.242188 233.107193 14915.650391 249.123398 111708.859375 251.117905 32625.869141 267.136902 7971.569824 268.144592 266626.0 277.09729 103421.421875 292.144592 9999.929688 320.139709 28571.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013937127 PEPMASS=534.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergovaline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1 INCHIAUX=BGHDUTQZGWOQIA-VQSKNWBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937127 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937127 SCANS=3346 44.049099 27763.810547 52.917599 16563.039062 52.919601 19330.869141 70.064598 14606.5 180.0802 45089.308594 191.072601 15803.80957 192.080399 46079.511719 197.106796 20007.470703 197.128006 14640.299805 208.075195 420064.1875 208.098495 18595.75 221.107101 71337.96875 223.122604 695266.75 225.101807 143156.84375 233.106995 19396.810547 249.100403 20042.720703 249.123596 85346.4375 251.117599 19432.349609 268.144196 80677.710938 277.097198 36393.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013937128 PEPMASS=534.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergovaline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1 INCHIAUX=BGHDUTQZGWOQIA-VQSKNWBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937128 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937128 SCANS=3347 44.049301 47375.261719 52.9174 12976.589844 52.9198 13539.169922 70.064796 19192.660156 168.080795 15087.049805 180.080704 147645.703125 182.096405 25455.929688 191.072906 47417.339844 192.080704 148697.09375 194.096298 39244.828125 197.1073 23749.75 197.128601 15737.620117 207.070999 39597.308594 207.092606 15800.639648 208.075699 466110.53125 208.099304 85394.796875 221.1073 136472.46875 223.123001 411848.53125 225.102402 54265.308594 249.100998 17178.359375 249.1241 28644.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013937129 PEPMASS=534.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergovaline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1 INCHIAUX=BGHDUTQZGWOQIA-VQSKNWBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937129 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937129 SCANS=3348 44.049099 48761.75 52.917801 14515.730469 52.918999 11565.150391 70.064697 21562.169922 72.080299 13103.530273 153.069305 19230.220703 154.064697 14465.389648 165.069397 11725.660156 167.072601 46171.019531 168.080307 20179.660156 180.080307 232926.65625 181.064102 11038.030273 181.088196 11916.530273 182.096298 32899.96875 190.064804 32895.589844 191.072601 114757.71875 192.080399 182163.875 194.0961 43093.570312 197.107101 16448.669922 207.0681 108065.140625 207.091599 66195.273438 208.075394 296783.5625 208.099106 104202.34375 220.099197 12404.349609 221.107101 117906.71875 223.122696 141628.453125 225.102005 10603.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013937130 PEPMASS=534.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ergovaline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1 INCHIAUX=BGHDUTQZGWOQIA-VQSKNWBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937130 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937130 SCANS=3349 44.049198 49741.480469 52.917702 19271.029297 52.9202 11370.480469 70.064697 21819.970703 72.080399 13362.480469 152.061707 12664.709961 153.069397 67675.078125 154.064697 23807.740234 164.061707 9165.570312 165.069397 30374.619141 167.072495 93029.679688 168.080307 19910.849609 178.064697 12763.519531 179.074402 14385.650391 180.080399 234983.09375 181.064194 24454.75 181.088104 18130.160156 182.096405 21687.699219 190.064804 46867.378906 191.072601 184425.40625 192.080399 148421.875 193.075394 13898.150391 194.0961 31892.400391 206.083603 13164.480469 207.067703 167088.546875 207.0914 125290.867188 208.075302 127191.0625 208.099106 64141.890625 220.099106 23417.109375 221.106995 71643.15625 223.122604 38008.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013937131 PEPMASS=534.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ergovaline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O INCHI=InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1 INCHIAUX=BGHDUTQZGWOQIA-VQSKNWBGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937131 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937131 SCANS=3350 153.069305 41270.660156 167.072495 57766.488281 180.080307 200562.5625 190.064697 35129.121094 191.072601 146253.734375 192.080399 164729.875 194.095993 39831.289062 207.067902 135779.1875 207.091507 102366.109375 208.075195 529848.5 208.098999 83308.03125 221.106995 160425.203125 223.122604 755902.25 225.101807 147617.421875 249.123505 134275.390625 251.117493 33069.390625 268.144196 213975.6875 277.097107 99941.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013937132 PEPMASS=241.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Festuclavine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C)C1 INCHI=InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1 INCHIAUX=VLMZMRDOMOGGFA-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937132 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937132 SCANS=3351 44.0499 1520.73999 52.9174 1974.959961 52.918098 10052.200195 52.9188 9857.179688 52.9193 5523.700195 52.919899 2327.300049 52.920502 1245.849976 68.832603 1064.819946 68.8573 1159.859985 143.761307 930.960022 154.065796 15994.610352 167.074203 2684.929932 168.081497 7324.990234 170.095596 2285.389893 179.719604 1037.22998 182.096802 1269.189941 210.127502 25575.480469 240.161301 4838.569824 240.245804 5738.660156 241.104797 9816.089844 241.169907 9307498.0 241.197205 984.700012 242.096603 2752.780029 242.105896 1419.609985 END IONS BEGIN IONS TITLE=CCMSLIB00013937133 PEPMASS=241.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Festuclavine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C)C1 INCHI=InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1 INCHIAUX=VLMZMRDOMOGGFA-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937133 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937133 SCANS=3352 42.033699 460.859985 44.049198 10353.620117 52.916901 541.830017 52.9184 2357.26001 52.919102 1544.180054 52.919899 1133.439941 52.920502 632.090027 55.054001 468.070007 72.080399 6380.75 84.080399 192940.234375 84.086403 3474.629883 84.089104 1323.040039 93.069504 7461.930176 98.096001 69496.75 118.0653 1789.050049 127.053497 450.839996 129.070496 587.22998 130.054901 815.190002 130.064804 106012.296875 131.072296 1124.160034 141.069504 9443.490234 143.085205 4713.299805 144.080399 9888.639648 154.064804 281334.875 155.059906 443.649994 155.072601 95483.46875 155.086594 1158.630005 156.080505 79806.570312 158.095993 6801.339844 167.0728 55051.089844 167.088898 1371.930054 168.080505 263307.5625 169.088303 19042.320312 170.0961 224088.03125 180.081207 3447.72998 181.088303 40684.28125 182.096207 99752.273438 183.116699 7565.859863 185.106796 2084.300049 193.101105 8472.280273 194.097107 1471.400024 195.104004 28957.509766 198.128403 2236.379883 208.112106 7981.240234 209.121399 491.73999 210.127502 568116.4375 226.145599 1272.619995 239.154495 5508.459961 240.161102 1630.900024 240.247101 4204.919922 241.1698 4008770.0 241.1978 1020.97998 242.098694 4313.040039 242.1716 453.380005 END IONS BEGIN IONS TITLE=CCMSLIB00013937134 PEPMASS=241.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Festuclavine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C)C1 INCHI=InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1 INCHIAUX=VLMZMRDOMOGGFA-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937134 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937134 SCANS=3353 44.049198 70488.742188 84.080299 497206.71875 98.095901 128741.796875 129.069397 41398.898438 130.064697 256919.0 141.069397 89989.757812 143.085098 81011.171875 154.064697 1104066.625 155.072403 512894.03125 156.080307 241977.375 167.072601 374011.875 168.080307 1025803.9375 169.088104 100702.320312 170.095901 482471.09375 180.080307 59042.230469 181.088196 255798.9375 182.095993 287659.65625 195.103806 185340.625 210.127396 643011.0625 241.169693 735127.875 END IONS BEGIN IONS TITLE=CCMSLIB00013937135 PEPMASS=241.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Festuclavine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C)C1 INCHI=InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1 INCHIAUX=VLMZMRDOMOGGFA-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937135 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937135 SCANS=3354 44.049198 108311.851562 84.080299 340303.625 98.095901 79184.523438 128.0616 81331.023438 129.069397 148927.921875 130.064697 239223.046875 141.069397 237878.328125 143.085098 128983.632812 154.064697 1747067.5 155.072495 503932.9375 156.080307 174857.421875 167.072601 819883.5 168.080307 1026784.75 169.088196 92255.632812 170.095993 205515.65625 180.080399 257122.125 181.088196 314684.1875 182.0961 156859.5625 194.0961 125852.40625 195.103897 177363.359375 210.127396 107964.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013937136 PEPMASS=241.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Festuclavine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C)C1 INCHI=InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1 INCHIAUX=VLMZMRDOMOGGFA-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937136 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937136 SCANS=3355 44.049198 116649.882812 84.080299 154396.203125 115.053802 174057.765625 127.053802 84918.28125 128.0616 194048.4375 129.069397 177170.984375 130.064697 219987.34375 140.061707 88705.492188 141.069504 395021.25 143.085205 59820.800781 145.064407 231001.140625 153.069595 64499.601562 154.064697 1868400.75 155.059906 55391.671875 155.072601 226875.828125 156.080399 69944.742188 166.064804 66673.25 167.072601 976531.1875 168.080307 536323.3125 180.080399 445021.375 181.088196 153113.515625 194.0961 176015.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013937137 PEPMASS=241.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Festuclavine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C)C1 INCHI=InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1 INCHIAUX=VLMZMRDOMOGGFA-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937137 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937137 SCANS=3356 42.0336 44478.160156 44.049198 114881.429688 84.080399 59192.53125 95.048798 60773.429688 115.053902 464646.0 127.053902 249119.3125 128.061707 279934.78125 129.069504 109025.929688 130.064804 177418.9375 139.054001 126767.34375 140.061798 225122.546875 141.069595 358457.875 145.064499 505845.4375 152.061798 104333.953125 153.069702 118687.46875 154.064804 1519947.25 155.059998 132252.265625 155.072906 79766.179688 165.069702 53048.648438 166.064896 195105.875 167.072693 755231.375 168.080505 208924.0625 180.080597 429071.625 181.088501 43003.449219 194.096298 121422.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937138 PEPMASS=241.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Festuclavine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C)C1 INCHI=InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1 INCHIAUX=VLMZMRDOMOGGFA-WDBKCZKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937138 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937138 SCANS=3357 44.049198 86588.828125 77.0382 95880.460938 84.080299 186256.15625 89.0382 40991.160156 91.053802 37367.949219 95.048698 135454.296875 98.096001 45269.820312 115.053802 326630.125 126.045998 78438.203125 127.053802 226134.953125 128.0616 171013.359375 129.069504 82427.242188 130.064697 172352.296875 139.053802 273232.5625 140.061707 90630.242188 141.069504 211530.453125 143.085205 51589.261719 145.064407 318576.3125 152.061707 152010.125 153.069595 52399.179688 154.064697 1259456.5 155.059906 85651.710938 155.072601 262678.15625 156.080399 98616.0625 165.069595 52492.671875 166.064804 135119.375 167.072601 613892.8125 168.080399 574658.125 169.088394 46496.03125 170.0961 148172.9375 180.080399 249542.046875 181.088303 158076.78125 182.096207 104255.398438 194.0961 90541.382812 195.103897 92644.148438 210.127502 137263.125 241.1698 93726.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013937139 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lysergol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(CO)C=C2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3 INCHIAUX=BIXJFIJYBLJTMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937139 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937139 SCANS=3358 41.079201 1303.599976 41.146801 1209.27002 44.049099 163022.046875 44.051399 13365.30957 47.004601 1093.459961 49.6334 1277.26001 52.917198 5573.049805 52.917801 4383.319824 52.918201 11478.410156 52.918999 4191.209961 52.919701 5449.919922 52.9202 4958.109863 53.371899 786.450012 56.501099 1230.959961 59.478802 787.440002 65.497299 1473.630005 70.680496 1518.880005 83.842201 1364.22998 96.187599 1249.410034 102.956497 1295.310059 107.052498 1374.880005 131.795197 1109.890015 147.288193 1442.119995 168.080399 22537.710938 175.658005 1444.97998 184.500793 1206.130005 192.081406 893.940002 194.0961 52579.289062 195.995499 48996.378906 196.111801 9199.120117 197.106995 29295.990234 197.132599 1178.959961 206.096207 6440.990234 208.113998 1246.109985 210.090897 31344.599609 212.106705 66327.429688 224.106796 94243.898438 225.137604 1635.280029 232.054092 1154.050049 237.138 13894.769531 237.849197 1268.420044 240.125595 88294.148438 254.139603 5428.450195 254.149597 1139.430054 255.032898 14219.669922 255.120499 2170.360107 255.1492 7759746.5 256.15509 4496.970215 END IONS BEGIN IONS TITLE=CCMSLIB00013937140 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lysergol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(CO)C=C2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3 INCHIAUX=BIXJFIJYBLJTMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937140 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937140 SCANS=3359 44.049301 1140768.25 44.051498 41079.601562 168.080597 124880.71875 180.080704 58049.019531 194.096298 175194.484375 195.995499 64075.148438 196.112 45212.75 197.107193 259550.140625 206.096405 54837.820312 210.091293 42291.980469 212.106903 57861.210938 224.106995 281697.84375 237.138702 46067.121094 240.125702 466187.4375 255.149307 1306702.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937141 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lysergol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(CO)C=C2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3 INCHIAUX=BIXJFIJYBLJTMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937141 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937141 SCANS=3360 44.049301 1348337.0 44.051498 45695.199219 144.080597 40441.058594 154.065002 39836.941406 167.072693 43685.570312 168.080597 163670.125 180.080597 149755.125 182.083694 171021.984375 191.072906 37792.019531 192.080704 120242.351562 193.088501 91011.367188 194.096298 190347.59375 197.107193 338135.40625 206.096405 61445.421875 209.1073 58059.359375 223.122894 124890.796875 224.106903 114976.242188 239.117905 43214.679688 240.125702 267323.34375 255.149307 83234.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013937142 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lysergol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(CO)C=C2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3 INCHIAUX=BIXJFIJYBLJTMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937142 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937142 SCANS=3361 42.033501 29396.099609 44.049099 1456038.875 44.051498 95528.882812 44.052502 42106.011719 52.918201 15753.620117 129.069397 36147.859375 130.064697 17604.710938 140.9897 13936.849609 141.069305 19980.650391 144.080307 37701.578125 152.061493 20892.240234 153.056702 33223.179688 153.069504 66995.796875 154.064606 152626.046875 155.072403 23644.689453 156.080307 41768.660156 165.069397 86620.507812 166.077499 14230.530273 167.072403 115741.117188 167.085907 30807.289062 168.000504 27630.660156 168.080307 147117.15625 170.0961 15269.719727 178.077301 18229.779297 179.085205 27368.310547 180.080307 161214.734375 181.075104 23360.179688 181.088501 34921.859375 182.083405 272529.625 183.091095 18169.980469 191.072601 66926.609375 192.080399 370310.21875 193.088196 78048.53125 194.095993 97078.117188 197.106903 165948.78125 204.080399 19293.039062 206.0961 20671.320312 207.0914 37261.460938 208.099197 11907.860352 209.106903 68837.601562 221.106995 35059.820312 223.122604 165289.921875 224.106598 12540.639648 239.117599 56394.730469 240.125397 40456.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013937143 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lysergol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(CO)C=C2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3 INCHIAUX=BIXJFIJYBLJTMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937143 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937143 SCANS=3362 42.0336 35560.410156 44.049198 1278141.0 44.051498 59777.601562 44.052502 24705.720703 115.053902 31138.240234 129.069504 46463.011719 140.9897 26457.099609 141.069504 41981.519531 152.061707 78953.617188 153.056793 61160.871094 153.069702 102550.523438 154.064804 257064.1875 155.072693 25573.830078 165.069595 145890.265625 167.072601 152742.9375 168.080505 73501.070312 178.077499 31718.910156 180.080399 105649.320312 181.0755 58786.78125 182.083496 136459.96875 191.072693 88848.101562 192.080505 412336.75 193.088501 25470.320312 194.0961 28798.419922 197.106995 29234.880859 204.080597 23568.460938 207.091507 47064.058594 208.099304 37681.980469 209.107101 27711.919922 221.107193 23717.820312 223.122803 108346.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013937144 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lysergol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(CO)C=C2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3 INCHIAUX=BIXJFIJYBLJTMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937144 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937144 SCANS=3363 42.033501 42897.160156 44.049099 1255502.0 44.051498 77277.53125 44.052502 33619.871094 115.053802 81599.929688 127.053703 27536.740234 128.061493 37762.109375 129.069397 32115.449219 130.064697 25536.550781 139.053802 23089.660156 140.0616 37824.519531 140.9897 20903.320312 141.069397 43976.03125 145.064301 53971.0 152.0616 172461.3125 153.056793 74922.851562 153.069702 78365.570312 154.064606 292764.25 155.059799 17407.140625 155.072693 24053.990234 164.0616 49369.761719 165.069397 241103.609375 166.064606 34351.21875 167.072495 139401.75 168.080505 33213.578125 169.064194 16056.110352 178.077393 34756.179688 180.080307 75824.5 181.0755 73508.992188 182.083405 44093.519531 191.072601 171034.203125 192.080399 293205.625 193.075195 16370.049805 204.080399 22262.320312 206.083603 19715.380859 207.0914 78215.921875 208.099106 41334.980469 223.122604 36728.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013937145 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lysergol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CC(CO)C=C2C1CC1=CNC3=CC=CC2=C13 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3 INCHIAUX=BIXJFIJYBLJTMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937145 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937145 SCANS=3364 44.049198 988240.5625 115.053802 71232.632812 126.045998 29491.089844 127.053802 41243.558594 139.053802 74747.859375 145.064407 60822.761719 147.672607 36307.609375 147.701599 34865.859375 152.0616 133220.453125 153.056793 47066.921875 153.069702 54388.710938 154.064697 176144.6875 163.053894 45488.78125 164.0616 122337.03125 165.069504 207405.484375 166.064606 32293.130859 167.072495 107654.179688 168.080399 90654.773438 180.080399 119640.546875 181.079605 53116.269531 182.083496 141771.515625 191.072601 112705.5625 192.080399 272814.84375 193.088303 48743.628906 194.095901 77681.351562 197.106995 125734.296875 207.0914 51933.308594 209.107101 37535.910156 223.122696 105922.5625 239.117401 36483.050781 240.125198 75576.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013937146 PEPMASS=230.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC=NC=C1C(=O)NCC#N INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) INCHIAUX=RLQJEEJISHYWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937146 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937146 SCANS=3365 52.918201 11106.19043 52.919399 6809.339844 148.036896 15214.509766 174.016098 230462.875 176.031799 17553.449219 183.035797 3954.340088 203.042694 346569.875 230.053696 1370059.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937147 PEPMASS=230.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC=NC=C1C(=O)NCC#N INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) INCHIAUX=RLQJEEJISHYWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937147 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937147 SCANS=3366 52.918301 4658.799805 98.039902 10038.150391 128.030701 9997.040039 129.038498 13676.679688 134.047394 15638.540039 144.025208 9898.400391 146.021194 6159.609863 147.029099 6938.390137 148.036804 235604.203125 155.041794 19224.419922 174.016098 527346.9375 176.031693 227284.6875 183.036499 126452.523438 203.042694 761593.25 230.053604 181835.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013937148 PEPMASS=230.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flonicamid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC=NC=C1C(=O)NCC#N INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) INCHIAUX=RLQJEEJISHYWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937148 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937148 SCANS=3367 50.0149 28348.410156 51.003899 22419.839844 51.022701 75971.679688 52.030499 52110.019531 68.9944 43035.890625 75.003799 102910.671875 78.0336 56666.378906 79.041397 157947.828125 98.039803 378652.875 101.019501 70229.8125 104.012802 19780.279297 119.010101 26389.039062 126.034798 21312.560547 128.030502 94929.421875 129.038193 59252.21875 144.025497 25756.070312 146.021103 102360.71875 147.0289 63085.441406 148.036697 266857.46875 155.041199 25053.970703 164.031601 15477.650391 174.016098 45903.230469 176.031601 59999.761719 183.036499 28683.220703 203.042694 21174.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013937149 PEPMASS=230.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC=NC=C1C(=O)NCC#N INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) INCHIAUX=RLQJEEJISHYWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937149 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937149 SCANS=3368 79.041496 15185.179688 98.039803 160327.734375 126.034698 26536.150391 128.030396 121741.78125 129.038193 99713.242188 134.047302 32327.089844 144.025497 60439.320312 146.021103 119607.078125 147.028793 46573.980469 148.036697 677814.8125 153.045593 13724.990234 155.041306 91248.8125 164.031601 24708.130859 174.016098 286294.125 175.047607 19682.75 176.031693 326201.96875 183.036407 170909.515625 203.042694 203087.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937150 PEPMASS=230.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC=NC=C1C(=O)NCC#N INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) INCHIAUX=RLQJEEJISHYWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937150 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937150 SCANS=3369 79.041603 102704.601562 98.0401 506771.78125 101.019798 62978.011719 126.035103 49305.609375 128.030899 219959.4375 129.038696 142086.734375 144.025803 77829.523438 146.021606 275690.125 147.029404 118161.992188 148.037201 629259.25 155.041794 56865.101562 164.032196 48808.960938 174.016602 59388.769531 176.032196 91916.84375 183.036896 40940.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013937151 PEPMASS=230.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC=NC=C1C(=O)NCC#N INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) INCHIAUX=RLQJEEJISHYWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937151 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937151 SCANS=3370 75.003799 58313.351562 78.0336 48011.570312 79.041397 252106.1875 98.039803 705184.5625 101.019501 143908.34375 104.012802 51448.308594 108.0242 21845.189453 119.010101 41057.070312 126.014702 34954.519531 126.034798 32150.300781 128.030502 150741.703125 129.0383 87779.59375 144.025406 44294.921875 146.021103 211025.90625 147.0289 145814.546875 148.036697 277903.03125 164.031601 31547.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013937152 PEPMASS=230.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC=NC=C1C(=O)NCC#N INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) INCHIAUX=RLQJEEJISHYWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937152 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937152 SCANS=3371 51.004002 24220.560547 51.0229 36928.179688 52.030701 40882.0 68.994598 53423.480469 75.003998 142568.875 78.033798 92745.578125 79.041603 312703.21875 96.044403 25109.650391 97.032204 28661.429688 98.0401 610804.5 101.019798 162691.9375 104.013199 41793.308594 119.010399 67874.171875 126.015198 42830.75 128.030807 65013.171875 129.038696 36324.28125 146.0215 85175.890625 147.029297 92812.65625 148.037201 76641.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013937153 PEPMASS=453.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Foramsulfuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC(NC=O)=C2)C(=O)N(C)C)=N1 INCHI=InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) INCHIAUX=PXDNXJSDGQBLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937153 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937153 SCANS=3372 156.076599 73804.789062 182.056 1689314.125 183.058807 15481.849609 255.043793 91859.921875 272.070496 197535.59375 408.061005 16220.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937154 PEPMASS=453.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Foramsulfuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC(NC=O)=C2)C(=O)N(C)C)=N1 INCHI=InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) INCHIAUX=PXDNXJSDGQBLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937154 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937154 SCANS=3373 46.064899 28698.5 52.917999 4812.439941 52.918999 3123.620117 83.023804 9271.089844 154.662994 5915.720215 154.677902 4919.029785 156.076706 103296.179688 157.060898 4100.299805 182.056107 1961711.0 183.059006 22435.289062 227.012405 40974.359375 252.990997 7930.680176 255.0439 133514.8125 272.070801 12815.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937155 PEPMASS=453.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Foramsulfuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC(NC=O)=C2)C(=O)N(C)C)=N1 INCHI=InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) INCHIAUX=PXDNXJSDGQBLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937155 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937155 SCANS=3374 46.064899 16398.039062 65.0383 22721.619141 68.996902 14536.419922 71.060097 23986.210938 82.028503 17247.300781 83.023697 453524.03125 92.049202 28352.289062 93.008102 40551.328125 100.039101 28605.349609 105.044502 31616.609375 120.044197 23660.830078 121.028198 21128.25 139.050003 125486.96875 147.695496 14549.410156 147.703903 14427.540039 148.0392 20629.830078 156.076706 61197.890625 157.060699 166331.203125 182.056 774235.5625 212.001297 17944.890625 227.012299 23266.560547 255.043701 39238.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937156 PEPMASS=453.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Foramsulfuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC(NC=O)=C2)C(=O)N(C)C)=N1 INCHI=InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) INCHIAUX=PXDNXJSDGQBLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937156 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937156 SCANS=3375 46.064899 19960.080078 52.917 3471.659912 52.917801 9463.410156 52.919201 13755.509766 52.920101 5697.640137 83.023697 148832.875 100.0392 13240.179688 139.050095 55404.460938 148.039001 11341.849609 156.076706 106456.859375 157.060699 122199.179688 163.050201 9482.360352 182.056 1629675.125 183.058701 14854.900391 212.001297 32613.509766 227.012299 60267.21875 252.991592 18643.289062 255.043701 87525.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013937157 PEPMASS=453.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Foramsulfuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC(NC=O)=C2)C(=O)N(C)C)=N1 INCHI=InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) INCHIAUX=PXDNXJSDGQBLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937157 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937157 SCANS=3376 83.023697 495698.09375 100.039101 40370.421875 120.044197 33561.019531 121.028297 26988.150391 135.055099 19719.240234 136.039093 25078.509766 139.050003 177987.296875 148.039093 44337.289062 156.076599 84705.492188 157.060593 361131.84375 161.034195 20126.980469 163.050003 29748.679688 182.055893 871855.125 212.001007 52228.828125 227.011993 25897.599609 255.043503 19741.439453 END IONS BEGIN IONS TITLE=CCMSLIB00013937158 PEPMASS=453.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Foramsulfuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC(NC=O)=C2)C(=O)N(C)C)=N1 INCHI=InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) INCHIAUX=PXDNXJSDGQBLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937158 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937158 SCANS=3377 71.060204 38689.679688 83.023804 728878.8125 92.049301 42001.300781 93.008202 30190.949219 100.0392 61700.460938 105.044701 38481.671875 120.044296 72077.9375 121.028397 50122.859375 135.055298 30913.539062 136.0392 29309.220703 139.050095 290422.21875 148.039307 38387.691406 156.076706 37812.570312 157.060806 346506.1875 182.056 261993.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013937159 PEPMASS=453.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Foramsulfuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC(NC=O)=C2)C(=O)N(C)C)=N1 INCHI=InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) INCHIAUX=PXDNXJSDGQBLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937159 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937159 SCANS=3378 65.038399 43456.550781 68.996902 32560.580078 71.060204 57921.28125 80.049301 26453.730469 82.028603 34721.519531 83.023804 779489.1875 92.049301 67586.429688 93.008202 76316.640625 100.0392 46653.050781 105.044601 71880.539062 120.044296 67004.59375 121.028297 40775.089844 139.050201 248021.453125 157.060898 171374.3125 182.056198 59801.628906 END IONS BEGIN IONS TITLE=CCMSLIB00013937160 PEPMASS=404.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azoxystrobin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1 INCHI=InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ INCHIAUX=WFDXOXNFNRHQEC-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937160 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937160 SCANS=3379 52.917301 20034.009766 52.918201 12683.05957 52.918999 15450.169922 52.919899 15985.589844 154.6772 10870.259766 344.103699 49460.539062 372.098114 2684856.25 373.10141 38070.058594 404.124115 29180.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013937161 PEPMASS=404.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azoxystrobin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1 INCHI=InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ INCHIAUX=WFDXOXNFNRHQEC-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937161 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937161 SCANS=3380 52.916302 1679.079956 52.9174 9776.639648 52.918701 3788.719971 52.919201 2819.780029 52.919701 2941.97998 52.920101 6194.0 75.044296 1699.420044 82.028702 5883.830078 83.012497 1757.660034 85.028198 6159.839844 107.049103 6339.490234 129.044693 16043.490234 134.059998 134549.84375 143.060394 72885.617188 145.028397 49230.488281 154.661697 1267.47998 154.676804 3905.389893 156.044693 6946.22998 160.039307 5326.759766 162.054993 30837.419922 169.039505 6214.819824 171.055298 32053.220703 172.039398 171939.546875 174.055603 1531.040039 177.054703 32136.310547 182.071396 9022.860352 183.055099 8241.69043 185.0233 3878.25 185.071594 2297.100098 186.067001 6665.859863 187.050095 2848.199951 196.050995 2006.77002 197.071198 10108.150391 199.0504 8612.950195 201.044998 2811.189941 201.065903 96956.453125 202.0495 7993.120117 210.044205 6801.25 210.066406 61965.238281 211.051102 1455.689941 211.073898 1791.98999 216.065704 82910.296875 274.088104 2583.080078 287.081909 33195.089844 288.112915 4120.160156 289.096802 10177.589844 301.090698 15674.540039 303.076996 32294.839844 315.102997 7396.810059 316.108398 109723.992188 317.092712 13655.19043 328.109985 3089.149902 329.035187 1375.219971 329.079987 122674.6875 340.072388 2620.47998 344.103485 591283.625 345.106903 8827.959961 372.098297 641748.625 373.1026 8155.689941 END IONS BEGIN IONS TITLE=CCMSLIB00013937162 PEPMASS=404.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Azoxystrobin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1 INCHI=InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ INCHIAUX=WFDXOXNFNRHQEC-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937162 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937162 SCANS=3381 75.022797 77505.148438 77.038498 173220.375 89.038498 300737.125 91.0541 64752.511719 95.049103 111363.6875 101.038498 60848.398438 102.033798 142999.078125 103.041603 67574.46875 104.0494 237352.765625 105.033501 62070.300781 114.033798 118728.273438 115.041702 54868.601562 116.0494 259721.84375 120.044403 189846.234375 127.041702 105197.078125 128.0495 108673.882812 129.0448 204773.015625 130.028793 118870.898438 130.0401 185228.859375 133.052307 127121.179688 134.060104 260320.640625 143.060394 123494.117188 144.044495 275774.59375 145.028503 69203.039062 145.052307 106505.632812 156.044495 662967.25 169.039795 52064.25 171.055405 129220.632812 172.039398 872065.5625 183.055405 290936.40625 199.0504 90202.1875 200.0345 118673.1875 201.042206 82145.476562 210.042496 96054.59375 216.065903 86718.0625 329.079987 186110.421875 344.103607 123676.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013937163 PEPMASS=404.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azoxystrobin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1 INCHI=InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ INCHIAUX=WFDXOXNFNRHQEC-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937163 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937163 SCANS=3382 107.049103 53724.78125 120.044403 45312.351562 129.0448 91558.507812 134.060104 421930.96875 143.060394 216403.109375 145.028397 140709.265625 156.044495 98681.953125 162.054993 54142.269531 169.039703 108369.992188 171.055405 105588.90625 172.039398 216755.984375 177.054703 68317.53125 182.071396 60519.429688 183.055405 314463.28125 200.0345 43194.621094 201.042206 193737.09375 201.065903 134364.140625 210.042496 161702.453125 210.066406 83423.789062 216.065704 272161.15625 301.085388 103601.210938 328.072388 51172.101562 329.079895 658842.0625 344.103485 269813.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013937164 PEPMASS=404.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azoxystrobin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1 INCHI=InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ INCHIAUX=WFDXOXNFNRHQEC-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937164 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937164 SCANS=3383 89.038399 70657.9375 107.049103 59982.789062 114.033699 58082.808594 116.0494 62644.238281 120.044296 179621.296875 129.044693 210656.453125 130.039993 106948.78125 133.0522 237345.0 134.059998 436886.15625 141.044693 86264.46875 143.036606 62053.898438 143.060394 202104.9375 145.028503 91389.539062 145.0522 221398.65625 155.060501 68994.039062 156.044403 715719.0625 169.039703 105644.40625 170.047394 50827.621094 171.031494 59532.898438 171.055405 146431.0625 172.039398 683172.0625 173.047104 69632.296875 182.047607 74781.367188 183.055405 865951.75 199.050293 186144.234375 200.034393 251693.6875 201.042206 252305.28125 210.042496 255126.15625 211.050095 56195.75 216.065704 56972.140625 272.082214 103167.578125 273.091003 55163.339844 300.077301 62923.078125 301.085205 92502.171875 328.072296 118732.320312 329.079987 178175.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013937165 PEPMASS=404.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azoxystrobin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1 INCHI=InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ INCHIAUX=WFDXOXNFNRHQEC-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937165 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937165 SCANS=3384 89.038498 189931.59375 102.033798 112576.171875 104.0494 187320.65625 105.057297 77497.109375 114.033798 142713.953125 116.0494 181722.25 120.044403 238586.03125 127.041702 104678.242188 128.0495 97782.351562 129.0448 300236.9375 130.028793 84463.617188 130.0401 206759.1875 133.052307 306553.875 134.060104 299690.15625 141.044693 82101.84375 143.060394 127699.71875 144.044495 151559.984375 145.052307 225438.625 146.023697 81839.492188 155.060501 114668.382812 156.044403 1428271.5 171.055405 231053.625 172.039307 1533458.0 182.047501 82929.710938 183.055405 383134.71875 199.050293 207363.625 200.034302 287535.90625 210.042496 105535.953125 272.082092 79988.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013937166 PEPMASS=404.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azoxystrobin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1 INCHI=InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ INCHIAUX=WFDXOXNFNRHQEC-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937166 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937166 SCANS=3385 77.038597 123623.0 89.038597 402587.5 91.054298 96872.859375 95.049202 147995.671875 101.038597 79453.21875 102.033897 200417.546875 103.041702 107090.0 104.0495 388439.59375 105.0336 92221.84375 105.057404 94793.148438 114.033897 202840.65625 115.041801 86345.367188 116.049599 398343.4375 119.036697 79308.1875 120.044502 260242.078125 127.041801 176947.921875 128.049606 205040.390625 129.044907 308099.4375 130.0289 177133.1875 130.040207 277174.25 133.052399 163976.5625 134.060196 175554.34375 144.044601 383446.46875 145.052399 114975.6875 155.060593 92811.15625 156.044601 1328107.375 171.055496 225328.203125 172.039505 1819050.5 183.055496 81513.429688 199.0504 78094.570312 200.0345 127464.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013937167 PEPMASS=343.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) INCHIAUX=WYEMLYFITZORAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937167 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937167 SCANS=3386 52.917599 16383.799805 52.919102 8615.919922 52.919899 6498.959961 139.989502 322254.1875 307.063293 304484.4375 307.101593 2353.77002 343.0401 465952.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013937168 PEPMASS=343.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) INCHIAUX=WYEMLYFITZORAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937168 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937168 SCANS=3387 52.917198 2906.030029 52.918301 9233.660156 52.919102 3378.139893 52.919601 4740.47998 96.044098 21067.810547 111.994797 3997.439941 112.038902 16959.859375 114.010201 42413.648438 139.989395 587535.0625 271.086792 66600.570312 272.094208 64289.761719 289.052795 5831.899902 307.063385 722881.0 308.067596 2698.780029 343.039612 34267.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013937169 PEPMASS=343.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Boscalid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) INCHIAUX=WYEMLYFITZORAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937169 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937169 SCANS=3388 50.0149 18091.410156 51.022701 100930.1875 76.017899 94813.992188 78.0336 162403.015625 96.044098 230138.359375 111.994598 81102.460938 112.039001 100387.023438 114.0103 40600.378906 130.005295 69289.390625 139.989594 160748.984375 140.049393 22229.289062 147.673401 24906.140625 147.695908 19814.160156 147.704407 19680.349609 152.061905 36789.890625 177.057098 28392.929688 189.070007 21674.310547 214.065094 22777.599609 216.080994 23108.910156 227.0728 24548.789062 242.084106 56898.429688 243.091797 57823.230469 244.100006 18920.490234 253.076294 28034.210938 254.084 21093.759766 271.086914 178657.265625 272.094696 137903.546875 289.053101 16731.240234 307.06369 96274.523438 END IONS BEGIN IONS TITLE=CCMSLIB00013937170 PEPMASS=343.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) INCHIAUX=WYEMLYFITZORAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937170 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937170 SCANS=3389 52.9174 9415.5 52.918098 7015.709961 52.919899 11607.519531 78.033501 34185.941406 94.028503 12093.160156 96.044098 146643.78125 111.994598 26562.359375 112.039101 119857.671875 114.0103 81119.132812 130.005295 26344.599609 139.989594 439880.46875 243.091705 20745.990234 244.099304 7837.339844 253.076706 9386.339844 254.084 21677.429688 271.086914 296516.625 272.094788 314378.40625 289.053009 50078.929688 307.06369 297540.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937171 PEPMASS=343.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) INCHIAUX=WYEMLYFITZORAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937171 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937171 SCANS=3390 51.022598 22449.410156 78.033401 115948.25 96.043999 329706.625 111.994499 81432.3125 112.038902 201561.125 114.010201 68189.109375 130.005096 91599.15625 139.989395 210160.390625 152.061798 24249.960938 227.072601 18201.689453 242.083496 25891.310547 243.091705 90639.078125 244.099503 40480.410156 253.075897 45198.261719 254.083694 60327.058594 271.086792 315017.25 272.094604 289252.65625 289.052795 45027.941406 307.063507 36795.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013937172 PEPMASS=343.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) INCHIAUX=WYEMLYFITZORAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937172 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937172 SCANS=3391 51.022598 60316.429688 76.017799 58495.960938 78.033501 210673.15625 96.043999 380642.6875 111.994499 154917.90625 112.039001 145195.5 113.002296 20228.160156 114.0103 36671.03125 130.005203 130579.09375 139.989502 56505.941406 140.049301 25515.640625 152.061798 53903.679688 177.057098 33547.28125 216.080704 30422.320312 217.088501 20302.929688 227.0728 50206.550781 228.080505 32537.660156 242.083893 77489.523438 243.091797 147101.3125 244.099594 40750.558594 253.076096 67440.828125 254.083603 45074.839844 270.079193 18948.669922 271.086914 240533.328125 272.094604 78774.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013937173 PEPMASS=343.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) INCHIAUX=WYEMLYFITZORAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937173 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937173 SCANS=3392 50.014999 19298.359375 51.0228 116423.789062 52.9189 17016.960938 76.017998 126029.679688 78.033699 276124.40625 96.044197 308506.84375 111.994797 171440.046875 112.0392 72362.34375 113.002602 22716.349609 130.005402 109607.703125 140.0495 34120.25 152.062103 69390.59375 177.057404 47423.808594 189.070099 27484.230469 203.072998 23385.009766 215.073105 23015.640625 216.080994 65107.648438 217.088806 19728.759766 227.073303 53135.96875 228.080902 27678.050781 241.076096 16779.0 242.084198 124687.976562 243.091995 131117.875 253.076508 53277.179688 270.079315 25376.380859 271.087311 95337.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937174 PEPMASS=414.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bixafen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC(Cl)=C(Cl)C=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=LDLMOOXUCMHBMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937174 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937174 SCANS=3393 50.780499 1668.939941 50.898701 2011.719971 52.917999 22199.800781 52.9193 9762.799805 52.9203 2482.02002 54.549 1753.25 87.053001 2209.590088 109.039398 31400.929688 129.045395 15345.719727 159.036301 65375.738281 265.993713 69371.992188 339.05899 1795.160034 342.270386 1820.290039 347.994507 3775.689941 368.0 28502.470703 374.026886 12119.389648 386.010406 25753.429688 394.032715 147108.921875 394.088806 1667.869995 411.255188 1796.170044 414.039703 53298.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013937175 PEPMASS=414.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bixafen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC(Cl)=C(Cl)C=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=LDLMOOXUCMHBMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937175 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937175 SCANS=3394 42.0336 40821.328125 52.918701 10915.080078 109.039398 130333.960938 129.0457 75714.75 159.036301 92319.328125 265.993713 283239.78125 278.971191 10710.080078 318.002411 7861.299805 338.0495 21532.960938 339.056488 6505.069824 346.031586 17826.669922 347.993103 51197.421875 367.99939 18683.390625 374.026489 53883.640625 394.032013 16195.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013937176 PEPMASS=414.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bixafen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC(Cl)=C(Cl)C=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=LDLMOOXUCMHBMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937176 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937176 SCANS=3395 42.033699 47776.109375 74.003502 9130.889648 107.028999 16922.330078 109.039398 77471.1875 129.0457 17325.289062 132.0242 11409.740234 134.039795 10368.660156 139.030106 8189.379883 140.990005 29380.470703 142.987 25208.25 147.6642 10143.540039 147.671295 22226.589844 147.679504 24044.330078 147.697403 16062.830078 147.702896 14805.610352 147.707901 11451.389648 159.036301 61490.0 168.001007 12080.549805 169.044998 17833.130859 169.997498 11351.379883 178.963806 60776.550781 187.055206 12351.830078 195.048096 16608.140625 196.055695 19783.140625 204.013596 79250.960938 206.958893 10377.040039 208.055405 11323.269531 229.008896 62442.789062 231.024597 42229.238281 242.9953 9309.769531 265.993591 112144.429688 278.971191 13004.120117 338.049103 15450.19043 347.993286 9781.519531 374.025787 11347.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013937177 PEPMASS=414.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bixafen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC(Cl)=C(Cl)C=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=LDLMOOXUCMHBMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937177 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937177 SCANS=3396 42.0336 53139.011719 52.917599 12904.679688 52.9188 11003.040039 52.920101 8126.100098 68.012703 8076.290039 74.003304 14661.040039 109.039299 113772.757812 129.045502 43776.859375 159.036194 99038.726562 178.963806 32038.089844 204.013596 9677.269531 206.958893 18463.789062 240.997299 14612.519531 242.994904 14456.839844 265.993591 229012.421875 278.971497 52032.441406 281.988892 9475.219727 302.030487 9226.900391 304.027405 9596.669922 304.089813 6023.75 310.054199 8241.570312 338.049408 35673.601562 346.031494 24726.640625 347.992889 19309.320312 374.026611 24233.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013937178 PEPMASS=414.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bixafen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC(Cl)=C(Cl)C=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=LDLMOOXUCMHBMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937178 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937178 SCANS=3397 42.0336 53428.289062 52.9175 10845.19043 52.919701 10768.830078 74.003502 22155.390625 109.039398 109388.867188 129.0457 14498.169922 134.034698 11719.769531 159.036301 95031.5625 178.964005 93877.070312 204.013596 76937.101562 206.959198 28506.320312 223.991806 10680.360352 225.989105 10500.919922 229.008896 46501.75 231.024796 38037.03125 240.997803 23586.410156 242.995193 24901.380859 265.993713 161572.34375 281.9888 17178.660156 303.002106 15463.480469 338.049591 23700.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013937179 PEPMASS=414.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bixafen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC(Cl)=C(Cl)C=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=LDLMOOXUCMHBMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937179 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937179 SCANS=3398 42.033699 42888.070312 52.917599 16352.269531 74.003502 18045.080078 109.039497 78471.132812 139.029999 14449.669922 140.990097 26948.839844 142.987305 25512.019531 159.036407 70886.78125 168.001205 18010.699219 169.009201 11645.94043 169.996994 16189.759766 178.964005 113248.15625 204.013702 133187.4375 208.055496 14077.269531 229.009003 110707.703125 231.024796 95775.976562 265.993805 60814.058594 268.032013 13276.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013937180 PEPMASS=414.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bixafen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=CC(Cl)=C(Cl)C=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=LDLMOOXUCMHBMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937180 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937180 SCANS=3399 42.033699 43127.261719 52.917702 15375.75 52.919498 13948.330078 74.0037 10048.700195 82.028603 9953.540039 107.029297 10800.120117 109.039597 53631.070312 132.024399 14283.480469 133.032303 9596.540039 134.039597 15359.25 139.030304 14801.269531 140.990204 53107.429688 142.987305 48427.171875 159.036606 41052.328125 161.027206 11465.240234 168.001205 21077.080078 169.009201 10951.339844 169.045105 10221.05957 169.997299 18372.839844 171.006393 12182.080078 176.0383 11537.599609 178.964096 89745.539062 187.055603 9958.80957 195.048096 22799.810547 195.996597 11201.790039 196.056 30306.539062 197.993195 9053.980469 204.014008 141382.375 208.055893 21241.869141 214.066406 8419.530273 229.009399 128769.773438 231.024994 87996.90625 234.059006 9708.179688 241.022202 9338.820312 242.017105 9100.769531 246.071304 13738.410156 265.993591 15366.639648 268.032898 10783.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937181 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflufenamide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=C(F)C(\C(NC(=O)CC2=CC=CC=C2)=N\OCC2CC2)=C(C=C1)C(F)(F)F INCHI=InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28) INCHIAUX=ACMXQHFNODYQAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937181 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937181 SCANS=3400 52.917599 9643.25 52.9184 9777.490234 52.9193 6796.189941 52.9202 5514.810059 55.054199 17811.230469 88.075897 2505.76001 91.0541 506272.15625 145.101501 8819.429688 154.663193 3546.48999 203.022903 15242.589844 221.033005 6517.740234 223.028793 403672.3125 225.0448 4121.310059 241.039307 321181.71875 248.049103 4536.640137 295.086395 1049809.625 296.088989 9547.570312 321.064789 18167.480469 341.071594 10892.160156 359.080902 73227.320312 413.127502 61518.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013937182 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflufenamide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=C(F)C(\C(NC(=O)CC2=CC=CC=C2)=N\OCC2CC2)=C(C=C1)C(F)(F)F INCHI=InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28) INCHIAUX=ACMXQHFNODYQAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937182 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937182 SCANS=3401 41.038502 1519.01001 52.917099 5683.629883 52.917599 2988.469971 52.918598 1403.170044 52.918999 1639.27002 52.919399 6668.27002 52.920101 3408.320068 55.0541 55125.738281 70.065201 1655.619995 71.049004 8441.740234 88.075699 6307.069824 91.0541 659621.6875 92.057503 2429.050049 118.065102 8195.580078 145.101105 6413.669922 154.677399 1895.650024 181.020905 8436.5 201.026901 11345.429688 203.022598 249635.484375 205.038101 2416.25 221.033203 128183.226562 223.0289 906583.9375 224.032196 5005.379883 225.044495 16488.109375 241.039398 918647.8125 242.042892 4644.470215 248.050003 4357.660156 295.086487 248214.484375 296.0896 2558.719971 321.064209 2730.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013937183 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyflufenamide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=C(F)C(\C(NC(=O)CC2=CC=CC=C2)=N\OCC2CC2)=C(C=C1)C(F)(F)F INCHI=InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28) INCHIAUX=ACMXQHFNODYQAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937183 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937183 SCANS=3402 55.0541 106963.546875 65.038399 55460.808594 88.017998 88293.070312 91.010101 41878.03125 91.054001 845709.6875 126.014801 122037.976562 138.014893 42457.648438 153.025803 43906.171875 159.016403 44746.171875 162.008606 36215.421875 166.021103 149979.609375 176.011597 48105.839844 181.020706 129822.570312 183.016403 31520.599609 201.026993 261253.265625 203.022507 761715.1875 221.033203 239081.1875 223.0289 210458.0625 241.039398 238119.875 END IONS BEGIN IONS TITLE=CCMSLIB00013937184 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflufenamide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=C(F)C(\C(NC(=O)CC2=CC=CC=C2)=N\OCC2CC2)=C(C=C1)C(F)(F)F INCHI=InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28) INCHIAUX=ACMXQHFNODYQAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937184 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937184 SCANS=3403 41.038502 3876.75 52.917301 5102.399902 52.917801 7403.290039 52.9188 10738.669922 52.919899 5148.02002 53.038502 2638.209961 55.0541 124138.140625 58.064999 2053.669922 65.038498 4337.149902 71.049103 4834.680176 91.0541 800879.875 145.100906 1999.400024 153.026001 3993.139893 154.677704 1968.75 181.020599 81882.671875 183.016205 6389.720215 185.031906 14164.870117 201.026993 184788.9375 203.022598 934898.375 204.026398 5372.560059 205.037903 7317.140137 208.017899 1988.47998 215.042007 2601.47998 221.033203 600123.375 222.036194 2378.649902 223.0289 464674.1875 225.044495 9242.589844 241.039505 558171.3125 295.086212 16391.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013937185 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflufenamide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=C(F)C(\C(NC(=O)CC2=CC=CC=C2)=N\OCC2CC2)=C(C=C1)C(F)(F)F INCHI=InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28) INCHIAUX=ACMXQHFNODYQAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937185 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937185 SCANS=3404 52.917198 6456.22998 52.9179 8223.620117 52.9184 5539.910156 52.919498 8724.969727 53.038399 5745.02002 55.0541 153272.25 65.038399 14689.0 91.054001 874854.5625 126.014999 9063.589844 145.025803 6734.589844 153.025803 40844.898438 158.021103 6783.129883 165.025604 8609.200195 166.021103 13471.320312 171.036301 7485.629883 176.011597 12480.889648 181.020706 237869.765625 183.016296 28539.859375 185.032104 27670.800781 186.016205 7577.259766 201.026993 524872.3125 203.022507 1351852.875 204.006302 9858.290039 204.027802 15176.69043 215.042496 8159.790039 221.033203 475247.84375 223.0289 78499.59375 241.039505 99099.617188 END IONS BEGIN IONS TITLE=CCMSLIB00013937186 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflufenamide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=C(F)C(\C(NC(=O)CC2=CC=CC=C2)=N\OCC2CC2)=C(C=C1)C(F)(F)F INCHI=InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28) INCHIAUX=ACMXQHFNODYQAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937186 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937186 SCANS=3405 55.0541 139425.796875 65.038399 33542.179688 91.0541 949190.6875 126.0149 57584.21875 153.025803 108958.921875 166.021103 137587.453125 176.011703 78209.28125 181.020706 276950.5 183.016403 79112.5 185.032104 41559.300781 201.0271 554381.25 203.022598 1272636.75 221.033295 113754.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013937187 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflufenamide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=C(F)C(\C(NC(=O)CC2=CC=CC=C2)=N\OCC2CC2)=C(C=C1)C(F)(F)F INCHI=InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28) INCHIAUX=ACMXQHFNODYQAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937187 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937187 SCANS=3406 55.0541 107356.867188 65.038399 69828.8125 88.017998 63152.390625 91.010101 57789.171875 91.0541 949386.875 106.008598 22096.929688 124.019302 32814.660156 126.0149 172735.8125 128.030594 31338.429688 138.014999 50167.148438 144.025604 65098.269531 146.021194 40216.179688 153.025894 104840.539062 156.025497 31384.169922 158.021103 37074.878906 159.016495 91118.59375 162.008698 57998.480469 165.026001 36734.921875 166.021103 369924.96875 171.036407 31809.650391 176.011795 153270.296875 181.020798 154567.515625 183.016495 96300.46875 184.011703 29215.210938 185.032104 54362.449219 194.022293 28230.570312 201.0271 298831.375 203.022705 695071.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937188 PEPMASS=222.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chloridazon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 INCHI=InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 INCHIAUX=WYKYKTKDBLFHCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937188 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937188 SCANS=3407 52.917702 9651.870117 52.918301 7161.299805 52.9198 3089.419922 56.049301 33213.429688 77.039398 10824.339844 92.0495 15578.219727 94.064796 10792.120117 104.049301 65777.03125 126.010399 62485.859375 128.985397 7171.549805 146.011902 3023.909912 186.066193 2555.889893 187.097794 2446.97998 221.2267 6571.290039 222.042999 7823654.5 222.863205 6982.459961 223.046097 48329.328125 223.074905 53311.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013937189 PEPMASS=222.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chloridazon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 INCHI=InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 INCHIAUX=WYKYKTKDBLFHCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937189 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937189 SCANS=3408 52.9174 4158.129883 52.918499 4699.040039 52.919201 3024.139893 52.919998 3366.610107 55.028801 23971.240234 56.049198 42077.578125 63.994598 12652.240234 65.0383 42727.269531 67.028999 5703.299805 75.994698 10482.830078 77.038399 96363.75 77.043297 1670.810059 83.023697 22003.439453 87.994698 15186.269531 92.049202 586183.9375 93.057198 14081.719727 94.0588 2364.050049 94.064903 263183.71875 95.043098 1911.48999 95.048897 123706.101562 100.989899 23633.070312 101.974197 4938.160156 103.005699 3461.100098 103.989502 7491.569824 104.049202 1415702.125 105.044502 22169.259766 105.052299 6147.410156 116.049301 2022.550049 119.000504 16690.75 119.060204 26733.570312 120.044197 8999.240234 126.0103 161521.796875 128.984894 218148.15625 128.996094 1888.430054 130.064896 16295.969727 131.060303 10606.669922 132.044205 13240.230469 142.052597 2641.360107 143.060394 1813.349976 146.011398 110228.3125 149.015198 18797.039062 150.0103 6190.689941 158.072205 2470.159912 159.055206 29223.519531 159.079605 2713.25 160.062698 2084.449951 166.005997 1779.599976 177.0215 10172.360352 178.005005 2196.449951 186.066193 81351.9375 193.028793 64816.789062 195.032104 9841.129883 204.021194 4212.720215 205.016403 35678.660156 221.227905 1880.069946 222.042999 4089205.5 223.0457 23418.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013937190 PEPMASS=222.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chloridazon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 INCHI=InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 INCHIAUX=WYKYKTKDBLFHCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937190 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937190 SCANS=3409 50.0149 117157.890625 51.0228 623685.75 52.018002 51715.359375 55.0289 100199.328125 63.994701 52891.0 65.038399 836780.5625 66.021103 203292.484375 72.983902 45234.730469 73.978996 71027.90625 75.994698 42223.261719 77.038399 516074.3125 87.994698 203471.09375 92.049301 648033.375 93.057098 136711.1875 94.065002 139947.15625 95.049004 836564.25 100.989998 170728.796875 104.049301 506389.875 105.044601 139823.828125 126.010498 48614.550781 128.985001 136714.078125 130.065094 52079.601562 146.011597 145829.5 222.043106 66468.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013937191 PEPMASS=222.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chloridazon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 INCHI=InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 INCHIAUX=WYKYKTKDBLFHCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937191 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937191 SCANS=3410 55.028801 106825.242188 65.0383 433409.375 77.0383 472516.90625 87.994598 113454.953125 92.049202 1772933.75 93.056999 112966.703125 94.064796 487463.53125 95.048897 685865.375 100.989799 174616.53125 104.049202 2049388.875 105.044502 115229.421875 119.060204 51079.398438 126.0103 154090.421875 128.984802 468860.125 130.065002 84087.867188 132.044205 53251.710938 146.011505 347398.03125 186.066193 60346.410156 193.028793 126678.820312 222.042999 767268.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937192 PEPMASS=222.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chloridazon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 INCHI=InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 INCHIAUX=WYKYKTKDBLFHCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937192 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937192 SCANS=3411 51.022701 117703.03125 55.0289 143197.28125 63.994598 73479.953125 65.0383 1132609.5 66.021004 72257.0 75.994598 58272.949219 77.0383 840181.25 87.994598 247264.0 92.049202 1335381.375 93.057098 217887.4375 94.064903 274409.90625 95.048897 1200831.125 100.989899 352347.8125 104.049301 804198.25 105.044502 201649.015625 126.010803 87884.789062 128.984894 263402.40625 130.065002 119332.648438 146.011505 324962.1875 150.010406 64753.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937193 PEPMASS=222.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chloridazon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 INCHI=InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 INCHIAUX=WYKYKTKDBLFHCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937193 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937193 SCANS=3412 51.0228 320169.8125 55.028999 135702.5 63.994701 72499.523438 65.038399 1489779.5 66.021103 201879.0625 73.979103 108071.6875 75.994698 59822.53125 77.038498 966176.0625 87.994797 323236.65625 92.0494 586462.125 93.057198 235865.9375 94.065102 110068.21875 95.049103 1239411.75 98.999603 53495.121094 100.990097 322377.25 104.0495 254340.9375 105.044701 216338.953125 116.997597 63865.878906 128.985107 79338.476562 130.065201 89787.726562 146.011703 175089.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013937194 PEPMASS=222.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chloridazon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 INCHI=InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 INCHIAUX=WYKYKTKDBLFHCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937194 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937194 SCANS=3413 50.0149 61745.621094 51.022701 625084.75 52.017899 50432.960938 55.028801 115409.828125 63.994598 67891.34375 65.0383 1321056.375 66.021004 313557.4375 66.046097 51741.398438 72.983803 59190.949219 73.978897 124826.046875 75.994598 54940.160156 77.0383 847453.9375 87.994598 322602.90625 92.049202 211901.0 93.056999 192880.1875 95.048897 990584.0625 98.999603 47706.710938 100.989799 191462.34375 103.054001 42828.078125 104.049202 108264.289062 105.044502 164949.046875 116.997398 58327.859375 122.999397 47577.789062 130.064896 41257.578125 146.011505 60873.261719 END IONS BEGIN IONS TITLE=CCMSLIB00013937195 PEPMASS=473.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyantraniliprole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=NC=CC=C1Cl)C#N INCHI=InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29) INCHIAUX=DVBUIBGJRQBEDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937195 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937195 SCANS=3414 52.917099 8455.419922 52.917599 3359.540039 52.918598 5157.149902 52.919601 8001.97998 52.920101 9712.230469 283.922485 173857.734375 441.971985 3345.98999 END IONS BEGIN IONS TITLE=CCMSLIB00013937196 PEPMASS=473.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyantraniliprole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=NC=CC=C1Cl)C#N INCHI=InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29) INCHIAUX=DVBUIBGJRQBEDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937196 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937196 SCANS=3415 52.917099 5635.109863 52.917801 11224.089844 52.9188 4562.629883 52.919701 5613.0 52.9203 4198.330078 154.662201 3133.189941 185.034393 11929.19043 205.003998 5457.939941 283.922791 114565.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013937197 PEPMASS=473.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyantraniliprole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=NC=CC=C1Cl)C#N INCHI=InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29) INCHIAUX=DVBUIBGJRQBEDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937197 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937197 SCANS=3416 76.018204 15296.179688 111.995102 71750.1875 129.045197 14073.980469 130.005798 230766.625 147.666702 20721.259766 147.676605 24862.880859 147.6978 26549.460938 147.708099 20088.189453 177.009399 85797.25 185.0354 37516.730469 195.020493 16247.129883 205.0047 23988.490234 283.923187 27851.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013937198 PEPMASS=473.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyantraniliprole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=NC=CC=C1Cl)C#N INCHI=InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29) INCHIAUX=DVBUIBGJRQBEDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937198 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937198 SCANS=3417 52.916901 12478.370117 52.918201 5100.609863 52.919498 20692.570312 130.005493 23837.089844 154.662704 4586.189941 154.6754 2605.429932 177.008698 87851.828125 185.0345 85008.59375 195.019501 15346.929688 205.003799 55742.289062 283.922607 80538.25 301.933807 2376.26001 END IONS BEGIN IONS TITLE=CCMSLIB00013937199 PEPMASS=473.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyantraniliprole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=NC=CC=C1Cl)C#N INCHI=InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29) INCHIAUX=DVBUIBGJRQBEDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937199 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937199 SCANS=3418 52.9174 11517.519531 52.918701 9934.889648 111.994797 29833.490234 129.044693 22229.259766 130.005295 154655.4375 154.678696 6850.22998 177.008804 208102.515625 185.034607 65513.960938 195.019501 44322.890625 205.003799 47737.511719 283.922607 22947.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013937200 PEPMASS=473.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyantraniliprole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=NC=CC=C1Cl)C#N INCHI=InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29) INCHIAUX=DVBUIBGJRQBEDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937200 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937200 SCANS=3419 52.918999 23687.830078 76.017998 8630.379883 111.994598 56743.199219 129.044495 42481.46875 130.005203 409994.5 177.008698 164405.640625 185.034393 25158.550781 195.019302 33723.898438 205.003799 13278.280273 END IONS BEGIN IONS TITLE=CCMSLIB00013937201 PEPMASS=473.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyantraniliprole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=NC=CC=C1Cl)C#N INCHI=InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29) INCHIAUX=DVBUIBGJRQBEDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937201 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937201 SCANS=3420 52.9175 16977.039062 52.9193 4480.549805 52.9198 6962.959961 76.017899 31749.689453 96.044098 6471.810059 111.994598 100329.523438 123.995003 4622.359863 129.044495 31647.210938 130.005203 540982.75 177.008698 67596.648438 195.020004 6212.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013937202 PEPMASS=207.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoproturon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) INCHIAUX=PUIYMUZLKQOUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937202 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937202 SCANS=3421 46.065102 1599525.625 52.917702 10601.150391 52.9184 4023.26001 52.919399 5956.819824 52.9202 2687.719971 72.044403 4537776.5 73.047699 8325.620117 120.044403 21028.900391 120.081596 4436.22998 134.096695 29004.390625 162.091599 55649.730469 165.102493 1421881.125 166.105392 5923.009766 206.4142 8810.44043 207.149399 8695906.0 207.887894 7161.069824 208.152603 76921.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013937203 PEPMASS=207.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoproturon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) INCHIAUX=PUIYMUZLKQOUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937203 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937203 SCANS=3422 41.038502 26442.080078 42.033901 7880.169922 43.054199 23264.800781 44.0494 15149.599609 46.065102 2706605.5 46.067402 23857.490234 46.068501 17233.259766 52.919102 7816.080078 56.013 12564.570312 71.893303 9397.339844 72.044296 7412513.5 72.195999 10327.490234 73.047699 16359.040039 91.054199 11129.80957 92.049698 6980.5 107.085503 16322.889648 117.069901 10234.120117 120.044403 63484.390625 134.096497 339503.4375 162.091507 96544.09375 165.102402 790825.3125 207.149399 398891.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937204 PEPMASS=207.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Isoproturon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) INCHIAUX=PUIYMUZLKQOUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937204 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937204 SCANS=3423 41.038399 119214.09375 44.049301 140078.84375 46.064899 1856255.0 56.012901 322419.625 65.0383 193245.890625 72.044098 6772225.0 77.0383 124797.617188 91.054001 518100.53125 95.048897 158533.875 119.0728 124356.070312 134.096298 199024.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013937205 PEPMASS=207.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoproturon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) INCHIAUX=PUIYMUZLKQOUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937205 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937205 SCANS=3424 41.038399 71900.570312 42.033699 17493.029297 43.0541 51125.488281 44.049301 41529.71875 46.064999 2319664.25 46.067402 60984.179688 46.068501 20876.470703 56.012901 34875.140625 72.044197 7565123.0 91.0541 121689.710938 92.0494 49111.800781 93.069801 23516.050781 95.049103 21025.789062 107.085403 110404.726562 117.069801 51667.261719 119.072899 67625.359375 119.085297 20356.349609 120.044296 75237.9375 134.096405 491593.875 162.091507 18800.869141 165.102295 62501.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013937206 PEPMASS=207.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoproturon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) INCHIAUX=PUIYMUZLKQOUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937206 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937206 SCANS=3425 41.038502 84785.46875 42.033699 35415.578125 43.0541 45221.621094 44.0494 87911.382812 46.064999 1744618.625 46.067402 48280.179688 46.068501 30576.199219 56.013 97582.28125 72.044197 6867269.0 77.038498 39225.761719 79.0541 34704.328125 91.0541 336179.4375 92.0494 79638.296875 93.069801 26957.289062 95.049103 56996.558594 105.069901 37719.800781 106.065102 29842.789062 107.085503 143005.3125 115.054199 40030.5 117.069901 64480.609375 118.065201 38033.199219 119.072899 142256.234375 120.044403 31546.130859 134.096497 202100.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013937207 PEPMASS=207.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoproturon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) INCHIAUX=PUIYMUZLKQOUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937207 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937207 SCANS=3426 41.038502 111124.671875 44.0494 158348.375 46.065102 1663288.25 56.0131 245514.53125 72.044403 6650538.0 77.038597 93621.796875 91.054298 611901.75 95.049202 130587.289062 107.085701 92453.828125 118.0653 114849.46875 119.073196 160726.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013937208 PEPMASS=207.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoproturon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) INCHIAUX=PUIYMUZLKQOUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937208 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937208 SCANS=3427 41.038502 130344.6875 42.033699 119685.84375 44.0494 211141.59375 46.064999 1469137.75 56.013 429817.5 65.038498 247415.484375 72.044296 5363259.5 77.038498 165122.09375 79.054199 82969.398438 91.054199 754263.9375 95.049103 210307.265625 115.054298 83936.539062 118.065201 172681.1875 119.072998 94447.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013937209 PEPMASS=355.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumioxazin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 INCHI=InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 INCHIAUX=FOUWCSDKDDHKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937209 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937209 SCANS=3428 52.918201 5754.700195 52.919201 13695.509766 176.050705 5198.779785 204.045395 16936.529297 327.114197 32322.599609 355.109192 178079.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013937210 PEPMASS=355.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumioxazin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 INCHI=InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 INCHIAUX=FOUWCSDKDDHKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937210 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937210 SCANS=3429 52.918098 19333.150391 52.9203 7345.560059 79.0541 3427.280029 81.069702 3582.199951 107.048798 28892.919922 135.0439 1909.810059 148.055298 15455.839844 149.039398 7870.720215 154.676102 3300.699951 176.0504 57538.21875 190.053696 10209.179688 204.045395 43945.019531 260.072205 10641.959961 287.082794 3874.23999 299.083099 20476.359375 307.106415 5614.310059 313.099091 10091.389648 327.112396 34649.511719 355.109192 44258.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013937211 PEPMASS=355.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flumioxazin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 INCHI=InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 INCHIAUX=FOUWCSDKDDHKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937211 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937211 SCANS=3430 51.0229 12999.740234 53.038502 3662.040039 75.022598 10906.209961 77.038399 42414.03125 79.054001 64634.269531 81.070099 2938.0 91.054199 4158.600098 95.049004 42301.921875 101.038399 10048.070312 105.044701 4263.620117 107.029198 8982.910156 107.049004 40122.058594 119.049202 6050.009766 121.044701 27450.580078 122.039803 4081.590088 124.0187 4751.839844 128.049103 7257.149902 129.044403 8374.419922 134.039902 6891.080078 135.046906 4147.27002 138.0354 3731.820068 147.664505 6291.919922 147.669495 19594.259766 147.677704 19739.109375 147.693802 4056.409912 147.697403 20608.699219 147.706497 22896.259766 147.715607 5479.109863 148.055695 45264.238281 149.039902 11708.480469 151.029404 2264.52002 152.015305 2776.959961 176.050705 28945.390625 177.058807 2618.02002 179.023697 1730.410034 192.069901 2478.810059 204.046097 3106.959961 259.050812 6202.470215 260.070496 2214.610107 299.08371 11995.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013937212 PEPMASS=355.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumioxazin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 INCHI=InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 INCHIAUX=FOUWCSDKDDHKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937212 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937212 SCANS=3431 52.9184 24571.019531 52.9203 3445.620117 77.038399 9178.360352 79.053902 39605.28125 81.069801 13274.259766 95.048698 6360.560059 107.048897 79966.710938 121.044403 21600.189453 135.044296 9777.969727 148.055496 54004.308594 149.039597 27284.640625 150.034698 1823.810059 176.050507 65095.730469 177.058395 8073.080078 190.053497 10978.94043 204.045807 12813.05957 219.056396 3387.01001 253.076599 2352.570068 259.051697 8276.94043 260.071808 4535.200195 279.077301 5271.990234 285.070709 4830.069824 287.083496 6760.049805 299.082886 40184.53125 327.11441 2779.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013937213 PEPMASS=355.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumioxazin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 INCHI=InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 INCHIAUX=FOUWCSDKDDHKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937213 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937213 SCANS=3432 52.917301 7507.919922 52.9184 14482.0 52.919701 7280.459961 77.038399 25769.490234 79.054001 76732.5 80.061897 4995.100098 81.069603 9720.169922 95.048897 28499.640625 107.048897 70054.710938 121.044601 47585.25 128.049301 9995.780273 134.039703 7258.149902 135.046097 5268.290039 138.035095 4839.120117 148.055603 75295.929688 149.039597 19718.390625 176.050598 34140.511719 177.058899 4538.879883 204.045303 4489.879883 259.051392 19188.679688 299.082306 12553.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013937214 PEPMASS=355.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumioxazin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 INCHI=InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 INCHIAUX=FOUWCSDKDDHKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937214 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937214 SCANS=3433 51.022701 7592.580078 52.918499 18778.949219 53.038399 5495.47998 77.0383 44751.019531 79.053902 86660.476562 80.061897 6783.919922 91.053902 8110.649902 95.048798 64817.441406 101.038399 10704.969727 105.044601 8370.950195 107.048897 47233.070312 119.048897 7400.319824 121.044502 46369.980469 122.039703 5910.5 128.049393 15463.80957 129.044495 11786.05957 134.039993 10236.240234 135.047394 6537.540039 138.034805 10845.889648 148.055405 65905.65625 149.039307 5896.339844 149.063202 5707.290039 150.035294 4269.350098 176.0504 18434.279297 179.024796 7826.27002 219.055801 5371.720215 259.051086 10002.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013937215 PEPMASS=355.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumioxazin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2 INCHI=InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 INCHIAUX=FOUWCSDKDDHKQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937215 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937215 SCANS=3434 51.022701 14929.459961 52.917099 4364.319824 52.918201 13088.110352 52.919601 10550.730469 53.038502 6041.919922 75.022697 8997.429688 77.0383 61260.898438 79.053902 77541.976562 80.061699 4416.549805 83.028801 3875.060059 91.054001 11097.969727 95.043602 1982.719971 95.048897 76569.703125 101.0383 19113.460938 105.044403 12156.150391 107.028801 16500.589844 107.048897 19499.570312 116.049896 2567.120117 119.048897 15478.719727 121.044502 29737.919922 122.039902 8268.870117 124.019203 11576.299805 128.049301 21638.609375 129.044601 17402.890625 134.039795 15137.320312 135.047501 7022.779785 138.034698 10390.570312 148.055496 40679.210938 150.035095 4344.419922 152.014099 6056.27002 154.064896 3583.570068 163.029205 4237.810059 166.064804 2736.790039 167.073395 3034.570068 176.050797 6606.080078 179.024994 11102.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013937216 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaben_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 INCHI=InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) INCHIAUX=PMHURSZHKKJGBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937216 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937216 SCANS=3435 52.917099 5429.089844 52.917702 12633.339844 52.918598 9068.790039 52.919601 9979.879883 52.9203 5580.680176 57.069801 17845.160156 85.101097 102874.710938 107.013 4316.620117 150.031494 15576.030273 164.531799 7957.100098 165.054703 8462479.0 165.580902 5434.810059 166.058105 44692.289062 170.117493 7218.620117 222.076599 15854.049805 333.181091 826095.875 334.184814 2766.409912 END IONS BEGIN IONS TITLE=CCMSLIB00013937217 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaben_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 INCHI=InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) INCHIAUX=PMHURSZHKKJGBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937217 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937217 SCANS=3436 41.038399 16975.0 43.054001 19923.609375 52.917801 7990.919922 52.918999 4835.47998 57.069698 14717.469727 85.100899 36532.929688 107.013199 13297.469727 107.049103 5529.819824 122.036201 11852.129883 150.031296 56735.988281 164.531006 12249.959961 165.054703 9944062.0 165.580704 13213.55957 166.057999 56098.460938 168.041504 4368.02002 222.076599 6593.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013937218 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Isoxaben_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 INCHI=InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) INCHIAUX=PMHURSZHKKJGBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937218 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937218 SCANS=3437 51.0229 174037.8125 53.002201 57465.03125 55.017799 163734.15625 63.0229 55634.398438 64.030701 55467.820312 66.046303 34686.558594 75.022903 135403.796875 77.038498 293642.125 79.017799 173033.625 79.0541 129174.132812 92.025597 239173.359375 94.041298 35329.460938 95.049103 279701.1875 105.033501 34438.429688 105.044701 43606.390625 107.012703 3272004.0 107.049103 102130.8125 109.064796 70679.226562 120.020599 43094.0 122.036201 1413747.625 125.059799 43232.171875 135.044098 100645.023438 150.031097 1316534.875 165.054703 4517791.0 168.041702 221362.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937219 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaben_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 INCHI=InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) INCHIAUX=PMHURSZHKKJGBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937219 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937219 SCANS=3438 41.038502 17720.050781 43.054199 15963.299805 77.038597 26132.359375 79.0541 58479.21875 95.049103 19793.380859 105.033401 12017.759766 107.012901 49456.738281 107.049103 85412.078125 109.064796 37302.988281 122.036201 117440.5625 125.0597 17147.679688 135.044006 34795.898438 137.059601 19370.759766 150.031204 610347.6875 165.054703 9233881.0 166.057907 52914.5 168.041702 84663.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013937220 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaben_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 INCHI=InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) INCHIAUX=PMHURSZHKKJGBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937220 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937220 SCANS=3439 77.038498 148088.796875 79.0541 193289.984375 92.025597 37282.789062 94.041298 25669.130859 95.049103 143708.96875 105.033401 47293.539062 107.012703 326442.78125 107.049103 202246.734375 109.064697 115547.5625 122.036201 999794.8125 125.0597 68222.15625 135.044098 158455.953125 137.059692 39695.46875 150.031097 2258031.5 165.054703 5353659.5 166.057999 28031.630859 168.041702 317890.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013937221 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaben_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 INCHI=InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) INCHIAUX=PMHURSZHKKJGBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937221 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937221 SCANS=3440 51.0228 27720.160156 75.022697 53581.691406 77.0383 334158.125 79.054001 212156.203125 92.025398 158851.796875 94.041 49497.351562 95.048897 365530.0 105.033302 55078.5 105.044502 58955.148438 107.012497 1738439.375 107.048897 142109.015625 109.064499 103472.25 120.020401 65533.621094 121.028198 32529.970703 122.036003 2652047.0 125.059502 70361.796875 135.0439 181050.078125 137.059494 24927.949219 150.031006 2375873.75 165.054504 1713149.875 168.041595 342318.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937222 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaben_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 INCHI=InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) INCHIAUX=PMHURSZHKKJGBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937222 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937222 SCANS=3441 51.0229 106482.3125 55.017799 57686.71875 66.046303 49395.179688 75.022797 173766.546875 77.038399 525216.8125 79.0177 95405.59375 79.0541 171519.953125 92.025597 404066.3125 94.041199 68913.226562 95.049004 595822.375 105.044701 96662.929688 107.012703 5383442.5 107.049103 70965.476562 109.064697 62324.949219 120.020599 123670.953125 121.028503 54001.910156 122.036201 3499822.75 135.044098 130830.523438 150.031204 1439296.75 165.054703 426402.34375 168.041794 194784.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013937223 PEPMASS=382.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluxapyroxad_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(F)=C(F)C(F)=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=SXSGXWCSHSVPGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937223 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937223 SCANS=3442 52.918098 20765.660156 52.919102 7117.580078 109.039398 13852.709961 129.0457 40373.769531 159.021698 4506.490234 159.036407 357173.375 172.955505 235391.234375 234.052597 83622.890625 314.09021 18090.769531 342.084808 127670.15625 362.091095 530202.25 382.097107 109142.398438 382.972595 30585.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013937224 PEPMASS=382.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluxapyroxad_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(F)=C(F)C(F)=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=SXSGXWCSHSVPGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937224 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937224 SCANS=3443 42.033798 13935.610352 109.039597 129203.429688 129.045807 140368.203125 159.036407 372008.75 172.955505 536030.875 234.052597 347624.03125 314.089996 197164.265625 342.0849 305224.96875 362.090912 44572.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013937225 PEPMASS=382.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluxapyroxad_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(F)=C(F)C(F)=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=SXSGXWCSHSVPGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937225 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937225 SCANS=3444 42.0336 27041.949219 74.014702 17904.589844 108.983597 76730.109375 109.039299 95928.78125 129.045502 22838.050781 139.0298 22503.949219 144.960297 18359.099609 157.044601 14983.5 159.036194 183867.125 167.0289 16077.969727 172.9552 196444.625 186.027206 43384.238281 187.034897 23993.810547 188.042999 32114.410156 205.025894 14558.570312 205.045807 20339.460938 206.033707 226920.09375 207.041504 40078.539062 219.041702 12089.389648 226.046295 33882.621094 231.029297 22998.919922 232.036301 18273.949219 234.052505 146224.484375 243.041702 25812.710938 250.047302 40972.761719 271.060608 60293.488281 314.090393 54191.679688 342.085297 46859.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013937226 PEPMASS=382.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluxapyroxad_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(F)=C(F)C(F)=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=SXSGXWCSHSVPGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937226 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937226 SCANS=3445 42.033699 25897.210938 109.039497 201888.1875 129.0457 67910.242188 159.036407 374627.1875 172.955505 529440.9375 206.033798 24349.25 207.041504 55141.230469 234.052505 326274.4375 250.047501 62816.171875 260.031799 37883.21875 271.060608 125383.226562 273.063599 22261.330078 314.090088 170302.734375 342.0849 144265.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013937227 PEPMASS=382.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluxapyroxad_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(F)=C(F)C(F)=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=SXSGXWCSHSVPGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937227 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937227 SCANS=3446 42.0336 34138.621094 109.039299 164714.453125 129.045502 23996.640625 134.034607 23732.929688 139.029999 30453.080078 159.036194 326643.375 172.9552 405220.71875 187.035095 29603.890625 188.043106 24023.490234 206.0336 187098.734375 207.041397 116847.460938 226.046204 42033.339844 232.036697 61024.570312 234.052505 246745.734375 246.052399 32873.949219 250.047394 107941.21875 260.031799 21371.990234 271.060486 176597.640625 279.060394 26063.859375 314.089996 26301.699219 342.084991 29947.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013937228 PEPMASS=382.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluxapyroxad_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(F)=C(F)C(F)=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=SXSGXWCSHSVPGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937228 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937228 SCANS=3447 42.033699 41395.800781 108.983803 34360.148438 109.039497 105975.976562 139.030106 61200.761719 144.960602 33599.109375 145.025894 26566.019531 159.036407 218501.9375 162.9711 21839.150391 172.955093 182693.828125 172.967804 90795.351562 187.035294 55027.488281 188.043198 56058.710938 205.025604 34734.480469 205.046005 44655.441406 206.033798 364836.84375 207.041504 69471.351562 212.030396 29569.220703 219.041702 26478.0 226.046402 78827.5625 230.041199 34023.179688 231.029007 36745.480469 232.036697 54072.359375 234.052597 170659.734375 240.036896 25001.240234 243.042007 35650.398438 250.047302 50796.621094 270.052795 39233.859375 271.060608 83918.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013937229 PEPMASS=382.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluxapyroxad_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C(C=CC=C2)C2=CC(F)=C(F)C(F)=C2)C(=N1)C(F)F INCHI=InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) INCHIAUX=SXSGXWCSHSVPGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937229 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937229 SCANS=3448 42.0336 38575.820312 108.983704 103963.429688 109.039398 57910.519531 139.030106 46547.210938 144.960403 43314.511719 159.036301 95946.8125 172.954407 38526.378906 172.966904 96546.59375 186.027496 37188.269531 187.035294 53448.730469 188.043106 62728.261719 205.025696 36586.601562 205.046097 43907.070312 206.033798 408594.84375 207.041199 34455.710938 219.041794 30290.890625 226.046402 74543.789062 231.029297 54070.300781 234.052704 68598.109375 243.042099 62764.75 270.052887 31488.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013937230 PEPMASS=429.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carfentrazone-ethyl_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O INCHI=InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 INCHIAUX=MLKCGVHIFJBRCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937230 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937230 SCANS=3449 52.917198 6553.669922 52.918701 19263.849609 52.9198 4960.029785 154.662506 2718.25 366.002411 10606.410156 384.013306 26149.759766 412.044312 136660.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013937231 PEPMASS=429.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carfentrazone-ethyl_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O INCHI=InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 INCHIAUX=MLKCGVHIFJBRCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937231 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937231 SCANS=3450 52.917702 14728.919922 52.9193 13375.339844 52.920502 2407.560059 154.662292 4549.830078 154.675903 1761.579956 276.97641 2640.550049 302.029907 6451.680176 316.00531 28850.740234 345.996094 79291.296875 366.002411 95371.65625 384.012512 24007.779297 412.045593 3317.389893 END IONS BEGIN IONS TITLE=CCMSLIB00013937232 PEPMASS=429.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Carfentrazone-ethyl_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O INCHI=InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 INCHIAUX=MLKCGVHIFJBRCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937232 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937232 SCANS=3451 42.033699 9974.709961 74.003403 30138.460938 87.035202 9719.019531 92.030296 6653.189941 107.0289 16936.359375 116.989998 9065.610352 132.024307 18463.0 133.032104 13297.549805 134.039795 24166.470703 140.989899 106249.617188 141.998001 10905.269531 147.665604 18290.5 147.673203 16413.320312 147.679001 19561.919922 147.697998 21419.589844 147.7043 11778.349609 147.710297 14696.040039 148.030502 6481.430176 156.0009 13741.5 161.026993 11298.990234 168.0009 53190.640625 168.984695 14287.679688 169.008804 33380.390625 169.992905 15539.919922 176.037903 13109.580078 176.966705 138010.109375 183.011703 15363.620117 194.988098 9740.969727 195.995804 22658.949219 198.0112 11573.25 201.962708 5322.390137 203.977493 8936.639648 204.9617 26654.480469 207.036194 9981.490234 211.006393 11795.889648 213.002106 5242.0 223.990799 25029.960938 228.997192 11835.009766 240.997406 45015.511719 242.005096 12322.540039 252.031906 7205.609863 276.974213 34987.210938 288.009613 7490.169922 302.030914 17291.119141 345.995789 41523.960938 366.002197 8526.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013937233 PEPMASS=429.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carfentrazone-ethyl_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O INCHI=InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 INCHIAUX=MLKCGVHIFJBRCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937233 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937233 SCANS=3452 52.917702 15533.389648 52.919201 13770.230469 74.003403 14078.94043 87.034897 4199.379883 92.030296 3002.850098 176.966904 25917.080078 203.977493 6108.720215 204.961899 17498.560547 223.991104 2574.52002 228.997604 5993.430176 240.997696 32221.640625 242.0047 4233.080078 256.968689 3358.610107 258.959412 4891.419922 276.974487 104694.460938 288.01059 8272.179688 302.030792 54843.328125 316.004913 14008.160156 338.007904 7890.22998 345.996307 121593.289062 346.039398 3321.969971 366.001099 10514.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013937234 PEPMASS=429.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carfentrazone-ethyl_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O INCHI=InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 INCHIAUX=MLKCGVHIFJBRCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937234 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937234 SCANS=3453 52.9175 12229.759766 52.9189 11994.080078 74.003403 67827.453125 87.035103 20639.070312 92.030502 20096.900391 168.000793 25442.070312 168.985001 14402.230469 169.009003 22354.699219 176.966797 178754.984375 183.012299 12862.089844 195.996201 15574.360352 203.977905 20069.539062 204.961807 88750.1875 209.027695 17350.480469 211.006805 16049.549805 213.002701 13170.639648 223.990997 42982.988281 228.997803 30981.160156 232.980896 16617.390625 240.997696 131238.40625 242.005203 38378.839844 252.033707 15904.620117 276.974396 91460.0625 288.010193 27595.939453 302.030609 32225.640625 345.995697 14375.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013937235 PEPMASS=429.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carfentrazone-ethyl_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O INCHI=InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 INCHIAUX=MLKCGVHIFJBRCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937235 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937235 SCANS=3454 42.033699 14854.740234 52.918999 17516.410156 74.003403 48666.101562 87.035004 13983.549805 92.030403 16109.349609 134.0401 11513.509766 140.990097 77313.382812 168.001007 79783.742188 168.985001 48210.101562 169.008896 47934.429688 169.992798 26929.699219 176.037994 17584.810547 176.966904 276141.90625 183.011902 28769.740234 194.988297 27470.539062 195.996002 42006.621094 198.011703 12413.669922 201.962204 17163.410156 203.977493 16878.220703 204.962006 57198.238281 207.036407 14707.339844 209.027802 15034.679688 211.007004 35055.441406 213.002502 19868.419922 223.990997 64930.691406 228.997696 20335.099609 230.964905 16409.640625 232.980499 13916.360352 240.997696 83792.40625 242.005203 32551.060547 252.0336 18699.089844 276.973999 8855.280273 END IONS BEGIN IONS TITLE=CCMSLIB00013937236 PEPMASS=429.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carfentrazone-ethyl_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O INCHI=InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 INCHIAUX=MLKCGVHIFJBRCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937236 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937236 SCANS=3455 42.0336 24514.789062 74.003502 37892.910156 132.024307 23344.109375 133.032303 15267.080078 134.039993 32172.099609 140.990097 198335.46875 152.0504 21067.039062 156.001205 30805.710938 161.027206 15771.480469 168.001099 107806.867188 168.985199 47805.828125 169.009003 68630.882812 169.993103 38043.511719 176.038101 32538.320312 176.966995 265571.46875 183.0121 31889.460938 194.988602 31922.75 195.996201 65511.410156 198.011993 28727.869141 201.962296 16814.800781 204.961594 15507.870117 207.036697 17931.210938 211.007294 29356.449219 223.991394 46822.570312 240.998001 21726.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013937244 PEPMASS=406.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenoconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 INCHI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937244 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937244 SCANS=3463 52.917599 12503.320312 52.919102 14969.05957 52.9202 2085.659912 154.662506 1741.23999 154.676697 4101.189941 251.002808 167502.265625 291.034607 6102.049805 337.039886 85491.601562 406.072906 173057.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013937245 PEPMASS=406.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenoconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 INCHI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937245 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937245 SCANS=3464 164.038498 22285.380859 251.002502 1107318.375 291.033905 32017.699219 337.039398 39500.738281 END IONS BEGIN IONS TITLE=CCMSLIB00013937246 PEPMASS=406.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Difenoconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 INCHI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937246 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937246 SCANS=3465 75.022697 157275.875 110.999496 116100.96875 129.009995 99402.890625 129.069794 24125.060547 139.0056 96483.171875 139.054092 22412.050781 141.010101 113647.851562 152.061996 200797.40625 153.069794 137925.25 181.064804 56959.128906 187.031006 40173.851562 188.038696 197594.75 223.007599 53718.621094 251.002594 473528.21875 264.981903 26974.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013937247 PEPMASS=406.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenoconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 INCHI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937247 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937247 SCANS=3466 129.069595 23278.199219 152.061798 18683.710938 164.038406 31662.699219 187.030701 33351.398438 188.038605 75847.828125 223.007599 38734.070312 251.002594 1144024.25 264.981903 41915.261719 END IONS BEGIN IONS TITLE=CCMSLIB00013937248 PEPMASS=406.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenoconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 INCHI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937248 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937248 SCANS=3467 110.999702 38695.878906 129.010193 49584.699219 129.069901 41653.730469 139.005798 43227.03125 141.010193 75038.96875 152.062103 162673.078125 153.069794 86976.992188 181.064697 80684.789062 187.031006 103821.289062 188.038696 372098.0625 215.026093 30301.310547 216.033707 22165.009766 223.007706 137133.375 251.002594 590072.3125 264.981995 55072.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013937249 PEPMASS=406.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenoconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 INCHI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937249 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937249 SCANS=3468 75.022797 43515.511719 93.033401 21792.849609 110.999496 161822.9375 129.010101 192951.265625 129.069901 37929.0 139.005707 170328.453125 141.010101 210055.609375 152.061996 279553.0625 153.069794 231160.78125 169.064804 10438.830078 181.064804 131224.734375 187.031006 75680.867188 188.038696 460484.15625 202.018097 34722.371094 208.992096 13927.089844 215.025894 44243.851562 216.033401 17167.710938 223.007706 94174.96875 251.002594 128946.070312 264.981903 35873.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013937250 PEPMASS=406.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenoconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 INCHI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937250 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937250 SCANS=3469 75.022797 183320.703125 93.033401 32370.519531 110.999496 274374.0625 129.010101 279029.03125 129.069901 22319.689453 139.005707 234314.125 139.054199 22255.759766 141.010193 259644.5 152.061996 315460.1875 153.069794 311875.5625 173.015198 19469.75 181.064804 106962.460938 187.031097 28287.539062 188.038696 278763.96875 202.018097 52461.28125 215.025894 33164.410156 223.007706 25962.279297 END IONS BEGIN IONS TITLE=CCMSLIB00013937251 PEPMASS=360.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaflutole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 INCHI=InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 INCHIAUX=OYIKARCXOQLFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937251 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937251 SCANS=3470 52.917599 6708.740234 52.918201 6997.919922 52.9189 3388.810059 52.919498 5423.220215 52.920101 4960.379883 69.033302 6241.47998 250.998505 875365.875 283.024994 12114.570312 360.052002 4714.319824 END IONS BEGIN IONS TITLE=CCMSLIB00013937252 PEPMASS=360.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaflutole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 INCHI=InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 INCHIAUX=OYIKARCXOQLFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937252 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937252 SCANS=3471 52.917 3235.040039 52.917801 4765.899902 52.918201 4468.75 52.918499 5240.47998 52.919498 5161.680176 52.920502 6493.839844 69.033203 5687.930176 250.998505 778564.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937253 PEPMASS=360.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Isoxaflutole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 INCHI=InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 INCHIAUX=OYIKARCXOQLFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937253 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937253 SCANS=3472 44.979198 23097.740234 46.994801 17038.189453 75.022598 23735.800781 83.0289 12037.339844 94.994797 19857.359375 101.019402 48996.769531 109.044601 37444.351562 112.031601 15151.919922 115.000999 17842.320312 120.017899 19123.039062 125.019501 32999.921875 127.035103 17751.259766 132.017899 30078.900391 143.010193 28025.830078 144.017899 38827.769531 147.666199 14369.209961 147.672104 13177.349609 147.678604 23492.130859 147.696793 18075.810547 147.701904 12379.910156 147.707001 13511.730469 149.020706 24289.970703 156.991592 15941.610352 159.041504 13631.759766 160.012894 24838.150391 161.020798 27910.880859 162.028397 21541.830078 163.990005 23449.419922 164.997803 23158.589844 172.012894 50354.058594 176.997894 13474.650391 189.0159 28501.140625 192.992706 15492.870117 219.979797 46266.53125 220.987595 19541.960938 250.998505 199374.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013937254 PEPMASS=360.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaflutole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 INCHI=InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 INCHIAUX=OYIKARCXOQLFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937254 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937254 SCANS=3473 52.9175 13023.299805 149.020905 15169.299805 159.041397 22274.009766 172.012894 18943.410156 176.997894 19109.5 177.015503 16639.109375 189.015503 55997.691406 192.992706 16796.800781 219.979797 44341.378906 220.987595 41362.058594 250.998306 571589.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937255 PEPMASS=360.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaflutole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 INCHI=InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 INCHIAUX=OYIKARCXOQLFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937255 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937255 SCANS=3474 44.979099 11861.049805 46.994801 19875.310547 52.917198 7884.640137 52.918301 5336.5 52.919102 5750.279785 52.919601 5988.669922 62.989601 4196.419922 69.033203 8443.230469 101.019302 9886.030273 109.044601 42223.398438 115.000999 9079.849609 120.017799 14878.780273 127.035004 13672.379883 129.014404 12595.610352 132.017899 9166.650391 133.025604 17159.369141 144.991806 8513.530273 149.020798 60962.25 156.991501 25342.179688 159.041397 45438.578125 160.012802 55950.621094 161.020599 33836.878906 162.027802 5913.120117 163.989899 12043.959961 164.997803 65086.078125 166.023605 10280.790039 172.012894 88923.34375 173.019897 7270.439941 175.036407 14070.620117 176.997803 41707.910156 177.015701 18134.189453 179.013596 8843.790039 189.015594 93551.898438 192.992798 42338.28125 206.018402 16204.160156 219.979904 124779.867188 220.9879 53268.539062 250.998505 173794.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013937256 PEPMASS=360.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaflutole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 INCHI=InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 INCHIAUX=OYIKARCXOQLFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937256 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937256 SCANS=3475 44.979099 26614.650391 46.994801 30035.929688 52.917 4072.969971 52.918499 18708.269531 52.919498 5617.310059 62.9897 12452.919922 69.033302 3837.25 83.0289 3303.469971 94.995003 3890.090088 101.019501 53817.46875 108.002701 8566.780273 109.038101 2517.590088 109.044601 80161.9375 112.0317 22200.970703 113.019203 4884.959961 115.000999 31363.800781 119.028999 2816.050049 120.017998 49115.929688 121.025902 9561.299805 125.019203 4093.219971 127.035103 35233.660156 129.014496 23272.839844 132.017899 35734.011719 133.025803 21569.039062 141.014297 9500.879883 141.025803 5375.930176 143.0298 8955.629883 144.018005 26474.009766 144.991501 14826.200195 145.025803 10375.719727 147.007294 3532.870117 147.034805 3408.320068 149.020706 52951.660156 156.991699 44225.808594 159.041306 20753.470703 160.012894 78887.398438 161.020706 61545.03125 162.028503 42370.449219 163.990097 60480.71875 164.997894 60151.839844 166.023193 9748.459961 172.012894 137239.46875 173.020493 4625.629883 175.036194 5766.660156 176.998093 16210.759766 177.014801 7199.310059 178.0233 7790.399902 179.013596 9584.769531 189.015701 39646.058594 192.992996 21463.679688 206.017593 3870.100098 219.979996 94443.601562 220.987701 12886.360352 250.998505 20326.720703 END IONS BEGIN IONS TITLE=CCMSLIB00013937257 PEPMASS=360.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxaflutole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1 INCHI=InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3 INCHIAUX=OYIKARCXOQLFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937257 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937257 SCANS=3476 44.979099 33778.21875 46.994801 26648.769531 52.917599 16548.609375 52.919399 12147.490234 62.9897 9327.129883 70.021103 6498.390137 75.022697 10038.44043 83.028801 11752.139648 94.994797 27206.689453 99.023399 5811.069824 101.019402 94736.640625 108.002403 8882.009766 109.044502 73667.320312 110.016197 4483.370117 112.0317 43758.238281 113.019501 9354.780273 113.992798 7274.370117 114.027496 5298.290039 115.000999 36752.601562 119.010201 4172.720215 120.017899 67834.132812 121.025597 12938.919922 125.019501 28414.230469 127.035202 38890.441406 129.014603 19430.599609 132.017899 68939.328125 133.025696 21441.019531 141.014496 17215.679688 141.025894 14404.969727 142.0224 4759.22998 143.009995 16114.0 143.030106 20228.220703 144.017899 59979.339844 144.991592 11886.169922 145.025803 22546.259766 149.020798 17409.580078 156.991501 30347.240234 160.012894 48955.019531 161.020706 46478.070312 162.028503 73815.8125 163.990005 81903.867188 164.997696 20713.400391 172.012894 92554.289062 179.013107 4338.100098 189.015701 3711.070068 219.979904 27661.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013937258 PEPMASS=276.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethenamid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C INCHI=InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 INCHIAUX=JLYFCTQDENRSOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937258 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937258 SCANS=3477 52.9174 6163.939941 52.918301 4117.600098 52.919102 14277.959961 52.919899 4955.049805 73.064499 40765.898438 111.026199 8361.019531 154.663101 2067.929932 167.075607 2211.25 168.084 164774.59375 203.016998 1965.550049 204.024002 11371.549805 244.055801 5389529.5 245.001801 1622.689941 245.059097 14058.459961 276.082214 377212.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013937259 PEPMASS=276.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethenamid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C INCHI=InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 INCHIAUX=JLYFCTQDENRSOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937259 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937259 SCANS=3478 73.064697 124268.648438 111.026299 221161.75 151.057693 89822.59375 167.076401 104865.671875 168.084198 2089427.625 186.014008 87016.6875 244.055893 2888335.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937260 PEPMASS=276.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dimethenamid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C INCHI=InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 INCHIAUX=JLYFCTQDENRSOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937260 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937260 SCANS=3479 44.979198 69258.21875 45.033298 97723.273438 48.983799 182503.546875 58.994801 74272.820312 65.0383 77987.179688 67.054001 98199.9375 77.0383 70977.046875 78.046097 51898.839844 80.049202 71741.632812 91.054001 51339.410156 93.057098 57656.628906 94.064903 219654.59375 95.048897 76368.460938 95.072701 123478.5625 97.010399 100822.742188 99.0261 52933.539062 105.057098 69735.773438 111.0261 768361.4375 120.080597 69986.078125 125.041801 74647.039062 126.037102 453046.5 128.052704 78522.507812 134.096298 57839.460938 135.104202 75687.296875 136.0215 54431.519531 137.029297 61471.941406 138.037094 187854.78125 150.037094 83056.617188 151.057602 68011.539062 152.016403 129285.242188 152.052795 158690.015625 153.0242 65250.480469 167.076294 53167.949219 168.084106 689031.25 244.056107 91090.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013937261 PEPMASS=276.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethenamid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C INCHI=InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 INCHIAUX=JLYFCTQDENRSOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937261 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937261 SCANS=3480 48.983898 89500.367188 73.064697 123165.882812 76.978798 101688.21875 111.026299 1038313.5 125.042 121953.132812 126.037201 367790.125 128.052795 127046.046875 135.104294 159519.5625 138.037201 151441.0625 150.037201 104544.890625 151.057693 209324.15625 152.052902 221313.515625 153.024307 127532.929688 167.076401 200868.625 168.084198 2597081.5 186.014008 142892.875 244.056 516154.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937262 PEPMASS=276.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethenamid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C INCHI=InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 INCHIAUX=JLYFCTQDENRSOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937262 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937262 SCANS=3481 45.033401 103895.882812 48.983898 176045.4375 58.9949 62965.921875 73.064697 77203.679688 76.978798 96039.273438 93.069801 72901.828125 94.065002 82067.6875 95.0728 159453.03125 99.026199 67546.882812 108.080704 75793.289062 111.026199 1327672.5 112.033997 100832.453125 113.041901 98895.703125 120.080704 125574.421875 124.034103 65238.390625 125.041901 145487.3125 126.037201 819381.1875 127.044998 80665.039062 128.052795 189437.953125 134.096405 100121.742188 135.104202 179956.515625 137.029404 126091.476562 138.037201 323905.375 150.037201 149865.9375 151.057693 116918.710938 152.016403 121021.976562 152.052902 364940.1875 153.024307 156624.0625 153.060699 102556.382812 168.084106 674492.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937263 PEPMASS=276.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethenamid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C INCHI=InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 INCHIAUX=JLYFCTQDENRSOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937263 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937263 SCANS=3482 41.038399 54413.410156 44.979198 46462.261719 45.033298 129999.609375 48.9837 206395.609375 58.994801 81097.617188 65.0383 54570.941406 67.054001 128224.101562 76.9786 47948.949219 77.0383 68643.578125 78.046204 47464.25 79.054001 61932.53125 91.054001 65669.9375 93.057098 68401.257812 93.069603 43569.21875 94.064903 205437.4375 95.048897 100009.242188 95.072701 255784.515625 97.010399 87919.1875 99.0261 91571.492188 104.049301 43412.710938 105.057098 89032.820312 108.080597 64832.890625 111.0261 1035529.6875 112.033897 94880.867188 113.041801 62387.910156 117.057198 41749.058594 118.065002 57407.769531 119.0728 71774.296875 120.080597 161314.984375 124.0215 58348.851562 124.033897 45128.308594 125.029404 52369.28125 125.041801 104010.726562 126.037102 827214.125 127.044899 48027.03125 128.052704 108718.171875 134.096405 86459.328125 135.104095 67851.648438 136.0215 73734.429688 137.029297 105464.921875 138.037094 343892.75 150.037201 116253.148438 152.016495 224234.46875 152.052902 247749.40625 153.0242 70344.953125 153.060699 59955.578125 168.084198 80210.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013937264 PEPMASS=276.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethenamid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C INCHI=InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 INCHIAUX=JLYFCTQDENRSOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937264 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937264 SCANS=3483 41.038399 60003.609375 44.979198 81412.523438 45.033298 133397.703125 48.983799 221381.390625 58.994801 91224.71875 65.0383 109867.679688 67.054001 181824.828125 70.994797 60168.359375 77.0383 102768.710938 78.046204 87546.148438 79.054001 71510.203125 80.049202 75416.757812 91.054001 75390.992188 93.057098 115282.273438 94.064903 347842.125 95.048897 143206.015625 95.072701 234370.90625 97.010399 139584.703125 99.0261 91262.71875 104.049301 59286.53125 105.057098 124720.921875 111.0261 713299.8125 118.065002 60826.121094 119.0728 70274.03125 120.080597 117681.132812 124.0214 90753.210938 125.041801 58948.230469 126.037102 533573.25 134.096405 57051.789062 136.0215 103686.101562 137.029297 59334.449219 138.037094 237417.96875 150.037201 77340.21875 152.016495 251278.859375 152.052902 99840.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013937265 PEPMASS=382.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopicolide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(CNC(=O)C2=C(Cl)C=CC=C2Cl)C(Cl)=C1 INCHI=InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) INCHIAUX=GBOYJIHYACSLGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937265 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937265 SCANS=3484 52.917 13294.040039 52.919399 31207.339844 159.036301 81260.65625 160.039902 25914.859375 172.955505 1942708.375 343.089294 28216.919922 362.092102 29592.419922 363.095093 156149.140625 364.962891 55542.371094 382.973999 228998.25 383.100189 29946.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013937266 PEPMASS=382.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopicolide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(CNC(=O)C2=C(Cl)C=CC=C2Cl)C(Cl)=C1 INCHI=InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) INCHIAUX=GBOYJIHYACSLGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937266 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937266 SCANS=3485 159.036407 80495.320312 172.955597 3746000.0 212.008698 94693.960938 234.052704 42726.78125 235.056 60244.898438 315.094086 44332.378906 343.089111 77673.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013937267 PEPMASS=382.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluopicolide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(CNC(=O)C2=C(Cl)C=CC=C2Cl)C(Cl)=C1 INCHI=InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) INCHIAUX=GBOYJIHYACSLGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937267 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937267 SCANS=3486 74.014603 183733.09375 86.9627 155793.921875 108.983398 815170.1875 126.993896 54718.648438 128.001694 54278.96875 144.9599 169742.6875 147.677597 29027.480469 159.0354 43886.761719 162.970398 90154.28125 172.954697 1805081.25 206.0327 43188.351562 207.036804 50257.601562 212.007507 49917.691406 235.054596 31331.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013937268 PEPMASS=382.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopicolide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(CNC(=O)C2=C(Cl)C=CC=C2Cl)C(Cl)=C1 INCHI=InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) INCHIAUX=GBOYJIHYACSLGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937268 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937268 SCANS=3487 109.039398 45913.78125 159.036301 82514.890625 160.039597 28002.419922 172.955505 3739678.75 193.998001 14745.299805 212.008408 132672.9375 234.052505 42305.378906 235.056 54774.601562 272.064392 23975.710938 315.093597 40655.71875 343.088715 38388.121094 END IONS BEGIN IONS TITLE=CCMSLIB00013937269 PEPMASS=382.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopicolide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(CNC(=O)C2=C(Cl)C=CC=C2Cl)C(Cl)=C1 INCHI=InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) INCHIAUX=GBOYJIHYACSLGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937269 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937269 SCANS=3488 108.983498 43327.910156 109.039101 39650.191406 126.994003 54204.121094 128.001801 48292.671875 144.960098 99379.34375 159.035797 71878.898438 160.039093 22024.169922 162.970596 74585.101562 172.954895 2877850.25 193.997406 21039.259766 206.032806 27510.119141 207.037903 43631.929688 208.044296 18903.460938 212.007706 60242.308594 234.051804 33969.679688 235.054901 45135.960938 251.049896 17665.300781 272.062897 40097.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937270 PEPMASS=382.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopicolide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(CNC(=O)C2=C(Cl)C=CC=C2Cl)C(Cl)=C1 INCHI=InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) INCHIAUX=GBOYJIHYACSLGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937270 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937270 SCANS=3489 74.0149 19648.970703 86.962898 111349.132812 98.999496 23682.589844 108.983704 310073.46875 109.039497 24254.039062 126.994301 121518.679688 128.002106 112086.023438 144.960495 272211.21875 145.004898 20242.490234 155.000504 28062.970703 159.035995 40426.871094 162.9711 192943.53125 172.955307 1343793.25 172.967896 644328.0625 173.991501 24170.550781 206.033401 59933.710938 207.037796 69362.21875 234.052795 21704.220703 235.055893 30449.359375 272.063507 17821.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013937271 PEPMASS=382.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopicolide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(CNC(=O)C2=C(Cl)C=CC=C2Cl)C(Cl)=C1 INCHI=InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) INCHIAUX=GBOYJIHYACSLGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937271 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937271 SCANS=3490 74.0149 101435.140625 86.962997 302019.25 98.999298 33773.648438 108.983803 1042355.3125 126.9944 123341.84375 128.002197 123103.65625 144.960602 422475.375 162.971207 218760.578125 172.954605 374721.1875 172.966995 907073.75 206.033707 74130.796875 207.037704 86708.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013937272 PEPMASS=364.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenacet_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 INCHIAUX=IANUJLZYFUDJIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937272 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937272 SCANS=3491 52.917999 6212.709961 52.918999 14734.549805 57.069801 21964.640625 109.0448 88818.492188 124.055702 107992.117188 138.035202 2534.320068 152.050705 2460290.0 152.087097 295156.53125 153.054092 6559.850098 154.6763 3443.330078 166.102798 42284.011719 194.097595 2463757.25 195.100906 8538.339844 210.978897 2485.110107 END IONS BEGIN IONS TITLE=CCMSLIB00013937273 PEPMASS=364.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenacet_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 INCHIAUX=IANUJLZYFUDJIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937273 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937273 SCANS=3492 52.9174 5767.100098 52.918201 5046.359863 52.918701 2348.27002 52.919498 7908.649902 57.069698 37084.511719 97.044701 22438.240234 109.044701 359965.375 110.040604 2296.560059 124.055603 937991.75 132.044403 2902.75 152.050598 3785135.75 152.087006 422313.78125 153.054092 11647.099609 154.663895 2315.02002 154.676895 3924.860107 166.102707 54720.601562 194.097595 224582.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937274 PEPMASS=364.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flufenacet_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 INCHIAUX=IANUJLZYFUDJIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937274 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937274 SCANS=3493 75.022598 40547.25 77.0383 138115.953125 83.0289 109283.257812 95.0289 64058.921875 95.048897 104357.65625 96.036697 71378.53125 97.044601 481838.0 104.049301 53298.28125 107.028999 43807.53125 109.044701 583129.875 113.039597 87324.773438 123.024002 97160.59375 123.035202 62482.449219 124.055603 1696411.875 152.050705 860115.9375 152.087097 184623.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937275 PEPMASS=364.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenacet_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 INCHIAUX=IANUJLZYFUDJIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937275 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937275 SCANS=3494 52.917999 6435.029785 52.9189 7261.609863 52.919601 7202.819824 57.069698 25098.160156 97.044701 171644.015625 109.044701 710866.25 110.039902 16057.570312 112.055603 6409.430176 123.024002 31730.410156 124.055603 2455397.25 125.039803 13981.089844 132.044403 16220.030273 152.050705 2061574.75 152.087097 391918.8125 166.102707 17585.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013937276 PEPMASS=364.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenacet_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 INCHIAUX=IANUJLZYFUDJIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937276 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937276 SCANS=3495 41.038399 9975.169922 52.9193 9417.280273 57.069698 10559.299805 77.038399 13471.05957 83.0289 11750.580078 95.048897 18088.330078 96.036797 15330.740234 97.044601 507003.5625 104.049301 31987.439453 109.044701 791597.9375 110.039902 29320.519531 112.055603 21640.369141 115.0541 16745.429688 123.024002 129789.390625 124.055603 2908053.75 125.039597 28073.089844 132.044296 23501.939453 134.0401 14486.25 135.060104 12118.580078 137.063507 15601.570312 152.050705 726873.3125 152.087097 262686.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937277 PEPMASS=364.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenacet_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 INCHIAUX=IANUJLZYFUDJIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937277 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937277 SCANS=3496 77.0383 56220.359375 83.0289 50221.730469 95.028999 28164.269531 95.048897 80227.28125 96.036797 59562.238281 97.044601 820218.0625 104.049301 75623.71875 107.028999 25594.349609 109.044701 756425.0 110.039902 47556.640625 112.055496 31794.660156 113.039597 49179.671875 115.0541 30624.160156 123.024002 217096.84375 123.034897 30903.169922 124.055603 2197333.25 125.039597 20158.269531 134.039993 35479.21875 136.055801 26262.240234 137.0634 26465.849609 152.050598 217205.875 152.087097 111906.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013937278 PEPMASS=364.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenacet_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1 INCHI=InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 INCHIAUX=IANUJLZYFUDJIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937278 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937278 SCANS=3497 77.038399 136778.46875 83.028999 133844.9375 95.028999 72185.703125 95.049004 187141.28125 96.036797 109938.203125 97.044701 839643.625 104.049301 103153.546875 107.028999 61009.089844 109.044701 606643.875 110.039902 44203.578125 113.039597 118997.84375 123.024002 185119.4375 123.035103 88862.992188 124.055603 1246832.375 136.055695 46648.980469 152.050598 53584.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013937279 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoxycarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) INCHIAUX=HJUFTIJOISQSKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937279 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937279 SCANS=3498 44.049198 56725.738281 88.038902 3511999.0 116.070297 3441052.25 256.096985 453720.21875 302.139191 70440.546875 302.269501 20080.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013937280 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoxycarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) INCHIAUX=HJUFTIJOISQSKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937280 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937280 SCANS=3499 44.049301 274801.15625 70.028503 82895.71875 88.039001 5275898.0 94.0411 20064.400391 116.070396 802775.875 120.056801 21017.980469 163.062607 46254.421875 183.080399 33136.851562 185.059601 19585.509766 186.067505 17652.830078 211.075394 47254.460938 213.054596 40708.339844 213.091003 17469.519531 242.248199 21481.119141 256.096985 129717.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013937281 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenoxycarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) INCHIAUX=HJUFTIJOISQSKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937281 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937281 SCANS=3500 42.033699 61451.058594 44.0494 733003.0 70.028603 68895.84375 88.0392 1991722.25 115.054199 51978.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013937282 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoxycarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) INCHIAUX=HJUFTIJOISQSKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937282 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937282 SCANS=3501 42.033699 27389.560547 44.049301 574265.1875 66.046097 33063.488281 70.028503 124484.84375 88.039001 4342021.0 88.0755 38850.558594 94.0411 58896.269531 107.049004 21926.259766 116.070396 127911.429688 118.0411 24025.269531 120.056702 48255.238281 129.069702 28872.279297 141.069595 22713.339844 163.062698 20328.550781 183.080307 25375.179688 185.059494 29502.570312 186.067398 38775.75 213.054596 41910.371094 END IONS BEGIN IONS TITLE=CCMSLIB00013937283 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoxycarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) INCHIAUX=HJUFTIJOISQSKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937283 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937283 SCANS=3502 42.0336 52706.679688 44.049301 878162.9375 44.051601 25627.990234 44.052601 14911.44043 52.918701 14281.639648 66.046204 30144.220703 70.028503 111034.0625 77.0383 16069.900391 88.039001 2904152.5 88.075401 22943.400391 91.054001 37544.289062 94.0411 55361.28125 95.048897 27051.75 105.033203 14337.959961 107.048897 27557.869141 115.054001 19906.609375 116.070396 16999.009766 118.0411 26601.279297 120.056801 36016.070312 128.061905 12807.410156 129.069702 60378.339844 141.069702 43355.328125 157.064697 15333.509766 165.069702 18047.570312 186.067505 35579.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013937284 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoxycarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) INCHIAUX=HJUFTIJOISQSKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937284 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937284 SCANS=3503 42.033699 64026.121094 44.0494 1059296.875 70.028603 80934.601562 88.0392 1650172.5 91.0541 54569.980469 95.049103 56232.300781 115.054199 64153.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013937285 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenoxycarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) INCHIAUX=HJUFTIJOISQSKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937285 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937285 SCANS=3504 42.0336 78392.859375 44.049301 986901.5625 66.046097 25726.050781 70.028503 46260.949219 77.0383 55157.828125 88.039001 771114.5625 91.054001 62170.0 94.0411 34488.78125 95.048897 70261.210938 115.054001 97307.640625 128.061798 45189.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013937286 PEPMASS=240.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clomazone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O INCHI=InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 INCHIAUX=KIEDNEWSYUYDSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937286 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937286 SCANS=3505 52.917 2368.959961 52.918201 16084.650391 52.919399 6927.109863 55.053902 4020.090088 73.0644 6935.290039 89.038498 6614.459961 100.075302 42515.671875 114.054497 19515.75 124.670502 5104.950195 125.0149 6788961.5 125.361099 6066.450195 126.018204 16294.929688 128.070206 216153.3125 140.025696 12129.969727 240.078506 2741743.5 241.082199 5795.569824 END IONS BEGIN IONS TITLE=CCMSLIB00013937287 PEPMASS=240.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clomazone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O INCHI=InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 INCHIAUX=KIEDNEWSYUYDSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937287 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937287 SCANS=3506 52.917801 4332.47998 52.918598 2679.139893 55.054001 10175.179688 63.0229 4917.77002 72.9842 2207.699951 73.064598 9041.629883 89.038498 27643.650391 90.046204 2825.199951 98.999702 7266.75 100.0755 8858.570312 114.054604 8691.370117 124.671303 14851.860352 125.014999 10417027.0 125.360298 14560.070312 126.018303 28375.900391 128.070404 30468.330078 140.026093 1795.140015 240.078598 73160.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013937288 PEPMASS=240.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Clomazone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O INCHI=InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 INCHIAUX=KIEDNEWSYUYDSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937288 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937288 SCANS=3507 46.968102 9554.049805 48.9837 41700.980469 50.0149 11191.700195 51.0228 11313.339844 62.014801 73637.921875 63.022598 460266.09375 64.030502 35806.089844 65.0383 94757.617188 72.983597 359059.3125 74.999298 46601.820312 75.022797 7231.330078 89.0382 1673241.5 90.046097 547658.0625 96.983597 22554.990234 98.999298 799950.5625 125.014999 4727005.0 126.018501 9736.0 147.663895 7566.259766 147.672501 20894.830078 147.679504 12787.889648 147.696106 16731.089844 147.703995 20226.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013937289 PEPMASS=240.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clomazone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O INCHI=InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 INCHIAUX=KIEDNEWSYUYDSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937289 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937289 SCANS=3508 52.9174 6611.089844 52.918201 6277.330078 52.919102 5342.830078 52.919998 5916.97998 55.054001 11346.349609 63.0229 6806.549805 72.983902 4432.720215 73.064499 5505.140137 89.032799 2685.919922 89.0383 162380.125 89.044899 1344.5 90.046097 30005.789062 98.999298 61089.0 124.671097 16128.129883 125.0149 10467028.0 125.360497 15976.730469 126.018204 26137.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013937290 PEPMASS=240.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clomazone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O INCHI=InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 INCHIAUX=KIEDNEWSYUYDSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937290 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937290 SCANS=3509 52.9175 7242.790039 52.918301 8682.639648 52.919102 4651.430176 55.054001 8406.519531 63.022701 29066.269531 65.0383 16186.990234 72.983803 11503.620117 74.999298 5927.370117 89.0382 855419.8125 90.046097 221485.046875 98.999298 391868.5625 124.666901 3640.98999 124.672798 5062.470215 125.014999 9159374.0 125.359001 4706.470215 125.364403 3512.340088 126.018204 20485.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013937291 PEPMASS=240.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clomazone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O INCHI=InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 INCHIAUX=KIEDNEWSYUYDSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937291 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937291 SCANS=3510 52.918098 8911.370117 52.9189 7337.009766 62.014999 6613.680176 63.022701 119805.828125 65.0383 79593.570312 72.983704 55025.101562 74.999298 35814.949219 89.0383 2012606.75 90.046097 752655.0 90.052597 6256.47998 96.983704 9431.370117 98.999397 1137607.75 125.015099 5988519.0 125.361198 6586.140137 126.018303 10372.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013937292 PEPMASS=240.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clomazone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CON(CC2=C(Cl)C=CC=C2)C1=O INCHI=InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 INCHIAUX=KIEDNEWSYUYDSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937292 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937292 SCANS=3511 48.9837 12982.110352 52.917702 7821.790039 52.919102 8006.220215 62.0149 19800.410156 63.022598 357504.25 64.030502 10526.620117 65.0382 169776.546875 72.983597 213547.265625 74.999298 80644.609375 89.0382 2723293.75 90.045998 1237126.25 96.983597 24394.289062 98.999199 1685259.5 125.0149 2845513.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937293 PEPMASS=324.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutolanil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) INCHIAUX=PTCGDEVVHUXTMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937293 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937293 SCANS=3512 40.177898 1007.349976 41.561298 982.630005 42.932301 1140.650024 43.111698 988.539978 43.1357 984.049988 45.973301 1139.680054 52.917301 6120.299805 52.917801 996.01001 52.9184 11981.929688 52.9188 4115.240234 52.919701 9289.150391 54.4342 1043.089966 56.056801 1204.949951 60.4062 951.219971 83.970001 1038.670044 85.875801 975.940002 87.780296 1065.26001 90.970703 959.909973 102.096603 1138.48999 102.464401 995.549988 103.584999 1135.369995 111.043701 2485.560059 116.007301 1191.51001 129.824905 1047.51001 144.770905 1090.650024 152.665497 1126.680054 154.662903 1012.320007 173.020905 29306.119141 177.831406 1056.25 202.737701 978.299988 209.106796 1099.5 242.060898 73909.890625 262.067108 1127079.875 263.071594 1980.310059 282.073303 1123305.625 283.076508 2711.47998 304.114105 265955.15625 324.120392 672793.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013937294 PEPMASS=324.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutolanil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) INCHIAUX=PTCGDEVVHUXTMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937294 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937294 SCANS=3513 52.9165 934.799988 52.918098 12557.889648 52.919601 6815.660156 65.038696 8400.089844 93.033401 19346.150391 111.043999 54742.410156 121.039597 6667.220215 130.028702 29688.75 154.661804 1054.209961 154.675995 980.409973 173.003601 926.5 173.020706 144919.296875 214.066605 5183.009766 215.073898 1044.699951 222.054306 4208.870117 240.064697 1552.219971 242.028198 1237.890015 242.061005 1400570.375 243.064499 6666.069824 261.018402 974.340027 262.067291 1735367.5 263.070587 9306.889648 282.038788 1757.75 282.073486 100684.953125 284.108185 9887.780273 304.114288 54583.5 322.712494 1009.900024 324.120605 1079.849976 END IONS BEGIN IONS TITLE=CCMSLIB00013937295 PEPMASS=324.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flutolanil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) INCHIAUX=PTCGDEVVHUXTMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937295 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937295 SCANS=3514 53.001999 20113.699219 65.0383 1341954.0 75.003899 20673.669922 75.022598 89221.398438 93.033203 257738.046875 95.0289 89916.382812 102.033501 38042.101562 111.0438 622153.1875 113.039398 107250.226562 120.044098 27885.310547 121.039398 122133.929688 123.035004 72518.46875 125.019501 80996.601562 130.028503 273999.65625 130.039703 47881.730469 139.054001 27165.410156 145.025696 665071.125 147.667496 16193.330078 147.677002 21272.130859 147.698502 21418.810547 147.708099 15765.490234 166.064804 20561.039062 173.020599 241903.328125 214.066101 16628.669922 242.060898 752946.0625 262.0672 80350.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937296 PEPMASS=324.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutolanil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) INCHIAUX=PTCGDEVVHUXTMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937296 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937296 SCANS=3515 52.918098 19183.869141 52.9198 8489.179688 65.038399 391114.28125 93.033302 398966.5 110.036201 1509.089966 111.036102 1745.969971 111.0439 887673.9375 119.012497 2233.870117 121.039497 166241.234375 121.049599 1688.569946 123.024002 3503.800049 130.028595 425554.1875 139.018906 1245.599976 145.025803 30480.740234 150.034607 1651.829956 154.677002 1668.670044 166.064896 9394.259766 173.020599 382677.3125 180.044403 4608.459961 186.071594 991.169983 187.053894 2530.189941 194.059906 13734.259766 195.067093 1957.699951 196.056107 1113.430054 200.050201 7085.629883 201.034393 2119.120117 214.066101 25514.740234 222.054703 23208.310547 224.050598 5541.160156 240.065399 6886.850098 242.060898 2086415.0 243.063995 10521.990234 262.0672 262480.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937297 PEPMASS=324.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutolanil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) INCHIAUX=PTCGDEVVHUXTMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937297 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937297 SCANS=3516 52.917702 11060.620117 52.9193 12309.169922 65.038399 1644032.875 93.033302 634182.0 102.033699 10776.259766 111.0439 1317202.625 120.044197 16747.640625 121.039497 271039.03125 123.024002 10642.570312 130.028595 557513.75 130.039505 32785.5 139.054092 10910.169922 145.025803 284024.34375 166.064896 34835.121094 173.020599 435193.78125 194.059692 22637.589844 214.065994 30162.009766 222.054993 13268.240234 242.060898 498332.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013937298 PEPMASS=324.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutolanil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) INCHIAUX=PTCGDEVVHUXTMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937298 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937298 SCANS=3517 52.918598 16257.19043 65.0383 2295475.25 93.033203 286524.5625 102.0336 37279.621094 111.0438 596428.375 120.044098 43628.75 121.039398 130444.679688 130.028503 272444.8125 130.039795 81247.4375 139.054092 30729.0 145.025803 856522.5 166.065002 37573.101562 173.020706 256034.1875 214.066299 16914.349609 242.061203 37627.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013937299 PEPMASS=324.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutolanil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1 INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) INCHIAUX=PTCGDEVVHUXTMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937299 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937299 SCANS=3518 52.918201 18015.060547 53.0019 27888.160156 55.017601 9119.740234 65.0382 2224400.75 65.044296 24606.939453 75.022598 27068.740234 92.049103 11791.019531 93.033096 92085.4375 95.028801 44487.96875 102.033501 75981.132812 111.043701 180427.375 113.039299 63761.570312 120.043999 65453.800781 121.039299 40725.289062 123.034897 46580.5 125.019402 46322.441406 126.027199 11116.620117 130.028397 104651.546875 130.039703 102882.203125 139.053894 54139.519531 140.048996 34446.378906 145.025604 1455176.125 166.064804 24996.5 173.020493 90885.34375 214.065994 11347.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013937300 PEPMASS=459.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxastrobin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 INCHI=InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 INCHIAUX=UFEODZBUAFNAEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937300 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937300 SCANS=3519 52.9179 17395.730469 52.9189 19847.859375 52.920399 6797.169922 120.0439 11711.870117 188.036606 6087.939941 427.059906 287342.84375 459.086304 134564.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013937301 PEPMASS=459.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxastrobin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 INCHI=InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 INCHIAUX=UFEODZBUAFNAEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937301 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937301 SCANS=3520 45.033298 34213.019531 90.0336 34425.019531 104.049202 37935.140625 120.044197 204410.546875 132.044296 56075.199219 134.059906 37590.761719 138.010406 167189.515625 145.039505 162185.171875 164.034103 81558.679688 170.034805 31014.509766 176.037994 50206.078125 178.029907 28979.380859 179.000595 71147.210938 183.996002 27628.730469 188.037796 357368.96875 190.049606 31040.429688 205.040604 34277.03125 230.036301 38511.378906 231.020203 45957.269531 246.031494 60927.429688 427.061493 98576.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013937302 PEPMASS=459.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluoxastrobin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 INCHI=InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 INCHIAUX=UFEODZBUAFNAEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937302 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937302 SCANS=3521 65.0383 67864.15625 75.022598 148065.5625 77.0383 73482.898438 90.033501 126275.546875 93.033203 45000.980469 95.048798 58313.910156 102.033501 126522.109375 105.033203 40791.5 110.999298 104796.351562 120.044098 179063.015625 122.039703 48396.859375 129.009796 119830.617188 129.044495 93901.921875 130.028702 60496.25 130.039703 153922.9375 133.031906 70760.742188 138.010193 255336.1875 139.005493 124997.84375 145.039307 127036.101562 150.034698 154067.5625 164.033905 71931.398438 178.029602 76512.648438 188.037796 534726.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013937303 PEPMASS=459.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxastrobin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 INCHI=InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 INCHIAUX=UFEODZBUAFNAEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937303 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937303 SCANS=3522 45.033298 34587.691406 65.0383 39014.71875 90.033501 107037.53125 93.033203 38148.570312 95.048798 39839.75 104.049202 56569.460938 106.028503 43755.179688 119.036301 39115.410156 120.044098 177631.59375 129.009598 59943.921875 130.028793 81578.117188 130.039795 46188.628906 132.044098 39447.269531 138.0103 439081.90625 139.0056 51939.941406 145.039398 232289.390625 150.034698 132637.40625 161.034302 52515.289062 164.033997 136543.40625 168.0009 43228.230469 170.034698 44450.441406 175.029999 45785.769531 178.029602 118188.546875 179.000504 76917.328125 188.037796 863828.1875 205.040405 44219.679688 205.061005 37579.410156 230.036102 59784.96875 306.067505 70767.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013937304 PEPMASS=459.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxastrobin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 INCHI=InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 INCHIAUX=UFEODZBUAFNAEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937304 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937304 SCANS=3523 65.0383 59701.039062 90.033501 127124.429688 93.033203 54827.378906 95.048798 41900.230469 102.033501 60809.710938 110.999298 95897.921875 119.036201 42492.308594 120.043999 142439.4375 122.039703 58693.289062 129.009705 124615.390625 129.044403 110820.09375 130.028595 95407.421875 130.039703 127088.953125 138.010193 423968.3125 138.994095 40224.289062 139.005493 151087.484375 145.039307 150205.375 150.034698 293927.71875 164.033905 85043.867188 168.000793 76131.8125 175.029907 53715.289062 178.029602 152293.390625 188.037796 853174.875 230.035904 40695.328125 306.067413 43480.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013937305 PEPMASS=459.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxastrobin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 INCHI=InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 INCHIAUX=UFEODZBUAFNAEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937305 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937305 SCANS=3524 65.0383 86413.992188 75.022598 105479.96875 77.0383 57700.429688 90.033501 136530.53125 93.033203 65176.171875 95.048798 58326.378906 102.033501 145523.1875 105.033203 73250.742188 110.999298 160963.15625 119.036301 40831.640625 120.044098 163941.578125 122.039803 95437.359375 129.009796 174530.640625 129.044495 197950.5625 130.028595 73317.359375 130.039703 233555.046875 133.031906 93195.109375 138.010193 239303.515625 138.994095 44217.828125 139.005493 211845.171875 145.039398 85714.101562 150.034698 308606.53125 160.042892 59207.351562 168.000793 64208.398438 178.029602 83096.40625 188.037796 589601.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937306 PEPMASS=459.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluoxastrobin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 INCHI=InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 INCHIAUX=UFEODZBUAFNAEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937306 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937306 SCANS=3525 43.0177 26324.849609 51.022701 58410.53125 63.022701 30545.630859 65.0383 103372.90625 66.046204 21500.849609 74.0149 23948.449219 75.022697 249851.15625 77.0383 99143.382812 78.0336 22433.419922 90.0336 141112.65625 91.041397 28306.830078 92.025398 43811.109375 92.049202 41582.808594 93.033203 55409.0 94.041 18323.169922 95.0289 29676.449219 95.048897 95967.859375 98.999298 41630.648438 102.0336 239249.703125 103.041397 22572.419922 105.033203 103431.757812 105.044502 26655.279297 107.0289 56078.710938 110.999298 196345.390625 111.0438 33588.121094 113.039497 43219.800781 114.0336 24677.980469 115.041397 34305.089844 116.036697 28629.550781 117.044403 19887.740234 119.036301 40451.539062 120.044098 191231.46875 121.031799 34463.121094 122.039803 92165.382812 123.035004 51739.921875 128.002106 18113.849609 129.009903 178448.765625 129.044495 180965.34375 130.028702 49434.828125 130.039703 290450.625 132.024094 46781.941406 133.031906 154623.71875 134.039795 27804.939453 138.0103 104095.382812 138.994293 27841.019531 139.005493 217755.234375 140.036697 18072.279297 140.989899 31676.509766 144.031601 19177.039062 145.039398 42610.019531 149.026993 18855.359375 150.034698 183382.484375 154.039703 18840.259766 159.035004 27382.099609 160.042801 75142.8125 161.026993 29773.320312 168.000702 46603.339844 169.039398 39605.320312 175.029907 23752.830078 178.029602 20369.560547 188.037796 297801.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013937307 PEPMASS=316.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flusilazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 INCHIAUX=FQKUGOMFVDPBIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937307 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937307 SCANS=3526 91.0541 49716.980469 165.069794 60426.660156 169.047806 55510.761719 187.058395 859886.875 201.073898 37166.851562 205.069 20801.880859 316.107391 1269883.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937308 PEPMASS=316.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flusilazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 INCHIAUX=FQKUGOMFVDPBIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937308 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937308 SCANS=3527 77.005096 184686.765625 77.0383 86476.96875 91.054001 118984.742188 95.015602 76707.640625 95.048897 95720.398438 105.069702 49345.210938 152.061905 66283.210938 153.069595 56659.800781 165.069595 1275547.875 166.077393 323631.5 169.047699 586573.4375 171.043396 96143.921875 185.075806 142642.421875 187.058304 1598425.875 247.074799 84263.578125 316.107513 91125.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013937309 PEPMASS=316.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flusilazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 INCHIAUX=FQKUGOMFVDPBIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937309 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937309 SCANS=3528 44.978901 130494.367188 46.974499 330067.375 65.0382 116427.820312 77.004997 185225.40625 77.0382 340197.4375 79.053902 117983.148438 83.028801 145409.296875 91.053902 286860.375 95.015503 116897.273438 95.048798 524767.5 103.053902 86449.992188 105.044403 92441.289062 105.069603 158013.609375 109.044502 406959.875 115.053902 183013.421875 139.054001 108060.453125 152.061798 240287.734375 153.069595 93035.242188 163.054001 136937.765625 164.061905 198791.234375 165.069595 1580630.25 166.077301 100593.757812 183.060303 205327.703125 185.075897 131158.828125 187.058304 177688.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013937310 PEPMASS=316.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flusilazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 INCHIAUX=FQKUGOMFVDPBIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937310 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937310 SCANS=3529 62.989498 61697.671875 77.005096 254099.484375 77.0383 338723.15625 79.000702 47455.648438 79.054001 66375.992188 81.0 55931.21875 91.054001 108681.546875 95.015701 111185.4375 95.048897 384290.375 97.011299 41430.550781 103.054001 56817.320312 105.044502 67390.75 105.069603 181874.0625 109.044601 55358.171875 141.069595 81300.070312 152.061905 109089.15625 153.069702 138700.6875 165.069702 1977647.5 166.077393 243562.796875 169.047806 143917.96875 171.043396 131293.453125 179.085297 47093.121094 183.060394 87322.679688 185.075897 274170.78125 187.058304 320364.90625 217.048004 39387.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013937311 PEPMASS=316.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flusilazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 INCHIAUX=FQKUGOMFVDPBIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937311 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937311 SCANS=3530 46.974602 79832.710938 62.989399 82667.070312 77.004997 169536.140625 77.0383 390031.75 79.053902 116332.960938 91.053902 260517.328125 95.015602 69019.242188 95.048798 478414.625 103.053902 82096.148438 105.044502 77909.3125 105.069603 220091.734375 109.044502 198603.34375 115.053902 85107.203125 152.061798 184729.390625 153.069595 137456.265625 164.061905 114729.796875 165.069595 1641126.0 183.060303 139233.15625 185.075897 150691.15625 187.058304 126804.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013937312 PEPMASS=316.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flusilazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 INCHIAUX=FQKUGOMFVDPBIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937312 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937312 SCANS=3531 44.979 207297.984375 46.974602 274024.5625 65.038399 108286.632812 77.005096 158342.0 77.0383 431755.375 79.054001 177818.5 91.054001 586072.5625 95.048897 554373.0625 103.054001 147224.90625 105.069702 187490.796875 109.044601 564472.5 115.054001 206630.90625 152.061905 394741.5 164.061905 264223.5 165.069702 1772978.5 170.052505 99423.242188 183.060303 287954.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013937313 PEPMASS=316.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flusilazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 INCHIAUX=FQKUGOMFVDPBIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937313 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937313 SCANS=3532 44.978901 265452.09375 46.974499 396471.28125 51.022701 70916.828125 62.989399 54367.980469 65.0383 208325.40625 77.004997 121987.960938 77.0382 349464.09375 79.053902 127810.390625 83.028801 119702.671875 89.0382 73849.8125 91.053902 462111.3125 95.015602 49882.820312 95.048798 424349.78125 103.053902 125981.976562 105.044403 75345.9375 105.069603 71224.429688 109.044502 736742.375 115.053902 259916.234375 127.054001 36853.328125 133.044495 46820.308594 139.054001 149767.796875 150.046204 73348.367188 151.054001 76646.632812 152.061798 387742.1875 163.054001 148313.328125 164.061798 287461.375 165.069595 1211063.125 169.064606 108602.101562 170.052399 123803.007812 178.077606 66111.6875 183.060196 318584.875 END IONS BEGIN IONS TITLE=CCMSLIB00013937314 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimoxystrobin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ INCHIAUX=WXUZAHCNPWONDH-DYTRJAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937314 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937314 SCANS=3533 58.028599 406325.84375 116.049301 1726258.25 134.059906 362501.71875 205.097 3464393.0 210.127502 94964.6875 223.098999 48059.921875 238.122406 795989.5 280.133087 101338.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013937315 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimoxystrobin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ INCHIAUX=WXUZAHCNPWONDH-DYTRJAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937315 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937315 SCANS=3534 58.028599 1377802.875 116.049301 4116475.5 117.0569 38826.421875 118.065002 28952.390625 121.064697 46551.339844 134.059998 286535.375 135.080307 38041.078125 148.075607 49142.410156 193.100601 59680.070312 195.104202 41050.421875 196.112106 24275.839844 205.097305 455218.71875 210.127808 90997.71875 221.096207 25307.410156 223.099304 173121.234375 238.122803 182035.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013937316 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dimoxystrobin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ INCHIAUX=WXUZAHCNPWONDH-DYTRJAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937316 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937316 SCANS=3535 58.0285 1289312.125 63.022701 147800.15625 89.0383 891975.8125 90.0336 45349.25 90.046204 53929.050781 91.054001 67962.851562 116.049301 2054720.75 117.056999 111944.273438 134.059906 205731.15625 178.077698 40023.121094 180.080704 54004.570312 223.099197 55815.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013937317 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimoxystrobin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ INCHIAUX=WXUZAHCNPWONDH-DYTRJAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937317 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937317 SCANS=3536 52.918999 18684.990234 58.0284 1761022.375 89.0382 73005.929688 91.053902 30928.990234 116.049103 4015367.5 117.056801 125057.851562 118.064697 38378.019531 121.0644 51147.230469 134.059692 271951.46875 135.080093 43936.488281 148.075394 34659.78125 178.077194 25101.449219 180.080505 27898.179688 193.1008 46647.121094 195.103897 70145.09375 205.096497 22558.679688 210.127197 19285.390625 221.095795 24518.980469 223.098907 168411.625 238.122299 17328.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013937318 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimoxystrobin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ INCHIAUX=WXUZAHCNPWONDH-DYTRJAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937318 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937318 SCANS=3537 52.918201 20457.900391 58.0284 1768421.375 89.0382 377204.25 91.053802 66415.179688 116.049103 3482666.0 117.056801 176253.46875 118.064598 30551.269531 119.036102 22424.230469 121.064499 31118.810547 134.059692 209826.1875 135.080093 28539.949219 145.0755 21305.779297 178.077301 45493.878906 180.080399 78833.007812 194.095993 38419.828125 195.104004 41018.320312 223.098801 85758.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013937319 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimoxystrobin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ INCHIAUX=WXUZAHCNPWONDH-DYTRJAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937319 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937319 SCANS=3538 58.0284 1486996.0 89.0382 992370.9375 91.053902 86672.171875 116.049103 2397075.5 117.0569 170650.6875 134.059799 121033.34375 178.077499 54893.148438 180.080505 109122.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937320 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimoxystrobin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ INCHIAUX=WXUZAHCNPWONDH-DYTRJAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937320 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937320 SCANS=3539 58.0284 1288424.625 63.022598 114750.570312 65.0382 58106.570312 89.0382 1685419.125 90.033401 70257.273438 90.045998 97345.59375 91.053802 92402.617188 116.049103 1389641.875 117.056801 133577.015625 134.059601 58113.410156 165.069504 33935.191406 178.077301 64487.980469 180.080399 97262.023438 194.0961 41619.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013937321 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metamitron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 INCHI=InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 INCHIAUX=VHCNQEUWZYOAEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937321 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937321 SCANS=3540 104.0494 194069.828125 106.065102 190907.765625 145.039703 124070.140625 174.078903 282938.125 175.098007 752641.125 203.093002 7862041.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937322 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metamitron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 INCHI=InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 INCHIAUX=VHCNQEUWZYOAEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937322 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937322 SCANS=3541 42.0336 526912.375 44.049301 146733.34375 57.044498 194439.875 72.044098 65449.269531 72.055298 83592.210938 77.0383 68812.859375 79.054001 226868.125 83.023697 115343.257812 89.0383 98915.0625 92.049202 51630.53125 95.048897 109586.171875 104.049301 871225.6875 105.057098 140775.015625 106.064903 333972.71875 119.060204 57213.070312 130.065002 138276.765625 134.071106 70474.179688 145.039597 240586.5 158.071304 74089.070312 159.078995 58564.898438 174.078796 573712.4375 175.0979 1997149.625 203.092804 1217135.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937323 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metamitron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 INCHI=InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 INCHIAUX=VHCNQEUWZYOAEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937323 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937323 SCANS=3542 42.033699 1269820.75 51.022701 155986.203125 77.0383 200533.40625 95.048897 303881.6875 104.049301 549851.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937324 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metamitron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 INCHI=InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 INCHIAUX=VHCNQEUWZYOAEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937324 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937324 SCANS=3543 42.033699 1226985.5 43.0415 61778.390625 44.049301 108905.28125 56.012901 54859.871094 57.044498 169127.3125 77.038399 161515.84375 79.054001 193969.328125 83.023804 94522.257812 89.038399 95445.226562 92.049301 95699.789062 95.049004 244425.25 104.049301 1190770.625 105.057198 205333.734375 106.065002 120143.851562 130.065094 82196.890625 159.079102 61647.011719 174.078903 121542.75 175.098007 445309.21875 203.087494 69070.976562 END IONS BEGIN IONS TITLE=CCMSLIB00013937325 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metamitron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 INCHI=InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 INCHIAUX=VHCNQEUWZYOAEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937325 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937325 SCANS=3544 42.033699 1416303.75 43.0415 53563.808594 44.049301 49521.058594 56.012901 48426.050781 57.044498 100482.46875 77.038399 224723.71875 79.054001 98765.179688 89.038399 79224.78125 92.049202 49793.460938 95.049004 327507.96875 104.049301 1080534.0 105.044601 55625.699219 105.057098 66417.59375 118.052399 67185.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013937326 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metamitron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 INCHI=InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 INCHIAUX=VHCNQEUWZYOAEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937326 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937326 SCANS=3545 42.0336 1437103.875 57.044498 60474.878906 77.0383 293140.9375 89.0383 64486.910156 95.048897 391167.375 104.049202 788997.75 105.044403 63721.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013937327 PEPMASS=203.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metamitron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 INCHI=InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 INCHIAUX=VHCNQEUWZYOAEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937327 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937327 SCANS=3546 42.0336 1400241.875 51.022701 107697.070312 77.0383 328328.90625 89.0383 42660.898438 95.048897 411997.375 104.049202 470350.9375 105.044502 70276.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013937328 PEPMASS=278.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl INCHI=InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 INCHIAUX=STEPQTYSZVCJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937328 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937328 SCANS=3547 52.9179 3826.620117 52.9184 9273.980469 52.9193 8180.529785 76.979301 9834.179688 133.713898 2554.340088 134.096207 3685054.5 134.480499 1804.849976 135.099594 7208.930176 210.067993 2947795.5 210.821701 1757.449951 211.070496 2560.379883 242.094299 6409.149902 278.105804 17652.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013937329 PEPMASS=278.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl INCHI=InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 INCHIAUX=STEPQTYSZVCJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937329 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937329 SCANS=3548 48.983898 16346.349609 52.916901 4319.919922 52.9179 7991.200195 52.918999 4006.550049 52.919601 4449.629883 52.920399 1526.130005 76.978798 37040.21875 77.038902 4187.160156 90.011002 2023.030029 105.069901 15704.540039 132.080704 2774.300049 133.713806 11021.150391 134.096497 7573814.5 134.481201 11833.030273 135.100006 11174.959961 154.663101 2171.01001 210.068497 206964.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013937330 PEPMASS=278.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metazachlor_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl INCHI=InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 INCHIAUX=STEPQTYSZVCJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937330 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937330 SCANS=3549 48.983799 302559.84375 51.0228 121483.21875 65.038399 23409.980469 76.978798 39564.410156 77.038498 461460.125 79.0541 474992.34375 91.0541 65844.328125 95.049103 359689.09375 103.054199 302615.4375 105.044701 62367.851562 105.069901 1140969.0 106.077698 22251.660156 107.085503 32780.019531 117.057297 49693.859375 118.065102 19204.800781 119.072998 26623.769531 123.080498 35635.359375 132.080902 32957.0 134.096497 2925147.75 147.696594 21595.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013937331 PEPMASS=278.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl INCHI=InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 INCHIAUX=STEPQTYSZVCJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937331 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937331 SCANS=3550 48.983799 67298.59375 52.918701 12198.19043 52.919601 5790.689941 76.978699 78655.59375 79.0541 11838.080078 90.010201 5920.810059 103.054298 9690.820312 105.069801 207196.34375 107.085403 15491.790039 119.0728 7640.419922 123.080498 14533.900391 132.080902 15092.769531 133.714401 8513.30957 134.096405 7522368.5 134.480804 7895.0 135.099701 10452.860352 END IONS BEGIN IONS TITLE=CCMSLIB00013937332 PEPMASS=278.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl INCHI=InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 INCHIAUX=STEPQTYSZVCJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937332 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937332 SCANS=3551 48.983799 149102.546875 76.9786 78532.820312 77.038498 26152.050781 79.054001 128713.429688 91.0541 26243.839844 95.049004 31828.560547 103.0541 85761.671875 105.069702 1362099.125 106.077499 32617.230469 107.085403 70468.023438 119.072899 45898.769531 123.080299 76336.226562 132.080704 58192.328125 134.096298 5653615.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937333 PEPMASS=278.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl INCHI=InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 INCHIAUX=STEPQTYSZVCJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937333 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937333 SCANS=3552 48.983799 236212.546875 76.9786 49020.949219 77.038399 134246.71875 79.054001 552786.5625 91.054001 68288.242188 95.048897 180481.203125 103.054001 376109.21875 105.069702 2719845.0 106.077499 58028.949219 107.085297 83138.890625 117.057098 34223.429688 118.064903 23486.970703 119.0728 70067.148438 123.080299 81017.859375 132.080704 76793.0 134.096298 2549535.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937334 PEPMASS=278.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl INCHI=InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 INCHIAUX=STEPQTYSZVCJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937334 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937334 SCANS=3553 48.983799 333355.78125 51.0228 35105.410156 76.978699 21587.179688 77.038399 372931.6875 79.054001 1055177.0 91.0541 105928.78125 95.049004 516412.03125 103.0541 708181.875 105.044502 87923.53125 105.069702 2255579.0 106.077499 41935.929688 107.085403 39729.398438 117.057198 60549.96875 118.065002 36956.898438 119.0728 46322.660156 123.080399 37249.828125 132.080795 56058.730469 134.096298 707840.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937335 PEPMASS=304.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorph_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ INCHIAUX=RYAUSSKQMZRMAI-ALOPSCKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937335 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937335 SCANS=3554 52.917 3833.719971 52.917599 4627.47998 52.918301 8903.269531 52.918701 10837.990234 52.919399 14645.919922 116.106796 31734.509766 130.122299 32504.820312 147.116592 45066.738281 304.263611 7581620.5 305.26709 58164.761719 305.578094 5967.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013937336 PEPMASS=304.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorph_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ INCHIAUX=RYAUSSKQMZRMAI-ALOPSCKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937336 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937336 SCANS=3555 41.038502 14865.790039 52.917198 4135.910156 52.918098 5756.209961 52.918598 2576.399902 52.919102 3446.25 52.919498 2289.639893 52.919899 2781.560059 56.049301 2076.030029 57.069698 251060.5625 57.070301 7510.899902 59.049 2765.73999 70.065102 6664.319824 72.080704 17423.269531 86.096298 4367.919922 88.075699 8621.360352 91.054199 23170.029297 98.096298 310734.0 100.112 3030.120117 102.091301 17694.269531 105.069801 23338.400391 112.112099 19814.820312 114.091301 10693.179688 116.106903 780817.0625 119.085602 21821.410156 128.106995 4461.120117 130.122696 940502.5 131.085403 4812.310059 132.093597 8828.889648 133.101105 12570.219727 147.116898 1142627.125 148.120499 2291.52002 161.132507 28327.119141 189.163895 129544.890625 248.201202 22992.560547 286.252014 3130.310059 302.957611 2283.399902 304.205414 2901.01001 304.263794 3219997.75 305.267487 24033.080078 305.581696 2179.679932 END IONS BEGIN IONS TITLE=CCMSLIB00013937337 PEPMASS=304.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenpropimorph_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ INCHIAUX=RYAUSSKQMZRMAI-ALOPSCKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937337 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937337 SCANS=3556 41.038502 126100.828125 57.069801 455282.375 70.065002 66760.382812 77.038498 75978.601562 79.054199 94442.742188 91.054199 742353.0625 98.096397 617311.75 103.054199 82161.46875 104.062103 124146.171875 105.069901 612787.5 107.085503 84104.023438 115.054298 446008.28125 116.062103 62175.269531 116.107101 339260.96875 117.069901 1663790.625 119.085602 654173.75 130.122803 461182.125 131.085693 119954.09375 132.093506 774708.0625 147.117004 1657741.375 304.264496 90657.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937338 PEPMASS=304.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorph_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ INCHIAUX=RYAUSSKQMZRMAI-ALOPSCKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937338 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937338 SCANS=3557 41.038399 76511.101562 56.049198 34709.039062 57.069599 863928.75 59.048901 37839.808594 70.064796 70770.601562 72.080498 93067.226562 86.0961 33487.058594 88.075401 53767.308594 91.053902 136986.3125 98.096199 1433096.625 102.091103 93668.671875 105.069603 376601.1875 107.085197 44862.21875 112.111801 57266.648438 116.106697 1138053.5 119.085297 405572.8125 130.122406 1527231.5 132.093201 213319.09375 147.116699 4234504.5 161.132401 110424.273438 189.163803 92134.609375 304.263885 424875.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013937339 PEPMASS=304.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorph_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ INCHIAUX=RYAUSSKQMZRMAI-ALOPSCKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937339 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937339 SCANS=3558 41.038502 141540.453125 42.033699 38086.261719 43.0541 22876.099609 55.0541 77115.648438 56.0494 75946.039062 57.069801 752957.0 58.064999 49309.199219 59.049 70554.703125 70.065002 126296.328125 72.080704 82536.5625 79.054199 45914.761719 81.069801 53399.160156 86.096298 34006.601562 88.0756 45007.328125 91.0541 283898.03125 93.069801 32824.210938 98.096397 1134538.375 100.112099 26845.019531 102.091301 86107.117188 104.062103 24192.160156 105.069901 1104100.5 107.085503 174319.734375 112.112 24315.279297 116.107002 279528.625 117.069901 342046.5625 119.085503 1326829.625 130.122803 357353.65625 131.085693 50275.839844 132.093399 1213766.25 145.101303 60235.578125 146.109299 24136.070312 147.117004 2917695.0 161.132599 70413.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013937340 PEPMASS=304.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorph_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ INCHIAUX=RYAUSSKQMZRMAI-ALOPSCKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937340 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937340 SCANS=3559 41.038502 175515.9375 55.0541 97836.679688 56.049301 79385.460938 57.069698 456435.875 59.049 64439.730469 70.065002 107107.34375 79.0541 97621.289062 91.0541 477177.59375 98.096298 442130.625 104.061996 124686.5 105.069801 1140293.875 107.085503 193889.953125 117.069901 1617515.125 119.085503 1380074.75 131.085602 138445.875 132.093399 1926034.25 145.101303 62278.699219 147.116898 837981.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937341 PEPMASS=304.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorph_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ INCHIAUX=RYAUSSKQMZRMAI-ALOPSCKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937341 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937341 SCANS=3560 41.038399 160098.78125 55.054001 69769.460938 56.049301 56631.171875 57.069698 231914.46875 70.064903 62176.859375 79.054001 152799.546875 91.054001 719477.0 95.049004 59988.339844 98.096298 120867.546875 103.0541 109824.1875 104.061897 254806.78125 105.069702 755331.625 107.085403 103506.101562 115.0541 214713.765625 117.069702 3370640.25 119.085403 805857.0 131.085495 249803.34375 132.093307 1274332.625 147.116898 143758.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013937342 PEPMASS=388.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethomorph_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3 INCHIAUX=QNBTYORWCCMPQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937342 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937342 SCANS=3561 52.917599 11349.990234 52.9189 8861.580078 52.919998 6601.339844 114.054703 24876.769531 165.054794 5258.069824 174.952698 9340.259766 175.9561 9309.400391 176.949799 9344.740234 301.062714 290404.65625 388.131195 292119.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937343 PEPMASS=388.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethomorph_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3 INCHIAUX=QNBTYORWCCMPQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937343 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937343 SCANS=3562 70.028603 43878.429688 114.054802 153247.234375 138.994507 78883.773438 165.054596 325463.4375 174.952606 20394.160156 175.955902 18404.560547 176.9496 20955.759766 177.952896 9265.200195 273.06781 18831.029297 301.062714 699862.75 388.130798 16700.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013937344 PEPMASS=388.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dimethomorph_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3 INCHIAUX=QNBTYORWCCMPQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937344 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937344 SCANS=3563 42.033699 29911.349609 70.028603 96767.59375 77.038399 41893.25 95.049004 36819.660156 114.055 40788.089844 122.036301 43183.078125 125.015297 92996.203125 129.0103 31997.410156 138.994598 197780.390625 152.062195 147738.40625 155.070496 29309.880859 164.062393 39518.570312 165.054901 563472.4375 165.070007 86005.171875 199.031403 66646.382812 242.050095 38823.828125 273.068695 33182.070312 301.06369 91925.257812 END IONS BEGIN IONS TITLE=CCMSLIB00013937345 PEPMASS=388.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethomorph_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3 INCHIAUX=QNBTYORWCCMPQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937345 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937345 SCANS=3564 42.033699 13478.169922 52.9179 12190.349609 52.919601 6282.560059 70.028603 122905.609375 114.054901 106200.046875 125.015198 49308.238281 137.059692 10158.849609 138.994507 363845.3125 155.070496 7748.200195 165.054703 1302079.625 174.952606 19746.410156 175.9561 19510.179688 176.949707 20167.529297 177.953201 9286.019531 223.075607 8555.44043 238.098999 21706.910156 242.049606 33529.671875 243.021301 5319.52002 258.044708 44899.441406 266.093811 5751.589844 270.044586 7516.029785 273.068115 113187.90625 286.039795 5682.040039 301.062988 201098.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013937346 PEPMASS=388.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethomorph_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3 INCHIAUX=QNBTYORWCCMPQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937346 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937346 SCANS=3565 42.0336 26566.169922 52.917702 5917.069824 52.9188 11895.370117 70.028503 155037.578125 77.038399 13097.849609 79.054001 24557.949219 94.041199 9389.459961 95.049004 14270.490234 109.064598 19986.140625 110.999496 15100.339844 114.054802 35851.539062 122.036102 49978.441406 125.015099 151005.375 129.010101 15702.110352 137.015396 6692.080078 137.059692 58079.160156 138.994507 362731.40625 139.0056 14175.240234 155.070297 56110.011719 162.994293 5559.330078 165.054703 979162.4375 167.085693 21376.099609 174.952499 14658.629883 175.9561 14514.490234 176.9496 14001.019531 177.953003 6317.669922 178.077606 10011.389648 195.080597 37390.140625 199.031097 6933.910156 215.026093 37165.609375 223.075699 41062.851562 227.026199 20688.490234 228.033707 6026.149902 229.041794 14427.900391 235.075607 10764.370117 238.099304 44442.429688 242.049698 99513.382812 243.021301 41821.898438 257.036499 14914.480469 258.044891 68665.46875 270.044312 7206.759766 273.068298 39821.511719 301.06311 10578.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013937347 PEPMASS=388.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethomorph_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3 INCHIAUX=QNBTYORWCCMPQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937347 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937347 SCANS=3566 42.033699 35797.699219 66.046204 26236.140625 70.028503 120627.0 77.038399 47323.878906 79.054001 60779.339844 94.0411 34764.25 95.049004 58551.75 109.064697 40893.261719 110.999496 39456.019531 121.028397 26536.949219 122.036201 112036.539062 125.015198 165470.640625 129.010193 48395.980469 137.059799 66135.398438 138.994507 209791.65625 139.005905 35169.828125 152.062195 63580.109375 155.070404 64411.820312 165.054794 336540.71875 165.069702 55912.859375 166.077896 23491.949219 167.085602 64324.941406 177.070206 28396.669922 178.077896 30688.189453 187.031204 23774.980469 194.072998 14978.790039 195.080795 51764.839844 199.031296 43002.738281 215.026398 67482.242188 223.075897 40304.179688 227.026505 76095.976562 238.099594 16481.769531 242.050095 77833.601562 243.0215 49862.648438 258.045197 21296.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013937348 PEPMASS=388.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethomorph_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3 INCHIAUX=QNBTYORWCCMPQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937348 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937348 SCANS=3567 42.033699 47712.03125 65.0383 10928.049805 66.046204 54586.191406 70.028503 82245.570312 77.0383 70957.21875 79.054001 60597.671875 89.038399 22249.679688 92.025497 12643.459961 94.0411 46207.058594 95.048897 92159.273438 105.044601 15632.209961 109.064697 30087.0 110.999496 57901.199219 121.028297 47677.121094 122.036102 105524.59375 125.015099 125102.5 129.010101 71385.921875 137.059692 24097.0 138.9944 84119.929688 139.005905 47892.488281 152.061996 216956.625 155.070404 25980.150391 164.062195 19338.400391 165.054504 65902.976562 165.069901 127550.421875 166.077698 47237.75 167.085495 52406.46875 176.062195 34497.21875 177.070007 41498.96875 178.077805 53571.960938 180.057007 25319.880859 187.031006 33556.71875 194.0728 23408.240234 195.080597 37269.5 199.031097 128723.78125 212.038895 24157.400391 215.026001 50504.679688 227.026093 77481.21875 242.0495 20178.539062 243.021103 22317.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013937349 PEPMASS=226.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprodinil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 INCHI=InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) INCHIAUX=HAORKNGNJCEJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937349 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937349 SCANS=3568 52.917198 5298.660156 52.9184 10259.150391 52.919498 11997.200195 90.976303 25215.009766 108.080902 10972.700195 133.075607 4508.910156 210.104202 11577.30957 224.1185 7338.97998 225.127304 7952.709961 225.297501 29473.310547 226.133896 20148604.0 226.975601 27987.099609 227.136993 140159.875 END IONS BEGIN IONS TITLE=CCMSLIB00013937350 PEPMASS=226.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprodinil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 INCHI=InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) INCHIAUX=HAORKNGNJCEJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937350 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937350 SCANS=3569 67.054001 19072.560547 82.064903 19346.419922 91.054001 49250.230469 92.049301 45558.730469 93.057098 110769.890625 106.064903 86816.109375 108.067703 25093.490234 108.080597 416433.75 109.075798 36515.691406 118.052498 35611.238281 118.064903 59316.730469 119.060204 127212.046875 123.091499 56170.351562 132.067993 24682.460938 133.075897 261163.59375 143.060394 23524.679688 144.080704 174352.09375 145.075897 24137.179688 159.091705 64405.011719 168.080795 19933.279297 184.087006 60575.53125 185.1073 128198.859375 198.102493 23714.359375 209.1073 88316.640625 210.102798 100965.21875 211.110397 40428.0 225.296906 18991.730469 226.134003 11449910.0 226.975906 18867.619141 227.136993 81259.523438 END IONS BEGIN IONS TITLE=CCMSLIB00013937351 PEPMASS=226.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyprodinil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 INCHI=InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) INCHIAUX=HAORKNGNJCEJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937351 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937351 SCANS=3570 42.0336 262724.90625 51.022701 453034.09375 65.0383 684649.3125 66.046097 257429.828125 77.0383 525773.8125 79.054001 312300.65625 80.049202 198466.546875 89.0383 130930.921875 91.054001 620503.375 92.049202 435511.5 93.056999 1631377.0 95.048897 637047.375 106.064903 373399.8125 108.080597 520672.03125 118.052399 397947.34375 119.060204 294855.78125 131.060196 192908.484375 132.0681 144902.0 133.075897 207820.0625 226.134003 445393.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937352 PEPMASS=226.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprodinil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 INCHI=InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) INCHIAUX=HAORKNGNJCEJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937352 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937352 SCANS=3571 79.0541 196777.828125 91.0541 516436.375 92.0494 373942.34375 93.057198 1204641.125 106.065002 685599.25 108.080704 1585263.125 118.052498 393110.71875 118.065002 272025.59375 119.060303 647702.5625 132.068207 241045.921875 133.076004 813723.0 143.060394 207682.328125 144.080795 468166.3125 184.086899 199268.734375 185.107407 193370.578125 209.107407 217646.171875 210.102707 320318.625 226.134003 3816884.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937353 PEPMASS=226.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprodinil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 INCHI=InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) INCHIAUX=HAORKNGNJCEJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937353 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937353 SCANS=3572 42.033699 218812.953125 65.0383 482324.875 67.054001 173903.1875 68.049202 146511.6875 77.0383 368450.75 79.054001 544347.0625 80.049202 245135.1875 81.069603 267048.59375 82.064903 143225.40625 89.038399 94445.296875 91.054001 990539.1875 92.049202 547177.0 93.057098 2584793.75 94.064903 168896.796875 95.048897 473047.625 104.049301 154686.09375 105.044502 112300.15625 106.065002 753009.5 108.067902 209605.140625 108.080597 964066.5625 116.049301 258277.484375 117.057098 206344.234375 118.052399 752906.5 118.064796 206044.1875 119.060204 643921.75 131.060196 254405.203125 132.0681 340538.09375 133.075897 336478.71875 143.060303 223561.734375 144.080704 184650.65625 145.075897 109288.382812 167.072998 135434.546875 193.076004 116865.023438 194.083801 149360.1875 210.1026 236417.046875 226.133896 347239.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013937354 PEPMASS=226.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprodinil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 INCHI=InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) INCHIAUX=HAORKNGNJCEJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937354 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937354 SCANS=3573 42.033699 274085.4375 51.0228 110871.148438 65.038399 816799.375 66.046204 195881.03125 67.041496 115715.453125 67.054001 106790.539062 68.049301 162408.046875 77.038399 732093.3125 79.054001 598682.4375 80.049301 263940.78125 81.069702 189358.859375 89.038399 192199.359375 91.041496 105165.09375 91.0541 1025334.3125 92.049301 534228.75 93.057098 2833618.75 94.065002 160835.21875 95.049004 931165.75 104.0494 143387.078125 105.044601 182600.015625 106.065002 395245.25 108.0681 153300.703125 108.080704 314443.21875 116.0494 161081.78125 117.057198 159786.859375 118.052498 686365.3125 119.060303 327050.53125 131.060303 286055.78125 132.068207 193969.84375 167.073105 123013.3125 193.076202 143556.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013937355 PEPMASS=226.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprodinil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 INCHI=InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) INCHIAUX=HAORKNGNJCEJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937355 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937355 SCANS=3574 42.033699 303288.3125 51.0228 295634.0 53.038399 122429.796875 65.038399 972727.9375 66.046204 402185.96875 67.0289 118166.8125 67.041397 182457.09375 68.049301 131777.9375 77.038399 926160.75 79.054001 408284.875 80.049301 235261.953125 89.038399 219904.71875 91.041496 211024.640625 91.054001 772083.5625 92.049301 490450.96875 93.057098 2236725.75 94.065002 116888.640625 95.049004 1113489.375 104.049301 119436.1875 105.044601 208378.09375 106.065002 202889.8125 108.080704 100753.34375 117.057198 100270.757812 118.052399 434837.0 119.060204 112390.359375 131.060303 287499.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937356 PEPMASS=314.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kresoxim-methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ INCHIAUX=ZOTBXTZVPHCKPN-HTXNQAPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937356 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937356 SCANS=3575 116.049103 85361.65625 121.0644 30841.230469 146.059799 46552.300781 208.087708 46216.53125 210.127502 43867.730469 222.091293 875616.375 223.098999 190413.609375 235.075302 220118.375 238.122498 152913.25 250.086395 59545.300781 254.117401 96138.421875 267.101501 114896.359375 282.11261 82217.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013937357 PEPMASS=314.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kresoxim-methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ INCHIAUX=ZOTBXTZVPHCKPN-HTXNQAPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937357 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937357 SCANS=3576 116.049103 148243.15625 121.064598 43815.539062 131.0728 39524.511719 135.0439 40278.839844 146.059799 113125.0 179.085403 61635.300781 194.096207 154369.421875 195.104095 37719.128906 208.088196 75534.273438 222.0914 674809.9375 223.099106 225088.265625 235.075302 179532.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013937358 PEPMASS=314.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Kresoxim-methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ INCHIAUX=ZOTBXTZVPHCKPN-HTXNQAPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937358 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937358 SCANS=3577 51.0228 25473.269531 63.0228 17200.0 65.0383 31752.720703 77.0383 53567.820312 89.0382 117352.789062 90.045998 33500.519531 91.053902 116495.75 95.048698 38639.351562 115.054298 21240.830078 116.049202 144829.609375 117.056999 38808.960938 118.064102 14510.200195 121.065399 13803.339844 128.061798 16837.570312 130.064499 28006.339844 131.072693 25267.289062 132.0439 18777.029297 134.059204 15557.019531 139.054398 26799.529297 140.048706 20295.130859 145.064499 14052.55957 146.060104 33556.769531 147.667496 18803.839844 147.677597 26173.449219 147.699203 23724.820312 147.709503 20924.779297 151.054001 40983.179688 152.061798 138454.46875 153.069901 14796.830078 154.064697 13291.879883 164.061707 23079.619141 165.069702 126483.039062 166.063904 20354.509766 167.072495 25796.400391 167.0867 18789.060547 169.064499 46611.820312 176.061905 46609.449219 177.056396 30057.089844 177.070297 29863.710938 178.065506 15145.389648 178.077606 127532.320312 179.085602 39749.441406 180.080505 91780.046875 181.064896 12780.290039 190.064697 21645.669922 192.0802 18431.150391 193.088501 46757.878906 194.074905 18098.880859 194.096207 107190.09375 195.079895 21427.630859 203.072998 18045.140625 204.081299 27685.320312 206.060196 52869.558594 207.067307 39704.78125 207.083694 17492.919922 208.089294 20858.279297 222.091202 97532.070312 223.099503 41139.839844 235.0755 21264.900391 END IONS BEGIN IONS TITLE=CCMSLIB00013937359 PEPMASS=314.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kresoxim-methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ INCHIAUX=ZOTBXTZVPHCKPN-HTXNQAPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937359 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937359 SCANS=3578 91.053902 83339.226562 116.049301 182537.0 116.058296 18987.960938 117.0569 35177.320312 118.065002 26267.5 119.049103 23360.410156 121.064499 40450.050781 130.064606 24838.640625 131.0728 56010.46875 132.044006 25601.419922 135.0439 39969.148438 146.059998 114666.632812 165.069901 41268.480469 167.072205 17418.230469 167.0858 35128.988281 177.069901 37409.789062 178.077896 102572.523438 179.085602 81408.15625 180.080704 109471.796875 193.088806 40279.75 194.075302 17744.240234 194.096298 237277.265625 195.080093 39813.300781 195.102005 19550.660156 203.0728 25674.640625 204.080994 79604.148438 207.067398 108367.148438 207.083298 48783.761719 208.087906 66068.132812 222.091507 293419.09375 223.099106 162166.359375 224.1064 18344.240234 235.0755 59039.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013937360 PEPMASS=314.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kresoxim-methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ INCHIAUX=ZOTBXTZVPHCKPN-HTXNQAPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937360 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937360 SCANS=3579 89.0383 51905.0 91.053902 142804.8125 95.048798 22723.589844 116.049301 205964.21875 117.057198 58520.320312 118.065002 20899.480469 121.0644 34200.078125 130.064804 41676.570312 131.072906 29241.619141 132.044098 31543.759766 146.059799 35288.089844 152.061996 66837.039062 153.069702 18153.339844 165.069702 89967.15625 166.077393 26552.900391 167.071701 22585.890625 167.085602 58590.890625 176.061798 33093.730469 177.069702 70431.757812 178.077698 195391.96875 179.071899 28707.529297 179.085403 90422.539062 180.080505 179708.25 192.080902 18935.75 193.088806 79469.617188 194.075104 23107.25 194.096207 237501.609375 195.080093 42640.949219 203.0728 48689.851562 204.080399 62132.339844 206.060104 79594.132812 207.067902 98853.078125 208.0905 21512.960938 222.0914 77491.15625 223.098694 33566.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013937361 PEPMASS=314.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kresoxim-methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ INCHIAUX=ZOTBXTZVPHCKPN-HTXNQAPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937361 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937361 SCANS=3580 65.038399 24653.359375 77.0383 29383.130859 89.0383 112426.5625 90.045998 34703.238281 91.053902 159162.34375 95.048698 41504.351562 103.053902 21247.679688 107.049004 20804.730469 116.049202 167919.0 117.056999 54498.019531 118.064903 27668.359375 121.064697 20529.310547 130.064804 33163.179688 131.073196 20621.240234 132.0439 32100.289062 152.061798 142795.046875 153.069702 34655.328125 165.069702 165910.8125 166.064606 20863.119141 166.077896 26521.869141 167.072601 32523.679688 167.0858 23742.720703 169.064499 27409.480469 176.0616 55960.519531 177.069595 42417.660156 178.065094 34173.53125 178.077698 232956.140625 179.070602 23385.0 179.0858 62331.449219 180.080597 154125.53125 181.064499 17918.970703 190.064697 23088.609375 192.080307 42198.28125 193.088303 84424.367188 194.096207 105961.203125 195.080307 25361.939453 203.073105 50888.078125 204.079605 26434.179688 206.059799 117766.382812 207.066193 29454.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013937362 PEPMASS=314.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kresoxim-methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1 INCHI=InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ INCHIAUX=ZOTBXTZVPHCKPN-HTXNQAPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937362 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937362 SCANS=3581 52.9193 22298.039062 65.0383 40926.609375 77.0383 54782.121094 89.0383 159024.5625 90.046097 63569.539062 91.054001 149811.5 95.048798 68423.65625 105.044197 22100.970703 107.048897 20995.519531 115.054001 27117.410156 116.049202 139329.328125 117.0569 45191.609375 118.064903 21217.109375 130.065002 50205.640625 132.044296 33547.710938 139.053696 21106.099609 140.049194 30277.650391 151.054398 41930.53125 152.061905 206897.9375 153.069794 46675.761719 165.069794 205432.1875 167.072495 32782.140625 169.064606 65455.210938 176.061905 78475.976562 177.070007 43228.621094 178.064407 46612.089844 178.077698 239740.78125 179.072006 18263.259766 179.085693 30631.410156 180.080704 92311.921875 181.065002 26096.169922 190.065002 31111.539062 192.0811 45300.320312 193.088501 51149.71875 194.096298 42450.140625 203.073105 32966.449219 206.059906 100421.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013937363 PEPMASS=886.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Emamectin B1a_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 INCHIAUX=CXEGAUYXQAKHKJ-COFQVFHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937363 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937363 SCANS=3582 52.9174 26722.339844 52.918598 7414.240234 52.919102 11624.790039 52.920101 11498.94043 82.064903 40534.199219 126.091202 48619.410156 154.662506 8094.100098 158.117599 864446.5 159.120804 8951.530273 302.196594 20958.560547 END IONS BEGIN IONS TITLE=CCMSLIB00013937364 PEPMASS=886.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Emamectin B1a_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 INCHIAUX=CXEGAUYXQAKHKJ-COFQVFHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937364 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937364 SCANS=3583 52.917198 5583.080078 52.9179 9159.549805 52.9189 3210.919922 52.920101 5974.790039 58.064899 63642.828125 82.064903 380711.5625 95.049004 7538.339844 98.059898 3687.050049 108.080704 5156.310059 114.091202 4776.0 126.091202 210627.5625 154.661896 3557.340088 154.678406 6486.209961 158.117599 1962337.375 159.120895 32993.78125 221.1539 7845.25 302.197113 4076.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013937365 PEPMASS=886.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Emamectin B1a_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 INCHIAUX=CXEGAUYXQAKHKJ-COFQVFHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937365 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937365 SCANS=3584 58.064899 72985.898438 67.041397 12763.459961 82.064796 520348.5 95.049103 8779.740234 98.059898 9236.320312 108.080597 13843.55957 123.116699 9048.889648 126.091202 136662.6875 147.665604 14852.070312 147.674896 18357.570312 147.680893 5207.600098 147.696106 19964.429688 147.704895 16699.970703 158.117599 1306018.75 159.120697 22458.910156 302.196503 6745.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937366 PEPMASS=886.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Emamectin B1a_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 INCHIAUX=CXEGAUYXQAKHKJ-COFQVFHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937366 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937366 SCANS=3585 52.919701 20880.650391 58.064899 103332.476562 67.041397 21179.699219 82.064796 732115.75 108.080597 22513.390625 123.116898 15116.719727 126.091301 125259.648438 158.117599 882157.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937367 PEPMASS=886.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Emamectin B1a_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 INCHIAUX=CXEGAUYXQAKHKJ-COFQVFHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937367 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937367 SCANS=3586 52.917198 12203.290039 52.9198 15323.549805 58.064899 117252.140625 67.041496 35081.519531 82.064903 960313.4375 95.049103 16756.910156 98.059898 13673.490234 108.080704 30182.779297 123.116898 12578.070312 126.0914 59070.578125 158.117706 346120.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013937368 PEPMASS=886.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Emamectin B1a_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 INCHIAUX=CXEGAUYXQAKHKJ-COFQVFHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937368 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937368 SCANS=3587 45.033298 17189.730469 52.9179 15929.080078 58.064899 126104.078125 67.041397 54949.078125 67.054001 15251.240234 81.069603 15865.839844 82.064796 1012669.25 95.048798 18463.990234 98.059799 14493.490234 108.080498 35183.859375 126.091003 22623.869141 158.117401 109803.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013937369 PEPMASS=886.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Emamectin B1a_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 INCHIAUX=CXEGAUYXQAKHKJ-COFQVFHOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937369 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937369 SCANS=3588 45.033401 25656.220703 52.9175 19000.460938 55.0541 21951.759766 58.064999 118940.492188 67.041603 82502.1875 67.054199 23533.080078 80.0494 18430.179688 81.069901 21665.820312 82.065102 969893.625 91.0541 20150.140625 95.049202 19580.880859 108.080803 33932.71875 158.117798 21991.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013937370 PEPMASS=213.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorotoluron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) INCHIAUX=JXCGFZXSOMJFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937370 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937370 SCANS=3589 46.064899 2205491.5 72.044098 5235041.5 213.079102 7056711.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937371 PEPMASS=213.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorotoluron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) INCHIAUX=JXCGFZXSOMJFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937371 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937371 SCANS=3590 42.033699 6374.459961 44.049301 19475.650391 46.064899 2742196.0 46.067402 100054.59375 46.068501 71351.679688 52.917702 4149.470215 52.9189 7698.259766 56.012901 14997.719727 71.893204 7008.609863 72.044098 7525465.0 72.195702 7734.779785 73.047501 17887.689453 125.015198 5172.970215 133.051895 3686.02002 140.026093 317709.8125 168.020996 198243.4375 213.078995 267947.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937372 PEPMASS=213.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chlorotoluron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) INCHIAUX=JXCGFZXSOMJFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937372 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937372 SCANS=3591 42.033699 59881.058594 44.0494 93827.226562 46.064999 953061.5 51.0228 89201.09375 56.013 215415.265625 63.0228 51417.859375 72.044296 4272718.0 72.983803 38139.570312 77.038498 112504.5 89.038498 109047.398438 95.049103 121591.171875 98.999496 51792.648438 104.0494 99384.25 113.015297 55532.25 125.015297 70280.453125 140.026306 186145.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013937373 PEPMASS=213.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorotoluron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) INCHIAUX=JXCGFZXSOMJFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937373 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937373 SCANS=3592 42.033699 17658.140625 44.049301 53373.628906 46.064899 1986155.25 46.067402 60374.210938 46.068501 39527.398438 52.918598 13512.080078 56.012901 49644.808594 72.044098 8051899.0 73.0476 17753.019531 77.038399 18339.839844 104.049301 69694.539062 113.015099 47074.570312 125.015099 69605.75 133.052094 26252.570312 140.026093 610314.0625 168.020996 58391.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013937374 PEPMASS=213.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorotoluron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) INCHIAUX=JXCGFZXSOMJFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937374 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937374 SCANS=3593 42.033699 36816.949219 44.049301 103685.960938 46.064999 1467788.375 46.067402 40750.878906 46.068501 28856.919922 52.918098 14498.519531 56.012901 131421.734375 72.044197 7232037.5 73.0476 18186.080078 77.038399 92070.09375 89.038399 57593.570312 95.049004 81169.953125 98.999496 24925.220703 104.0494 179680.953125 105.057198 23071.339844 113.015198 133254.46875 125.015198 156185.984375 133.052307 21703.470703 140.026199 352889.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013937375 PEPMASS=213.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorotoluron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) INCHIAUX=JXCGFZXSOMJFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937375 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937375 SCANS=3594 42.033699 62918.300781 44.049301 152218.078125 46.064999 1094112.5 46.067402 26328.5 46.068501 20687.689453 51.0228 18885.029297 56.012901 239096.609375 72.044197 5464010.5 77.038399 187638.75 89.038399 132155.21875 90.046303 38053.878906 95.049004 196160.546875 96.044296 22332.580078 98.999397 74061.976562 104.049301 177206.59375 105.044502 29299.179688 105.057198 28567.300781 113.015198 104654.023438 125.015198 121097.9375 140.026199 105428.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937376 PEPMASS=213.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorotoluron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) INCHIAUX=JXCGFZXSOMJFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937376 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937376 SCANS=3595 42.033699 85611.429688 44.049301 145324.0625 46.064999 778332.1875 56.012901 336105.6875 72.044197 3562310.25 77.038399 225328.6875 89.038399 179538.890625 95.049004 235677.515625 98.999496 113372.71875 104.049301 106695.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013937377 PEPMASS=216.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atrazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937377 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937377 SCANS=3596 43.052898 2908.110107 52.917198 3220.629883 52.917702 2345.870117 52.918499 10370.110352 52.919498 7768.589844 68.024498 10441.200195 71.060898 3603.47998 79.005798 30814.039062 96.055702 93678.296875 104.001099 70683.273438 132.032394 54185.070312 138.077499 12801.070312 138.102707 63451.28125 146.022903 28553.060547 146.048096 35106.839844 174.054199 2536221.5 175.057495 2691.209961 180.1241 4527.939941 188.070297 8760.129883 201.077499 3500.370117 215.319595 11281.990234 216.101196 11571063.0 216.887497 12225.870117 217.103607 75472.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013937378 PEPMASS=216.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atrazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937378 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937378 SCANS=3597 68.0243 242610.34375 71.060402 105880.25 79.005699 686808.0 96.055603 1217932.5 104.000999 919418.125 132.032394 873633.4375 138.077499 225895.921875 138.102707 142868.53125 146.022903 587529.875 146.048004 112933.179688 174.054199 6588433.5 216.101196 2051291.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937379 PEPMASS=216.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Atrazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937379 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937379 SCANS=3598 41.038399 78692.453125 43.0289 1099126.5 43.031101 39447.070312 61.979 801545.875 68.024101 2026342.875 71.060097 267228.4375 79.005501 713176.5625 96.055496 667259.5625 104.0009 1317332.375 110.045998 90808.171875 132.032303 339450.3125 138.077393 82527.976562 146.022903 240541.8125 174.054306 242958.984375 END IONS BEGIN IONS TITLE=CCMSLIB00013937380 PEPMASS=216.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atrazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937380 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937380 SCANS=3599 41.038399 85296.039062 43.0289 303014.21875 43.054001 72469.382812 61.979 72817.820312 68.024101 1212460.75 71.060097 483733.21875 79.005501 1509765.75 90.0103 66804.84375 96.055496 2262536.5 104.000801 2340278.75 110.045998 213755.59375 132.032303 1432273.375 138.077393 374534.0625 146.022797 955246.0625 174.054199 2159136.5 216.101395 82255.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013937381 PEPMASS=216.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atrazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937381 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937381 SCANS=3600 41.038399 101275.992188 43.0289 821152.875 43.031101 27014.839844 43.054001 61159.5 61.979 269240.125 68.024101 2454060.25 71.060097 594163.25 79.005501 1330289.0 90.0103 51755.808594 96.055397 1255356.375 104.000801 2831649.0 110.045998 210671.3125 132.032196 528611.3125 138.077393 138901.75 146.022797 397785.78125 174.054199 228889.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013937382 PEPMASS=216.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atrazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937382 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937382 SCANS=3601 41.038399 102586.03125 43.0289 1302089.75 43.031101 43775.921875 43.0541 46927.390625 61.979 665083.25 68.024101 2850463.25 71.060204 346906.9375 79.005501 882314.25 96.055496 353956.96875 104.000801 1832554.875 110.045998 83919.3125 132.032196 90641.070312 146.022705 83791.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013937383 PEPMASS=216.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Atrazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937383 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937383 SCANS=3602 41.038399 96760.367188 43.0289 1525557.75 43.031101 44197.78125 61.979 1080621.75 68.024101 2699288.25 71.060204 140460.921875 79.0056 517262.46875 96.055496 65609.226562 104.0009 798556.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937384 PEPMASS=408.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flazasulfuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F)=N1 INCHI=InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) INCHIAUX=HWATZEJQIXKWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937384 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937384 SCANS=3603 52.917198 8517.599609 52.918098 6143.810059 52.918598 3391.830078 52.919701 11909.040039 156.076706 34739.019531 181.071899 7601.720215 182.056107 1071099.25 183.058807 2925.219971 227.010101 37077.078125 301.091705 33694.308594 408.059509 13717.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013937385 PEPMASS=408.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flazasulfuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F)=N1 INCHI=InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) INCHIAUX=HWATZEJQIXKWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937385 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937385 SCANS=3604 52.917801 11944.049805 52.9203 6415.569824 83.023697 15552.0 143.041595 8234.769531 144.025604 15432.69043 156.076797 63745.398438 157.060593 8903.620117 181.072205 8216.299805 182.056107 1167347.375 227.010101 51353.089844 301.090698 8749.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013937386 PEPMASS=408.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flazasulfuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F)=N1 INCHI=InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) INCHIAUX=HWATZEJQIXKWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937386 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937386 SCANS=3605 71.060097 14567.469727 82.028603 12732.379883 83.023697 287815.4375 93.008102 34680.5 100.039101 22267.140625 123.035202 15353.120117 126.014801 15110.55957 139.050095 67312.21875 143.041702 13306.089844 144.025497 20464.220703 146.021194 69801.5 147.666306 15589.589844 147.676102 20102.279297 147.697006 22149.300781 147.706802 21067.939453 156.076797 27873.320312 157.060699 105459.507812 182.056107 371547.625 227.010101 8989.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013937387 PEPMASS=408.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flazasulfuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F)=N1 INCHI=InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) INCHIAUX=HWATZEJQIXKWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937387 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937387 SCANS=3606 52.917 5588.990234 52.9189 14359.570312 52.919399 5284.069824 83.023697 143276.984375 100.039101 17908.880859 123.035301 6271.27002 139.050095 48095.949219 143.041504 29075.25 144.025497 41091.148438 146.021103 40737.039062 156.076706 63249.660156 157.060806 114395.132812 181.071899 6420.299805 182.056107 862827.75 227.010101 19489.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013937388 PEPMASS=408.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flazasulfuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F)=N1 INCHI=InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) INCHIAUX=HWATZEJQIXKWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937388 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937388 SCANS=3607 52.918201 19338.720703 71.060402 10883.30957 82.028801 10034.94043 83.023903 371843.625 100.039299 45681.28125 123.0354 23051.160156 139.050293 140480.28125 143.041595 24380.990234 144.025696 26635.990234 146.021393 117819.289062 156.076904 31399.310547 157.061005 238955.578125 182.056305 360300.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937389 PEPMASS=408.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flazasulfuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F)=N1 INCHI=InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) INCHIAUX=HWATZEJQIXKWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937389 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937389 SCANS=3608 68.996902 15464.709961 71.060097 28712.429688 82.028503 20072.410156 83.023697 481016.53125 93.008301 25498.949219 100.039101 41650.601562 123.035103 33970.140625 139.050095 182922.234375 146.021194 142009.359375 157.060806 165762.1875 182.056 84917.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013937390 PEPMASS=408.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flazasulfuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F)=N1 INCHI=InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) INCHIAUX=HWATZEJQIXKWQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937390 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937390 SCANS=3609 52.918098 9584.0 52.919399 13949.219727 56.013 13090.070312 57.044701 13941.269531 68.0131 13196.230469 68.997002 18570.919922 71.060303 34389.960938 81.044701 12430.179688 82.028801 27483.609375 83.023903 435193.375 93.008301 64397.71875 100.039299 25991.199219 104.0131 21609.75 123.0354 25041.029297 126.015099 20772.519531 139.0504 120242.40625 146.0215 114107.640625 157.061005 61800.671875 182.056305 13050.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013937391 PEPMASS=304.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethofumesate_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C INCHI=InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 INCHIAUX=IRCMYGHHKLLGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937391 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937391 SCANS=3610 52.917702 10745.69043 52.919102 5292.450195 52.919899 4402.859863 121.064697 468430.5 149.095993 38148.210938 161.059692 87773.539062 162.067795 13477.360352 163.075302 71837.046875 179.069504 3444.949951 241.053207 618119.375 259.063904 394310.125 277.074402 18424.199219 287.095398 348252.71875 304.123505 2996.870117 304.263611 26884.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013937392 PEPMASS=304.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethofumesate_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C INCHI=InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 INCHIAUX=IRCMYGHHKLLGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937392 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937392 SCANS=3611 121.064697 1684514.25 133.064804 41292.191406 137.059692 34318.511719 145.064697 30421.0 149.0961 58466.488281 161.059799 837630.5 162.067596 167192.09375 163.075394 121315.59375 179.070404 69278.078125 241.053101 215980.296875 259.063812 105743.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013937393 PEPMASS=304.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ethofumesate_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C INCHI=InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 INCHIAUX=IRCMYGHHKLLGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937393 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937393 SCANS=3612 43.017601 55969.609375 51.022701 29053.619141 65.0383 47138.238281 77.0383 144353.53125 79.054001 113240.78125 91.054001 257259.71875 93.069603 49071.011719 95.048897 136010.09375 103.054001 143723.734375 105.044502 21100.310547 105.069702 216418.296875 106.077797 15419.349609 107.048897 52233.539062 115.0541 150330.203125 117.069801 30404.509766 119.049103 21011.119141 121.064697 436531.25 133.064697 168840.28125 134.072601 66648.242188 135.080399 23843.009766 137.059692 58248.480469 145.064697 38706.890625 147.665405 18409.529297 147.675293 26548.630859 147.697296 25376.080078 147.707397 20493.240234 161.059799 269705.03125 162.067596 93131.296875 163.075394 48059.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013937394 PEPMASS=304.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethofumesate_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C INCHI=InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 INCHIAUX=IRCMYGHHKLLGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937394 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937394 SCANS=3613 43.0177 34267.851562 91.054001 34010.890625 93.069702 41213.640625 103.0541 25432.640625 105.069702 106343.578125 115.0541 35207.710938 121.064697 1199788.875 133.064804 280600.53125 134.072601 66040.632812 135.080399 36475.851562 137.059692 138989.3125 145.064804 80606.898438 147.117203 20908.630859 149.0961 31607.660156 161.059906 875672.6875 162.067703 269286.1875 163.0755 141005.375 173.071198 27854.740234 179.070602 50796.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013937395 PEPMASS=304.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethofumesate_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C INCHI=InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 INCHIAUX=IRCMYGHHKLLGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937395 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937395 SCANS=3614 43.0177 54212.21875 55.0177 23440.769531 77.038399 25548.0 79.054001 51433.390625 91.054001 155145.59375 93.069702 110889.796875 95.048897 44377.019531 103.054001 138457.453125 105.069702 415067.96875 107.049004 52923.339844 109.064598 22891.490234 115.0541 157455.3125 117.069801 58232.699219 119.048897 26747.439453 121.064697 617647.0 133.064697 407203.65625 134.072495 181013.484375 135.080399 52479.191406 137.059692 109482.601562 145.064697 80821.257812 147.044006 22895.939453 161.059799 295648.78125 162.067596 137902.265625 163.075394 65682.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013937396 PEPMASS=304.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethofumesate_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C INCHI=InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 INCHIAUX=IRCMYGHHKLLGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937396 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937396 SCANS=3615 43.0177 64126.601562 52.9193 17747.199219 55.0177 31832.869141 77.038399 80685.429688 79.0541 167820.84375 81.069702 25884.439453 91.0541 341147.03125 93.069801 93594.851562 95.049004 131367.921875 103.0541 293541.96875 105.044601 20912.759766 105.069801 485085.5 106.077698 41230.828125 107.049004 95727.34375 109.064796 35810.621094 115.054199 247389.1875 116.062103 18142.179688 117.069801 57436.691406 119.049103 53055.75 121.064796 213438.8125 123.0439 11662.650391 133.064804 210859.984375 134.072601 136456.1875 135.080399 24312.509766 137.059799 38374.75 145.064697 29502.759766 147.044098 18518.539062 161.059799 55207.871094 162.067703 24755.830078 163.075394 12417.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013937397 PEPMASS=304.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethofumesate_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C INCHI=InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 INCHIAUX=IRCMYGHHKLLGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937397 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937397 SCANS=3616 43.0177 69520.007812 55.017601 23958.789062 65.038399 30038.369141 77.0383 165584.265625 79.054001 246311.53125 81.069702 24166.609375 91.054001 459050.40625 93.069603 38740.300781 95.048897 246211.796875 103.054001 316612.125 105.044502 40041.191406 105.069702 282529.0 106.077499 39439.640625 107.049004 86117.632812 109.064697 19475.849609 115.0541 251900.421875 116.061897 19735.859375 117.069801 43087.738281 119.049004 51472.578125 121.064598 47148.738281 133.064697 78149.398438 134.072495 47625.71875 147.044006 19927.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013937398 PEPMASS=337.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbuconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 INCHIAUX=RQDJADAKIFFEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937398 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937398 SCANS=3617 52.917099 5843.209961 52.918201 4349.939941 52.9193 16498.660156 70.039703 781413.125 70.044197 10519.139648 91.054199 4216.319824 125.014999 204425.1875 194.047806 74493.773438 337.121613 491234.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013937399 PEPMASS=337.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbuconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 INCHIAUX=RQDJADAKIFFEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937399 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937399 SCANS=3618 52.918701 9451.44043 70.039902 1792266.375 83.047699 9713.0 91.054199 98955.0 104.0495 9807.919922 125.015404 1443432.875 129.070007 29499.5 139.031097 13199.290039 156.0811 15186.349609 163.031296 37731.769531 190.042297 23947.779297 194.048492 56870.949219 337.122894 21123.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013937400 PEPMASS=337.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenbuconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 INCHIAUX=RQDJADAKIFFEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937400 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937400 SCANS=3619 43.0289 44196.761719 70.039803 890325.625 89.038399 238685.203125 90.046204 82385.296875 91.054001 140429.171875 98.999397 137417.125 103.0541 54015.71875 125.015198 1466942.75 128.061996 52885.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013937401 PEPMASS=337.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbuconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 INCHIAUX=RQDJADAKIFFEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937401 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937401 SCANS=3620 43.0289 14222.540039 52.917999 9062.480469 52.9188 10713.589844 70.039703 1345425.75 82.039803 16987.720703 83.047501 18408.580078 89.038399 7528.169922 91.054001 153899.265625 103.054001 24570.419922 104.049301 9036.389648 125.015099 2002241.375 128.061996 14804.509766 129.069702 59046.011719 139.030701 38413.371094 151.030594 10433.019531 163.030807 46405.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013937402 PEPMASS=337.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbuconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 INCHIAUX=RQDJADAKIFFEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937402 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937402 SCANS=3621 43.0289 20918.25 52.917599 14256.959961 70.039703 1070463.625 82.039703 31434.539062 83.047501 17530.410156 89.0383 51003.800781 91.054001 166356.953125 98.999397 15713.040039 103.054001 80393.148438 115.053902 18262.230469 125.015099 2079851.625 128.061905 45528.328125 129.069595 52173.480469 139.030701 25271.259766 163.030807 16492.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013937403 PEPMASS=337.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbuconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 INCHIAUX=RQDJADAKIFFEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937403 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937403 SCANS=3622 43.0289 35051.71875 52.917801 16770.220703 65.038498 14595.320312 70.039803 865312.125 77.038399 16402.519531 82.039803 45332.128906 89.038399 180569.953125 90.046303 38382.648438 91.0541 172223.234375 95.049103 20145.630859 98.999496 76700.390625 103.0541 107285.476562 115.0541 27618.539062 116.062103 17943.240234 125.015297 1866849.375 128.062103 71079.367188 129.069794 37855.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013937404 PEPMASS=337.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenbuconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 INCHIAUX=RQDJADAKIFFEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937404 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937404 SCANS=3623 43.0289 51190.960938 63.022701 24599.019531 65.0383 31690.320312 70.039703 733719.875 77.0383 35063.839844 82.039703 46259.199219 89.0383 369963.46875 90.046204 101073.390625 91.054001 155850.015625 95.048897 51127.351562 98.999397 186138.0625 103.054001 88074.15625 115.0541 39276.609375 125.015099 1461023.125 128.061905 82368.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013937405 PEPMASS=276.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametoctradin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCC1=C(N)N2N=CN=C2N=C1CC INCHI=InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 INCHIAUX=GGKQIOFASHYUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937405 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937405 SCANS=3624 52.917198 5870.419922 52.918098 3452.909912 52.9189 8644.980469 52.919399 12711.040039 52.919899 3016.110107 176.093994 5713.370117 177.101196 5652.060059 275.085693 6064.589844 276.218414 8815707.0 277.221497 18560.820312 277.357208 7232.220215 END IONS BEGIN IONS TITLE=CCMSLIB00013937406 PEPMASS=276.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametoctradin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCC1=C(N)N2N=CN=C2N=C1CC INCHI=InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 INCHIAUX=GGKQIOFASHYUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937406 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937406 SCANS=3625 52.917599 3730.959961 52.918301 5006.109863 52.919102 1408.640015 52.919701 4380.629883 52.9207 1313.819946 85.050903 8221.44043 122.0709 3115.590088 123.066399 46985.621094 125.082199 2304.209961 136.087006 11516.44043 149.069901 7895.950195 149.082306 24351.160156 150.089996 18915.369141 162.078293 3143.26001 163.085495 17990.759766 164.093002 89780.617188 176.093506 34968.558594 177.100906 174402.40625 177.118698 1266.170044 178.108505 8124.790039 190.109497 15819.44043 275.082001 6407.379883 276.218506 5784846.5 277.221405 13579.320312 277.360199 6233.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013937407 PEPMASS=276.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ametoctradin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCC1=C(N)N2N=CN=C2N=C1CC INCHI=InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 INCHIAUX=GGKQIOFASHYUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937407 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937407 SCANS=3626 43.028999 131976.140625 65.038498 74213.242188 67.028999 63485.308594 68.036797 110340.007812 70.039902 310639.40625 80.0494 157517.484375 81.044701 61233.789062 85.050797 187333.578125 95.035202 113828.828125 95.047897 112668.257812 96.055603 127002.773438 105.0448 89422.023438 107.060402 236539.359375 113.045799 56447.238281 121.050903 251878.640625 122.071297 63010.671875 123.066597 437882.28125 136.087006 63222.769531 149.069595 262902.1875 149.082306 1024427.125 150.090103 166358.15625 162.077606 235555.4375 163.085297 94282.101562 164.093201 212888.796875 176.093201 1173106.0 177.100998 554043.25 190.108902 229553.109375 276.218597 603044.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937408 PEPMASS=276.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametoctradin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCC1=C(N)N2N=CN=C2N=C1CC INCHI=InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 INCHIAUX=GGKQIOFASHYUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937408 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937408 SCANS=3627 85.050797 117002.648438 122.071198 94954.320312 123.066498 650755.25 136.086899 146678.34375 149.069504 223481.125 149.082199 595374.6875 150.089996 360561.3125 162.077499 109213.023438 163.085205 211332.59375 164.093002 633291.6875 176.093094 738985.3125 177.100906 1578864.125 178.108597 59064.351562 190.108795 249341.09375 276.218414 2874885.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937409 PEPMASS=276.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametoctradin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCC1=C(N)N2N=CN=C2N=C1CC INCHI=InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 INCHIAUX=GGKQIOFASHYUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937409 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937409 SCANS=3628 67.0289 76642.34375 70.039803 121154.8125 85.050697 176492.484375 95.047699 109842.921875 96.055496 156094.546875 122.071198 141773.125 123.066498 985986.5625 136.086899 139925.515625 149.069595 656497.125 149.082199 1901196.125 150.089996 425391.15625 162.077499 389203.96875 163.085297 219896.234375 164.093094 354825.875 176.093201 2197396.5 177.100906 990483.125 190.108902 514979.71875 276.218689 308671.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013937410 PEPMASS=276.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametoctradin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCC1=C(N)N2N=CN=C2N=C1CC INCHI=InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 INCHIAUX=GGKQIOFASHYUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937410 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937410 SCANS=3629 68.036697 102887.4375 70.039803 397043.71875 85.050697 171961.390625 95.035103 125401.789062 95.047699 224459.234375 96.055496 254308.875 107.060303 210048.328125 121.050797 162318.171875 123.066399 578534.125 149.069595 519222.4375 149.082199 2026802.375 150.089996 114170.273438 162.077393 492706.53125 176.093094 2382607.75 177.100906 167842.125 190.108795 413667.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937411 PEPMASS=276.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametoctradin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCC1=C(N)N2N=CN=C2N=C1CC INCHI=InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 INCHIAUX=GGKQIOFASHYUJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937411 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937411 SCANS=3630 43.028999 154260.34375 68.036797 180534.796875 70.039902 557349.75 80.0494 125911.109375 81.044601 103123.757812 85.050797 236879.953125 92.0494 85776.617188 93.044701 87017.0 95.035103 170713.265625 95.047798 207052.6875 96.055496 217888.453125 105.044701 84694.71875 107.060303 515613.0 109.050797 81519.890625 113.0457 118695.0 121.050797 421267.65625 123.066498 248063.34375 132.055603 105671.453125 134.071198 99384.75 149.069595 203913.453125 149.082199 1367576.75 162.077393 372822.3125 176.093094 1600215.375 190.108795 173528.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013937412 PEPMASS=395.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflufenican_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)C(F)=C1 INCHI=InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) INCHIAUX=WYEHFWKAOXOVJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937412 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937412 SCANS=3631 52.917 6542.450195 52.918598 16116.370117 52.9198 5938.299805 246.036697 2573.449951 266.042511 185122.0625 375.075989 4539.950195 395.081604 228333.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013937413 PEPMASS=395.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflufenican_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)C(F)=C1 INCHI=InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) INCHIAUX=WYEHFWKAOXOVJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937413 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937413 SCANS=3632 52.916599 2026.300049 52.918201 3337.350098 52.9189 6745.609863 122.023903 5916.890137 140.033798 6054.930176 154.676804 4151.680176 178.026794 2338.870117 198.054794 3542.620117 233.052002 39004.988281 246.036194 48755.191406 265.053589 4567.350098 266.042511 886251.125 284.052704 26788.119141 375.0755 7774.549805 395.080994 21183.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013937414 PEPMASS=395.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diflufenican_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)C(F)=C1 INCHI=InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) INCHIAUX=WYEHFWKAOXOVJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937414 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937414 SCANS=3633 51.022701 16224.110352 78.033501 37005.359375 96.044098 48293.511719 113.038902 19237.259766 114.046097 33387.199219 133.044601 58433.609375 140.049301 86969.296875 141.057098 46979.628906 143.0289 26569.480469 145.025803 87043.132812 147.6745 14475.889648 147.696106 20678.359375 147.704697 20971.800781 158.039902 37679.988281 163.035202 20176.460938 168.044403 20583.710938 169.052002 84853.757812 182.033905 16784.929688 183.041504 104890.96875 188.050293 18050.179688 190.046204 80306.15625 210.052307 28882.669922 218.041199 87877.078125 233.052399 22354.609375 238.047501 85888.898438 246.036301 81047.679688 266.042694 299576.46875 284.053406 23016.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013937415 PEPMASS=395.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflufenican_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)C(F)=C1 INCHI=InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) INCHIAUX=WYEHFWKAOXOVJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937415 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937415 SCANS=3634 183.041397 23976.019531 218.040894 16096.839844 219.049103 21271.990234 233.051895 58258.878906 238.047394 97113.75 246.036194 149073.4375 266.042603 782636.0 284.053101 53097.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937416 PEPMASS=395.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflufenican_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)C(F)=C1 INCHI=InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) INCHIAUX=WYEHFWKAOXOVJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937416 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937416 SCANS=3635 52.917599 14649.040039 52.919498 17910.410156 78.033798 23160.800781 96.044296 71652.59375 140.033005 9535.400391 141.057404 25454.820312 145.025894 11214.040039 158.0401 13849.150391 169.052307 93090.3125 172.037292 8927.070312 183.041702 167150.03125 185.051102 25085.830078 188.050507 11442.360352 190.046402 124937.75 191.054504 10479.969727 210.052704 71263.25 214.048904 12819.349609 218.041306 122940.703125 219.049393 25699.830078 233.052307 34386.109375 238.047607 243538.171875 246.036407 200320.734375 266.042694 286948.46875 284.052795 26623.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013937417 PEPMASS=395.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflufenican_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)C(F)=C1 INCHI=InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) INCHIAUX=WYEHFWKAOXOVJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937417 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937417 SCANS=3636 52.9193 15620.830078 78.033699 65423.089844 96.044296 102889.226562 133.0448 33294.449219 140.049606 37976.820312 141.057297 88008.351562 145.026001 80619.320312 158.0401 48617.671875 163.035599 23459.669922 168.044601 21939.119141 169.052307 186793.0 183.041702 259886.96875 185.051102 32259.919922 188.050705 38776.171875 190.046402 214961.296875 196.037994 15622.990234 210.052704 56930.550781 218.041306 218041.375 238.047607 127866.40625 246.036407 89138.96875 266.042999 42360.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013937418 PEPMASS=395.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflufenican_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)C(F)=C1 INCHI=InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) INCHIAUX=WYEHFWKAOXOVJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937418 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937418 SCANS=3637 51.0228 24657.480469 78.033699 76299.460938 96.044296 86900.46875 114.046303 25280.369141 133.0448 102464.757812 140.049393 109615.03125 141.057205 114979.3125 143.029205 23483.910156 145.025894 185113.984375 151.035294 16378.320312 158.039993 73899.601562 163.035599 50704.171875 164.043396 17742.689453 168.044403 43771.480469 169.0522 195247.5 170.039993 24624.359375 172.055695 13362.459961 181.046295 18557.740234 182.034195 30033.0 183.041702 196042.1875 185.050903 15865.860352 188.050598 44691.011719 189.038498 15988.450195 190.046295 156542.171875 191.041397 24155.910156 210.052704 16892.109375 218.041306 173705.328125 238.047699 31867.939453 246.036407 21123.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013937419 PEPMASS=249.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Linuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XKJMBINCVNINCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937419 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937419 SCANS=3638 60.0443 283161.84375 62.059898 452833.90625 88.0392 38269.171875 106.049896 40756.53125 159.971497 1392372.25 160.979294 127415.132812 182.024002 1232694.875 187.966507 23072.300781 216.992996 62991.839844 218.000702 37486.378906 249.019196 1033537.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937420 PEPMASS=249.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Linuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XKJMBINCVNINCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937420 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937420 SCANS=3639 60.0443 254964.8125 62.060001 232255.515625 123.994797 28164.710938 125.002602 71679.179688 132.960602 188642.1875 153.021393 58249.519531 159.971497 2089629.5 160.979294 477599.5 181.016403 40800.910156 182.024094 1158118.75 216.992996 77511.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013937421 PEPMASS=249.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Linuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XKJMBINCVNINCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937421 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937421 SCANS=3640 60.044201 149090.703125 62.059898 72346.148438 123.994797 113580.757812 125.002602 439247.65625 132.960495 981526.6875 153.021301 332803.5 159.971497 1373029.25 160.979294 714493.3125 165.021393 32372.339844 181.016296 165232.265625 182.024094 529052.375 216.993103 58832.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013937422 PEPMASS=249.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Linuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XKJMBINCVNINCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937422 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937422 SCANS=3641 60.044201 76840.632812 123.994698 150585.703125 125.002602 847295.0 126.010399 69107.820312 132.960495 1700741.875 153.021301 570954.5 159.971497 456308.0625 160.979294 729514.8125 181.016296 168610.59375 182.024094 113009.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013937423 PEPMASS=249.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Linuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XKJMBINCVNINCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937423 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937423 SCANS=3642 63.0228 49315.449219 72.983704 174795.03125 82.944801 99356.828125 90.0336 185294.8125 96.983803 57798.140625 98.999397 169485.3125 106.944801 57137.308594 118.052399 45546.070312 123.994698 105730.609375 125.002602 887315.6875 126.0103 142189.625 132.960495 1583525.75 133.968399 83479.882812 153.021301 479982.9375 159.971497 93517.953125 160.979294 423292.5625 181.016296 71886.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013937424 PEPMASS=249.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Linuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XKJMBINCVNINCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937424 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937424 SCANS=3643 58.0285 34058.738281 63.022701 156180.453125 72.983704 421082.5625 82.944702 220461.453125 90.0336 365549.84375 91.041397 48064.199219 96.983704 109468.921875 98.999397 362518.59375 106.944702 120848.132812 117.044502 66180.8125 118.052299 98943.09375 123.994698 58101.558594 125.002502 646423.5625 126.0103 127153.382812 132.960403 1082484.125 133.968307 65681.523438 145.050797 38358.488281 153.021194 281291.90625 160.979294 159146.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013937425 PEPMASS=249.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Linuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XKJMBINCVNINCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937425 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937425 SCANS=3644 60.0443 45373.078125 62.014999 49198.328125 63.0228 195589.046875 72.983803 434010.84375 82.944801 183042.359375 90.033699 188941.515625 91.041496 47920.871094 96.983803 75910.71875 98.999496 188028.90625 106.944901 78110.757812 118.052498 56035.421875 123.994797 79622.1875 125.002602 536798.9375 126.010399 66089.078125 132.960602 1080272.25 133.968399 40637.039062 153.021393 356300.8125 159.971497 433125.5 160.979294 449927.03125 181.016403 105150.59375 182.024094 146888.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013937426 PEPMASS=412.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mandipropamid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OCC#C)C=CC(CCNC(=O)C(OCC#C)C2=CC=C(Cl)C=C2)=C1 INCHI=InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) INCHIAUX=KWLVWJPJKJMCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937426 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937426 SCANS=3645 125.015099 112349.546875 189.091003 43303.578125 204.1017 463753.78125 216.101593 76814.75 311.083191 49114.921875 328.109985 1924177.25 356.104889 244804.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013937427 PEPMASS=412.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mandipropamid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OCC#C)C=CC(CCNC(=O)C(OCC#C)C2=CC=C(Cl)C=C2)=C1 INCHI=InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) INCHIAUX=KWLVWJPJKJMCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937427 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937427 SCANS=3646 125.015297 1823155.0 129.070007 57251.949219 138.994598 35295.210938 140.026199 110021.046875 144.080795 43232.070312 145.064896 36263.609375 148.051895 35778.589844 152.026306 28789.230469 161.059799 29970.720703 161.096207 59959.519531 164.070694 185265.765625 165.078506 57895.539062 172.075806 28905.369141 175.0755 29077.580078 177.078598 55886.480469 188.107101 38803.171875 189.091202 185622.703125 203.094101 114518.242188 204.102005 520038.90625 216.101593 137414.515625 271.052307 35401.0 272.059998 33595.46875 283.088806 39736.769531 289.086609 51444.378906 299.081512 29012.119141 311.08371 54437.710938 328.110291 313409.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013937428 PEPMASS=412.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mandipropamid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OCC#C)C=CC(CCNC(=O)C(OCC#C)C2=CC=C(Cl)C=C2)=C1 INCHI=InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) INCHIAUX=KWLVWJPJKJMCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937428 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937428 SCANS=3647 91.054001 97196.546875 105.069603 36747.199219 115.0541 36726.671875 116.061897 34865.578125 117.069702 57059.089844 118.065002 48771.53125 119.049004 21917.050781 119.072899 23092.990234 121.064598 49770.761719 125.015099 3274165.75 128.061996 65754.398438 129.069794 137731.703125 131.048996 49975.648438 131.085403 46393.601562 133.064606 21179.439453 135.0439 27751.75 136.075607 33761.160156 137.059692 29066.539062 138.9944 47267.671875 140.026093 113178.1875 144.0569 32588.349609 144.080704 76344.710938 145.064697 93286.960938 146.059998 38527.320312 146.072693 68887.289062 147.067795 44491.171875 148.051804 154590.203125 148.075394 28358.779297 149.015198 25366.339844 149.059692 20164.369141 150.054901 24297.019531 150.067596 60699.679688 151.075302 20104.009766 152.026093 32602.339844 157.064804 37455.441406 158.072693 30030.380859 159.067596 22899.140625 159.080704 22316.460938 160.075607 28510.550781 161.059799 42378.578125 161.0961 66030.609375 162.054794 20529.699219 164.070602 289581.65625 165.0784 138045.875 172.075806 25759.800781 173.083496 22226.0 174.067703 20536.449219 176.070602 41609.921875 177.078506 72175.609375 187.0755 24830.689453 188.107193 38854.628906 189.091202 57699.148438 203.092407 24881.849609 204.101593 129360.710938 208.088501 24991.910156 216.096497 30962.220703 225.0914 25083.019531 243.057297 21723.689453 272.060913 23726.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013937429 PEPMASS=412.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mandipropamid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OCC#C)C=CC(CCNC(=O)C(OCC#C)C2=CC=C(Cl)C=C2)=C1 INCHI=InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) INCHIAUX=KWLVWJPJKJMCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937429 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937429 SCANS=3648 89.0383 40289.320312 91.054001 215883.796875 103.054001 40007.0 105.069702 44083.230469 107.049004 30427.220703 115.0541 90802.171875 116.061897 62710.550781 117.069603 80355.84375 118.064903 113184.382812 119.048897 55312.449219 119.072701 29486.939453 121.064598 106138.960938 125.015099 3366859.0 128.061905 131143.515625 129.069702 110907.5 131.048996 101578.171875 131.085495 25203.019531 134.059906 43941.558594 135.0439 78070.320312 136.075607 63490.730469 137.059601 29541.720703 138.9944 38756.078125 140.026093 86862.34375 144.056793 39995.328125 144.080704 48970.300781 145.064697 94035.0 146.059906 68115.460938 146.072601 59663.71875 147.044006 54700.871094 147.067703 35071.710938 148.051804 192314.6875 148.0755 47034.089844 149.059601 42111.308594 150.054794 68895.992188 150.067596 49854.839844 152.026093 36644.78125 160.075607 27392.160156 161.059692 27509.640625 162.054794 24667.060547 164.070602 176023.375 165.078293 66900.539062 176.070496 41515.300781 177.0784 30235.199219 191.085602 26735.210938 203.085693 32914.949219 208.088394 26847.75 215.085693 28900.769531 229.041702 26718.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013937430 PEPMASS=412.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mandipropamid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OCC#C)C=CC(CCNC(=O)C(OCC#C)C2=CC=C(Cl)C=C2)=C1 INCHI=InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) INCHIAUX=KWLVWJPJKJMCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937430 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937430 SCANS=3649 89.0383 155083.796875 91.054001 334268.8125 95.048897 48905.640625 98.999397 62950.558594 103.054001 92483.609375 105.069702 45866.410156 107.048897 65139.878906 115.054001 152175.765625 116.061897 80487.117188 117.069603 93793.867188 118.064903 159937.484375 119.048897 64267.570312 121.064598 137655.0625 122.059898 66919.59375 125.015099 3076617.5 128.061905 173942.8125 129.069595 63361.511719 131.048996 133506.046875 134.059906 75206.726562 135.044006 110496.890625 136.0755 65665.523438 140.026001 51191.238281 145.064697 80398.523438 146.059906 83619.84375 147.044006 110312.539062 148.051697 111204.46875 148.0755 54988.460938 150.054703 74284.960938 152.026001 46617.070312 164.070496 71579.992188 178.077698 45095.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013937431 PEPMASS=412.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mandipropamid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OCC#C)C=CC(CCNC(=O)C(OCC#C)C2=CC=C(Cl)C=C2)=C1 INCHI=InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) INCHIAUX=KWLVWJPJKJMCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937431 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937431 SCANS=3650 77.038498 54875.980469 79.0541 49961.078125 89.038498 346726.4375 90.046303 90155.742188 91.0541 427836.09375 94.065002 53265.28125 95.049004 104382.40625 98.999496 153857.65625 103.0541 162083.5625 107.049103 92893.28125 115.054199 203377.21875 116.061996 65161.109375 117.057297 49125.519531 117.069801 89255.109375 118.065102 155109.34375 119.049103 60913.671875 121.064796 120435.929688 122.060097 84155.789062 125.015297 2390985.75 128.062103 182060.234375 130.065094 46786.449219 131.049194 115922.828125 134.060104 73848.398438 135.044098 97337.25 145.064896 55703.058594 146.060196 66090.96875 147.044205 125177.351562 152.026306 46927.710938 165.070007 80486.03125 178.077896 74690.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013937432 PEPMASS=412.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mandipropamid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OCC#C)C=CC(CCNC(=O)C(OCC#C)C2=CC=C(Cl)C=C2)=C1 INCHI=InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) INCHIAUX=KWLVWJPJKJMCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937432 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937432 SCANS=3651 77.0383 63680.75 89.0383 248533.046875 90.046204 76855.8125 91.054001 299998.53125 95.048897 69924.929688 98.999397 121531.617188 103.054001 98068.757812 107.048897 55825.148438 115.0541 147088.359375 116.061996 48662.210938 117.057297 45931.46875 117.069702 73071.8125 118.065002 105154.460938 119.049004 45750.121094 121.064697 83148.507812 125.015099 2817513.25 128.061996 141644.515625 129.069794 79381.34375 131.049103 93059.398438 135.044006 63459.199219 140.026093 70119.820312 144.080704 44409.859375 145.064697 84688.59375 146.059998 63416.78125 147.044006 73901.453125 148.051895 108159.929688 164.070602 175955.578125 165.069199 50249.390625 178.077896 63116.859375 189.091293 44695.980469 204.101501 108174.742188 215.085999 50961.03125 328.111115 51125.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013937433 PEPMASS=215.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metribuzin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NN=C(C(=O)N1N)C(C)(C)C INCHI=InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 INCHIAUX=FOXFZRUHNHCZPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937433 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937433 SCANS=3652 57.069801 58004.859375 82.065002 19816.880859 84.080704 70415.367188 89.016701 54987.78125 97.064598 34630.21875 114.996002 72099.460938 130.068405 24512.289062 131.027298 66830.679688 145.054199 41183.699219 171.058502 22690.880859 186.082199 94859.882812 187.101196 586187.25 215.096207 8624351.0 216.098602 55512.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937434 PEPMASS=215.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metribuzin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NN=C(C(=O)N1N)C(C)(C)C INCHI=InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 INCHIAUX=FOXFZRUHNHCZPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937434 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937434 SCANS=3653 42.033699 84350.257812 46.9949 106775.289062 49.010601 407253.46875 57.069801 249435.65625 58.039902 242531.546875 62.005798 118354.539062 74.005798 131220.3125 82.065002 108942.8125 84.080704 506675.90625 89.016701 216479.390625 97.064697 168697.5625 114.996002 195333.5625 131.038605 242800.734375 145.054306 165395.234375 171.058701 147606.203125 186.082199 164011.359375 187.101196 2105037.75 215.096207 1823920.375 END IONS BEGIN IONS TITLE=CCMSLIB00013937435 PEPMASS=215.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metribuzin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NN=C(C(=O)N1N)C(C)(C)C INCHI=InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 INCHIAUX=FOXFZRUHNHCZPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937435 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937435 SCANS=3654 41.038399 66762.046875 42.0336 81731.367188 43.0289 80576.609375 44.979099 198011.546875 46.982201 34426.828125 46.994801 469113.1875 49.010399 522046.90625 57.069599 162024.875 58.0397 241083.734375 59.990002 515476.625 62.0056 116898.257812 68.049202 40646.039062 74.0056 318933.875 84.080498 118898.867188 89.016502 38334.191406 131.038406 66208.773438 187.100998 44121.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013937436 PEPMASS=215.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metribuzin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NN=C(C(=O)N1N)C(C)(C)C INCHI=InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 INCHIAUX=FOXFZRUHNHCZPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937436 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937436 SCANS=3655 41.038399 57741.191406 42.0336 101075.671875 43.0289 80198.882812 44.979099 55661.628906 46.994801 305779.5 49.010399 903179.4375 57.069599 326584.5 58.0397 474670.78125 59.990002 165785.71875 62.0056 212061.84375 69.069603 88968.492188 74.0056 376409.125 76.021301 49512.71875 82.064903 86878.117188 84.080498 479650.78125 87.0009 57222.820312 89.016502 136723.234375 97.064499 74560.421875 114.995903 67783.929688 131.038498 340490.15625 145.054199 88672.367188 156.059006 44806.628906 171.058594 138945.953125 184.054001 59945.101562 187.101196 546376.1875 215.096298 79920.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937437 PEPMASS=215.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metribuzin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NN=C(C(=O)N1N)C(C)(C)C INCHI=InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 INCHIAUX=FOXFZRUHNHCZPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937437 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937437 SCANS=3656 41.038502 74639.390625 42.033699 98435.34375 43.028999 89796.867188 44.979198 105561.9375 46.9949 447702.0 49.010502 841824.3125 57.069801 310197.9375 58.039902 393132.4375 59.990101 323984.625 60.997898 38374.910156 62.005798 204380.296875 68.049301 63754.519531 69.069702 47444.320312 74.005798 513072.375 84.080704 220398.875 89.016701 76510.898438 131.038696 103351.070312 156.059204 56062.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013937438 PEPMASS=215.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metribuzin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NN=C(C(=O)N1N)C(C)(C)C INCHI=InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 INCHIAUX=FOXFZRUHNHCZPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937438 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937438 SCANS=3657 41.038399 87375.429688 42.0336 93907.382812 43.0289 85935.757812 44.979099 144794.90625 46.994801 527080.8125 49.010399 640380.0625 57.069599 220181.484375 58.0397 276456.5 59.990002 470295.71875 60.997799 32188.5 62.0056 149239.84375 67.041397 33798.359375 68.049202 81502.140625 73.992996 30349.050781 74.0056 472706.96875 84.080498 74334.25 89.016502 36290.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013937439 PEPMASS=215.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metribuzin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NN=C(C(=O)N1N)C(C)(C)C INCHI=InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 INCHIAUX=FOXFZRUHNHCZPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937439 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937439 SCANS=3658 41.038399 87008.726562 42.033699 87445.03125 43.0289 83114.53125 44.979198 188666.125 45.987 20597.910156 46.9823 37355.859375 46.994801 581066.4375 49.010502 459012.59375 57.069698 130065.109375 58.039799 195799.265625 59.990002 597058.5625 60.997898 28288.589844 62.005699 97613.578125 67.041397 28700.539062 68.049301 62168.398438 69.008102 25444.519531 73.993103 44100.230469 74.005699 364521.6875 84.080597 17009.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013937440 PEPMASS=210.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxur_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC=C1OC(C)C INCHI=InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=ISRUGXGCCGIOQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937440 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937440 SCANS=3659 58.0285 225016.890625 65.038399 63538.5 93.033302 125752.617188 111.0439 10983260.0 112.047302 56199.128906 135.080399 24012.859375 153.091003 412413.5625 168.065506 1497804.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937441 PEPMASS=210.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxur_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC=C1OC(C)C INCHI=InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=ISRUGXGCCGIOQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937441 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937441 SCANS=3660 41.038502 54343.550781 43.0541 51930.269531 58.028599 475451.125 65.038498 423134.4375 93.033501 1380305.5 111.044098 8615491.0 112.047501 35952.21875 168.065506 31582.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013937442 PEPMASS=210.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Propoxur_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC=C1OC(C)C INCHI=InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=ISRUGXGCCGIOQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937442 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937442 SCANS=3661 41.038399 64282.378906 43.054001 25745.279297 58.0285 391416.875 63.022598 18963.980469 65.0383 2062957.5 93.033203 482494.03125 111.0438 1226251.0 121.039497 21249.449219 147.677002 26770.099609 147.698105 26406.519531 147.708496 21108.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013937443 PEPMASS=210.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxur_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC=C1OC(C)C INCHI=InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=ISRUGXGCCGIOQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937443 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937443 SCANS=3662 41.038399 75147.429688 43.054001 64254.308594 52.918301 15358.549805 58.0285 577455.4375 58.031799 5321.02002 65.0383 1709997.75 83.049004 4770.189941 91.054001 11622.599609 93.033203 2395679.5 94.036598 11377.75 95.048897 7738.040039 107.048798 14860.730469 111.0438 4486323.0 112.047401 17223.75 121.039398 58400.480469 125.059601 16262.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013937444 PEPMASS=210.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxur_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC=C1OC(C)C INCHI=InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=ISRUGXGCCGIOQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937444 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937444 SCANS=3663 41.038399 79345.257812 43.054001 56032.738281 58.0285 621715.1875 65.0383 3472423.0 93.033203 1520965.5 111.0438 1744970.5 121.039398 53073.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013937445 PEPMASS=210.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxur_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC=C1OC(C)C INCHI=InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=ISRUGXGCCGIOQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937445 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937445 SCANS=3664 41.038502 86502.609375 43.0541 41480.609375 52.919201 12310.919922 58.028599 544633.5 65.038399 3759037.75 66.041901 11860.589844 91.0541 16751.689453 93.033401 484554.84375 95.048897 11546.0 111.043999 493218.75 121.039703 16332.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013937446 PEPMASS=210.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxur_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC=C1OC(C)C INCHI=InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=ISRUGXGCCGIOQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937446 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937446 SCANS=3665 41.038399 74819.179688 43.054001 24362.859375 52.918301 14286.530273 55.017601 7763.689941 58.0285 448184.84375 65.0383 3055305.5 66.041702 7667.330078 91.054199 9838.910156 93.033203 105256.5625 111.0438 111280.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013937447 PEPMASS=222.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methabenzthiazuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2 INCHI=InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) INCHIAUX=RRVIAQKBTUQODI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937447 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937447 SCANS=3666 52.916901 1335.609985 52.9175 6135.47998 52.918301 5471.790039 52.919102 7269.830078 52.919899 4871.27002 71.060303 38533.660156 74.006401 1671.790039 108.003799 1233.030029 118.269096 1156.790039 124.021599 58797.738281 150.024994 29716.220703 164.040802 8085.97998 164.526703 5748.919922 165.048096 11513535.0 165.572098 4580.660156 166.051102 65611.960938 222.069595 2865874.75 223.071793 13633.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013937448 PEPMASS=222.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methabenzthiazuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2 INCHI=InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) INCHIAUX=RRVIAQKBTUQODI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937448 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937448 SCANS=3667 124.0215 404292.09375 150.024796 294096.375 165.048203 12601211.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937449 PEPMASS=222.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methabenzthiazuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2 INCHI=InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) INCHIAUX=RRVIAQKBTUQODI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937449 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937449 SCANS=3668 58.0285 139818.640625 65.0383 248307.234375 68.979103 203914.140625 69.9869 402432.78125 80.049202 504420.15625 92.049202 267556.625 94.994698 399649.875 96.002502 1794637.0 109.010399 344997.90625 118.052299 132513.8125 122.0056 206370.28125 123.013496 1041213.1875 124.021301 916266.0625 150.024399 2875552.75 165.048004 1851442.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937450 PEPMASS=222.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methabenzthiazuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2 INCHI=InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) INCHIAUX=RRVIAQKBTUQODI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937450 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937450 SCANS=3669 52.917702 3395.590088 52.9188 14996.790039 58.028599 80364.5625 65.038399 16952.470703 71.060204 22933.900391 80.049301 49273.101562 92.049301 413097.96875 94.064697 2819.110107 96.002899 7388.189941 97.010597 5515.939941 106.065002 9056.80957 109.002701 4287.069824 109.010498 145912.703125 123.013802 28230.970703 123.0261 8886.25 124.0214 1686878.25 125.025101 4619.879883 132.0681 35773.511719 136.021393 18450.660156 138.037094 9905.860352 149.017105 2297.780029 150.024506 2784535.5 151.027603 12461.679688 163.032394 57879.429688 164.040497 7119.779785 164.524307 9529.870117 165.048004 8667935.0 165.574493 8477.549805 166.050995 46050.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013937451 PEPMASS=222.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methabenzthiazuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2 INCHI=InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) INCHIAUX=RRVIAQKBTUQODI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937451 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937451 SCANS=3670 58.0285 136080.6875 80.049202 345976.46875 92.049202 644599.4375 96.002602 122144.65625 109.010498 510638.0 123.013496 526738.8125 124.0214 2177738.75 132.067993 127299.570312 150.024506 6184982.5 165.048004 3060102.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937452 PEPMASS=222.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methabenzthiazuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2 INCHI=InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) INCHIAUX=RRVIAQKBTUQODI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937452 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937452 SCANS=3671 58.028599 175251.25 65.038399 266176.125 80.049301 831046.5 92.049301 408217.90625 96.002701 1021834.9375 109.010597 714171.9375 118.052498 173181.234375 123.013702 2026234.75 124.0215 1265427.625 132.068207 137367.796875 150.024597 5671167.5 165.048203 605648.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937453 PEPMASS=222.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methabenzthiazuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2 INCHI=InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) INCHIAUX=RRVIAQKBTUQODI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937453 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937453 SCANS=3672 58.0285 193059.34375 65.0383 417790.21875 69.987 98946.070312 80.049301 1006938.625 92.049301 158367.59375 96.002602 3075803.5 97.010498 123530.6875 106.052399 199120.328125 109.010498 575091.0625 118.052399 304036.8125 122.005798 259057.84375 123.013702 2614077.75 124.0214 425975.34375 150.024704 2859721.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937454 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 INCHI=InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) INCHIAUX=YFBPRJGDJKVWAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937454 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937454 SCANS=3673 91.0541 53890.820312 93.069603 139077.15625 121.064598 5130003.0 122.072403 561636.1875 123.080299 79787.039062 169.068207 10572726.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937455 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 INCHI=InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) INCHIAUX=YFBPRJGDJKVWAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937455 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937455 SCANS=3674 52.9188 8872.099609 77.038399 131229.1875 91.054001 349652.28125 93.069603 909699.875 95.048897 97602.453125 95.085197 19040.679688 103.054001 12924.540039 105.044601 14351.879883 107.048897 85474.101562 109.064697 13405.139648 121.064598 10454118.0 122.072403 2584486.5 123.080101 124447.796875 139.075302 33768.46875 141.073105 31743.669922 153.036896 82397.8125 154.044693 87201.023438 169.068207 1526511.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937456 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methiocarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 INCHI=InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) INCHIAUX=YFBPRJGDJKVWAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937456 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937456 SCANS=3675 44.979198 74568.671875 50.014999 114925.492188 51.0228 752803.6875 53.038399 89935.25 65.038399 240621.34375 77.038399 1358768.5 78.046204 159177.125 79.0541 313044.09375 91.0541 1446672.75 93.069702 727585.4375 95.049004 1777544.125 103.054199 101642.390625 105.044701 312070.0625 107.049103 1699500.75 121.064796 1568767.75 122.072601 988004.875 END IONS BEGIN IONS TITLE=CCMSLIB00013937457 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 INCHI=InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) INCHIAUX=YFBPRJGDJKVWAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937457 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937457 SCANS=3676 67.054001 37725.820312 77.038399 623092.0625 79.0541 52454.070312 91.0541 1493533.75 93.069702 2056083.375 94.077599 32257.179688 95.049004 774683.4375 103.0541 68869.859375 105.044601 134907.671875 107.049004 866989.5 109.064697 45724.941406 121.064697 6216486.0 122.072502 3286211.5 123.0802 81673.757812 153.036896 52045.140625 154.044693 161639.6875 169.068207 71774.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013937458 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 INCHI=InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) INCHIAUX=YFBPRJGDJKVWAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937458 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937458 SCANS=3677 44.979099 49800.699219 51.022701 68195.570312 58.0285 37359.5 65.0383 58378.160156 67.053902 78313.28125 77.0383 1422381.375 78.046097 79178.890625 79.053902 215949.453125 91.053902 2353122.75 93.069603 1481883.375 94.0774 65321.210938 95.048798 1883935.0 103.053902 119927.328125 104.061798 68265.929688 105.044502 336925.71875 107.048897 2569602.25 109.064499 53645.371094 111.026001 36454.460938 121.064598 2269928.5 122.072304 1904083.75 123.079903 32406.330078 154.044495 103120.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013937459 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 INCHI=InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) INCHIAUX=YFBPRJGDJKVWAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937459 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937459 SCANS=3678 44.979099 67613.21875 51.022701 243401.4375 53.038399 67654.609375 58.0285 55652.28125 65.0383 157331.015625 67.054001 90469.710938 77.0383 1897650.0 78.046097 180691.625 79.053902 483298.75 91.053902 2170647.5 93.069603 583649.6875 95.048897 2408646.5 103.054001 134631.734375 104.061798 70996.648438 105.044502 429131.1875 107.048897 3385530.0 111.026001 72928.78125 121.064598 1093249.375 122.072403 590595.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937460 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 INCHI=InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) INCHIAUX=YFBPRJGDJKVWAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937460 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937460 SCANS=3679 51.0228 609076.5 53.038399 109741.679688 65.038399 297828.53125 77.038399 2006480.125 78.046204 271940.46875 79.054001 643473.125 91.054001 1666528.0 93.069702 201066.609375 95.049004 2398265.0 103.0541 154587.0625 105.044601 435460.9375 107.049004 2802119.75 111.026199 87527.460938 121.064697 718702.25 122.072502 113890.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937461 PEPMASS=256.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propyzamide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C INCHI=InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) INCHIAUX=PHNUZKMIPFFYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937461 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937461 SCANS=3680 44.013199 8651.030273 52.9175 5792.319824 52.918098 2873.879883 52.919102 3355.530029 52.9198 7460.569824 65.038498 44502.058594 67.0541 162768.578125 85.064598 24345.25 146.976196 10857.509766 172.955597 623555.5 189.982193 3149675.25 201.9832 3000.139893 207.992599 3241.600098 256.029205 650779.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937462 PEPMASS=256.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propyzamide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C INCHI=InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) INCHIAUX=PHNUZKMIPFFYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937462 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937462 SCANS=3681 41.0383 46310.878906 44.012798 207305.328125 44.014999 7543.810059 52.9175 4305.299805 52.918201 3354.639893 52.9202 3724.290039 65.0382 114684.578125 67.053802 320158.5625 67.058098 5712.339844 85.0644 4704.899902 126.994301 3857.98999 144.960602 11671.910156 146.975998 133944.40625 162.970795 10584.839844 171.971497 9314.639648 172.955399 1384279.125 189.982101 1882939.75 256.029694 32330.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013937463 PEPMASS=256.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Propyzamide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C INCHI=InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) INCHIAUX=PHNUZKMIPFFYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937463 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937463 SCANS=3682 41.038502 90629.3125 44.013 448489.84375 50.014999 18623.519531 51.0228 25528.710938 65.038498 94162.507812 67.0541 89962.453125 74.014999 258547.0625 75.022797 50729.050781 84.983902 7347.279785 86.963203 62793.351562 108.984001 327917.09375 109.991898 11057.830078 110.999603 15935.240234 126.994598 51761.640625 128.002396 51795.078125 129.010193 16307.209961 139.005905 15276.629883 144.9608 137204.6875 146.976395 30626.480469 147.666199 19251.429688 147.6763 23373.679688 147.697296 24851.949219 147.705994 13748.339844 162.971405 92668.109375 172.955505 344395.15625 172.968094 180912.84375 189.982407 50233.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013937464 PEPMASS=256.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propyzamide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C INCHI=InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) INCHIAUX=PHNUZKMIPFFYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937464 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937464 SCANS=3683 41.038399 84858.460938 44.012901 510797.84375 65.0383 164527.9375 67.053902 274696.875 126.994301 42306.859375 128.002106 39017.769531 144.960403 91604.398438 146.976105 137930.703125 162.970993 91296.09375 172.955307 1440054.0 189.981903 351272.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013937465 PEPMASS=256.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propyzamide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C INCHI=InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) INCHIAUX=PHNUZKMIPFFYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937465 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937465 SCANS=3684 41.038399 118534.90625 44.012901 530362.9375 65.038399 155824.40625 67.054001 161991.40625 86.962898 23643.130859 108.983803 73195.890625 110.999397 27259.560547 126.9944 102030.09375 128.002197 102450.25 129.009995 38663.289062 139.005707 33567.011719 144.960602 231084.71875 145.005005 12406.290039 146.976303 44896.101562 162.971207 190873.0 171.971603 16561.890625 172.9552 566946.0 172.967606 354657.8125 189.9823 24199.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013937466 PEPMASS=256.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propyzamide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C INCHI=InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) INCHIAUX=PHNUZKMIPFFYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937466 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937466 SCANS=3685 41.038399 130752.859375 44.012901 494881.875 51.022701 14037.139648 65.0383 115764.117188 67.054001 74656.867188 74.014801 32134.380859 86.962898 106026.117188 108.983704 346937.15625 110.999298 29951.539062 126.994301 103521.523438 128.002106 101125.96875 129.009903 30626.589844 139.0056 30487.109375 144.960495 277693.78125 162.9711 183568.984375 172.966705 538505.375 END IONS BEGIN IONS TITLE=CCMSLIB00013937467 PEPMASS=256.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propyzamide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C INCHI=InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) INCHIAUX=PHNUZKMIPFFYSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937467 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937467 SCANS=3686 41.038399 115062.273438 44.012901 441380.53125 51.022701 28690.099609 65.0383 79776.96875 67.054001 26206.039062 74.014801 132515.1875 75.022697 38830.308594 86.962997 178842.21875 108.983803 753304.4375 110.999496 23066.269531 126.994499 53822.621094 128.002304 57716.789062 144.960693 195438.15625 162.971405 92162.453125 172.966995 328784.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937468 PEPMASS=342.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propiconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 INCHIAUX=STJLVHWMYQXCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937468 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937468 SCANS=3687 69.069504 174455.625 70.039597 24195.130859 144.101395 9225.919922 158.975998 140717.90625 186.970993 10854.209961 190.964905 15458.44043 204.981506 40962.949219 273.043701 8679.099609 342.077087 355192.375 END IONS BEGIN IONS TITLE=CCMSLIB00013937469 PEPMASS=342.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propiconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 INCHIAUX=STJLVHWMYQXCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937469 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937469 SCANS=3688 41.0383 103516.382812 52.9175 2910.590088 52.918098 7974.25 52.9188 7536.399902 52.919998 2639.639893 67.054001 13972.120117 69.069603 542776.125 70.039703 62259.160156 87.080101 2609.879883 144.101898 5535.720215 154.676407 2903.590088 158.976303 829403.625 172.955505 9290.179688 172.991302 5921.220215 186.971207 83936.929688 190.965698 40715.171875 204.981995 55960.640625 259.029297 16170.089844 342.077911 25672.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013937470 PEPMASS=342.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Propiconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 INCHIAUX=STJLVHWMYQXCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937470 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937470 SCANS=3689 41.038399 72760.1875 67.053902 4267.680176 69.069603 115074.398438 70.039703 32340.369141 72.983704 22258.990234 89.0383 107930.65625 96.983704 9682.719727 98.999298 52245.769531 108.983704 28434.130859 122.999397 151890.328125 124.007301 48496.480469 132.960403 24453.050781 144.960693 3699.75 147.662003 6968.97998 147.666595 7602.540039 147.672394 13320.990234 147.678207 18140.060547 147.696701 21274.789062 147.703995 14639.769531 147.708694 9405.19043 147.713699 4842.089844 158.976196 750831.25 162.970505 8747.040039 172.955307 41296.398438 172.969299 4477.080078 186.971405 10890.530273 190.965897 16900.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013937471 PEPMASS=342.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propiconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 INCHIAUX=STJLVHWMYQXCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937471 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937471 SCANS=3690 41.038399 111046.601562 52.917599 10149.150391 52.9184 6887.399902 52.9193 4018.959961 52.920101 8134.27002 67.053902 13668.469727 69.0662 1891.449951 69.069603 303260.8125 70.039703 44384.148438 158.976303 1106471.5 172.955597 49697.640625 186.971298 42204.851562 190.965805 52807.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013937472 PEPMASS=342.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propiconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 INCHIAUX=STJLVHWMYQXCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937472 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937472 SCANS=3691 41.0383 98739.382812 52.917198 1520.050049 52.918098 14723.169922 52.9193 3781.77002 52.919998 4338.939941 53.0019 1917.02002 67.054001 8247.209961 69.069603 125083.992188 70.039703 35062.46875 122.999496 26395.740234 124.007301 1971.140015 154.661606 2258.51001 158.976303 1145539.125 162.970398 10741.530273 172.955597 81424.078125 186.971298 3684.169922 190.965698 22965.279297 END IONS BEGIN IONS TITLE=CCMSLIB00013937473 PEPMASS=342.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propiconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 INCHIAUX=STJLVHWMYQXCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937473 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937473 SCANS=3692 41.038399 88177.296875 52.9174 5313.220215 52.918598 9331.620117 52.919399 8524.519531 67.053902 6539.390137 69.069603 42025.929688 70.039703 31964.230469 89.038399 14921.610352 98.999397 20130.830078 122.999397 128372.390625 124.007301 42901.441406 124.996498 4277.620117 132.960495 13015.700195 158.976196 1013198.375 162.970398 18358.820312 172.955399 76591.15625 190.964798 3023.639893 END IONS BEGIN IONS TITLE=CCMSLIB00013937474 PEPMASS=342.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propiconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 INCHIAUX=STJLVHWMYQXCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937474 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937474 SCANS=3693 41.038399 74722.710938 52.917301 6296.580078 52.917999 2681.709961 52.918598 10737.480469 52.919701 8030.279785 53.001999 2989.290039 69.069603 12715.709961 70.039703 26135.599609 72.983704 5922.009766 89.0383 79843.8125 96.983803 4009.98999 98.999397 70085.78125 108.983803 8876.80957 122.999397 284090.46875 124.007301 101315.789062 124.996597 10396.830078 126.004303 2495.409912 128.002304 2879.0 132.960495 34886.148438 144.960495 12495.540039 158.976303 700124.9375 162.970596 18918.880859 172.955002 35845.75 172.967804 26071.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013937475 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCN(C)C INCHI=InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) INCHIAUX=WZZLDXDUQPOXNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937475 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937475 SCANS=3694 41.039001 899.880005 43.0527 5580.319824 43.0546 13922.919922 44.047901 1698.709961 44.049801 2704.0 46.065102 1562.030029 52.917801 6186.819824 52.918499 8000.640137 52.9193 2159.189941 52.9198 2349.689941 58.065102 26690.740234 74.019402 3352.550049 74.023499 105682.382812 86.096199 44534.078125 101.801598 1203.25 102.054802 5620081.0 103.058197 4746.359863 103.122704 15390.0 129.102203 35224.03125 144.089996 910.650024 144.101898 3140275.5 145.104996 5351.459961 147.112793 80111.492188 188.518997 2272.050049 189.159897 7783434.5 189.801895 1244.900024 190.163101 28151.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013937476 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCN(C)C INCHI=InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) INCHIAUX=WZZLDXDUQPOXNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937476 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937476 SCANS=3695 41.038502 32359.769531 43.054199 15080.969727 44.997101 3663.360107 46.064999 32135.449219 52.9174 2902.439941 52.918499 4648.640137 52.9193 4029.110107 56.049702 1422.319946 58.064899 357857.34375 74.023499 998216.0 74.0308 1684.800049 84.044403 2724.310059 84.080597 5800.290039 86.091202 3910.290039 86.096199 208005.671875 101.801003 14583.730469 102.054802 12928067.0 102.309799 14785.799805 103.058197 19551.410156 103.122704 28476.560547 129.102203 79467.296875 144.101898 758558.9375 147.112793 50100.75 189.159897 358222.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013937477 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Propamocarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCN(C)C INCHI=InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) INCHIAUX=WZZLDXDUQPOXNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937477 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937477 SCANS=3696 41.038399 194912.625 42.033699 192162.046875 43.0415 85312.882812 43.0541 36535.929688 46.064899 48538.980469 56.012901 25958.810547 58.064899 703233.125 74.023399 1089778.5 86.096199 59280.769531 102.054802 1102305.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937478 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCN(C)C INCHI=InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) INCHIAUX=WZZLDXDUQPOXNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937478 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937478 SCANS=3697 41.038502 128723.5625 42.033798 9972.740234 43.0415 10101.990234 43.0541 53357.730469 44.997101 6842.359863 46.064999 47570.941406 52.917999 11944.669922 56.013 8480.599609 58.064999 980283.25 74.023499 2609168.0 84.044296 13986.570312 84.080597 23130.539062 86.096298 232508.09375 101.801102 6492.709961 102.054901 6910787.5 102.309799 6316.600098 129.102295 38674.679688 144.102097 19936.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013937479 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCN(C)C INCHI=InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) INCHIAUX=WZZLDXDUQPOXNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937479 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937479 SCANS=3698 41.038399 254929.984375 42.033699 38718.261719 43.0415 40726.25 43.0541 71636.601562 46.064999 60137.390625 56.012901 26641.730469 58.064899 1207963.625 58.068298 14764.620117 74.023399 2458079.0 84.044197 11440.549805 84.080597 20159.869141 86.096199 133417.375 102.054802 2032412.875 END IONS BEGIN IONS TITLE=CCMSLIB00013937480 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCN(C)C INCHI=InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) INCHIAUX=WZZLDXDUQPOXNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937480 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937480 SCANS=3699 41.038399 314765.28125 42.0336 92043.429688 43.0415 88673.890625 43.054001 62721.550781 46.064899 72061.21875 56.012901 41027.859375 58.064899 1037758.4375 74.023399 1251245.0 86.096199 49304.359375 102.054703 427651.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937481 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCN(C)C INCHI=InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) INCHIAUX=WZZLDXDUQPOXNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937481 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937481 SCANS=3700 41.038399 301816.90625 41.040501 2213.179932 42.033699 159764.40625 43.0415 137270.6875 43.0541 43343.109375 44.0494 14312.759766 46.064999 69096.203125 52.9179 7876.330078 52.9188 7386.450195 52.919701 4487.600098 53.013302 5111.529785 56.012901 45823.511719 56.015701 1186.170044 56.049301 30272.960938 58.064999 764267.375 58.068298 2779.379883 58.069901 2985.709961 71.0728 10888.759766 74.023499 436115.59375 84.080399 1111.380005 86.096298 13828.610352 102.054901 70651.882812 END IONS BEGIN IONS TITLE=CCMSLIB00013937482 PEPMASS=202.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiabendazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=C(C=CC=C2)N=C1C1=CSC=N1 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937482 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937482 SCANS=3701 202.043396 9199718.0 202.078003 262020.8125 203.046005 70109.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013937483 PEPMASS=202.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiabendazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=C(C=CC=C2)N=C1C1=CSC=N1 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937483 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937483 SCANS=3702 175.032501 920470.375 202.043396 6961981.5 202.078003 232497.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013937484 PEPMASS=202.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thiabendazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=C(C=CC=C2)N=C1C1=CSC=N1 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937484 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937484 SCANS=3703 51.0228 98634.6875 63.0228 58375.511719 65.038498 996749.0 77.038498 127468.070312 90.033699 44110.160156 92.0494 435390.9375 95.049004 136689.296875 104.0494 306979.15625 118.052498 54499.769531 131.060394 1499040.625 134.005905 51600.640625 143.060394 161439.203125 158.071198 52025.808594 175.032501 1525009.625 202.043396 398720.53125 202.077805 68351.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013937485 PEPMASS=202.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiabendazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=C(C=CC=C2)N=C1C1=CSC=N1 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937485 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937485 SCANS=3704 52.917 1334.469971 52.917999 3782.600098 52.918701 5784.919922 52.919399 7647.910156 65.035004 1452.949951 65.038597 80536.023438 92.0494 260159.625 104.049599 8119.629883 110.059998 2443.169922 118.052498 4773.799805 119.060303 11321.429688 131.060394 933623.4375 134.006104 8110.549805 143.060501 131501.578125 151.032394 2569.469971 157.063599 19040.410156 158.071396 145372.84375 161.016693 5484.830078 162.024994 1796.079956 168.056 5102.290039 169.063599 14740.660156 170.071396 44577.71875 174.024307 5212.049805 174.461899 3007.939941 175.032501 4234355.0 175.607605 2222.73999 176.035507 26254.240234 201.335297 1385.900024 202.043503 3101836.25 202.078003 261154.0 203.046402 22220.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013937486 PEPMASS=202.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiabendazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=C(C=CC=C2)N=C1C1=CSC=N1 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937486 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937486 SCANS=3705 65.038498 615977.5 92.0494 782880.0625 104.0494 159512.1875 131.060394 3464078.25 134.005905 92602.570312 143.060394 279035.59375 158.071304 120439.148438 170.071396 62080.191406 175.032501 3317729.5 202.043503 568943.8125 202.077896 159829.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013937487 PEPMASS=202.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiabendazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=C(C=CC=C2)N=C1C1=CSC=N1 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937487 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937487 SCANS=3706 65.0383 1447123.5 92.049202 871398.75 95.048897 87025.367188 104.049301 599223.6875 118.052399 108172.023438 131.060303 3400046.5 134.005798 152093.203125 143.060394 309460.21875 175.032501 958659.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937488 PEPMASS=202.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiabendazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=C(C=CC=C2)N=C1C1=CSC=N1 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937488 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937488 SCANS=3707 51.0228 24521.400391 52.918301 11955.660156 63.022701 33754.828125 65.0383 1973199.375 66.0336 15036.070312 77.038399 207968.875 83.990097 14745.759766 90.0336 102846.898438 91.041496 46724.25 92.049202 609368.875 93.057198 21802.089844 95.048897 275501.5 102.0336 27293.679688 103.041496 27078.439453 104.049301 786574.0625 105.044502 56364.628906 106.994904 34508.378906 111.000999 16503.580078 115.041603 13439.089844 116.049301 24973.189453 118.052399 132843.125 120.044296 15459.349609 129.044693 19908.970703 130.039993 27793.019531 130.052094 12471.049805 131.060303 1655807.625 134.005798 95965.109375 142.052505 47406.058594 143.060303 216155.453125 152.061905 31556.580078 156.055603 15550.5 157.063507 13968.719727 174.024796 14462.280273 175.032501 170928.171875 200.062103 89151.046875 201.069794 18354.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013937489 PEPMASS=391.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiencarbazone methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CSC(C)=C1S(=O)(=O)NC(=O)N1N=C(OC)N(C)C1=O INCHI=InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18) INCHIAUX=XSKZXGDFSCCXQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937489 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937489 SCANS=3708 52.9179 7057.470215 52.918701 8123.77002 52.9202 7917.509766 72.043999 6841.220215 130.060898 857939.375 204.962097 11525.700195 218.977997 173429.703125 229.957703 192661.984375 236.988693 22011.529297 247.968399 24798.560547 261.984497 9989.730469 316.005615 13148.370117 359.012207 39324.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013937490 PEPMASS=391.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiencarbazone methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CSC(C)=C1S(=O)(=O)NC(=O)N1N=C(OC)N(C)C1=O INCHI=InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18) INCHIAUX=XSKZXGDFSCCXQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937490 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937490 SCANS=3709 72.044098 151343.6875 115.037399 14138.049805 128.045197 37908.160156 130.060898 868422.9375 139.992401 9902.480469 155.0159 13515.040039 158.003098 11629.530273 218.977997 230741.25 229.957703 220254.09375 316.006012 11006.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013937491 PEPMASS=391.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thiencarbazone methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CSC(C)=C1S(=O)(=O)NC(=O)N1N=C(OC)N(C)C1=O INCHI=InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18) INCHIAUX=XSKZXGDFSCCXQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937491 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937491 SCANS=3710 53.001999 53878.351562 57.987 36226.929688 58.015999 11352.80957 58.0285 21031.160156 58.994801 16863.240234 68.979103 10947.44043 69.992104 12843.19043 72.044197 104054.65625 73.039398 15313.599609 84.002602 19179.890625 94.028503 43441.859375 94.994797 11841.719727 111.997498 117421.25 115.037498 190393.484375 117.029297 8686.540039 125.005302 10415.679688 130.061005 355861.96875 138.000397 13596.919922 139.992493 53070.109375 147.669495 20363.390625 147.678497 22522.779297 147.695801 13290.19043 147.701508 15915.389648 147.709106 14755.089844 155.016006 38447.460938 158.003204 65378.371094 165.995804 27218.410156 218.978104 54485.460938 229.957794 47073.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013937492 PEPMASS=391.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiencarbazone methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CSC(C)=C1S(=O)(=O)NC(=O)N1N=C(OC)N(C)C1=O INCHI=InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18) INCHIAUX=XSKZXGDFSCCXQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937492 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937492 SCANS=3711 52.918598 13176.0 72.044098 215549.484375 111.997498 32418.480469 115.037399 58514.550781 128.045105 18197.369141 130.060898 711966.1875 138.000504 17246.820312 139.992401 82838.710938 155.016006 86720.617188 158.003098 82670.328125 165.995605 54580.210938 188.967407 13484.480469 218.977997 143384.5 229.957703 135370.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013937493 PEPMASS=391.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiencarbazone methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CSC(C)=C1S(=O)(=O)NC(=O)N1N=C(OC)N(C)C1=O INCHI=InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18) INCHIAUX=XSKZXGDFSCCXQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937493 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937493 SCANS=3712 53.001999 46343.929688 69.992104 17121.119141 72.044197 133886.0 73.039398 26068.080078 94.028603 27313.720703 99.0187 17030.529297 111.997597 142527.640625 115.037498 189858.34375 125.005501 27084.009766 130.061005 479291.375 138.000702 32134.769531 139.992599 141491.15625 155.016205 81326.742188 158.003204 131613.484375 165.995697 66726.578125 218.978302 35677.0 229.957794 29142.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013937494 PEPMASS=391.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiencarbazone methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CSC(C)=C1S(=O)(=O)NC(=O)N1N=C(OC)N(C)C1=O INCHI=InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18) INCHIAUX=XSKZXGDFSCCXQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937494 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937494 SCANS=3713 53.001999 68716.5 57.9869 28972.550781 58.994701 17758.699219 69.992104 24565.949219 72.044098 75744.28125 73.039398 30497.009766 84.002502 23924.160156 94.028397 67000.453125 94.994698 17299.529297 111.997498 256686.796875 115.0373 349413.03125 125.005402 21975.849609 130.060806 259291.171875 138.000595 20517.390625 139.992401 92366.570312 155.0159 26122.0 158.003006 85986.570312 165.995605 20015.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013937495 PEPMASS=391.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiencarbazone methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CSC(C)=C1S(=O)(=O)NC(=O)N1N=C(OC)N(C)C1=O INCHI=InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18) INCHIAUX=XSKZXGDFSCCXQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937495 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937495 SCANS=3714 53.002102 72602.90625 53.038502 14260.629883 57.987 64577.519531 58.015999 24289.439453 58.028599 25477.720703 58.9949 23112.849609 68.979202 16919.640625 69.992302 25009.0 72.044197 34984.210938 73.039497 21164.099609 84.002701 41128.75 94.028603 90622.101562 94.994797 19317.080078 97.010597 15472.530273 111.997704 234872.109375 115.037598 379248.90625 125.005798 12671.799805 130.061096 91803.742188 139.992905 33402.878906 158.003403 34029.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013937496 PEPMASS=411.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicosulfuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 INCHI=InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) INCHIAUX=RTCOGUMHFFWOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937496 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937496 SCANS=3715 52.918201 13699.650391 52.9189 7654.810059 52.919498 7186.939941 106.0289 51873.679688 156.076706 154131.65625 182.056 2101576.5 183.058701 7167.399902 213.032806 1047335.125 214.035294 4932.629883 230.059799 15786.139648 256.038605 19232.220703 259.082306 23170.519531 304.139801 12075.790039 366.050201 31148.679688 411.108002 32546.130859 END IONS BEGIN IONS TITLE=CCMSLIB00013937497 PEPMASS=411.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicosulfuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 INCHI=InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) INCHIAUX=RTCOGUMHFFWOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937497 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937497 SCANS=3716 52.917801 10253.179688 78.033798 20376.400391 83.023903 19990.199219 106.028603 638852.75 110.059799 9642.429688 156.076706 222964.703125 157.060593 15648.110352 182.056 2548228.0 183.059296 12667.94043 213.032806 738809.75 259.082886 19529.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013937498 PEPMASS=411.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Nicosulfuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 INCHI=InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) INCHIAUX=RTCOGUMHFFWOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937498 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937498 SCANS=3717 51.0228 69957.789062 71.060204 32121.830078 78.033699 571962.0625 82.028603 31193.75 83.023804 605858.25 93.008202 73605.890625 96.044197 46423.980469 100.0392 56745.691406 106.028603 939544.3125 139.050095 165942.53125 156.076706 98668.382812 157.060699 229671.953125 182.056 868718.0 213.032806 101759.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013937499 PEPMASS=411.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicosulfuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 INCHI=InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) INCHIAUX=RTCOGUMHFFWOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937499 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937499 SCANS=3718 52.9179 9608.480469 52.918499 5389.97998 52.919102 5014.189941 52.9198 5722.589844 78.033699 115726.882812 83.023903 253980.09375 92.016296 6582.620117 96.044296 8102.220215 100.0392 32680.339844 106.028702 1549181.75 107.032303 5519.660156 110.059998 28296.029297 139.050201 81131.609375 156.076797 203524.34375 157.060898 203045.5625 182.056198 1912999.375 183.059097 6908.359863 213.033005 188911.984375 259.082794 11883.80957 END IONS BEGIN IONS TITLE=CCMSLIB00013937500 PEPMASS=411.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicosulfuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 INCHI=InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) INCHIAUX=RTCOGUMHFFWOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937500 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937500 SCANS=3719 78.033699 357945.59375 83.023903 716600.25 96.044296 48970.308594 100.0392 99703.203125 106.028702 1506881.5 110.059898 27944.900391 139.050201 270579.375 156.076706 129581.6875 157.060806 472038.25 182.056107 869699.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013937501 PEPMASS=411.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicosulfuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 INCHI=InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) INCHIAUX=RTCOGUMHFFWOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937501 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937501 SCANS=3720 51.0228 39802.53125 71.060204 56933.160156 78.033699 706888.25 82.028603 45264.078125 83.023804 948135.0 93.008202 44410.480469 96.044197 103240.351562 100.0392 115213.203125 106.028603 966351.0 139.050095 379452.28125 156.076706 49037.878906 157.060806 377504.15625 182.056 236100.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937502 PEPMASS=411.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicosulfuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 INCHI=InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) INCHIAUX=RTCOGUMHFFWOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937502 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937502 SCANS=3721 51.022701 88223.789062 56.012901 31360.259766 57.044498 30456.769531 68.012901 28296.779297 68.996803 44427.53125 71.060097 77838.640625 78.033501 982895.25 81.044403 32206.509766 82.028503 71678.03125 83.023697 977802.25 93.008102 122584.4375 96.044098 137759.09375 100.039101 81253.53125 106.028603 466748.59375 109.039497 21590.189453 139.050095 289077.96875 157.060699 162643.453125 182.056 42347.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013937503 PEPMASS=382.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metsulfuron-methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1 INCHI=InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) INCHIAUX=RSMUVYRMZCOLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937503 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937503 SCANS=3722 52.9188 17433.5 52.9193 6592.830078 69.008698 3332.679932 141.077103 95191.273438 154.677994 3749.5 167.056396 2317408.5 199.006195 104702.90625 382.082214 14290.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013937504 PEPMASS=382.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metsulfuron-methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1 INCHI=InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) INCHIAUX=RSMUVYRMZCOLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937504 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937504 SCANS=3723 42.033901 5427.200195 52.9175 8350.019531 52.9189 5328.390137 52.9198 3088.48999 56.0495 17885.289062 58.0289 3023.929932 69.008499 2508.159912 83.023903 10392.469727 135.044098 61508.449219 141.077103 154137.984375 167.056396 2083346.25 184.005798 6995.100098 199.005997 230134.140625 209.985504 17230.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013937505 PEPMASS=382.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metsulfuron-methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1 INCHI=InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) INCHIAUX=RSMUVYRMZCOLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937505 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937505 SCANS=3724 42.0336 57105.929688 51.022701 23504.890625 56.049198 144903.234375 58.0285 103758.109375 69.008102 131584.140625 77.0383 105329.640625 83.023697 110140.148438 90.0336 43962.078125 92.025398 64117.320312 95.048897 111460.796875 105.044601 23184.199219 135.044006 143442.625 141.077103 50171.058594 147.671494 19449.720703 147.703003 21691.099609 167.056396 533716.3125 199.006195 48925.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013937506 PEPMASS=382.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metsulfuron-methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1 INCHI=InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) INCHIAUX=RSMUVYRMZCOLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937506 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937506 SCANS=3725 42.033699 49041.730469 52.919399 15494.280273 56.049301 123828.75 58.0285 34000.789062 69.008202 35772.710938 77.038399 17083.910156 79.0541 13718.790039 83.023804 96636.351562 95.049004 23427.759766 135.044006 288305.65625 141.076996 130841.242188 167.056396 1319361.25 184.006393 11675.389648 199.006104 135975.484375 209.985901 21655.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013937507 PEPMASS=382.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metsulfuron-methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1 INCHI=InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) INCHIAUX=RSMUVYRMZCOLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937507 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937507 SCANS=3726 42.0336 76753.898438 43.0289 12266.0 52.9179 12925.889648 56.049198 207654.375 57.044498 14884.80957 58.0285 117337.789062 69.008102 88922.117188 77.0383 76793.90625 79.054001 36382.070312 83.023697 175211.359375 90.0336 25114.509766 92.025398 14361.070312 95.048897 112451.757812 105.033302 10740.05957 105.044403 18090.509766 120.020599 12487.429688 120.044098 13324.700195 135.044006 301528.125 141.076996 63960.058594 146.023605 21189.220703 167.056396 477198.15625 199.006302 27247.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013937508 PEPMASS=382.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metsulfuron-methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1 INCHI=InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) INCHIAUX=RSMUVYRMZCOLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937508 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937508 SCANS=3727 42.033699 81763.726562 43.0289 20112.019531 51.022701 11024.660156 52.917599 16834.669922 52.9198 12299.410156 56.049301 201860.125 57.044498 20607.789062 58.0285 173805.09375 67.028999 7396.140137 69.008102 147177.46875 77.0383 144838.4375 79.054001 34181.429688 83.023697 154993.25 90.0336 57912.5 92.025398 57495.820312 95.048897 197878.234375 105.033203 12198.379883 105.044403 36727.710938 120.020302 11961.669922 120.044403 11731.240234 130.039795 5678.720215 135.0439 130945.796875 141.076996 17432.919922 146.023407 12126.879883 154.676407 6064.509766 167.056305 112463.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013937509 PEPMASS=382.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metsulfuron-methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1 INCHI=InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) INCHIAUX=RSMUVYRMZCOLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937509 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937509 SCANS=3728 42.033798 67115.25 43.028999 25476.349609 51.0229 27578.949219 52.9175 13974.469727 52.919201 8581.169922 52.920101 6455.189941 56.0494 149123.5625 57.044701 20638.039062 58.028702 173547.625 69.008301 191912.109375 77.038498 175368.125 79.054298 17489.5 83.024002 120648.460938 90.033798 71750.148438 92.025703 114099.796875 95.049202 218063.8125 105.033501 8192.80957 105.044899 40699.570312 120.020897 11111.94043 120.044502 9164.660156 135.044296 36800.828125 167.0569 15997.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013937510 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110.045998 386250.96875 116.027496 916630.375 158.049606 394176.375 END IONS BEGIN IONS TITLE=CCMSLIB00013937523 PEPMASS=242.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbutryn_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(SC)=NC(NC(C)(C)C)=N1 INCHI=InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) INCHIAUX=IROINLKCQGIITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937523 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937523 SCANS=3742 41.038502 130784.0 43.0289 3023503.5 46.9949 124144.84375 68.0242 5675461.5 71.060097 319806.9375 74.005699 1758762.25 85.050697 452247.96875 91.032303 212093.0 96.055397 149879.5 110.046097 138220.09375 116.027603 358935.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937531 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44465.941406 86.096298 37423.0 89.102699 2282.860107 94.065002 18219.650391 98.075897 1964.290039 98.096298 92409.710938 106.065002 77743.367188 107.398804 1497.599976 108.5177 1563.97998 116.703201 2154.189941 120.451698 1385.109985 125.015198 2651233.25 126.018303 4615.970215 145.974503 1506.689941 153.289597 1490.329956 154.676697 2138.889893 200.708801 1680.680054 206.293304 1345.859985 210.068298 1832.089966 210.104401 146562.453125 217.134094 7612.399902 218.047897 2685.459961 218.073105 597194.6875 247.017197 2149.25 254.216904 1423.77002 261.078888 108801.921875 279.331299 1463.949951 329.141602 1991571.0 330.144806 20213.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013937532 PEPMASS=329.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pencycuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN(C2CCCC2)C(=O)NC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) INCHIAUX=OGYFATSSENRIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937532 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937532 SCANS=3751 52.918201 6806.149902 52.919601 7211.509766 69.069603 45855.269531 84.080498 80040.8125 86.096199 25573.269531 89.038696 9682.44043 94.064796 190743.03125 98.096199 189260.9375 106.064903 275880.78125 119.060097 19058.189453 120.044197 20424.330078 124.670601 8389.519531 125.015099 8467255.0 125.361198 8651.120117 126.018402 28364.640625 132.044098 10822.129883 149.070694 35861.320312 210.104401 81282.210938 218.073196 215058.59375 261.079102 115548.820312 329.141998 67842.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013937533 PEPMASS=329.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pencycuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN(C2CCCC2)C(=O)NC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) INCHIAUX=OGYFATSSENRIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937533 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937533 SCANS=3752 41.038502 13531.820312 51.0228 14008.389648 62.014999 12724.389648 63.0228 151387.75 65.038498 49688.289062 67.0541 8615.820312 69.069801 28273.359375 72.983902 86684.320312 74.999496 33065.378906 77.038498 58125.800781 84.080704 20728.619141 89.038498 1074826.375 90.046303 381083.28125 92.0494 16284.269531 93.057198 12294.490234 94.065102 147152.953125 95.049103 58756.261719 98.096397 23082.730469 98.999603 623911.75 105.044701 9174.769531 106.065102 92816.3125 119.060402 11526.129883 125.015297 6674978.0 126.0187 22576.259766 132.044403 8811.709961 147.663605 8863.160156 147.670502 18695.009766 147.678406 18144.300781 147.695602 18777.869141 147.702499 19412.140625 147.709106 13175.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013937534 PEPMASS=329.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pencycuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN(C2CCCC2)C(=O)NC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) INCHIAUX=OGYFATSSENRIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937534 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937534 SCANS=3753 69.069702 49697.691406 84.080597 52139.558594 89.038597 43121.25 92.049301 15505.150391 94.065002 267307.15625 98.096298 73385.25 106.065002 200998.828125 119.060303 22755.070312 120.044403 22985.810547 125.015198 9538150.0 126.018501 33430.28125 132.044205 17056.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013937535 PEPMASS=329.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pencycuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN(C2CCCC2)C(=O)NC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) INCHIAUX=OGYFATSSENRIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937535 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937535 SCANS=3754 41.038399 9736.990234 52.9189 9610.099609 63.0228 10655.780273 69.069603 45896.351562 77.0383 24747.460938 84.080498 28189.509766 89.0383 243559.6875 90.046204 40479.449219 92.049202 25313.300781 93.057098 11003.0 94.064903 228050.8125 95.048897 36575.019531 98.096298 18429.169922 98.999397 92668.742188 106.064903 123377.523438 119.060204 19705.869141 125.015099 9450920.0 126.018402 32641.589844 132.044098 14840.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013937536 PEPMASS=329.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pencycuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN(C2CCCC2)C(=O)NC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) INCHIAUX=OGYFATSSENRIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937536 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937536 SCANS=3755 41.038399 13841.169922 51.0229 6951.580078 52.917702 9369.969727 52.9184 2936.98999 52.919399 9267.219727 52.9202 3012.22998 63.0228 30724.330078 65.038399 15354.320312 67.054001 10063.129883 69.069702 33022.929688 72.983803 12683.429688 74.999397 7189.72998 77.038399 51497.71875 79.0541 7677.669922 84.080597 16562.890625 89.038399 763057.8125 90.046204 167539.984375 92.049301 25525.890625 93.057198 15180.0 94.064903 156182.625 94.071999 2732.330078 95.049004 69982.65625 98.999397 345959.125 105.044502 10252.25 106.065002 78162.023438 119.060097 11582.889648 124.663696 1695.589966 124.671799 7874.140137 125.015198 8138270.5 125.360199 8596.790039 125.367897 2124.330078 126.018402 31396.369141 132.044403 8228.719727 END IONS BEGIN IONS TITLE=CCMSLIB00013937537 PEPMASS=329.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pencycuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN(C2CCCC2)C(=O)NC2=CC=CC=C2)C=C1 INCHI=InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) INCHIAUX=OGYFATSSENRIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937537 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937537 SCANS=3756 41.038399 14677.759766 63.0228 96676.101562 65.038399 46072.410156 69.069603 18845.099609 72.983803 41978.601562 74.999397 23643.310547 77.038399 78574.070312 89.038399 1516124.25 90.046204 445697.5625 92.0494 21975.400391 93.057098 15652.009766 94.065002 91721.328125 95.049004 105325.46875 98.999496 804004.6875 105.044502 17366.550781 106.065002 44463.53125 125.015198 6194075.5 126.0186 21801.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013937538 PEPMASS=282.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pendimethalin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O INCHI=InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 INCHIAUX=CHIFOSRWCNZCFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937538 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937538 SCANS=3757 52.9175 11660.349609 52.919102 6838.02002 52.919998 9110.870117 71.085197 74980.3125 80.049103 6089.97998 96.044403 3807.169922 118.052299 39563.441406 135.054993 3533.639893 149.058105 12913.830078 164.057999 4177.100098 194.055893 203126.3125 195.063995 18431.669922 212.066498 2442929.75 282.144806 3572.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013937539 PEPMASS=282.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pendimethalin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O INCHI=InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 INCHIAUX=CHIFOSRWCNZCFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937539 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937539 SCANS=3758 41.038399 53125.660156 43.0541 64365.78125 71.085297 61950.871094 78.0336 39728.050781 80.049202 57307.871094 91.041496 119185.820312 108.044296 34089.738281 118.052399 239732.34375 119.060204 71858.867188 135.055206 34392.589844 147.055206 60294.949219 148.063004 93919.710938 149.058197 84140.9375 164.057907 37495.179688 177.052994 55483.328125 178.061005 60371.449219 194.055893 436410.0 195.063599 95216.84375 212.066498 504855.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013937540 PEPMASS=282.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pendimethalin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O INCHI=InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 INCHIAUX=CHIFOSRWCNZCFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937540 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937540 SCANS=3759 41.038399 70027.257812 43.0177 10522.459961 43.0541 39759.378906 50.014999 10163.780273 51.0228 40170.160156 52.017899 8303.530273 53.038399 39392.398438 55.0541 3623.090088 63.0228 25115.099609 64.017998 4472.839844 64.030602 12963.259766 65.026001 4054.090088 65.038399 115908.203125 66.033699 21654.679688 66.046204 18628.689453 67.041603 12731.009766 76.018204 7439.600098 76.030701 3960.590088 77.026001 9384.089844 77.038399 30569.109375 78.033699 47998.140625 79.041603 8846.650391 79.0541 7724.72998 80.049301 40076.121094 89.038399 25087.380859 90.033798 14182.959961 90.046204 8570.44043 91.041496 83456.429688 91.0541 22294.859375 92.036697 4920.950195 92.049301 77500.382812 93.044601 8631.879883 93.057198 18222.609375 95.049004 34671.769531 96.044296 15114.879883 102.033798 3748.620117 103.029297 4522.589844 103.041603 39018.710938 104.037102 8410.780273 104.0494 24250.400391 105.044601 58843.660156 106.0653 5074.930176 109.051903 4301.419922 110.060097 12839.839844 117.044601 16601.619141 117.057602 5261.959961 118.052498 40586.96875 118.064796 13517.480469 119.060303 106057.03125 120.019096 5169.899902 120.044403 17531.960938 120.067802 12996.339844 121.039597 6527.939941 126.055099 4357.97998 129.0448 19340.939453 130.039993 7994.899902 130.0522 8514.580078 131.049606 3757.810059 131.060501 20230.279297 132.055801 6862.009766 135.055099 5724.129883 147.055496 28762.710938 147.663406 4679.080078 147.672104 25197.669922 147.679596 8695.919922 147.694199 21368.199219 147.702805 24417.910156 147.712402 10824.450195 148.063202 71109.84375 149.058594 12128.530273 160.0504 5860.680176 164.058304 5741.939941 176.045303 4201.149902 177.053299 13143.950195 178.061295 21301.820312 194.056305 15385.519531 195.064407 5420.720215 END IONS BEGIN IONS TITLE=CCMSLIB00013937541 PEPMASS=282.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pendimethalin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O INCHI=InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 INCHIAUX=CHIFOSRWCNZCFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937541 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937541 SCANS=3760 41.038399 67639.65625 43.017601 14083.990234 43.054001 70385.09375 51.022701 9997.730469 52.9189 12790.929688 53.0383 41719.851562 65.0383 32146.070312 66.0336 28603.470703 66.046204 17177.089844 67.041298 16177.150391 71.085197 20777.609375 78.0336 57137.128906 79.053802 10783.030273 80.049202 68063.46875 81.056999 13660.769531 91.041397 204798.75 92.036499 11611.209961 92.049103 86287.390625 93.044601 13926.69043 93.056999 20001.539062 96.044098 21087.269531 96.056801 10781.120117 103.041298 55304.640625 104.036797 13101.80957 104.049202 15390.419922 105.044403 49140.050781 106.064903 15458.910156 107.060204 15348.540039 108.043999 20498.619141 109.051804 25021.609375 117.044502 32311.820312 117.0569 11214.639648 118.052299 142120.609375 118.064201 12755.19043 119.060097 174082.765625 120.018997 11004.929688 120.044098 31432.990234 120.067902 14143.660156 121.039597 12324.44043 122.047302 14760.339844 126.054703 16754.419922 129.044403 22327.699219 130.040298 12647.280273 130.052307 27999.230469 131.048203 15927.769531 131.060196 54789.859375 132.055298 21430.189453 134.059799 13178.730469 135.055206 30353.140625 147.055099 91759.148438 148.062897 181548.640625 149.058105 58378.769531 160.0504 25768.25 164.0578 29939.759766 165.065506 18604.830078 176.045303 14233.049805 177.053207 56942.78125 178.061005 79184.601562 194.055893 87990.078125 195.063797 47613.109375 212.066605 22879.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013937542 PEPMASS=282.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pendimethalin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O INCHI=InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 INCHIAUX=CHIFOSRWCNZCFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937542 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937542 SCANS=3761 41.038399 74576.710938 43.017601 13759.5 43.054001 67742.476562 51.022701 14688.620117 53.0383 45613.261719 65.0383 97927.992188 66.033501 27814.0 66.046097 28353.199219 67.041298 19114.490234 77.025803 16665.919922 77.038399 19608.529297 78.033501 62776.269531 79.053902 17785.720703 80.049103 61385.578125 90.033401 20336.660156 91.041298 146866.609375 91.053902 21072.519531 92.049103 144542.75 93.044403 15622.480469 93.056999 30360.259766 95.048798 24684.050781 96.043999 19654.509766 103.041298 76837.507812 104.036697 15404.160156 104.049103 45057.898438 105.044403 84955.976562 110.0597 23547.939453 117.044502 31474.75 117.056801 13577.919922 118.0522 44195.550781 118.064598 18060.800781 119.060097 167667.03125 120.018898 16139.790039 120.044098 33640.011719 120.067902 37267.75 121.039398 14148.69043 129.044495 32278.349609 130.039993 13850.120117 130.0522 15321.719727 131.060104 47949.628906 132.055298 20270.849609 147.054901 42774.53125 148.062805 142564.796875 160.050705 13729.490234 178.061005 27405.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013937543 PEPMASS=282.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pendimethalin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O INCHI=InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 INCHIAUX=CHIFOSRWCNZCFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937543 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937543 SCANS=3762 41.025799 7987.819824 41.038399 77967.820312 43.0177 13271.070312 43.054001 52873.199219 51.022701 26242.849609 52.018101 7481.97998 52.917599 11752.200195 52.9188 8675.30957 52.9198 7335.350098 53.0383 45718.058594 63.022701 20140.789062 64.030502 19744.060547 65.025803 6319.459961 65.0383 157301.84375 66.0336 26390.740234 66.046097 33293.5 67.041298 15299.459961 76.017899 6666.819824 76.030602 7827.109863 77.025803 9991.169922 77.0383 36658.261719 78.033501 61833.261719 79.041298 8777.69043 79.054001 15369.049805 80.049202 46116.21875 81.033401 7101.310059 89.0383 18209.689453 90.033501 22885.630859 90.046303 16913.349609 91.041298 74559.257812 91.053902 37049.140625 92.049202 136798.21875 93.044502 14538.230469 93.056999 27922.529297 94.065102 12180.160156 95.048798 49472.871094 96.044098 19234.019531 103.028999 9400.040039 103.041298 62510.570312 104.036598 9419.370117 104.049202 54661.019531 105.044403 91848.46875 106.064796 9890.620117 110.0597 16913.199219 116.049103 14258.259766 117.044403 17917.970703 117.057198 11618.629883 118.0522 24864.369141 118.064903 24364.789062 119.060097 140283.796875 120.018898 12444.620117 120.044197 20449.199219 120.067902 33649.238281 121.039398 10405.450195 129.044403 31805.359375 130.039795 10862.629883 131.060104 21049.009766 132.055298 8748.549805 135.054794 5980.080078 147.055099 23259.910156 148.062897 61914.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013937544 PEPMASS=282.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pendimethalin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O INCHI=InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 INCHIAUX=CHIFOSRWCNZCFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937544 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937544 SCANS=3763 41.038399 68768.328125 43.054001 41212.488281 51.022701 40356.988281 52.018002 14258.660156 52.917301 15683.629883 52.919701 15118.860352 53.0383 35850.550781 63.022701 33102.730469 64.030502 16115.69043 65.0383 185383.8125 66.033501 25240.810547 66.046204 31896.550781 67.041496 13786.950195 76.030403 15123.160156 77.0383 50974.699219 78.0336 54777.980469 80.049202 35850.410156 89.0383 34393.308594 90.033501 21619.449219 91.041397 31130.189453 91.054001 40106.28125 92.049202 87020.671875 93.056999 23899.419922 95.048897 60806.609375 96.044098 16970.509766 103.041496 37356.800781 104.049202 42107.980469 105.044502 77301.609375 116.0494 13208.410156 118.064697 24773.939453 119.060204 99778.796875 129.044495 17997.779297 147.055206 13895.860352 148.062897 19448.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937545 PEPMASS=435.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyroxsulam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(NS(=O)(=O)C3=C(OC)N=CC=C3C(F)(F)F)=NN2C(OC)=C1 INCHI=InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) INCHIAUX=GLBLPMUBLHYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937545 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937545 SCANS=3764 52.917301 11507.769531 52.918499 2872.820068 52.919701 18914.410156 154.677704 4463.680176 194.067001 3507.98999 195.075104 91951.859375 435.069794 141294.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013937546 PEPMASS=435.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyroxsulam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(NS(=O)(=O)C3=C(OC)N=CC=C3C(F)(F)F)=NN2C(OC)=C1 INCHI=InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) INCHIAUX=GLBLPMUBLHYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937546 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937546 SCANS=3765 52.917099 7431.410156 52.919498 6926.410156 148.036697 37208.320312 164.031906 12617.879883 166.072403 33715.441406 178.047501 24344.550781 194.067307 138151.59375 195.075104 1515151.0 196.078705 10086.950195 239.994095 8824.19043 258.029602 42508.339844 435.070312 27020.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013937547 PEPMASS=435.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyroxsulam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(NS(=O)(=O)C3=C(OC)N=CC=C3C(F)(F)F)=NN2C(OC)=C1 INCHI=InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) INCHIAUX=GLBLPMUBLHYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937547 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937547 SCANS=3766 43.0289 31318.099609 57.044498 38269.921875 67.028801 27151.560547 81.044502 22622.630859 82.028397 25120.289062 82.039703 182374.4375 85.039398 37834.691406 96.055397 27410.910156 113.034302 32100.189453 123.042503 39115.96875 124.0504 153315.875 124.061501 39609.230469 136.061707 36751.210938 138.077301 52527.921875 148.037003 35992.460938 152.045303 39360.449219 164.056595 24268.800781 165.064407 41860.109375 166.072296 130891.4375 194.067307 281108.5625 195.075104 644250.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937548 PEPMASS=435.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyroxsulam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(NS(=O)(=O)C3=C(OC)N=CC=C3C(F)(F)F)=NN2C(OC)=C1 INCHI=InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) INCHIAUX=GLBLPMUBLHYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937548 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937548 SCANS=3767 82.039902 14513.669922 123.042603 31846.839844 124.050499 88184.25 125.058296 20103.480469 136.061905 12399.639648 138.077393 24782.539062 148.037003 68537.242188 152.045502 34111.761719 153.053299 32416.009766 157.060898 24750.939453 164.031906 36154.390625 165.064606 53269.25 166.072403 201638.28125 178.048004 26848.490234 179.056503 16479.519531 180.052002 18877.380859 194.067505 415990.96875 195.075302 1514471.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937549 PEPMASS=435.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyroxsulam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(NS(=O)(=O)C3=C(OC)N=CC=C3C(F)(F)F)=NN2C(OC)=C1 INCHI=InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) INCHIAUX=GLBLPMUBLHYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937549 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937549 SCANS=3768 82.039803 103329.320312 123.042603 85542.40625 124.050499 265179.25 136.061707 56054.398438 138.077301 90776.421875 148.037003 42258.929688 152.045395 80932.570312 164.031799 34441.761719 164.056595 36263.320312 165.064499 80198.226562 166.072296 273585.53125 194.0672 586560.4375 195.075104 462565.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013937550 PEPMASS=435.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyroxsulam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(NS(=O)(=O)C3=C(OC)N=CC=C3C(F)(F)F)=NN2C(OC)=C1 INCHI=InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) INCHIAUX=GLBLPMUBLHYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937550 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937550 SCANS=3769 43.0289 30412.509766 55.0289 32936.058594 57.044498 40058.878906 67.028801 34039.839844 68.036598 18618.080078 81.044502 25770.539062 82.028397 31375.810547 82.039703 272952.5 85.039398 59065.609375 95.0476 24060.0 96.055397 47435.011719 109.039398 25251.419922 113.034401 78246.867188 123.042503 78839.578125 124.0504 301519.65625 124.061401 56201.941406 136.0616 78535.15625 138.077301 109670.773438 142.072205 19744.039062 148.037201 21924.810547 149.0457 26190.449219 152.045303 69527.140625 164.056595 49417.160156 165.064499 54128.460938 166.072205 161239.515625 177.040604 18054.699219 179.056305 19866.259766 194.0672 363843.125 195.074905 71095.367188 END IONS BEGIN IONS TITLE=CCMSLIB00013937551 PEPMASS=435.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyroxsulam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(NS(=O)(=O)C3=C(OC)N=CC=C3C(F)(F)F)=NN2C(OC)=C1 INCHI=InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) INCHIAUX=GLBLPMUBLHYFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937551 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937551 SCANS=3770 43.0289 50250.371094 55.0289 48367.328125 57.044498 69945.960938 67.028801 50779.558594 68.036598 26197.220703 68.996803 23612.130859 69.044403 21302.849609 81.044502 45588.941406 82.028503 51283.589844 82.039703 359125.46875 85.039398 69497.710938 96.055397 51203.46875 109.039398 27094.470703 113.034401 80789.8125 123.042603 42772.75 124.0504 210262.09375 124.061501 70245.40625 136.061707 64081.359375 138.077194 84028.96875 142.072205 31597.880859 152.045197 33223.558594 164.056503 40388.308594 165.064301 21668.119141 166.072205 59498.359375 194.0672 126105.992188 END IONS BEGIN IONS TITLE=CCMSLIB00013937552 PEPMASS=200.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrimethanil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) INCHIAUX=ZLIBICFPKPWGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937552 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937552 SCANS=3771 42.034199 5072.850098 52.917702 3821.48999 52.9189 7728.089844 52.919498 3056.870117 77.039299 7588.040039 82.0653 9703.889648 107.060402 17402.230469 125.070602 3391.47998 183.092697 6350.919922 184.088104 15754.019531 198.1026 6341.919922 199.110596 8178.029785 199.423599 8441.799805 200.118393 15072001.0 200.816895 9747.790039 201.121307 101440.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013937553 PEPMASS=200.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrimethanil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) INCHIAUX=ZLIBICFPKPWGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937553 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937553 SCANS=3772 82.065002 406401.25 107.060303 586418.375 125.0709 228396.90625 143.060394 103312.632812 183.091797 319823.4375 200.118301 11218567.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937554 PEPMASS=200.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyrimethanil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) INCHIAUX=ZLIBICFPKPWGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937554 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937554 SCANS=3773 42.033699 755449.8125 50.014999 88740.070312 51.0228 419922.71875 53.038502 277972.15625 65.038399 296462.0625 66.033699 143533.8125 67.0289 323291.40625 67.041496 230624.28125 77.038399 298230.0625 80.049301 422600.8125 82.065002 603084.5 83.060303 67610.992188 92.0494 177911.09375 93.057198 156565.203125 95.049004 402005.875 105.044701 82067.820312 107.060303 545076.125 115.054199 108794.703125 118.065102 63327.828125 119.060303 140616.015625 125.0709 154261.265625 140.0495 132496.578125 141.057297 68308.828125 142.065094 72417.328125 143.060394 140259.71875 168.068298 281784.65625 181.076096 182882.359375 182.083893 240400.1875 183.091705 228994.703125 200.118301 325562.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013937555 PEPMASS=200.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrimethanil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) INCHIAUX=ZLIBICFPKPWGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937555 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937555 SCANS=3774 42.033798 301344.46875 66.033699 176014.3125 80.0494 515264.21875 82.065002 1631263.5 83.060303 152183.984375 92.0494 139770.09375 93.057198 120924.617188 107.060303 2076223.25 118.065102 212835.40625 119.060402 250704.84375 125.070999 680277.5 142.065201 187365.625 143.060501 381448.40625 159.091797 175856.453125 168.068298 402819.15625 182.084 433540.875 183.091797 1046526.0625 200.118393 3714988.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937556 PEPMASS=200.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrimethanil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) INCHIAUX=ZLIBICFPKPWGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937556 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937556 SCANS=3775 42.033798 733963.625 53.038502 312826.90625 55.054199 62878.871094 65.038498 243792.734375 66.033798 284398.4375 67.028999 264354.6875 67.041603 253577.6875 77.038498 263839.84375 80.0494 910178.625 82.065102 1308717.0 83.060303 159832.5 91.054199 76814.023438 92.0495 330882.25 93.057297 248912.515625 95.049103 354917.15625 105.0448 74424.492188 107.060402 1099149.625 115.054298 163956.078125 116.0495 51052.421875 117.057404 66487.539062 118.052696 97716.46875 118.065201 148845.71875 119.060402 321459.1875 125.070999 279413.46875 129.070099 63199.261719 131.060501 86759.398438 140.049606 67077.710938 141.057404 85166.242188 142.065308 159209.1875 143.060501 280168.25 143.073105 77285.203125 156.0681 52934.46875 156.0811 83439.609375 159.091797 81905.601562 166.065399 63368.941406 167.073196 84114.398438 168.068405 731742.875 181.076202 259318.65625 182.084106 663084.875 183.091797 434655.3125 200.1185 387027.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013937557 PEPMASS=200.118 CHARGE=1 MSLEVEL=2 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PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) INCHIAUX=FZXISNSWEXTPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937559 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937559 SCANS=3778 43.029499 2718.879883 52.917599 7483.390137 52.919102 9344.5 52.919998 2978.040039 57.070099 6003.089844 79.005798 12522.969727 96.055603 9955.709961 132.032394 11680.360352 146.022903 12867.820312 174.054199 4583427.0 175.056793 11334.580078 230.116699 3637663.5 231.120102 8792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013937560 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbuthylazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) INCHIAUX=FZXISNSWEXTPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937560 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937560 SCANS=3779 79.0056 324015.90625 96.055496 334418.46875 104.0009 109166.820312 132.032303 367874.5 146.022797 289887.84375 174.054199 6698877.0 230.117004 157405.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013937561 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Terbuthylazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) INCHIAUX=FZXISNSWEXTPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937561 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937561 SCANS=3780 43.0289 601184.8125 57.069599 59710.121094 61.979 421522.15625 68.024101 1114110.75 71.060097 179742.25 79.005501 483136.6875 96.055397 436660.65625 104.000801 678778.5 110.045898 60464.019531 132.032303 277318.625 138.077393 69884.617188 146.022797 197789.953125 174.054199 323565.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013937562 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbuthylazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1 INCHI=InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) INCHIAUX=FZXISNSWEXTPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937562 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937562 SCANS=3781 41.038399 12924.200195 43.0289 110213.898438 52.917801 5406.529785 52.9184 11004.820312 57.069698 132404.515625 61.979099 29151.119141 68.024101 544922.125 71.060204 262964.53125 79.005501 975327.0 90.0103 40584.761719 96.055496 1257292.125 104.0009 843115.1875 107.037201 5444.25 110.045998 133162.1875 128.056702 14663.179688 132.032303 983602.625 138.077393 269657.90625 146.022797 702711.5 174.054199 2343546.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937563 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbuthylazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1 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MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Napropamide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C(=O)C(C)OC1=C2C=CC=CC2=CC=C1 INCHI=InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 INCHIAUX=WXZVAROIGSFCFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937579 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937579 SCANS=3798 44.013 105474.46875 44.0494 640322.5625 55.0177 58912.960938 57.033401 209468.921875 58.064999 820207.375 72.044296 50493.398438 72.080597 200942.765625 74.096298 31575.150391 91.0541 33176.871094 100.0756 25615.460938 100.112 51325.988281 115.054199 160203.796875 116.062103 28170.550781 127.054199 118731.820312 128.062103 626560.0 141.069794 26206.939453 145.064896 77787.257812 152.062195 298074.25 153.069901 34977.359375 155.060501 38636.96875 169.064896 24315.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013937580 PEPMASS=308.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 INCHIAUX=PXMNMQRDXWABCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937580 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937580 SCANS=3799 52.918201 16401.769531 70.028503 60629.429688 70.039597 960486.375 70.044098 23277.089844 70.046303 17948.25 70.064796 55591.320312 308.000885 19139.119141 308.152496 897874.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013937581 PEPMASS=308.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 INCHIAUX=PXMNMQRDXWABCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937581 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937581 SCANS=3800 41.038502 14372.94043 42.033798 11595.509766 43.054199 11691.490234 52.918598 9831.320312 56.0494 14675.620117 57.069801 33159.808594 59.049 15555.379883 70.028702 72787.03125 70.039902 3067260.75 70.065002 101070.070312 83.085503 15278.280273 125.015503 136937.5 139.031097 30685.330078 151.031296 88308.09375 165.046906 24845.490234 194.917206 9686.019531 308.153687 63441.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013937582 PEPMASS=308.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tebuconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 INCHIAUX=PXMNMQRDXWABCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937582 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937582 SCANS=3801 41.038502 21372.949219 43.0289 95911.070312 56.0494 18887.619141 57.069698 25670.779297 59.048901 47447.410156 70.028603 22660.710938 70.039803 2164826.5 70.065002 40934.210938 89.038399 62704.269531 90.046204 19143.699219 98.999397 31184.230469 115.0541 82855.929688 116.061897 54222.0 125.015198 276993.375 147.671204 24087.720703 147.694504 16238.519531 147.702606 27310.25 151.030899 37389.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013937583 PEPMASS=308.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 INCHIAUX=PXMNMQRDXWABCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937583 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937583 SCANS=3802 41.038399 20161.669922 42.0336 14075.360352 43.0289 17296.060547 43.054001 11118.5 52.918201 9503.009766 52.919399 11637.589844 55.054001 11812.820312 56.049198 25575.330078 57.069599 46583.320312 59.048901 46255.179688 70.028503 51629.898438 70.039703 2901950.0 70.064796 72456.960938 83.085297 19784.550781 115.054001 22761.640625 116.061897 22746.019531 125.015099 295847.78125 139.030701 28820.089844 151.030701 114893.453125 165.046402 24267.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013937584 PEPMASS=308.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 INCHIAUX=PXMNMQRDXWABCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937584 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937584 SCANS=3803 41.038399 21128.339844 43.0289 34550.730469 56.049301 25654.689453 57.069698 41730.820312 59.049 62726.839844 70.028503 30515.980469 70.039803 2641061.5 70.064903 51846.660156 115.0541 50573.761719 116.061897 75636.320312 125.015198 388099.46875 130.077698 21397.919922 151.030807 55279.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013937585 PEPMASS=308.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 INCHIAUX=PXMNMQRDXWABCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937585 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937585 SCANS=3804 41.038399 21875.539062 42.0336 16042.94043 43.0289 58488.078125 52.9175 11015.269531 52.919701 11375.889648 55.0541 15361.509766 56.049198 19765.539062 57.069698 26725.800781 59.048901 63015.890625 70.028503 16509.339844 70.039803 2254250.0 70.064796 35767.691406 89.038399 23110.410156 103.054001 22806.740234 115.0541 68816.820312 116.061897 109046.007812 125.015099 398610.15625 129.069702 15101.0 130.077698 14136.530273 151.030807 11400.30957 166.921494 20748.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013937586 PEPMASS=308.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 INCHIAUX=PXMNMQRDXWABCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937586 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937586 SCANS=3805 41.038502 22586.400391 42.033798 15390.0 43.0289 90677.34375 52.917702 10999.55957 55.054001 13178.900391 56.0494 17686.580078 57.069698 14229.139648 59.048901 56909.769531 70.039703 2067146.0 70.065002 23470.339844 89.0383 65086.898438 90.046097 18339.869141 98.999298 32559.349609 103.054001 23109.230469 115.054001 99534.523438 116.061798 97566.65625 125.015099 349506.90625 129.069595 14706.740234 166.921906 11882.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013937587 PEPMASS=252.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prosulfocarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCC)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 INCHIAUX=NQLVQOSNDJXLKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937587 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937587 SCANS=3806 41.038399 28599.509766 43.054199 28585.320312 52.9179 9474.580078 52.9189 15360.639648 65.038498 6387.669922 86.0597 624309.25 91.053902 6118929.0 92.057098 7120.870117 100.111702 22920.679688 128.106705 1687272.125 144.084503 9106.469727 192.174698 24384.820312 252.1418 1944453.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937588 PEPMASS=252.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prosulfocarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCC)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 INCHIAUX=NQLVQOSNDJXLKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937588 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937588 SCANS=3807 41.038502 136984.6875 43.0541 232820.765625 65.038498 37639.710938 86.059898 102533.4375 89.038696 7968.589844 90.839798 7401.379883 91.0541 9121818.0 91.269096 9025.240234 92.057503 14956.150391 100.111801 10656.299805 128.106995 168313.78125 252.1418 12244.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013937589 PEPMASS=252.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Prosulfocarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCC)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 INCHIAUX=NQLVQOSNDJXLKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937589 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937589 SCANS=3808 41.038399 86061.78125 43.0541 33057.769531 50.014999 21242.890625 51.0228 64861.179688 62.0149 18507.970703 63.022701 108696.59375 65.038399 1422834.125 65.044403 13248.780273 89.038597 11657.459961 91.054001 6024551.0 92.057503 7449.620117 147.667297 16988.759766 147.676804 24950.119141 147.698395 28706.189453 147.708603 18946.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013937590 PEPMASS=252.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prosulfocarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCC)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 INCHIAUX=NQLVQOSNDJXLKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937590 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937590 SCANS=3809 41.038502 110210.328125 43.0541 113484.09375 52.918201 9065.860352 52.919102 8534.169922 65.038498 130338.273438 90.0466 9108.360352 91.054199 9622577.0 92.057602 12827.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013937591 PEPMASS=252.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prosulfocarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCC)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 INCHIAUX=NQLVQOSNDJXLKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937591 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937591 SCANS=3810 41.038399 84692.03125 43.0541 64549.96875 50.015099 1760.27002 51.022999 8287.469727 52.917198 1617.719971 52.918301 14010.969727 52.919399 6800.450195 63.0228 14510.830078 65.038399 432276.40625 65.044403 1801.900024 89.038597 5668.490234 90.0466 5427.25 90.838997 3066.719971 90.840797 2647.959961 91.0541 9390955.0 91.268402 5758.47998 91.2705 1706.400024 91.273903 1128.47998 92.057503 13869.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013937592 PEPMASS=252.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prosulfocarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCC)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 INCHIAUX=NQLVQOSNDJXLKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937592 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937592 SCANS=3811 41.038399 72415.0 43.0541 36117.101562 50.015099 3675.610107 51.0229 14166.179688 52.9174 1757.099976 52.918701 12502.400391 52.919399 7870.419922 63.022701 33873.519531 65.0383 1153793.75 65.044403 2428.469971 89.038597 8763.69043 90.0467 5881.72998 90.840103 6382.589844 91.054001 8138456.0 91.268799 6177.919922 92.057404 10659.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013937593 PEPMASS=252.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prosulfocarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCC)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 INCHIAUX=NQLVQOSNDJXLKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937593 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937593 SCANS=3812 41.038399 83410.382812 43.0541 20120.400391 50.014999 9306.929688 51.022701 36659.730469 52.9174 9487.570312 52.919601 15456.450195 62.014999 6103.700195 63.0196 1837.910034 63.022701 85757.492188 64.030701 2226.189941 65.0383 2152110.0 65.044403 16377.80957 66.041603 1978.040039 89.038399 11821.040039 90.046501 5353.569824 90.840401 4692.200195 91.054001 6015352.5 91.268501 5441.089844 92.057503 5322.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013937594 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetraconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 INCHIAUX=LQDARGUHUSPFNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937594 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937594 SCANS=3813 40.961102 3515.719971 52.917599 12775.230469 52.919201 6975.759766 52.920101 6915.77002 70.039703 225011.84375 129.054001 5208.660156 158.976105 143977.265625 184.992004 8207.419922 204.998001 5311.200195 372.0289 220745.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013937595 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetraconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 INCHIAUX=LQDARGUHUSPFNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937595 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937595 SCANS=3814 40.961102 6533.959961 52.918701 13401.620117 70.039703 976442.9375 149.015198 15193.349609 150.022995 26445.509766 158.976303 1176978.5 176.966797 15824.049805 184.992004 67848.859375 204.998306 35575.601562 372.03009 23130.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013937596 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tetraconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 INCHIAUX=LQDARGUHUSPFNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937596 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937596 SCANS=3815 43.0289 25777.990234 51.003899 15191.700195 70.039703 550875.375 72.983704 22871.119141 89.0383 130781.0 98.999397 73068.75 115.0541 107794.179688 122.999496 230944.8125 124.007301 74491.53125 132.960495 34635.179688 147.674103 20624.230469 147.696198 21510.349609 147.705902 20641.0 149.015198 36529.96875 150.022995 53267.699219 158.976303 1142994.0 176.966995 13758.599609 184.991699 13080.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013937597 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetraconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 INCHIAUX=LQDARGUHUSPFNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937597 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937597 SCANS=3816 40.961102 4828.52002 43.0289 7320.149902 52.917198 5891.069824 52.917702 6401.310059 52.9188 6091.049805 52.9198 6688.740234 70.039703 796059.0 115.053902 9264.839844 149.015198 51349.539062 150.022995 111342.351562 154.677505 4573.490234 158.976303 1647575.5 176.966797 22539.25 184.992004 40707.761719 204.998306 5542.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013937598 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetraconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 INCHIAUX=LQDARGUHUSPFNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937598 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937598 SCANS=3817 40.960999 5738.620117 43.0289 16012.169922 52.917301 7286.779785 52.917999 4444.919922 52.918701 5675.649902 52.919201 4614.790039 52.9198 5339.299805 70.039703 619677.625 115.0541 73418.742188 122.999496 43922.269531 124.007401 9021.530273 149.015305 51145.851562 150.022995 108078.382812 158.976303 1715257.75 176.967194 18726.880859 184.992401 5825.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013937599 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetraconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 INCHIAUX=LQDARGUHUSPFNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937599 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937599 SCANS=3818 43.0289 18745.320312 51.003899 10162.429688 70.039703 515095.96875 89.0383 23276.929688 98.999298 29882.599609 115.0541 147355.4375 122.999496 190670.796875 124.007301 58942.980469 132.960495 22812.820312 149.015198 45841.839844 150.023102 48976.730469 158.976303 1498161.75 176.966797 19887.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013937600 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetraconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 INCHIAUX=LQDARGUHUSPFNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937600 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937600 SCANS=3819 40.961201 4358.549805 43.0289 29743.029297 51.003899 16195.129883 52.917702 8148.939941 52.9189 7739.02002 52.919601 8243.839844 70.039703 428430.71875 72.983803 12021.900391 89.033096 3514.360107 89.0383 106168.59375 96.983803 4901.089844 98.999397 94232.820312 115.0541 187117.34375 122.999496 409414.84375 124.007301 140764.40625 125.0158 2308.550049 132.960495 49444.089844 149.015198 37420.410156 150.022903 10256.290039 154.677795 2276.77002 158.976303 1001930.0 176.967102 11456.80957 END IONS BEGIN IONS TITLE=CCMSLIB00013937601 PEPMASS=336.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zoxamide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl INCHI=InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) INCHIAUX=SOUGWDPPRBKJEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937601 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937601 SCANS=3820 52.9175 9967.049805 52.918301 2921.0 52.919498 5393.890137 52.919998 8585.549805 56.049301 5542.779785 69.069801 15963.410156 96.080803 23505.720703 97.064697 22363.75 132.057404 308164.34375 133.041397 59779.511719 186.9711 1236990.5 187.974792 2569.969971 203.997696 196457.71875 318.020691 6604.279785 336.031891 347160.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013937602 PEPMASS=336.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zoxamide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl INCHI=InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) INCHIAUX=SOUGWDPPRBKJEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937602 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937602 SCANS=3821 52.919201 9171.44043 69.069603 49586.011719 79.054001 8754.370117 96.080498 23765.570312 97.064598 65463.078125 132.057297 129751.046875 133.041306 62962.941406 158.976593 11188.44043 160.992004 9497.950195 186.9711 2903491.25 203.997696 194154.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013937603 PEPMASS=336.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Zoxamide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl INCHI=InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) INCHIAUX=SOUGWDPPRBKJEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937603 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937603 SCANS=3822 52.9174 17289.050781 52.9198 13256.349609 72.983704 24858.449219 89.0382 98877.65625 96.983597 12483.040039 98.999298 40148.851562 122.999298 146955.75 124.007202 44620.410156 132.960297 26015.310547 154.678802 8909.589844 158.975998 209238.0 186.970993 249409.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013937604 PEPMASS=336.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zoxamide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl INCHI=InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) INCHIAUX=SOUGWDPPRBKJEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937604 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937604 SCANS=3823 44.012901 17866.960938 69.069603 45431.75 79.054001 20762.439453 97.064499 40287.03125 132.057297 24080.179688 158.976196 249498.609375 160.991806 27484.359375 176.986893 42703.890625 186.9711 2638768.0 203.997803 62124.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013937605 PEPMASS=336.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zoxamide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl INCHI=InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) INCHIAUX=SOUGWDPPRBKJEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937605 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937605 SCANS=3824 44.012901 27147.880859 69.069603 31594.140625 79.054001 25725.75 98.999603 18880.490234 122.999603 182352.5625 124.0075 33756.148438 132.960693 15285.900391 158.976395 1336129.875 160.992203 19723.060547 176.987 98893.367188 186.971405 1289496.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937606 PEPMASS=336.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zoxamide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl INCHI=InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) INCHIAUX=SOUGWDPPRBKJEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937606 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937606 SCANS=3825 43.0177 8833.299805 44.013 25623.529297 52.917801 14271.75 69.069702 13486.129883 79.054001 14470.379883 89.038399 71755.960938 98.999397 111432.742188 122.999496 717630.875 124.007401 203687.390625 125.015404 10739.070312 132.960602 85161.46875 147.703506 9123.830078 158.976303 1895090.375 176.987 55683.121094 186.971298 303309.3125 186.985794 38892.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013937607 PEPMASS=336.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Zoxamide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl INCHI=InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) INCHIAUX=SOUGWDPPRBKJEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937607 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937607 SCANS=3826 44.012901 19460.220703 48.983799 10094.419922 52.918701 9581.080078 72.983803 34780.058594 88.030502 8834.269531 89.038399 218286.390625 96.983704 22002.109375 98.999397 187526.765625 122.999496 845406.375 124.007301 283181.5 132.960602 120922.960938 158.976303 879944.0 186.970596 24123.269531 186.984695 12269.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013937608 PEPMASS=388.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraclostrobin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1 INCHI=InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 INCHIAUX=HZRSNVGNWUDEFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937608 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937608 SCANS=3827 45.033401 39228.511719 118.065002 115118.289062 132.044495 94603.320312 133.0522 77136.96875 134.059998 218029.390625 149.047195 392075.3125 162.054993 694329.875 163.062897 1458842.625 164.070602 2647554.25 166.086197 61357.789062 194.081299 3698724.5 216.065506 24646.029297 296.058899 482106.9375 324.053589 53913.941406 356.080292 21532.720703 END IONS BEGIN IONS TITLE=CCMSLIB00013937609 PEPMASS=388.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraclostrobin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1 INCHI=InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 INCHIAUX=HZRSNVGNWUDEFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937609 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937609 SCANS=3828 45.033401 108969.976562 104.0495 55934.921875 105.057297 47633.359375 106.065102 46105.53125 118.065102 158373.6875 119.036598 103882.609375 120.044403 37464.050781 132.044403 288425.625 133.052307 406996.5 134.060104 435738.625 146.060104 90367.390625 149.047195 1097070.125 162.055099 643815.625 163.062897 3496620.75 164.070602 1602088.75 166.086304 64880.128906 174.054993 42288.140625 179.057693 47665.5 194.081299 367480.34375 296.058899 138834.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013937610 PEPMASS=388.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyraclostrobin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1 INCHI=InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 INCHIAUX=HZRSNVGNWUDEFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937610 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937610 SCANS=3829 65.0383 95150.367188 77.038399 242196.40625 78.0336 60962.46875 78.046204 122836.53125 91.041397 117835.90625 91.054001 220735.546875 92.049202 95697.226562 95.048897 167597.25 104.049301 1186330.375 105.057098 792709.75 106.028603 150606.03125 106.065002 172471.6875 117.057198 65211.859375 118.065002 126136.390625 119.036499 377235.25 120.044296 641125.875 121.064697 138497.859375 123.067703 65113.5 130.028702 105684.539062 132.044296 639802.3125 133.0522 812956.25 134.023605 108298.171875 134.059998 165474.890625 146.060104 61735.730469 148.039307 67020.226562 149.047195 705246.6875 162.054993 301209.75 163.062897 1140549.25 164.070496 142751.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013937611 PEPMASS=388.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraclostrobin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1 INCHI=InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 INCHIAUX=HZRSNVGNWUDEFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937611 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937611 SCANS=3830 45.033298 83611.929688 91.054001 99330.28125 104.049301 181547.296875 105.057098 399895.0625 106.065002 122087.617188 107.0728 46680.710938 109.064598 40895.53125 116.0494 47562.671875 117.057198 60089.371094 118.065002 141986.125 119.036499 318618.375 120.044296 210896.953125 121.064598 59696.148438 123.067802 56073.511719 130.028702 53034.398438 132.044403 578336.75 133.0522 1533578.125 134.059906 328628.375 146.060104 119422.382812 149.047104 1512438.75 162.055099 418724.28125 163.062897 2964859.25 164.070496 316197.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013937612 PEPMASS=388.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraclostrobin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1 INCHI=InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 INCHIAUX=HZRSNVGNWUDEFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937612 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937612 SCANS=3831 91.054001 176117.203125 104.049301 539356.25 105.057098 1424300.625 106.065002 193451.109375 118.065002 144536.234375 119.0364 507567.09375 120.044197 686045.75 121.064598 193676.296875 123.067703 132640.953125 130.028702 88633.0 132.044296 784844.4375 133.052094 1796610.25 134.059906 186444.765625 146.059998 80808.65625 148.039307 96992.789062 149.047104 1153990.25 162.054993 359751.25 163.062805 1118560.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937613 PEPMASS=388.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraclostrobin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1 INCHI=InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 INCHIAUX=HZRSNVGNWUDEFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937613 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937613 SCANS=3832 77.0383 109490.546875 78.046097 80914.71875 91.054001 227558.265625 95.048897 120894.976562 104.049301 1315853.5 105.057098 1804010.75 106.028603 71330.09375 106.064903 242903.65625 117.057198 75863.3125 118.065002 158909.390625 119.0364 570363.5 120.044197 1147857.25 121.064598 269206.15625 123.067703 88505.492188 130.028702 120285.570312 132.044296 883302.5625 133.052094 842940.125 134.023605 201796.75 134.059906 119612.109375 148.039307 162917.453125 149.047104 548389.0 162.054993 372934.71875 163.062805 244843.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013937614 PEPMASS=388.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraclostrobin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1 INCHI=InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 INCHIAUX=HZRSNVGNWUDEFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937614 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937614 SCANS=3833 65.0383 96661.351562 77.0383 222179.0625 78.046097 166482.5 91.041397 153106.484375 91.054001 275138.25 92.049202 134468.375 95.048897 249271.28125 104.049301 2033047.875 105.057098 1157912.75 106.028603 219645.203125 106.065002 230209.859375 117.057098 72228.21875 118.065002 138062.40625 119.0364 484229.59375 120.044197 1145813.0 121.064697 234255.09375 130.028702 166784.453125 132.044296 818989.875 133.052094 235816.8125 134.023605 257741.078125 134.059998 74134.1875 148.039307 120375.4375 149.047104 162563.421875 162.054993 286973.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937615 PEPMASS=308.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinoxyfen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 INCHI=InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H INCHIAUX=WRPIRSINYZBGPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937615 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937615 SCANS=3834 41.038502 3186.26001 52.916801 3113.810059 52.9179 10488.509766 52.919201 18425.539062 86.059799 58187.550781 128.106796 20645.169922 146.915695 9796.950195 265.956207 11075.299805 308.004089 2301823.25 309.007812 7576.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013937616 PEPMASS=308.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinoxyfen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 INCHI=InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H INCHIAUX=WRPIRSINYZBGPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937616 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937616 SCANS=3835 43.0541 34949.71875 86.059799 54088.570312 146.915604 77428.796875 196.979294 104487.273438 213.9823 27496.150391 272.027588 69715.929688 308.004211 1399811.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937617 PEPMASS=308.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Quinoxyfen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 INCHI=InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H INCHIAUX=WRPIRSINYZBGPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937617 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937617 SCANS=3836 74.014999 192920.328125 75.022797 446204.15625 84.941704 74987.953125 89.038498 44801.441406 95.029099 121796.398438 99.022903 113161.320312 113.039703 118760.40625 114.033798 53639.859375 115.041603 131757.984375 122.999603 250760.1875 123.035202 100193.65625 126.033798 45059.480469 127.041603 130038.101562 134.999603 39358.921875 146.915497 56164.25 150.010498 123026.75 151.018295 64817.21875 162.010498 688241.5625 168.020996 58275.851562 184.979401 62354.621094 196.979294 613977.0 213.982193 271007.59375 245.040298 39811.359375 272.027496 90331.570312 308.004211 132331.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013937618 PEPMASS=308.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinoxyfen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 INCHI=InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H INCHIAUX=WRPIRSINYZBGPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937618 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937618 SCANS=3837 43.054001 18318.230469 95.029099 38806.410156 113.039803 55168.429688 123.035301 50844.988281 144.918594 16992.75 146.915695 120578.210938 150.010605 99467.242188 162.010696 38851.339844 168.021103 58027.710938 183.971603 19439.660156 196.979401 1167951.75 209.063705 16112.889648 213.982193 341232.125 237.058502 27711.519531 244.032501 75238.398438 245.040405 109881.242188 272.027496 283258.65625 280.009308 31874.339844 287.997803 16587.119141 308.004211 548288.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937619 PEPMASS=308.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinoxyfen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 INCHI=InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H INCHIAUX=WRPIRSINYZBGPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937619 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937619 SCANS=3838 75.022903 115821.820312 84.941803 51869.53125 95.029099 181058.46875 113.039703 213263.203125 122.999603 86257.671875 123.035301 180859.296875 146.915604 102270.53125 150.010605 186303.8125 162.010605 531548.1875 168.021103 92027.273438 184.979401 83308.828125 196.979401 1588132.625 209.063705 55814.570312 210.071304 39456.511719 213.982193 642293.8125 225.033997 29120.929688 237.058502 71665.898438 244.032501 61983.949219 245.040298 90248.0 272.027496 131034.757812 308.004211 48632.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013937620 PEPMASS=308.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinoxyfen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 INCHI=InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H INCHIAUX=WRPIRSINYZBGPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937620 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937620 SCANS=3839 75.022797 381113.46875 84.941803 88497.859375 95.029099 252526.8125 113.039703 256643.140625 115.041702 86639.507812 122.999603 213236.59375 123.035301 208784.984375 150.010605 188428.703125 151.018402 74862.140625 162.010605 1462362.125 168.021103 79003.3125 179.013306 83347.070312 184.979507 137654.25 196.979401 731009.4375 209.063797 69017.429688 213.9823 476153.875 237.058594 73058.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013937621 PEPMASS=308.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinoxyfen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1 INCHI=InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H INCHIAUX=WRPIRSINYZBGPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937621 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937621 SCANS=3840 74.014999 135813.296875 75.022903 668128.6875 84.941803 118848.367188 86.938797 46402.441406 89.038597 34264.441406 95.029099 200244.90625 113.039703 165380.34375 114.033897 59813.789062 115.041702 165312.03125 122.999702 317268.84375 123.035301 136355.953125 126.033897 38119.480469 127.041702 158967.125 134.999695 30514.050781 150.010605 216095.890625 151.018494 169290.90625 154.0401 43156.179688 161.002899 30816.189453 162.010605 1582690.625 168.021194 70525.578125 169.968597 68540.109375 179.013397 104236.609375 183.060699 49778.191406 184.979599 108479.9375 190.065399 40739.699219 196.979507 165174.34375 208.056 55288.308594 209.063797 53835.109375 213.982407 184156.84375 237.058807 41673.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013937622 PEPMASS=306.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimiphos methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(OP(=S)(OC)OC)=CC(C)=N1 INCHI=InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 INCHIAUX=QHOQHJPRIBSPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937622 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937622 SCANS=3841 52.9175 3956.860107 52.918499 14459.25 52.919201 7637.950195 52.919998 3552.47998 95.060303 12683.429688 108.055603 18761.710938 136.086807 12973.200195 142.992599 11742.349609 164.118103 253873.703125 196.144302 5199.759766 207.089294 13002.570312 274.076599 11294.400391 278.072296 26323.849609 306.103485 2757550.5 307.105804 11327.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013937623 PEPMASS=306.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimiphos methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(OP(=S)(OC)OC)=CC(C)=N1 INCHI=InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 INCHIAUX=QHOQHJPRIBSPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937623 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937623 SCANS=3842 67.028999 82000.5625 95.060303 404298.96875 108.055603 614202.1875 109.075996 102047.492188 123.091698 67912.632812 124.982101 102246.03125 136.086899 395890.3125 142.992599 181179.453125 164.118195 2829380.75 196.144394 73170.59375 207.089294 134608.59375 274.077515 62299.089844 278.072296 140504.6875 306.103699 658345.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937624 PEPMASS=306.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pirimiphos methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(OP(=S)(OC)OC)=CC(C)=N1 INCHI=InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 INCHIAUX=QHOQHJPRIBSPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937624 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937624 SCANS=3843 43.0289 241318.546875 44.979198 86434.429688 46.994801 117866.0 66.0336 101925.210938 67.028801 1400512.125 78.994102 149234.515625 95.060097 344711.0 108.055397 1269199.5 109.075897 115999.140625 124.981903 51674.929688 127.015404 102046.421875 136.086807 157484.109375 142.992599 232361.46875 164.118301 300282.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013937625 PEPMASS=306.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimiphos methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(OP(=S)(OC)OC)=CC(C)=N1 INCHI=InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 INCHIAUX=QHOQHJPRIBSPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937625 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937625 SCANS=3844 67.028801 721634.375 78.994102 72400.867188 95.060097 946896.6875 100.021301 62562.859375 108.055496 2846065.5 109.075798 286195.375 119.060204 38970.121094 123.091599 123653.296875 124.982002 225925.21875 127.015404 89541.9375 136.086899 538023.9375 142.992599 402508.34375 151.026703 88176.976562 164.118301 1176377.625 168.113098 63536.578125 179.058105 100473.328125 207.089493 35938.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013937626 PEPMASS=306.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimiphos methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(OP(=S)(OC)OC)=CC(C)=N1 INCHI=InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 INCHIAUX=QHOQHJPRIBSPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937626 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937626 SCANS=3845 43.0289 76900.859375 46.994801 78846.601562 67.028801 2009689.5 78.994102 202477.515625 95.060097 515449.0625 108.055397 2611796.0 109.075798 180571.296875 124.981903 188927.125 127.015297 172395.1875 136.086807 119828.429688 142.992493 330371.65625 151.026596 83165.03125 164.118195 102282.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013937627 PEPMASS=306.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimiphos methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(OP(=S)(OC)OC)=CC(C)=N1 INCHI=InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 INCHIAUX=QHOQHJPRIBSPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937627 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937627 SCANS=3846 42.0336 53949.910156 43.0289 233371.375 44.979099 66491.210938 46.994801 149320.375 66.0336 132647.734375 67.028801 2452111.25 78.994102 256972.234375 95.060097 169828.828125 108.055397 1003708.625 109.075798 80495.359375 124.981903 86038.046875 127.015297 182913.765625 142.992493 171945.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013937628 PEPMASS=306.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimiphos methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(OP(=S)(OC)OC)=CC(C)=N1 INCHI=InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 INCHIAUX=QHOQHJPRIBSPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937628 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937628 SCANS=3847 40.018101 55986.878906 42.033699 61048.519531 43.0289 392922.90625 44.979198 113057.1875 46.967999 53622.351562 46.994801 193538.65625 66.033699 198652.46875 67.0289 2059085.875 78.994202 244024.1875 95.060204 58434.039062 108.055496 267276.9375 127.015404 125468.46875 142.992706 61956.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013937629 PEPMASS=322.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriproxyfen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1 INCHI=InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 INCHIAUX=NHDHVHZZCFYRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937629 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937629 SCANS=3848 52.917198 12468.480469 52.918598 18708.289062 52.9198 14360.160156 78.033798 7004.680176 96.044296 9124885.0 97.0476 23802.220703 105.069901 24654.519531 119.049301 9956.75 133.064804 80568.65625 134.072693 245458.609375 136.075699 207679.3125 185.059799 351426.9375 199.075607 64954.460938 199.111694 18460.679688 209.096802 24141.009766 227.106705 1636420.75 228.109894 7074.669922 322.144012 594450.8125 323.145996 6433.930176 END IONS BEGIN IONS TITLE=CCMSLIB00013937630 PEPMASS=322.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriproxyfen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1 INCHI=InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 INCHIAUX=NHDHVHZZCFYRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937630 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937630 SCANS=3849 77.0392 14482.950195 78.033798 48031.148438 91.054298 16341.230469 95.049202 10512.709961 96.044403 7272696.5 97.047699 17744.820312 105.069901 161110.890625 107.049202 27195.189453 119.049202 288228.1875 129.070007 127537.976562 133.064896 221740.1875 134.072693 1004098.6875 136.075806 133670.484375 141.070099 16978.109375 157.065002 30801.269531 170.0728 28804.359375 171.080597 27681.960938 181.065002 24899.169922 181.101501 15721.669922 185.059906 1344837.125 186.066803 23273.050781 194.0728 16770.75 198.067902 14845.719727 199.075607 135920.984375 199.111801 30028.949219 209.096405 41837.871094 227.106995 289032.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937631 PEPMASS=322.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyriproxyfen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1 INCHI=InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 INCHIAUX=NHDHVHZZCFYRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937631 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937631 SCANS=3850 51.022701 441468.59375 65.038399 79135.351562 77.038399 447156.125 78.0336 779297.0 91.054001 537197.5625 95.049004 428584.125 96.044197 4346844.0 105.044601 78711.59375 105.069702 125919.507812 115.0541 567360.375 119.049004 481121.0 128.061996 372134.15625 129.069794 510312.21875 133.064804 84914.421875 134.072495 188149.765625 141.069794 137078.453125 185.059799 322326.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937632 PEPMASS=322.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriproxyfen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1 INCHI=InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 INCHIAUX=NHDHVHZZCFYRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937632 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937632 SCANS=3851 51.0228 19691.810547 52.917702 14696.919922 77.038399 112007.757812 78.0336 128868.328125 91.054001 80670.617188 95.048897 133056.8125 96.044098 6453183.0 97.047501 16783.089844 105.044601 20915.429688 105.069702 210706.21875 107.049004 32317.599609 115.0541 46627.738281 119.049004 853928.375 128.061996 54811.890625 129.069794 896902.9375 133.064697 153992.3125 134.072495 623776.4375 136.075607 60621.929688 141.069794 154966.03125 143.085495 16833.519531 153.069901 22812.330078 157.064804 156241.71875 166.077896 15928.549805 169.064697 13608.839844 170.072693 40968.25 171.080505 30809.009766 181.064804 25415.890625 185.059799 1051645.75 186.066803 25593.880859 194.0728 22858.089844 199.075607 59396.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013937633 PEPMASS=322.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriproxyfen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1 INCHI=InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 INCHIAUX=NHDHVHZZCFYRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937633 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937633 SCANS=3852 51.0228 56917.660156 77.038399 396257.0625 78.0336 306414.375 79.054001 29563.050781 91.054001 286524.84375 95.049004 473022.09375 96.044197 5804451.0 97.047501 16482.060547 103.0541 25306.5 105.044601 88452.070312 105.069801 182965.671875 107.049103 28032.169922 115.0541 242963.625 116.061897 19131.220703 117.069801 21215.400391 119.049004 947110.5 127.054199 25214.330078 128.061996 258176.390625 129.069794 1145901.125 133.064804 136168.234375 134.072601 161438.4375 136.075806 16720.720703 141.069901 290521.09375 142.077698 16984.900391 143.085495 12510.030273 145.064804 31996.970703 153.069794 26900.949219 155.060593 13020.360352 157.064804 136557.578125 165.069901 17202.009766 169.064804 18584.75 170.072693 23325.25 181.064697 18596.169922 185.059799 256560.40625 186.067398 14286.620117 194.072693 13751.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013937634 PEPMASS=322.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriproxyfen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1 INCHI=InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 INCHIAUX=NHDHVHZZCFYRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937634 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937634 SCANS=3853 51.022701 147205.421875 77.0383 623810.5625 78.0336 588116.5 79.054001 45010.730469 91.054001 644955.75 95.048897 697993.75 96.044098 5068632.0 103.054001 40756.511719 105.044502 131143.84375 105.069702 143337.34375 115.054001 585084.0625 119.049004 610246.5 127.0541 62476.828125 128.061905 527255.3125 129.069702 627371.125 133.064697 108198.65625 141.069794 221157.75 145.064606 63659.261719 157.064697 52710.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013937635 PEPMASS=322.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriproxyfen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1 INCHI=InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 INCHIAUX=NHDHVHZZCFYRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937635 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937635 SCANS=3854 50.014999 44641.359375 51.0228 342027.375 77.038399 673484.875 78.033699 937358.3125 79.0541 48075.429688 91.0541 886011.875 95.049004 711945.1875 96.044296 4161352.75 103.0541 47564.300781 105.044601 134431.390625 105.069801 110960.507812 115.054199 901053.0 119.049103 260650.3125 127.054298 95942.578125 128.062103 645336.1875 129.069794 235523.09375 133.064804 65959.617188 141.069901 118148.242188 145.064896 76234.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013937636 PEPMASS=484.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penoxsulam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12 INCHI=InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) INCHIAUX=SYJGKVOENHZYMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937636 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937636 SCANS=3855 52.917301 8659.269531 52.918098 3173.070068 52.918999 21115.199219 52.9203 3121.0 139.050293 11614.94043 154.678207 7034.27002 194.067596 5814.910156 195.075195 69931.101562 484.072998 126921.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013937637 PEPMASS=484.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penoxsulam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12 INCHI=InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) INCHIAUX=SYJGKVOENHZYMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937637 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937637 SCANS=3856 124.026604 98382.992188 139.050003 274285.53125 152.045105 13620.320312 153.053207 15994.55957 164.056595 131371.765625 166.072205 20259.650391 180.051407 13656.30957 192.992996 13142.639648 194.0672 157172.875 195.075104 1404247.375 196.0784 16790.0 258.028992 23802.75 288.995697 12040.0 326.088409 19605.470703 444.058807 12236.709961 484.071503 24858.630859 END IONS BEGIN IONS TITLE=CCMSLIB00013937638 PEPMASS=484.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Penoxsulam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12 INCHI=InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) INCHIAUX=SYJGKVOENHZYMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937638 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937638 SCANS=3857 70.028503 53084.671875 97.039398 52079.640625 106.039703 79377.039062 108.0429 115267.3125 109.039497 49311.980469 111.055099 54532.550781 123.042503 36562.109375 124.026604 144409.53125 124.0504 91595.25 136.0616 144043.6875 139.050003 170834.90625 152.045303 114010.171875 164.056595 232058.765625 165.064407 65019.421875 166.072205 128507.703125 180.051605 45940.339844 194.0672 215702.9375 195.074997 721223.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937639 PEPMASS=484.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penoxsulam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12 INCHI=InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) INCHIAUX=SYJGKVOENHZYMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937639 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937639 SCANS=3858 52.917198 15284.009766 52.919701 21120.699219 56.049301 13124.209961 83.060204 12330.19043 106.040001 13038.549805 108.031799 13120.160156 108.0429 20847.810547 111.055099 13799.259766 123.042702 28870.410156 124.026703 199399.9375 124.0504 48530.550781 125.058296 17213.419922 136.061707 89836.617188 139.038193 13644.509766 139.050201 203055.984375 140.045197 12535.980469 144.991806 13449.360352 152.045395 128963.960938 152.057205 14858.639648 153.053101 60991.21875 164.056702 507218.9375 165.064407 89862.15625 166.072296 151048.234375 177.064606 37313.25 180.051605 69140.953125 194.067307 352129.125 195.075104 1531212.25 196.078094 22246.480469 326.088806 18653.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013937640 PEPMASS=484.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penoxsulam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12 INCHI=InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) INCHIAUX=SYJGKVOENHZYMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937640 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937640 SCANS=3859 81.044601 41878.378906 95.060303 37197.339844 97.039597 44937.570312 106.039902 99994.570312 108.042999 123686.140625 109.039597 40800.738281 111.055199 56755.070312 123.042603 49829.019531 124.026703 229788.203125 124.050499 123484.039062 125.0345 36470.710938 125.058296 29971.699219 136.061798 269586.3125 139.050201 139601.734375 152.045395 224510.65625 152.057205 37875.289062 153.053101 32675.759766 164.056702 339731.28125 165.064499 170997.125 166.072296 256072.078125 177.064606 56398.730469 180.051605 92459.070312 194.067307 389640.28125 195.075104 535321.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937641 PEPMASS=484.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penoxsulam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12 INCHI=InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) INCHIAUX=SYJGKVOENHZYMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937641 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937641 SCANS=3860 42.033699 32496.009766 69.044601 37113.480469 70.028603 45771.851562 79.0289 37664.730469 81.044601 47459.671875 83.060204 36526.078125 94.039803 27498.779297 95.047699 28190.580078 95.060204 42228.660156 96.055496 23786.929688 97.039497 89982.78125 97.050797 22836.859375 106.039902 174060.6875 107.023903 52505.710938 108.042999 225717.953125 109.026901 34646.210938 109.039597 83136.710938 109.050697 38337.570312 110.047401 24602.650391 111.055199 112764.367188 115.061302 23806.410156 122.034798 19725.919922 123.042702 54542.460938 124.026703 170592.109375 124.050499 156788.3125 124.061501 39608.148438 125.0345 56166.699219 125.0457 21980.210938 125.058197 33595.960938 135.066605 28691.640625 136.061798 280189.96875 139.050201 167976.578125 151.048904 32380.580078 152.045395 156027.28125 152.057205 40983.550781 164.056793 128820.507812 165.064606 89205.539062 166.072403 196148.109375 177.064697 24030.199219 180.051697 52091.53125 194.067398 196362.90625 195.075302 92514.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013937642 PEPMASS=484.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penoxsulam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12 INCHI=InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25) INCHIAUX=SYJGKVOENHZYMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937642 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937642 SCANS=3861 42.033699 54414.121094 43.0289 22348.609375 52.018002 38471.890625 52.9193 18439.519531 53.025799 18605.660156 54.033699 33807.328125 67.0289 31556.009766 68.036697 21754.769531 69.044502 62256.179688 70.028603 95572.976562 79.0289 59909.640625 80.036797 21659.939453 81.044502 36761.839844 83.060204 51577.238281 84.018997 32371.849609 93.044601 18924.390625 94.039902 40233.890625 95.023804 23149.580078 95.047699 26320.859375 95.060204 27184.759766 96.031601 16633.439453 96.055496 28982.220703 97.039497 119553.703125 97.050697 25261.539062 101.0196 16547.720703 106.039803 152221.15625 107.023903 70584.273438 108.0429 234127.21875 109.027 67741.796875 109.039497 103971.25 109.050697 53757.601562 110.047302 27570.119141 111.055099 116677.398438 115.061302 26701.849609 122.034897 21781.689453 123.042702 50967.609375 124.026703 98189.476562 124.050499 137971.6875 124.061501 33244.921875 125.0345 52133.289062 125.0457 22495.859375 125.058098 33881.140625 129.040695 15776.320312 135.066498 22246.759766 136.061707 180089.40625 139.050095 144282.1875 143.056503 20492.589844 151.048904 45970.609375 152.045395 92400.179688 152.057205 24003.720703 164.056702 54671.769531 165.064499 26245.240234 166.072403 90203.4375 180.051605 18007.480469 194.067307 59828.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013937643 PEPMASS=299.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phoxim_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 INCHIAUX=ATROHALUCMTWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937643 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937643 SCANS=3862 77.038597 61632.25 95.048897 859188.1875 96.9506 39225.511719 105.044502 193640.8125 114.961098 4545736.0 124.981903 113231.210938 128.976898 34500.980469 129.044601 4978783.0 132.971802 65252.648438 139.956406 43977.910156 142.992599 97557.1875 163.032303 30453.839844 171.023895 256614.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013937644 PEPMASS=299.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phoxim_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 INCHIAUX=ATROHALUCMTWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937644 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937644 SCANS=3863 51.0228 28059.300781 64.9786 15186.589844 77.0383 1429193.125 95.048897 1900376.375 96.9506 920068.625 98.984001 18256.080078 104.049301 22368.390625 105.044502 368263.09375 109.0047 20504.210938 114.961197 3055534.75 123.961601 10268.070312 124.981903 65005.300781 129.044601 2707534.75 130.956207 27156.710938 139.956497 36664.921875 163.032394 33540.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013937645 PEPMASS=299.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phoxim_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 INCHIAUX=ATROHALUCMTWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937645 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937645 SCANS=3864 46.967999 71374.59375 50.014999 177315.53125 51.0228 1146514.75 64.9785 214692.0 77.038399 1602947.0 78.940102 75755.53125 95.049004 2414366.0 96.9506 188851.09375 98.9841 54051.28125 105.044601 469936.0625 114.961304 1391541.5 129.044693 195766.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013937646 PEPMASS=299.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phoxim_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 INCHIAUX=ATROHALUCMTWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937646 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937646 SCANS=3865 51.0228 104080.492188 64.9786 58045.710938 77.038399 2313184.75 95.049103 3052501.0 96.950699 813281.4375 105.044701 578377.0 114.961304 2452976.0 129.0448 771023.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937647 PEPMASS=299.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phoxim_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 INCHIAUX=ATROHALUCMTWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937647 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937647 SCANS=3866 51.022701 271981.6875 64.9785 134359.515625 77.038399 2584285.5 78.940002 51903.289062 95.049004 3161329.0 96.9506 621629.9375 105.044601 624465.625 114.961197 1852609.625 129.044601 133075.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013937648 PEPMASS=299.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phoxim_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 INCHIAUX=ATROHALUCMTWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937648 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937648 SCANS=3867 46.967999 38200.191406 50.014999 60888.359375 51.0228 628405.625 64.9785 227034.40625 77.038399 2463582.5 78.940002 100435.867188 95.049004 2791920.25 96.9506 421452.96875 98.9841 56295.890625 105.044601 540549.5625 114.961304 1218262.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937649 PEPMASS=299.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phoxim_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 INCHIAUX=ATROHALUCMTWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937649 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937649 SCANS=3868 46.968102 66652.757812 50.014999 135666.453125 51.0229 1312545.5 64.9786 317479.0625 77.038498 2150645.0 78.940201 126537.921875 95.049202 2163851.5 96.950798 270830.28125 98.9842 67752.679688 105.0448 411445.34375 114.961403 751363.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937650 PEPMASS=242.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prometryn_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) INCHIAUX=AAEVYOVXGOFMJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937650 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937650 SCANS=3869 158.049606 245197.84375 186.080795 3326273.75 200.096603 858135.75 227.1203 23708.390625 242.143494 14069398.0 243.146103 35105.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013937651 PEPMASS=242.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prometryn_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) INCHIAUX=AAEVYOVXGOFMJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937651 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937651 SCANS=3870 68.0243 261150.3125 71.060402 108703.0625 91.032402 417885.375 96.055603 121333.921875 110.071404 126739.023438 116.027802 288881.46875 138.077606 132211.78125 152.1185 95268.4375 158.049805 3177523.5 186.080994 6443816.5 200.096802 2545518.25 242.143799 1945552.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937652 PEPMASS=242.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Prometryn_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) INCHIAUX=AAEVYOVXGOFMJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937652 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937652 SCANS=3871 41.038502 70202.039062 43.028999 1627309.0 44.979301 47802.378906 46.9949 90363.359375 68.0242 2816897.5 71.060303 401680.03125 74.005798 719619.5625 85.050797 459198.34375 91.032402 643766.1875 96.055603 417197.375 110.046097 227833.421875 113.082298 58106.140625 116.027702 616168.4375 138.077606 169708.328125 144.059097 129471.296875 158.049698 1228863.5 186.080994 467197.8125 200.096802 67297.773438 END IONS BEGIN IONS TITLE=CCMSLIB00013937653 PEPMASS=242.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prometryn_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) INCHIAUX=AAEVYOVXGOFMJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937653 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937653 SCANS=3872 43.029099 531264.5 68.0243 1124372.375 71.060303 606002.75 74.005898 233480.65625 85.050797 616657.0625 91.032402 1559234.25 96.055603 778660.9375 110.046204 356269.28125 110.071297 94000.0625 113.082199 172644.09375 116.027802 1151292.25 138.077499 504551.625 144.059097 360081.71875 158.049698 4645430.0 186.080994 2657448.25 200.096695 591305.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937654 PEPMASS=242.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prometryn_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) INCHIAUX=AAEVYOVXGOFMJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937654 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937654 SCANS=3873 41.038399 78764.6875 43.0289 1337037.375 57.069698 68316.789062 68.0242 2558212.25 71.060204 816843.3125 74.005699 728555.8125 85.050697 1026241.125 91.032303 1224564.5 96.055496 923681.3125 110.046097 575720.0 113.0821 102178.492188 116.027603 1398466.625 138.077393 282433.71875 144.059006 222175.203125 158.049698 1744693.75 186.080902 365753.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937655 PEPMASS=242.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prometryn_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) INCHIAUX=AAEVYOVXGOFMJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937655 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937655 SCANS=3874 41.038399 86517.132812 43.0289 1927724.375 68.0242 3715078.0 71.060303 555240.5 74.005798 1169536.25 85.050697 684381.9375 91.032402 510295.4375 96.055603 438009.59375 110.046097 312081.9375 116.027702 763222.9375 158.049698 310722.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937656 PEPMASS=242.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prometryn_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) INCHIAUX=AAEVYOVXGOFMJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937656 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937656 SCANS=3875 41.038502 85566.03125 43.028999 2132696.5 46.9949 87203.890625 68.0242 4001600.75 71.060204 265105.75 74.005798 1251442.25 85.050797 301024.0625 91.032402 159163.828125 96.055496 124061.75 110.046097 93317.703125 116.027702 251511.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013937657 PEPMASS=444.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propaquizafop_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCCON=C(C)C INCHI=InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 INCHIAUX=FROBCXTULYFHEJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937657 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937657 SCANS=3876 52.9179 6892.700195 52.918999 47333.511719 56.049301 965985.9375 56.052502 9876.129883 58.065102 49775.0 70.065002 204288.109375 99.043999 10528.490234 100.0756 5261061.0 101.078796 25063.939453 118.086197 90617.179688 144.101898 428031.0 154.663406 7871.830078 299.058807 197717.984375 327.053894 31602.039062 371.080292 284695.875 444.13269 156169.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937658 PEPMASS=444.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propaquizafop_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCCON=C(C)C INCHI=InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 INCHIAUX=FROBCXTULYFHEJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937658 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937658 SCANS=3877 56.049198 1102579.5 56.052502 30350.5 56.054001 22108.859375 58.064899 18059.269531 70.064796 617638.8125 91.053902 108216.65625 99.0438 114930.421875 100.051598 313208.75 100.075401 3894488.25 101.078796 23314.519531 118.085999 74434.3125 119.048897 36187.148438 144.101807 38040.070312 147.043793 17520.480469 191.070206 52488.910156 192.078003 50845.351562 271.027802 19364.130859 271.063599 56023.871094 299.058594 326226.125 327.053802 85656.953125 371.079987 25057.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013937659 PEPMASS=444.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Propaquizafop_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCCON=C(C)C INCHI=InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 INCHIAUX=FROBCXTULYFHEJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937659 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937659 SCANS=3878 56.049301 923862.0625 65.038399 76984.429688 70.064903 1005828.25 91.0541 418400.15625 99.0439 221178.46875 100.051804 298153.75 100.0756 1123846.875 119.049103 68331.476562 163.005905 179723.296875 164.001099 77797.359375 181.016602 82348.640625 192.068695 107937.039062 255.0327 70761.742188 299.059204 72282.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013937660 PEPMASS=444.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propaquizafop_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCCON=C(C)C INCHI=InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 INCHIAUX=FROBCXTULYFHEJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937660 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937660 SCANS=3879 56.049301 1070497.75 70.064903 1080783.0 91.054001 495839.96875 99.0439 173075.84375 100.051697 495701.0 100.0755 1960153.125 119.049004 113464.757812 133.064697 31665.640625 147.044006 71144.398438 163.005798 32717.109375 181.016403 104932.8125 191.070297 32120.710938 192.078094 53448.359375 243.032394 58352.308594 243.068604 97976.59375 255.032303 61385.128906 271.06369 115719.789062 299.058502 130192.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013937661 PEPMASS=444.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propaquizafop_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCCON=C(C)C INCHI=InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 INCHIAUX=FROBCXTULYFHEJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937661 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937661 SCANS=3880 56.0494 1025474.8125 70.065002 1275765.25 91.054199 571941.5 99.043999 239871.578125 100.051903 392592.625 100.0756 873795.1875 119.049103 93064.929688 147.044205 58111.089844 163.005798 190328.140625 181.016495 148578.40625 192.068604 47797.371094 243.068604 70183.820312 255.032196 160532.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013937662 PEPMASS=444.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propaquizafop_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCCON=C(C)C INCHI=InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 INCHIAUX=FROBCXTULYFHEJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937662 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937662 SCANS=3881 56.049301 947198.0 65.038399 108777.90625 70.065002 1224114.5 91.0541 515063.25 99.0439 291392.625 100.051804 246472.890625 100.0756 347346.9375 119.049103 60400.761719 163.005798 354991.3125 164.001007 64033.03125 181.016403 120340.546875 192.068207 216032.734375 255.032303 125113.976562 END IONS BEGIN IONS TITLE=CCMSLIB00013937663 PEPMASS=444.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propaquizafop_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCCON=C(C)C INCHI=InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 INCHIAUX=FROBCXTULYFHEJ-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937663 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937663 SCANS=3882 55.017799 44093.328125 55.041599 46146.351562 56.0494 813551.5 65.038498 164000.34375 70.065002 1051743.75 91.0541 415723.03125 95.049103 42968.308594 99.043999 302572.125 100.051804 138193.421875 100.0756 119703.757812 163.005798 397175.21875 164.001099 157345.78125 165.057404 64513.480469 181.016403 82066.46875 192.068207 326646.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013937664 PEPMASS=413.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraflufen-ethyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl INCHI=InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 INCHIAUX=APTZNLHMIGJTEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937664 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937664 SCANS=3883 52.9174 13062.179688 52.9193 24361.019531 338.991302 133951.25 357.002014 23908.580078 384.995911 17436.869141 413.028412 235527.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013937665 PEPMASS=413.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraflufen-ethyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl INCHI=InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 INCHIAUX=APTZNLHMIGJTEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937665 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937665 SCANS=3884 52.9175 8426.150391 52.919102 17458.880859 52.920601 2456.399902 201.962204 2540.159912 225.022202 3292.5 253.017303 80848.148438 260.999298 70615.492188 288.994202 81217.851562 303.014404 39186.710938 304.022186 73933.8125 310.996185 24211.289062 325.984314 1974.77002 334.99939 16855.900391 338.944214 2989.97998 338.991089 258608.484375 384.996613 19685.080078 413.029602 5171.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013937666 PEPMASS=413.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyraflufen-ethyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl INCHI=InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 INCHIAUX=APTZNLHMIGJTEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937666 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937666 SCANS=3885 58.028599 14079.019531 100.017998 11185.110352 107.0289 30188.669922 121.031998 12092.490234 122.040001 16460.380859 122.999496 15002.419922 132.0242 15551.299805 133.032104 11103.25 133.044693 22111.990234 134.039902 35154.210938 135.047699 30183.039062 140.990097 55151.910156 147.035294 35015.46875 147.670105 13895.450195 147.679794 17658.119141 147.696396 15419.200195 147.702805 16536.019531 147.710495 13224.849609 148.019104 15098.389648 156.001007 57818.601562 161.051102 36496.691406 162.058807 17247.779297 168.001007 75124.023438 169.008896 54389.308594 175.030502 24175.150391 176.966705 12939.169922 177.021393 35561.359375 183.996094 17623.580078 189.045898 17285.369141 190.053696 66309.492188 191.061493 11894.129883 195.996002 12334.259766 197.004105 23919.970703 197.027603 51355.679688 201.962204 23538.980469 213.022598 129404.890625 223.990997 29129.490234 225.022705 39887.949219 226.030396 46511.660156 247.991592 13133.700195 253.017593 137054.625 254.025208 40514.449219 260.999603 98084.148438 275.986694 27270.75 288.994598 69612.21875 303.014404 12579.69043 304.022705 26708.980469 338.990997 18098.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013937667 PEPMASS=413.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraflufen-ethyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl INCHI=InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 INCHIAUX=APTZNLHMIGJTEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937667 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937667 SCANS=3886 52.917599 16503.259766 190.053406 13010.179688 197.027496 22635.460938 201.962006 27083.699219 223.990997 47782.449219 225.022507 50129.980469 226.030197 24205.759766 253.017593 287114.0 254.025299 84489.726562 260.999512 274317.34375 268.98819 17128.439453 275.986603 39284.519531 288.994385 212945.203125 303.014404 36299.179688 304.022308 81830.3125 310.996307 19355.599609 335.0 21377.019531 338.991394 30675.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013937668 PEPMASS=413.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraflufen-ethyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl INCHI=InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 INCHIAUX=APTZNLHMIGJTEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937668 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937668 SCANS=3887 52.917999 18793.730469 62.963001 11505.429688 148.019196 10690.120117 156.0009 29943.769531 161.050995 45977.78125 162.058701 11285.730469 168.0009 51901.109375 169.008804 29352.789062 175.018295 9022.889648 176.966599 13517.950195 177.021301 55215.769531 183.995895 18499.070312 189.045807 32068.939453 190.053604 133592.5 191.061096 14725.709961 191.977493 10258.660156 195.995804 17767.730469 197.003906 30979.279297 197.027496 104362.65625 201.962097 36565.019531 203.977798 19843.949219 205.016296 13793.05957 213.022507 36692.480469 218.048706 11131.679688 219.056198 17371.890625 223.990997 81592.4375 225.022598 88782.453125 226.030396 105877.242188 234.018906 14143.019531 241.0177 9522.69043 247.991592 31219.119141 253.017593 268330.0 254.025406 127447.21875 260.999512 183378.765625 268.988312 15063.929688 275.986603 88242.671875 288.994507 60460.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013937669 PEPMASS=413.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraflufen-ethyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl INCHI=InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 INCHIAUX=APTZNLHMIGJTEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937669 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937669 SCANS=3888 133.044495 23305.199219 134.039902 17930.970703 135.047699 27360.75 140.990097 33011.21875 142.052505 16832.519531 148.019104 32767.529297 156.001007 70435.242188 161.050995 80843.179688 162.058594 49781.328125 163.066498 20097.460938 168.001007 122944.6875 169.008698 85905.960938 175.030594 24416.550781 176.966705 29048.150391 177.021301 88492.617188 183.995895 36807.140625 189.0457 30913.880859 190.053604 181207.59375 191.061401 36785.640625 195.996002 27160.029297 197.003906 70882.640625 197.027603 106034.03125 201.961899 39838.851562 205.016205 17533.289062 213.022598 210242.71875 214.006393 19294.519531 219.056305 16896.75 223.990906 36994.210938 225.022705 60604.800781 226.030396 102802.59375 247.991592 51793.378906 253.017502 110247.859375 254.025299 31860.589844 260.999512 35737.808594 275.986389 34988.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013937670 PEPMASS=413.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyraflufen-ethyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl INCHI=InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 INCHIAUX=APTZNLHMIGJTEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937670 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937670 SCANS=3889 107.028999 27004.560547 122.999397 21565.019531 133.044693 40842.519531 134.039902 55714.53125 135.047699 59473.519531 140.990097 88670.671875 142.052505 29008.849609 147.035294 52182.71875 148.019104 42844.351562 150.0103 22776.429688 153.998001 24054.759766 156.001007 97773.273438 161.050903 76584.0625 162.058807 55633.488281 163.066498 27800.890625 168.0009 153737.375 169.008804 120644.210938 175.030197 56388.210938 176.966705 28653.599609 177.021301 59653.71875 183.995804 30874.199219 190.053696 91347.757812 191.061401 33095.121094 197.003906 45249.699219 197.027496 53615.359375 201.962006 31359.169922 213.022598 354412.59375 225.022507 30286.759766 226.030396 48279.058594 253.017899 26898.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013937671 PEPMASS=345.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quizalofop_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(O)=O INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22) INCHIAUX=ABOOPXYCKNFDNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937671 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937671 SCANS=3890 52.917702 6393.189941 52.918499 13650.299805 52.919998 6416.75 299.058594 77723.101562 345.063904 243489.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013937672 PEPMASS=345.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quizalofop_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(O)=O INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22) INCHIAUX=ABOOPXYCKNFDNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937672 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937672 SCANS=3891 52.918301 4155.290039 52.918701 4853.810059 91.053902 93891.929688 119.049004 30132.519531 121.028198 62873.089844 121.064796 4538.629883 181.0159 11631.580078 236.094696 9156.230469 243.068405 11565.450195 244.0401 21610.369141 255.031296 8287.30957 271.063599 38773.78125 272.034912 54073.289062 273.042603 37007.160156 299.058411 195503.640625 345.063599 22333.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013937673 PEPMASS=345.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Quizalofop_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(O)=O INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22) INCHIAUX=ABOOPXYCKNFDNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937673 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937673 SCANS=3892 63.022701 18092.570312 65.0383 68942.78125 75.022598 8896.230469 77.038399 8214.099609 91.054001 96102.429688 92.025398 6905.0 94.041 13403.44043 95.048897 6888.680176 100.017899 57539.820312 102.0336 18156.759766 109.991798 12796.389648 118.028397 9889.25 119.048897 15427.209961 121.028397 22537.419922 121.064499 13750.450195 123.994698 11912.259766 135.994797 10248.790039 137.002594 53200.019531 147.667496 13852.860352 147.676407 18475.599609 147.696899 18669.279297 147.706802 19503.640625 152.013306 10538.339844 154.065002 11599.400391 163.0056 69225.070312 164.000397 32095.390625 164.013794 43284.421875 164.049301 17437.990234 180.008194 12412.849609 181.016403 24559.960938 181.075897 19302.779297 192.067993 38972.589844 215.036804 20302.349609 216.044601 11204.950195 243.068893 11952.360352 244.0401 34533.378906 255.031906 21636.060547 271.063202 7832.189941 273.042389 11738.889648 END IONS BEGIN IONS TITLE=CCMSLIB00013937674 PEPMASS=345.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quizalofop_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(O)=O INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22) INCHIAUX=ABOOPXYCKNFDNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937674 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937674 SCANS=3893 52.917702 13443.490234 52.9198 9719.929688 65.0383 28718.980469 91.054001 184157.15625 93.033203 15813.44043 94.0411 10953.610352 111.0438 11213.879883 119.048897 44701.628906 120.056702 11443.05957 121.028297 55771.101562 121.064598 30180.25 163.0056 53287.53125 164.013504 62477.78125 180.008301 28388.439453 181.016296 56182.460938 192.0681 17917.789062 203.036697 6777.859863 215.037094 8935.75 216.045105 8961.719727 243.068497 28216.25 244.039795 92094.671875 255.032104 62819.03125 256.039886 7309.069824 271.030487 6633.490234 271.063995 28230.900391 272.0354 15227.429688 273.042999 38173.148438 299.058289 27781.310547 END IONS BEGIN IONS TITLE=CCMSLIB00013937675 PEPMASS=345.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quizalofop_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(O)=O INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22) INCHIAUX=ABOOPXYCKNFDNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937675 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937675 SCANS=3894 52.9179 12057.370117 52.9188 10815.480469 52.919998 5652.310059 65.0383 84624.570312 91.053902 141704.40625 92.025398 11671.639648 93.033203 13468.150391 94.041 22709.679688 111.043701 16119.55957 119.048897 9941.80957 121.028198 26816.140625 121.064499 23025.849609 123.994499 7110.160156 126.010201 9361.379883 137.002502 25910.169922 152.013596 19793.050781 163.0056 132301.375 164.000397 19029.820312 164.013504 95415.203125 180.008301 25708.539062 181.016098 46354.960938 181.075806 24746.330078 192.067902 69729.210938 203.037704 8549.429688 207.092194 8213.639648 209.070801 17883.75 215.037003 32211.890625 216.044907 32481.480469 227.036499 9109.919922 243.068497 7676.27002 244.039902 59347.890625 255.032196 48123.890625 271.027313 6688.700195 273.043915 7668.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013937676 PEPMASS=345.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quizalofop_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(O)=O INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22) INCHIAUX=ABOOPXYCKNFDNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937676 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937676 SCANS=3895 52.917702 5600.339844 52.918701 10689.75 52.919601 10322.169922 63.0228 6395.870117 64.030502 5925.790039 65.0383 111786.226562 77.038498 6269.649902 91.054001 85835.210938 92.025398 10691.69043 93.069702 5418.560059 94.0411 28194.410156 95.048897 12553.209961 98.999298 4558.680176 100.018204 14951.889648 111.0438 5501.819824 118.028503 5356.0 121.028297 9700.349609 121.064697 11324.530273 123.994797 12411.259766 126.010399 10501.900391 135.994705 14371.919922 137.002502 98517.648438 152.013596 30001.109375 154.005402 9201.459961 154.064804 15059.120117 163.005707 130858.546875 164.000504 55730.71875 164.013794 65999.210938 164.049103 5855.129883 165.057693 8796.959961 180.008896 6123.910156 181.016205 20445.759766 181.075897 51327.109375 182.059998 13440.959961 192.0681 95350.148438 202.029495 5917.569824 203.037506 6421.77002 209.070694 14138.900391 215.037003 43490.371094 216.0448 19982.480469 244.041107 7045.220215 255.032394 14180.469727 END IONS BEGIN IONS TITLE=CCMSLIB00013937677 PEPMASS=345.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quizalofop_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(O)=O INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22) INCHIAUX=ABOOPXYCKNFDNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937677 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937677 SCANS=3896 52.917702 8417.05957 52.918999 14343.519531 63.0229 21831.25 64.030899 9097.849609 65.038498 105234.53125 75.023003 10109.589844 77.038597 18162.330078 90.033798 9224.429688 91.054298 45667.371094 92.025902 6949.02002 94.041397 26529.730469 95.049202 19746.089844 99.0 7965.259766 100.018303 58937.738281 102.033897 14681.69043 109.992104 5601.509766 118.0289 19216.539062 123.995102 18263.619141 126.010803 8774.589844 128.002594 8941.400391 135.995193 21679.650391 137.003006 139890.625 152.013794 26389.099609 154.005493 14536.360352 154.065598 28990.839844 163.006195 69869.570312 164.001297 74901.070312 164.014404 16746.169922 164.049805 21830.269531 165.057907 18828.599609 180.068604 8877.969727 181.076401 36110.890625 182.060898 11060.620117 191.061096 13097.849609 192.068893 56062.011719 193.075302 6260.640137 215.037903 34709.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013937678 PEPMASS=304.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triallate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl INCHI=InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 INCHIAUX=MWBPRDONLNQCFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937678 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937678 SCANS=3897 41.038399 20501.589844 43.054001 13176.070312 44.012901 3368.870117 52.9174 6746.799805 52.919102 15423.360352 52.920101 5092.390137 86.0597 440032.21875 128.106705 150440.59375 140.932404 40050.539062 142.921402 104506.203125 261.962311 80078.953125 304.009399 344686.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013937679 PEPMASS=304.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triallate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl INCHI=InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 INCHIAUX=MWBPRDONLNQCFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937679 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937679 SCANS=3898 41.038399 108583.523438 43.054001 237680.375 44.012901 18827.410156 82.944901 11921.660156 86.059799 370964.625 128.106796 28729.960938 140.932602 133727.171875 142.921494 662099.0625 261.962189 20397.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013937680 PEPMASS=304.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triallate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl INCHI=InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 INCHIAUX=MWBPRDONLNQCFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937680 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937680 SCANS=3899 41.038399 68683.117188 43.0541 56746.46875 44.012901 26595.240234 58.064899 29252.699219 82.944702 773672.0625 96.960403 31673.800781 140.932602 31336.859375 142.921494 451122.03125 147.678406 21181.0 147.6996 26127.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013937681 PEPMASS=304.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triallate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl INCHI=InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 INCHIAUX=MWBPRDONLNQCFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937681 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937681 SCANS=3900 41.038399 109807.929688 43.054001 133415.890625 44.012901 26001.220703 46.9949 7322.060059 52.918701 13021.540039 52.919601 7849.330078 58.064899 28153.699219 82.944702 136967.375 86.059799 87891.789062 96.960602 16427.619141 104.956001 6312.140137 118.031799 5056.27002 140.932602 97670.882812 142.921494 1011922.625 160.079102 4578.930176 END IONS BEGIN IONS TITLE=CCMSLIB00013937682 PEPMASS=304.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triallate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl INCHI=InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 INCHIAUX=MWBPRDONLNQCFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937682 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937682 SCANS=3901 41.038399 91937.421875 43.0541 81628.539062 44.012901 30330.429688 58.064899 40780.628906 82.944702 494123.375 96.960403 42226.878906 104.955803 15972.370117 140.932693 43552.679688 142.9216 808044.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937683 PEPMASS=304.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triallate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl INCHI=InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 INCHIAUX=MWBPRDONLNQCFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937683 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937683 SCANS=3902 41.038399 73394.359375 43.0541 58850.089844 44.012901 27655.869141 44.979301 9294.759766 46.9949 7905.129883 52.9179 15182.879883 52.918598 6461.410156 52.9202 4104.879883 58.064999 45740.710938 78.9403 8263.709961 82.944801 940209.5625 96.960503 58524.980469 104.955902 17187.810547 106.944801 5301.27002 140.933105 11717.360352 142.921707 425578.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937684 PEPMASS=304.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triallate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl INCHI=InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 INCHIAUX=MWBPRDONLNQCFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937684 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937684 SCANS=3903 41.038502 58811.558594 43.0541 37027.550781 44.013 28600.419922 58.064999 39784.550781 82.944801 1179917.625 96.960602 56694.429688 142.921799 168140.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013937685 PEPMASS=190.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tricyclazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C2N3C=NN=C3SC2=CC=C1 INCHI=InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 INCHIAUX=DQJCHOQLCLEDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937685 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937685 SCANS=3904 52.917301 5225.560059 52.917999 3262.959961 52.9189 3532.159912 52.9193 7423.049805 52.919899 2092.870117 121.011597 2526.659912 136.021606 13326.759766 163.032394 96330.726562 189.035294 5530.379883 189.393707 3236.780029 189.401306 3777.790039 190.043304 12549922.0 190.6884 3960.360107 190.696701 4294.799805 190.706406 1797.72998 191.046005 36548.191406 END IONS BEGIN IONS TITLE=CCMSLIB00013937686 PEPMASS=190.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tricyclazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C2N3C=NN=C3SC2=CC=C1 INCHI=InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 INCHIAUX=DQJCHOQLCLEDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937686 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937686 SCANS=3905 44.979401 2726.850098 52.9175 1873.969971 52.918098 3253.149902 52.9193 1197.540039 52.919998 1370.23999 92.049599 10270.019531 98.285004 1055.640015 109.010696 19499.650391 117.057297 1141.849976 118.065102 23659.109375 119.060501 13296.44043 121.011497 1793.72998 135.025803 2991.47998 136.0215 368928.09375 147.055099 1221.119995 162.037399 16562.779297 162.519302 1431.949951 163.032394 2559109.25 163.047607 1066.130005 163.548203 933.900024 164.035202 1759.47998 189.034698 2402.790039 189.397598 7725.439941 190.043198 8565040.0 190.692993 6656.990234 191.045898 27883.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013937687 PEPMASS=190.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tricyclazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C2N3C=NN=C3SC2=CC=C1 INCHI=InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 INCHIAUX=DQJCHOQLCLEDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937687 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937687 SCANS=3906 44.979301 178217.25 50.014999 88812.796875 51.0228 262158.0625 65.038399 1143909.125 68.979202 353714.0625 75.022797 101022.070312 77.038399 178686.546875 78.046303 83304.539062 92.0494 660695.25 95.049004 178884.765625 102.033699 118500.46875 103.041603 129285.53125 104.0494 147381.09375 109.010597 1486497.875 119.060303 108564.460938 121.010597 149166.546875 136.0215 2199768.75 163.032394 1083189.0 190.043396 216971.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013937688 PEPMASS=190.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tricyclazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C2N3C=NN=C3SC2=CC=C1 INCHI=InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 INCHIAUX=DQJCHOQLCLEDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937688 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937688 SCANS=3907 92.0494 193542.9375 109.010696 456780.625 118.065102 64679.121094 119.060303 173689.8125 136.021606 3762327.0 163.032394 5281482.5 190.043304 2551310.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937689 PEPMASS=190.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tricyclazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C2N3C=NN=C3SC2=CC=C1 INCHI=InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 INCHIAUX=DQJCHOQLCLEDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937689 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937689 SCANS=3908 65.038399 223141.34375 92.049301 976659.0625 109.010597 2349804.0 119.060303 279053.15625 136.021606 5561365.0 163.032501 2211971.0 190.043396 331118.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013937690 PEPMASS=190.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tricyclazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C2N3C=NN=C3SC2=CC=C1 INCHI=InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 INCHIAUX=DQJCHOQLCLEDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937690 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937690 SCANS=3909 44.979198 158551.015625 65.0383 1031404.5 68.979103 257605.65625 77.0383 186353.8125 78.046204 90072.382812 92.049301 1494403.5 95.048897 213489.578125 102.033699 237646.359375 103.041496 262391.28125 104.049301 254163.359375 109.010498 3538791.0 110.059898 112301.320312 119.060303 161024.9375 120.044296 145279.4375 121.010498 179278.765625 127.021103 112369.90625 130.039902 164694.390625 136.0215 2891346.0 163.032501 414248.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013937691 PEPMASS=190.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tricyclazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C2N3C=NN=C3SC2=CC=C1 INCHI=InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 INCHIAUX=DQJCHOQLCLEDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937691 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937691 SCANS=3910 44.979198 200372.8125 51.0228 166236.15625 65.038399 2209615.5 68.979103 391713.625 75.022697 142460.75 77.038399 237631.078125 78.046204 152943.0 92.049301 1210212.25 95.049004 252209.953125 102.033699 274495.53125 103.041496 284217.03125 104.049301 316930.25 108.002701 108561.679688 109.010498 2655219.25 110.059898 84107.859375 119.060303 56865.660156 120.044296 111271.0 121.010597 270282.625 127.021202 55012.011719 130.039902 127542.570312 136.0215 873532.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937692 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbofuran_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2 INCHI=InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) INCHIAUX=DUEPRVBVGDRKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937692 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937692 SCANS=3911 123.044098 3328728.0 137.059799 219430.328125 147.080597 134077.125 165.091095 13334915.0 222.112595 918780.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013937693 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbofuran_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2 INCHI=InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) INCHIAUX=DUEPRVBVGDRKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937693 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937693 SCANS=3912 51.023102 15215.019531 53.038399 15221.719727 55.054001 577616.1875 58.0285 140059.15625 77.038597 12956.209961 91.054001 180185.90625 95.049004 39334.71875 109.028297 48505.898438 111.0439 93416.78125 119.049103 15896.240234 119.085403 386924.46875 123.0439 10495286.0 124.047302 47776.828125 137.059692 729091.25 137.0961 48481.089844 147.080505 274623.78125 165.091095 3808141.5 166.094406 15918.889648 END IONS BEGIN IONS TITLE=CCMSLIB00013937694 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbofuran_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2 INCHI=InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) INCHIAUX=DUEPRVBVGDRKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937694 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937694 SCANS=3913 53.038399 42760.679688 55.054001 1073121.25 58.0285 220899.09375 65.038399 29989.980469 67.054001 110973.5 77.038399 62388.429688 91.054001 671474.25 95.048897 374798.78125 105.033302 67363.148438 107.049004 45614.851562 109.028297 61399.03125 111.0439 123506.460938 117.069702 39518.820312 119.049004 97934.296875 119.085403 338954.53125 123.0439 10696095.0 124.047203 44236.859375 137.059601 572614.125 147.080399 167579.9375 165.091003 320508.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013937695 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbofuran_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2 INCHI=InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) INCHIAUX=DUEPRVBVGDRKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937695 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937695 SCANS=3914 51.0229 66598.796875 53.038502 66650.140625 55.0177 81679.398438 55.0541 964529.6875 58.028599 286916.96875 65.038399 140521.515625 67.0541 476452.90625 77.038498 407919.84375 79.0541 48294.359375 91.0541 1186600.75 95.049103 1218872.125 103.054199 55816.929688 105.033501 358796.03125 105.044701 63096.390625 107.049103 78551.992188 111.043999 81674.921875 117.069901 66769.382812 119.049202 147555.765625 119.085503 136987.390625 123.044098 7295111.5 137.059799 197801.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937696 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbofuran_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2 INCHI=InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) INCHIAUX=DUEPRVBVGDRKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937696 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937696 SCANS=3915 41.038399 76548.476562 51.0228 330650.1875 53.038399 79506.726562 55.0177 151915.984375 55.054001 588640.1875 58.028599 313295.59375 65.038399 369102.78125 67.054001 683856.375 77.038399 1076409.0 79.054001 69887.632812 81.033302 66009.570312 91.054001 1320370.5 95.049004 1685946.5 103.0541 92227.476562 104.061897 50321.699219 105.033401 517224.6875 105.044601 151204.546875 107.049004 69461.976562 117.069801 51812.730469 119.049004 71259.226562 123.0439 3291058.25 131.049103 47203.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013937697 PEPMASS=222.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbofuran_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2 INCHI=InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) INCHIAUX=DUEPRVBVGDRKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937697 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937697 SCANS=3916 41.038399 106373.3125 50.0149 61731.550781 51.022701 910249.8125 53.0383 83472.65625 55.017601 173961.953125 55.054001 296157.65625 58.0285 315218.125 65.0383 582172.375 67.053902 482534.75 77.0383 1337843.75 78.046097 42172.769531 79.053902 69956.273438 81.033203 59609.671875 91.053902 1100476.625 95.048897 1509409.125 103.054001 126209.890625 104.061798 52951.96875 105.033203 345219.28125 105.044502 191635.15625 107.048897 44014.820312 110.036003 31196.460938 115.054001 44304.828125 123.0438 1052703.875 131.048904 59172.261719 END IONS BEGIN IONS TITLE=CCMSLIB00013937698 PEPMASS=222.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Carbofuran_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2 INCHI=InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) INCHIAUX=DUEPRVBVGDRKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937698 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937698 SCANS=3917 50.0149 147462.90625 51.022701 895134.0 55.0177 91794.367188 55.054001 501052.15625 58.0285 246744.109375 65.038399 346473.75 67.054001 309726.0625 77.038399 632951.9375 91.054001 796396.5625 95.048897 996620.6875 105.033302 215342.65625 105.044601 97825.671875 123.0439 4001466.0 137.059601 141927.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013937699 PEPMASS=220.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorvos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC=C(Cl)Cl INCHI=InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 INCHIAUX=OEBRKCOSUFCWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937699 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937699 SCANS=3918 52.918301 9435.730469 52.919102 6212.399902 76.9785 20637.570312 78.994102 19065.650391 112.999603 9040.230469 127.015198 3407789.25 129.019608 5190.430176 144.9814 360528.71875 145.025696 6652.910156 220.953201 1838978.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937700 PEPMASS=220.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorvos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC=C(Cl)Cl INCHI=InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 INCHIAUX=OEBRKCOSUFCWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937700 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937700 SCANS=3919 48.983898 22729.359375 78.994202 252063.25 96.960297 66906.046875 109.004799 79274.65625 112.999702 56414.621094 127.015404 5128095.5 144.981598 147215.765625 220.9534 99971.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013937701 PEPMASS=220.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorvos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC=C(Cl)Cl INCHI=InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 INCHIAUX=OEBRKCOSUFCWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937701 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937701 SCANS=3920 46.967999 61758.121094 48.983799 49936.519531 59.976002 11378.730469 76.978798 10813.25 78.994102 671330.3125 94.944801 17353.839844 96.960297 116709.640625 97.0047 53916.789062 98.9841 12457.959961 109.004799 56690.410156 112.999702 137073.765625 127.015404 3350048.75 130.965607 9941.900391 144.981705 21106.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013937702 PEPMASS=220.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorvos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC=C(Cl)Cl INCHI=InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 INCHIAUX=OEBRKCOSUFCWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937702 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937702 SCANS=3921 46.967899 114589.382812 48.9837 85853.3125 59.975899 59688.589844 78.994003 629239.5625 94.944603 30093.460938 96.960098 80775.039062 97.004601 54438.109375 98.983803 19683.720703 109.004601 21677.509766 111.947403 19194.960938 112.999603 216064.09375 127.015198 1389603.375 END IONS BEGIN IONS TITLE=CCMSLIB00013937703 PEPMASS=220.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorvos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC=C(Cl)Cl INCHI=InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 INCHIAUX=OEBRKCOSUFCWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937703 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937703 SCANS=3922 46.967899 138253.265625 48.9837 88399.601562 52.917999 11863.910156 52.9189 6997.470215 59.975899 162551.234375 64.978401 15740.429688 76.9786 13639.769531 78.994003 356134.8125 82.944801 15146.959961 94.944702 34266.398438 96.960098 39148.609375 97.004601 26517.019531 98.983803 20816.130859 109.004799 7894.919922 111.947403 26082.169922 112.999603 207264.015625 127.015198 505356.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937704 PEPMASS=220.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorvos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC=C(Cl)Cl INCHI=InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 INCHIAUX=OEBRKCOSUFCWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937704 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937704 SCANS=3923 46.967899 144469.140625 48.9837 78110.9375 52.917301 4862.759766 52.918598 11226.160156 52.919601 5927.029785 59.975899 303233.5 64.978401 17834.490234 75.970802 9245.169922 76.978699 10867.900391 78.994003 185098.53125 82.944702 14334.160156 94.944702 27145.519531 96.960297 14095.790039 97.0047 13173.780273 98.983902 19362.259766 111.947403 19324.339844 112.999603 128768.226562 127.015297 167699.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013937705 PEPMASS=220.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dichlorvos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC=C(Cl)Cl INCHI=InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 INCHIAUX=OEBRKCOSUFCWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937705 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937705 SCANS=3924 46.967999 113631.78125 48.983799 58231.449219 59.975899 298666.5625 78.994102 334240.09375 96.960197 44139.21875 97.0047 27928.449219 98.983902 20636.220703 112.999702 120320.96875 127.015404 887466.5625 147.6754 15459.419922 147.695206 15058.120117 147.705902 13595.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013937706 PEPMASS=230.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethoate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=S)(OC)OC INCHI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937706 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937706 SCANS=3925 42.033798 91257.609375 44.0494 29397.960938 46.994999 11895.730469 52.917999 4660.509766 52.918701 13094.360352 61.010601 53377.671875 78.9944 18737.339844 88.0215 1726333.0 93.0103 11194.240234 104.016403 9676.030273 119.993599 56573.019531 123.9981 17045.5 124.982697 48418.578125 127.015503 13931.259766 128.977005 23223.539062 140.959503 14001.19043 142.992706 2621466.25 155.970306 15285.75 156.954193 167294.046875 157.008408 13104.799805 158.969894 90796.40625 169.984695 2319.949951 170.969803 2576437.5 171.971695 3558.050049 188.980499 25994.019531 197.959702 2277.090088 197.980804 216472.9375 198.964798 2946947.0 230.007095 65488.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013937707 PEPMASS=230.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethoate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=S)(OC)OC INCHI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937707 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937707 SCANS=3926 42.033699 257624.59375 78.994102 212819.578125 88.021301 940827.0 124.981903 1950272.5 142.992493 4343335.0 156.954102 477571.40625 170.969696 1208264.5 198.9646 145985.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013937708 PEPMASS=230.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethoate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=S)(OC)OC INCHI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937708 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937708 SCANS=3927 42.0336 271225.46875 44.049301 94356.726562 44.979198 102846.132812 46.967999 35976.570312 46.994801 409730.0625 61.010399 76280.742188 62.0182 106001.367188 78.994102 870025.3125 88.021301 364008.1875 93.009804 374999.0 110.966301 70901.898438 119.993599 38212.820312 123.998001 147073.375 124.982002 1794694.75 127.015404 67223.8125 128.976898 177906.09375 142.992599 3904379.5 155.9702 40113.71875 156.954193 305041.8125 170.969894 95249.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013937709 PEPMASS=230.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethoate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=S)(OC)OC INCHI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937709 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937709 SCANS=3928 42.033699 238576.8125 44.049301 97235.460938 44.979198 310861.34375 46.967999 116336.28125 46.994801 939563.0625 58.994801 57422.820312 61.010399 47795.078125 62.018299 148555.4375 62.999199 71032.648438 78.994102 1337948.0 88.021301 131713.75 93.009804 510148.15625 110.966301 48032.050781 123.997902 101300.21875 124.981903 854172.4375 127.015297 52362.160156 128.976898 168124.515625 142.992493 2004643.875 156.954102 69260.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013937710 PEPMASS=230.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethoate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=S)(OC)OC INCHI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937710 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937710 SCANS=3929 42.033699 188282.53125 44.049301 85044.273438 44.979198 558224.5625 46.967999 227332.703125 46.994801 1292090.125 58.994801 64377.839844 62.018299 122888.210938 62.999199 136098.796875 78.994102 1197156.125 93.009804 378107.375 124.982002 261860.78125 128.976898 89890.28125 142.992599 665914.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013937711 PEPMASS=230.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethoate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=S)(OC)OC INCHI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937711 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937711 SCANS=3930 42.033699 155668.09375 44.049301 77999.171875 44.979198 772686.3125 45.987099 39496.21875 46.967999 319731.15625 46.9949 1277667.75 58.994801 57315.769531 59.999599 56027.761719 62.018299 69330.6875 62.999298 156680.5625 78.994202 690983.75 93.009804 211875.265625 124.982002 57860.820312 142.992706 156732.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013937712 PEPMASS=230.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dimethoate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=S)(OC)OC INCHI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937712 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937712 SCANS=3931 44.0494 68165.171875 44.979198 643086.5 46.967999 245665.9375 46.9949 839370.25 62.018299 76239.273438 62.999298 92342.4375 78.994202 772267.1875 88.0214 88508.898438 93.009804 265586.9375 123.998001 60308.589844 124.982002 190629.375 128.977005 108267.507812 142.992599 1718789.0 156.9543 69427.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013937713 PEPMASS=233.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937713 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937713 SCANS=3932 46.064899 974646.5625 46.067299 24657.119141 46.068401 15013.290039 52.917702 7624.470215 72.044098 2778236.25 72.051201 40518.71875 187.9664 22351.25 233.024399 3073063.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937714 PEPMASS=233.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937714 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937714 SCANS=3933 42.033699 4025.889893 44.049301 10608.219727 46.064899 1358235.5 46.067299 45315.628906 46.068501 33336.648438 52.917198 2152.27002 52.9184 4401.439941 52.919498 5134.100098 56.012901 10425.540039 72.044098 4235016.0 72.051201 5713.439941 73.047699 1697.890015 159.971405 98150.078125 187.966293 63933.128906 233.024307 118726.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013937715 PEPMASS=233.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937715 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937715 SCANS=3934 42.033798 6809.350098 44.0494 27276.949219 46.064999 1012468.875 46.067299 21853.369141 46.068401 7887.299805 52.9175 8796.049805 52.918301 6183.299805 52.919601 7683.27002 56.012901 27325.759766 72.044197 4322482.0 125.0028 8605.490234 132.960693 23279.529297 152.997696 15028.080078 159.971603 273381.71875 187.966705 24757.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013937716 PEPMASS=233.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937716 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937716 SCANS=3935 42.033699 19007.189453 44.049301 52489.128906 46.064899 728875.375 46.067299 18129.359375 46.068501 12798.900391 52.919102 11668.459961 56.012901 65601.546875 72.044098 3772752.5 108.983803 7713.209961 123.994797 18406.689453 125.002602 58838.890625 132.960602 130784.476562 152.997696 19216.439453 159.971603 216085.453125 172.966797 12650.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013937717 PEPMASS=233.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937717 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937717 SCANS=3936 42.0336 30691.439453 44.049301 78283.960938 46.064899 547163.8125 46.068401 9604.530273 52.917599 10521.129883 52.919399 10643.339844 56.012901 117704.71875 72.044098 2881059.5 72.983803 6641.0 86.963097 9609.639648 108.983704 41025.160156 123.994598 24573.800781 125.002502 125831.398438 132.960403 242681.5625 152.997498 9493.129883 159.971298 76504.867188 172.966797 14131.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013937718 PEPMASS=233.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937718 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937718 SCANS=3937 42.033699 39935.070312 44.049301 78232.84375 46.064999 399382.78125 56.012901 163983.296875 72.044197 1891957.875 72.983803 30943.900391 74.0149 27991.050781 108.983803 81825.351562 125.002602 133426.6875 132.960602 239742.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013937719 PEPMASS=233.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937719 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937719 SCANS=3938 44.0494 41779.578125 46.064999 478445.84375 56.013 109463.023438 63.0228 13488.450195 72.044296 2390337.0 72.983902 45404.058594 74.014999 63835.109375 82.944901 21160.75 90.033997 9124.019531 96.983902 8509.450195 106.945 9477.610352 108.9841 31741.759766 123.995003 11031.950195 125.0028 66753.242188 132.9608 133512.90625 147.667603 17532.050781 147.677307 22808.539062 147.697998 23861.089844 147.708496 20301.230469 152.997803 10805.009766 159.971802 133118.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013937720 PEPMASS=239.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C INCHI=InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 INCHIAUX=YFGYUFNIOHWBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937720 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937720 SCANS=3939 52.917099 7066.839844 52.918301 13984.019531 52.919601 8679.639648 72.044296 3894604.0 85.075897 6218.259766 137.070694 10001.969727 150.102203 7842.22998 166.097397 39550.03125 167.106201 4741.410156 182.0914 2084.830078 182.128799 2863086.25 183.131607 4731.709961 194.092499 4467.629883 195.1604 289887.78125 239.150299 3936741.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937721 PEPMASS=239.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C INCHI=InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 INCHIAUX=YFGYUFNIOHWBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937721 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937721 SCANS=3940 42.033699 8711.389648 44.049301 11840.469727 52.9189 3250.48999 56.012798 17168.880859 71.892799 4554.350098 72.043999 6566314.5 72.051102 4215.379883 72.196198 6579.200195 73.047501 4479.72998 83.023598 15488.400391 85.075699 196007.65625 109.075798 53026.699219 137.070801 201368.921875 138.078598 19371.070312 150.102493 90546.757812 152.081894 5148.439941 166.097595 18219.519531 167.105301 42621.308594 168.113602 3002.610107 182.128693 2477746.25 183.131699 3541.120117 195.1604 107701.132812 239.150696 87326.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013937722 PEPMASS=239.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C INCHI=InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 INCHIAUX=YFGYUFNIOHWBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937722 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937722 SCANS=3941 44.049301 41512.789062 56.012798 41910.421875 72.044098 6820688.5 83.023697 111124.46875 85.075699 588165.125 109.075798 382835.0 124.062897 25438.980469 137.070801 337672.0 138.078598 144073.640625 150.102493 184628.234375 152.081696 56577.601562 167.105194 85763.867188 182.128693 660101.4375 195.1604 29662.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013937723 PEPMASS=239.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C INCHI=InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 INCHIAUX=YFGYUFNIOHWBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937723 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937723 SCANS=3942 42.033699 36509.191406 44.049301 96043.632812 56.012901 88703.953125 58.064899 23402.050781 72.044098 6147974.5 83.023697 201351.984375 85.075699 566023.9375 109.075798 565273.5625 124.062897 64826.121094 137.070694 133416.03125 138.078598 183360.046875 150.102402 60492.96875 152.081604 111929.15625 167.105194 30383.089844 182.128601 71146.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013937724 PEPMASS=239.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C INCHI=InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 INCHIAUX=YFGYUFNIOHWBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937724 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937724 SCANS=3943 42.033699 66692.382812 44.0494 137811.65625 56.013 170287.734375 56.049301 25893.310547 58.064999 47974.960938 69.044601 17057.740234 69.057098 61129.121094 70.052498 14111.980469 71.060204 39413.109375 72.044197 4720438.5 83.023804 167357.1875 85.075897 383359.25 93.044601 14962.599609 94.052498 32041.849609 95.060303 22251.5 109.075996 385409.375 123.055298 34143.96875 124.063103 53074.289062 137.070999 25729.230469 138.078796 95022.132812 152.082001 87416.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013937725 PEPMASS=239.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C INCHI=InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 INCHIAUX=YFGYUFNIOHWBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937725 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937725 SCANS=3944 42.0336 93365.0625 44.049301 145988.421875 53.038399 15894.870117 54.0336 10445.820312 56.012901 249560.21875 56.049301 23653.900391 58.064899 54206.210938 67.041397 17641.730469 68.049202 19065.279297 69.044502 42212.128906 69.056999 74942.789062 70.052299 25809.099609 71.060097 49550.980469 72.044098 3162351.75 83.023697 102926.851562 85.075798 199484.671875 93.044502 37714.761719 94.052299 42320.21875 95.060097 30227.919922 98.059998 10891.679688 109.075798 159625.046875 123.055099 40317.691406 124.063103 19436.949219 138.078705 25440.650391 152.081696 35162.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013937726 PEPMASS=239.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pirimicarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C INCHI=InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 INCHIAUX=YFGYUFNIOHWBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937726 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937726 SCANS=3945 44.049301 80810.492188 56.012901 165912.34375 58.064999 27387.830078 68.049301 13734.019531 69.044502 46585.269531 69.057098 28073.910156 70.052498 15097.80957 71.060204 24656.210938 72.044197 3940705.75 83.023804 111419.953125 85.075798 332885.9375 93.044502 17907.410156 94.052299 17228.949219 109.075897 280557.59375 123.055298 17572.810547 124.063103 30376.970703 137.070908 106105.953125 138.078705 91274.046875 147.6754 16579.220703 147.697906 16491.660156 147.705093 15599.070312 150.1026 56445.898438 152.081802 59204.710938 167.105499 29692.779297 182.128906 125827.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013937727 PEPMASS=305.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diazinon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C INCHI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937727 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937727 SCANS=3946 52.918301 11975.780273 52.918999 6289.410156 52.919601 4311.200195 114.961197 94765.898438 142.992294 3499.409912 153.102097 375499.34375 169.079193 518078.71875 171.023697 18546.0 181.133408 5364.740234 249.045502 64488.328125 277.076904 128306.296875 304.299591 9713.160156 305.108002 729739.375 305.301514 6106.399902 306.111694 2427.570068 END IONS BEGIN IONS TITLE=CCMSLIB00013937728 PEPMASS=305.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diazinon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C INCHI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937728 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937728 SCANS=3947 96.9505 125454.25 114.961098 674382.6875 124.981903 35218.179688 153.102005 1036918.0625 169.079193 1523277.25 249.0457 130448.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937729 PEPMASS=305.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diazinon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C INCHI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937729 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937729 SCANS=3948 84.044197 107273.890625 91.054001 35900.691406 96.9506 248578.25 98.984001 27437.179688 100.0214 163757.015625 109.004799 41018.800781 114.961197 1136888.375 135.091599 41289.0 153.102203 839685.875 169.079407 1265731.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937730 PEPMASS=305.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diazinon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C INCHI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937730 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937730 SCANS=3949 42.033699 32829.53125 64.9785 20707.230469 66.0336 29307.730469 70.064903 97161.648438 84.044197 243572.046875 91.054001 35611.0 93.044502 95311.617188 96.9505 289627.90625 98.983902 60881.449219 100.021301 452764.46875 109.0047 42971.300781 114.961098 1238473.875 135.091507 73949.132812 153.102097 385257.03125 169.079193 590878.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937731 PEPMASS=305.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diazinon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C INCHI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937731 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937731 SCANS=3950 42.0336 70923.421875 64.978401 73805.007812 66.0336 70114.398438 70.064903 102564.09375 84.044098 203213.3125 93.044502 116963.710938 96.9505 270689.5625 98.983902 89008.523438 100.021301 399117.53125 114.961098 1187971.75 135.091507 41158.671875 153.102097 105716.78125 169.0793 135574.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013937732 PEPMASS=305.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diazinon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C INCHI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937732 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937732 SCANS=3951 41.038399 29873.230469 42.033699 97323.25 43.0541 32107.830078 64.9785 156531.9375 66.0336 78864.726562 67.041397 36479.730469 70.064903 61478.46875 78.939903 53297.28125 84.044197 111099.976562 91.0541 32361.679688 93.044502 58025.511719 96.9506 229679.734375 98.984001 105340.5 100.0214 217973.125 114.961197 934870.1875 137.070801 33138.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013937733 PEPMASS=305.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diazinon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C INCHI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937733 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937733 SCANS=3952 64.9785 122862.007812 66.033699 39794.058594 70.065002 49195.640625 78.940002 57682.75 84.044197 127594.851562 91.054001 32737.689453 93.044502 49199.160156 96.9506 140960.59375 98.984001 79840.328125 100.0214 204217.84375 109.004799 25789.730469 114.961197 1034192.375 135.091599 36414.429688 147.671204 21354.849609 147.702103 20419.570312 153.102097 353998.625 169.0793 589132.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937734 PEPMASS=339.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-methyl_CE15 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1N=NC2=C(C=CC=C2)C1=O INCHI=InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 INCHIAUX=CJJOSEISRRTUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937734 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937734 SCANS=3953 52.917999 20150.019531 95.048798 17317.070312 104.049202 58034.441406 105.033302 14654.55957 120.044098 9547.25 132.044205 1036227.8125 150.054794 188808.203125 160.0504 91775.1875 339.994812 9620.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013937735 PEPMASS=339.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-methyl_CE30 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1N=NC2=C(C=CC=C2)C1=O INCHI=InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 INCHIAUX=CJJOSEISRRTUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937735 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937735 SCANS=3954 52.919399 8695.629883 77.038399 56808.609375 95.048897 73746.117188 104.049202 217398.84375 105.033302 109368.820312 105.044899 10154.019531 120.044296 9032.419922 130.040207 3378.330078 132.044296 1053716.5 150.054901 54658.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013937736 PEPMASS=339.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-methyl_CE45 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1N=NC2=C(C=CC=C2)C1=O INCHI=InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 INCHIAUX=CJJOSEISRRTUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937736 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937736 SCANS=3955 52.9193 15276.620117 77.0382 208515.078125 95.048798 273049.09375 104.049103 279877.5625 105.033203 236313.9375 105.044502 40057.710938 120.043999 10132.429688 130.039703 17083.130859 132.044098 401193.78125 150.054703 19418.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013937737 PEPMASS=339.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-methyl_CE60 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1N=NC2=C(C=CC=C2)C1=O INCHI=InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 INCHIAUX=CJJOSEISRRTUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937737 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937737 SCANS=3956 51.022701 33844.058594 52.917702 5521.72998 52.9184 14850.629883 77.0383 326928.8125 95.048798 435926.0625 102.0336 14153.469727 104.049202 152357.40625 105.025703 8610.509766 105.033203 191131.84375 105.044502 71781.140625 120.0439 18585.279297 130.039597 25325.369141 132.044205 94443.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013937738 PEPMASS=339.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-methyl_CE75 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1N=NC2=C(C=CC=C2)C1=O INCHI=InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 INCHIAUX=CJJOSEISRRTUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937738 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937738 SCANS=3957 50.014999 4538.669922 51.022701 99359.789062 52.917999 6673.72998 52.918999 17019.919922 77.0336 4730.930176 77.038399 381571.3125 95.048897 472882.96875 102.033699 22701.179688 104.049301 49850.691406 105.033302 85032.429688 105.044601 76326.296875 120.044197 15863.009766 130.039902 20927.679688 132.044296 12833.75 154.663605 3194.060059 END IONS BEGIN IONS TITLE=CCMSLIB00013937739 PEPMASS=339.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-methyl_CE90 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1N=NC2=C(C=CC=C2)C1=O INCHI=InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 INCHIAUX=CJJOSEISRRTUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937739 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937739 SCANS=3958 50.0149 14498.389648 51.022701 195888.375 52.9179 11898.780273 52.919399 6007.72998 75.022797 10725.0 77.0383 322111.15625 95.048897 359418.4375 102.033699 22767.589844 104.049301 14473.169922 105.033302 24221.820312 105.044502 56869.199219 120.044197 7151.830078 130.039795 13698.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013937740 PEPMASS=339.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Azinphos-methyl_CE25,38,59" [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1N=NC2=C(C=CC=C2)C1=O INCHI=InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 INCHIAUX=CJJOSEISRRTUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937740 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937740 SCANS=3959 50.014999 16436.259766 51.022701 125391.101562 75.022697 4336.470215 77.0383 208294.15625 95.048897 316516.25 102.033798 14928.839844 104.049301 106492.890625 105.033302 109001.726562 105.044701 47377.761719 120.044296 10374.080078 130.040207 12594.070312 132.044296 143601.578125 147.6707 19378.019531 147.679794 16137.259766 147.693298 3450.139893 147.701004 21659.789062 147.708893 6985.779785 150.054794 11280.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013937741 PEPMASS=317.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bupirimate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C INCHI=InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) INCHIAUX=DSKJPMWIHSOYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937741 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937741 SCANS=3960 46.0648 80369.742188 108.0112 28457.019531 150.102097 57808.75 166.097107 109441.117188 192.149094 32792.839844 208.143997 31599.630859 209.151901 72698.789062 210.159805 60683.46875 237.207108 99491.71875 272.10611 46613.378906 317.164001 1495095.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937742 PEPMASS=317.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bupirimate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C INCHI=InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) INCHIAUX=DSKJPMWIHSOYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937742 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937742 SCANS=3961 44.0494 42873.179688 46.064999 289137.21875 108.011299 653161.75 140.106903 52828.441406 150.1026 316812.0625 151.123001 28835.939453 165.102707 22107.560547 166.097397 978324.4375 167.105194 102000.046875 180.149506 55735.839844 192.149506 72945.84375 193.133499 46200.96875 194.128799 64038.75 208.144501 321285.15625 209.152206 96930.5625 210.160095 424567.21875 224.175903 22687.810547 237.207397 231909.3125 272.106506 173808.21875 317.164307 190180.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013937743 PEPMASS=317.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bupirimate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C INCHI=InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) INCHIAUX=DSKJPMWIHSOYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937743 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937743 SCANS=3962 44.0494 176840.625 46.064999 141513.171875 96.044296 55450.140625 98.059898 55524.179688 108.011299 1006938.4375 138.066193 52109.519531 139.074005 63314.929688 140.106903 244159.453125 150.1026 270450.21875 165.089203 66926.15625 165.102493 102233.109375 166.097397 904799.6875 167.105103 79858.679688 180.149597 38378.191406 182.128799 43045.628906 193.133606 65609.601562 194.128799 81243.5625 208.144501 212066.5625 210.160004 397310.625 237.207397 80962.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013937744 PEPMASS=317.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bupirimate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C INCHI=InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) INCHIAUX=DSKJPMWIHSOYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937744 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937744 SCANS=3963 42.033699 56054.519531 44.049301 219388.921875 46.064899 76139.390625 55.0177 51654.238281 69.008102 50895.101562 70.064903 46541.640625 71.060204 48180.679688 95.060303 32433.779297 96.044296 198999.34375 97.039497 29785.289062 98.059898 207589.6875 108.011299 494477.59375 122.071297 52065.339844 138.066193 87918.476562 139.074005 65409.75 140.106995 289081.0625 150.1026 156557.984375 152.081894 32988.550781 165.089294 48453.699219 165.1026 78036.929688 166.097595 455075.53125 167.105194 30917.75 182.128906 45800.179688 193.133896 45173.058594 194.128998 56392.808594 210.1604 122747.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013937745 PEPMASS=317.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bupirimate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C INCHI=InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) INCHIAUX=DSKJPMWIHSOYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937745 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937745 SCANS=3964 42.0336 101476.757812 43.0289 37531.238281 44.049301 186433.765625 46.064899 46420.578125 55.017601 94744.171875 55.054001 34187.851562 67.053902 33513.441406 68.049202 32013.259766 69.008003 73482.507812 70.064796 91606.40625 71.060097 61119.960938 81.044403 25914.160156 82.064796 24023.25 95.060097 48656.738281 95.085297 22218.699219 96.044098 235567.65625 98.0597 245397.984375 107.072701 26428.630859 108.011101 155376.3125 109.075798 28776.140625 110.059799 20909.570312 110.070999 34665.308594 122.071098 52609.0 136.0867 29793.039062 138.065903 79795.476562 139.0737 36487.179688 140.106796 127541.242188 150.102402 55841.871094 152.081497 24283.210938 164.081696 28044.349609 165.102097 28043.050781 166.097198 111941.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013937746 PEPMASS=317.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bupirimate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C INCHI=InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) INCHIAUX=DSKJPMWIHSOYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937746 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937746 SCANS=3965 42.033699 136146.90625 43.028999 54248.261719 43.0415 8653.360352 44.049301 128690.953125 46.064999 29461.400391 52.917801 16241.530273 52.919601 12265.959961 53.038399 27485.990234 54.033699 13524.94043 55.0177 98532.03125 55.0289 10809.820312 55.0541 37137.941406 67.0541 32902.578125 68.049301 42384.589844 69.008102 71616.117188 69.044601 14325.879883 69.057098 15585.400391 70.064903 102769.171875 71.060204 39604.679688 79.0541 17042.679688 80.049301 20274.080078 81.044502 30766.269531 81.056999 10982.740234 82.064903 20007.060547 83.072899 11879.30957 86.071198 10935.05957 91.054001 12562.120117 93.069801 9887.55957 94.065002 11179.290039 95.048897 15198.209961 95.060204 42028.898438 95.085403 8666.290039 96.044197 127858.398438 96.055496 13229.360352 96.080597 11922.879883 98.059898 153196.03125 107.072899 19593.519531 108.011299 36421.839844 109.0634 14214.290039 109.075996 18708.160156 110.059898 15090.509766 110.071198 39151.441406 111.078903 12879.509766 122.071198 32153.240234 123.055397 8219.639648 136.086899 26834.050781 138.066101 36361.238281 139.074005 10434.0 140.106995 25992.720703 150.102997 14428.780273 152.081802 9728.589844 164.081802 17924.800781 166.097305 17720.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013937747 PEPMASS=317.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bupirimate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C INCHI=InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) INCHIAUX=DSKJPMWIHSOYEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937747 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937747 SCANS=3966 55.0177 45749.800781 69.008102 50897.199219 70.064903 51418.21875 71.060204 29776.960938 95.060204 29690.539062 96.044197 119572.0625 98.059799 118717.789062 108.0112 404663.28125 122.071098 27791.140625 138.066101 51506.441406 139.073898 37804.191406 140.106796 146885.59375 150.102493 123874.75 165.089096 34817.480469 165.102402 63004.421875 166.097397 448153.1875 167.104996 36683.441406 182.128601 33005.871094 193.133499 36139.550781 194.128799 54214.789062 208.144501 111933.203125 210.160095 227871.078125 237.207397 53078.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013937748 PEPMASS=279.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 INCHIAUX=PNVJTZOFSHSLTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937748 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937748 SCANS=3967 52.916901 6356.180176 52.9175 6457.740234 52.919399 13740.200195 52.9202 6712.75 105.070099 38926.359375 127.0158 18703.779297 137.042297 22602.369141 138.050201 39162.039062 142.992798 26508.839844 169.014603 161505.671875 185.045593 9623.339844 247.002304 147321.40625 279.028809 86579.289062 279.094513 13114.860352 END IONS BEGIN IONS TITLE=CCMSLIB00013937749 PEPMASS=279.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 INCHIAUX=PNVJTZOFSHSLTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937749 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937749 SCANS=3968 105.069504 157519.484375 124.982002 24172.490234 127.015198 86127.742188 137.041397 8705.879883 138.049393 68647.132812 142.992294 59819.820312 153.036499 39737.898438 153.990005 6810.319824 168.987503 14476.629883 169.013702 190796.96875 247.0009 21527.279297 END IONS BEGIN IONS TITLE=CCMSLIB00013937750 PEPMASS=279.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 INCHIAUX=PNVJTZOFSHSLTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937750 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937750 SCANS=3969 52.918999 21897.810547 78.993896 31648.839844 91.053902 15653.459961 105.069504 184072.0625 121.0103 5689.459961 122.017998 8911.709961 123.025703 22920.900391 124.981697 28551.669922 125.041702 21106.630859 127.015099 89055.507812 137.041306 6091.120117 138.049606 38488.910156 142.992294 66775.242188 153.036606 46957.640625 153.990295 16890.0 168.986694 28022.589844 169.013702 77814.703125 201.046005 9908.139648 219.0569 4850.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013937751 PEPMASS=279.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 INCHIAUX=PNVJTZOFSHSLTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937751 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937751 SCANS=3970 44.979099 24408.619141 46.994801 13633.700195 52.918201 13111.679688 78.994003 53015.378906 79.053902 10791.709961 91.053802 36462.898438 95.049103 13298.780273 97.0103 10221.080078 105.069603 125107.65625 121.010399 21030.089844 122.018303 25109.220703 123.026001 29687.449219 124.982101 10642.540039 125.041901 22968.039062 127.015297 48137.140625 138.049606 11739.05957 142.992294 27080.179688 153.036606 22951.939453 153.990204 21219.660156 168.986893 29244.919922 169.013397 18097.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013937752 PEPMASS=279.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 INCHIAUX=PNVJTZOFSHSLTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937752 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937752 SCANS=3971 44.979198 33363.769531 46.968201 4665.310059 46.9949 21525.849609 52.917801 5590.950195 52.9188 17266.490234 77.038498 16494.109375 78.046402 10396.839844 78.994202 43400.300781 79.0541 23046.910156 91.0541 48214.28125 95.049004 21968.779297 97.010902 11784.480469 103.054001 14857.900391 105.069801 64426.96875 109.010597 8164.75 110.018501 11582.400391 121.010803 37246.320312 122.018402 14561.040039 123.026199 19390.289062 125.041801 13116.950195 127.015701 18203.550781 152.982895 12221.44043 168.987503 28079.960938 169.014694 4408.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013937753 PEPMASS=279.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 INCHIAUX=PNVJTZOFSHSLTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937753 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937753 SCANS=3972 44.979099 44904.289062 46.9678 9105.230469 46.994801 21603.169922 52.9174 5142.930176 52.918201 5138.279785 52.9189 6696.350098 52.9198 5609.600098 56.097599 4518.870117 65.038101 4114.850098 77.0382 18423.660156 78.045998 13183.570312 78.993896 21931.990234 79.054001 19290.720703 91.054001 39648.570312 95.048798 36682.738281 97.010399 11799.900391 103.054199 7386.0 105.044601 4784.600098 105.069504 27999.189453 109.010399 12120.05957 110.018097 20304.460938 121.0103 49751.171875 122.018097 11111.849609 141.276199 3958.300049 152.982193 16818.810547 168.987106 14209.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013937754 PEPMASS=279.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenthion_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 INCHIAUX=PNVJTZOFSHSLTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937754 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937754 SCANS=3973 46.994701 15908.860352 77.038101 18989.779297 78.046204 16430.519531 78.994003 26868.560547 79.054001 6453.600098 91.053902 29135.570312 95.048897 21216.599609 97.010002 5451.029785 105.069504 69726.773438 109.010696 4925.959961 110.018097 9843.089844 121.010399 36745.601562 122.018303 10830.129883 123.025803 8560.959961 125.041801 9459.870117 127.015099 36268.601562 142.992294 26871.140625 147.670395 18742.679688 147.679504 12317.740234 147.692902 10174.049805 147.701004 19744.679688 152.982407 12862.290039 153.036697 16287.240234 153.990402 8068.790039 168.986694 25865.310547 169.013794 27974.880859 END IONS BEGIN IONS TITLE=CCMSLIB00013937755 PEPMASS=306.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buprofezin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C INCHI=InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 INCHIAUX=PRLVTUNWOQKEAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937755 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937755 SCANS=3974 57.069599 945644.5625 86.0597 45689.328125 106.064796 303118.0 116.052597 681206.625 145.042801 84608.75 201.105499 1659081.125 250.101105 59824.089844 306.163788 164706.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937756 PEPMASS=306.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buprofezin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C INCHI=InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 INCHIAUX=PRLVTUNWOQKEAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937756 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937756 SCANS=3975 41.038399 90392.101562 43.0289 18008.779297 43.054001 88735.851562 52.917801 5105.430176 52.919102 4075.169922 52.9202 3959.780029 57.069599 1641036.75 57.072899 9122.019531 59.990002 67871.070312 85.075798 10850.769531 86.0597 195671.125 102.036903 55726.460938 106.064903 955037.4375 116.052597 171030.59375 134.059601 3254.709961 142.122604 11427.769531 145.042801 165740.421875 145.055893 2152.540039 201.105499 111438.351562 208.053802 83684.929688 250.100998 11880.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013937757 PEPMASS=306.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buprofezin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C INCHI=InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 INCHIAUX=PRLVTUNWOQKEAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937757 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937757 SCANS=3976 41.0383 115693.539062 43.028801 63968.339844 43.054001 111600.867188 57.069599 1275324.75 59.989899 185567.203125 86.0597 168428.8125 106.064796 1163390.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937758 PEPMASS=306.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buprofezin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C INCHI=InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 INCHIAUX=PRLVTUNWOQKEAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937758 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937758 SCANS=3977 41.038399 127559.117188 43.0289 108024.8125 43.054001 74174.71875 57.069698 936430.375 59.990002 291751.78125 79.054001 33396.050781 86.059799 55171.898438 106.064903 1180146.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937759 PEPMASS=306.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buprofezin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C INCHI=InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 INCHIAUX=PRLVTUNWOQKEAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937759 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937759 SCANS=3978 41.038399 119975.53125 43.0289 136154.65625 43.0541 56880.011719 44.012901 14473.969727 57.069698 638846.625 59.990002 342984.65625 77.038399 43197.710938 79.054001 90388.59375 95.048897 65832.257812 106.065002 961332.875 END IONS BEGIN IONS TITLE=CCMSLIB00013937760 PEPMASS=306.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buprofezin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C INCHI=InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 INCHIAUX=PRLVTUNWOQKEAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937760 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937760 SCANS=3979 41.038399 110812.96875 43.0289 150733.953125 43.0541 39256.96875 44.013 16433.609375 57.069698 383439.625 59.990002 378563.34375 77.038399 100072.0625 78.046204 23504.689453 79.054001 134342.890625 95.049004 160984.890625 105.044601 24542.400391 106.065002 620763.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937761 PEPMASS=306.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Buprofezin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C INCHI=InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 INCHIAUX=PRLVTUNWOQKEAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937761 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937761 SCANS=3980 57.069599 540124.75 59.990002 278767.125 77.0383 110266.851562 79.054001 59119.679688 86.059799 53028.0 95.048897 106387.148438 106.064903 763216.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013937762 PEPMASS=325.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyazofamid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 INCHIAUX=YXKMMRDKEKCERS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937762 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937762 SCANS=3981 44.049301 72858.328125 52.917198 5448.819824 52.918598 16161.519531 52.919601 5940.5 108.011101 1620593.875 126.021896 10319.469727 216.032104 10912.730469 217.039993 43573.089844 218.047607 4350.450195 225.113297 9719.919922 226.121902 7098.220215 261.090393 36780.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013937763 PEPMASS=325.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyazofamid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 INCHIAUX=YXKMMRDKEKCERS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937763 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937763 SCANS=3982 42.033699 11278.129883 44.049301 133259.4375 52.916901 4500.47998 52.9188 13721.580078 108.011002 1293443.625 216.032196 9213.990234 217.0401 48413.980469 226.122101 5117.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013937764 PEPMASS=325.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyazofamid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 INCHIAUX=YXKMMRDKEKCERS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937764 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937764 SCANS=3983 42.0336 20063.029297 44.049301 184861.65625 52.9189 15831.490234 108.0112 569813.9375 182.071198 9882.490234 216.032303 18793.060547 217.040298 37478.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013937765 PEPMASS=325.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyazofamid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 INCHIAUX=YXKMMRDKEKCERS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937765 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937765 SCANS=3984 42.0336 28857.900391 44.049301 152380.75 52.9174 4726.810059 52.918201 11807.099609 52.9193 6461.759766 103.054001 8737.459961 108.0037 3092.350098 108.011101 171233.046875 129.057098 5894.879883 130.064697 3893.909912 155.060394 7298.649902 182.071106 11935.44043 190.029007 15802.370117 216.031998 15035.570312 217.0401 6835.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013937766 PEPMASS=325.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyazofamid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 INCHIAUX=YXKMMRDKEKCERS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937766 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937766 SCANS=3985 42.0336 34543.648438 43.0415 3255.699951 44.049301 96167.328125 52.917702 13503.480469 52.9193 12771.05957 103.053902 19753.390625 108.011101 34833.269531 118.064697 2585.879883 129.057007 15577.25 130.064804 10360.259766 155.059998 13439.530273 182.070801 3896.810059 189.021194 4319.080078 190.028503 7685.689941 216.031296 4933.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013937767 PEPMASS=325.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyazofamid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 INCHIAUX=YXKMMRDKEKCERS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937767 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937767 SCANS=3986 42.0336 34613.96875 44.049301 57133.53125 52.917301 7903.330078 52.918301 3741.780029 52.919498 16455.730469 102.045998 9856.709961 103.053902 21768.019531 108.0112 4365.740234 118.065201 2271.959961 128.049393 8030.319824 129.057205 10950.669922 130.065002 4177.680176 155.060501 5488.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013937768 PEPMASS=325.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyazofamid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 INCHIAUX=YXKMMRDKEKCERS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937768 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937768 SCANS=3987 102.046799 5907.350098 103.054298 16824.259766 108.011398 185306.5625 128.049606 3346.169922 129.057693 6369.609863 147.663696 9507.290039 147.671494 20699.570312 147.677597 6428.209961 147.694305 20385.0 147.701797 19995.400391 147.709595 15013.830078 190.029297 7560.790039 216.031906 13487.769531 217.040405 19617.619141 245.057999 5358.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013937769 PEPMASS=349.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpyrifos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 INCHIAUX=SBPBAQFWLVIOKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937769 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937769 SCANS=3988 52.917198 12899.980469 52.919701 17405.199219 114.961304 198300.5 142.992599 20081.369141 171.024002 65466.691406 197.927597 181573.03125 293.871613 19912.470703 321.902893 17740.029297 349.935394 9675.160156 350.341797 13197.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013937770 PEPMASS=349.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpyrifos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 INCHIAUX=SBPBAQFWLVIOKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937770 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937770 SCANS=3989 52.917801 5397.859863 52.918999 5613.430176 96.9505 64311.859375 114.961197 366280.625 124.981903 17759.5 197.927597 207039.203125 213.904404 14335.469727 END IONS BEGIN IONS TITLE=CCMSLIB00013937771 PEPMASS=349.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpyrifos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 INCHIAUX=SBPBAQFWLVIOKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937771 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937771 SCANS=3990 52.917801 9672.230469 52.918598 5739.060059 96.9505 85244.898438 114.961098 383041.75 179.961197 10308.169922 197.927399 189183.3125 213.904907 19976.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013937772 PEPMASS=349.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpyrifos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 INCHIAUX=SBPBAQFWLVIOKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937772 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937772 SCANS=3991 52.917301 15249.05957 52.9198 17661.679688 96.950401 93343.34375 106.944702 27995.669922 114.960999 404929.03125 133.955597 29199.900391 179.961197 40580.921875 197.927307 116509.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013937773 PEPMASS=349.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpyrifos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 INCHIAUX=SBPBAQFWLVIOKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937773 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937773 SCANS=3992 52.917099 12272.830078 52.918701 7997.069824 52.919399 10257.030273 64.9785 14013.639648 96.9505 83782.578125 106.944702 102711.960938 114.961098 343358.125 133.955704 68041.0 179.961304 32575.119141 197.927597 50164.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013937774 PEPMASS=349.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorpyrifos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 INCHIAUX=SBPBAQFWLVIOKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937774 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937774 SCANS=3993 52.918201 16562.359375 64.9786 41819.46875 78.940002 11935.299805 96.950798 67772.007812 106.945099 182001.765625 114.961502 256731.015625 133.955994 39685.289062 179.916504 9195.910156 179.961594 11278.490234 197.927795 20798.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013937775 PEPMASS=349.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chlorpyrifos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 INCHIAUX=SBPBAQFWLVIOKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937775 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937775 SCANS=3994 64.9786 24835.019531 78.939903 12632.839844 96.950699 42591.351562 106.944901 98008.289062 114.961304 308423.4375 133.956299 26747.070312 147.669495 18610.349609 147.679092 25777.169922 147.697098 11293.820312 147.702103 11513.75 147.707306 10598.540039 179.961304 27138.429688 197.927795 158102.21875 213.905106 12582.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013937776 PEPMASS=263.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl-sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 INCHIAUX=PZIRJMYRYORVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937776 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937776 SCANS=3995 52.917801 8682.030273 52.918598 9808.620117 52.9193 1826.280029 52.920399 2317.030029 77.005798 2997.879883 93.000397 12457.160156 108.9776 8184.169922 109.005402 5996.140137 121.0317 823707.125 127.015404 186878.515625 128.977005 10013.269531 137.008896 50101.230469 142.992599 412990.15625 152.976898 11025.299805 154.992599 22141.070312 168.991592 2041.390015 169.008194 1766451.375 170.987503 33324.070312 184.948898 6450.350098 186.963806 2912.399902 202.959793 5907.060059 230.990799 286026.78125 263.01709 991958.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937777 PEPMASS=263.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl-sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 INCHIAUX=PZIRJMYRYORVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937777 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937777 SCANS=3996 93.000298 93747.609375 108.977402 54398.050781 121.031601 546201.1875 124.981903 342178.25 127.015404 1186675.0 128.976807 61935.210938 137.008804 56598.210938 142.992599 824845.5 169.008301 1560807.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937778 PEPMASS=263.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl-sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 INCHIAUX=PZIRJMYRYORVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937778 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937778 SCANS=3997 46.994801 27146.800781 58.994701 23379.019531 61.010399 16658.939453 74.9897 21983.460938 77.005302 17430.460938 78.994102 145866.1875 93.000198 126956.9375 108.977501 48237.5 109.0047 54703.140625 110.966301 40383.710938 121.031601 98566.859375 124.981903 388682.125 127.015297 2573157.75 128.976807 154393.953125 136.981903 16343.389648 142.992493 834187.5 152.977203 17285.039062 169.008194 263625.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013937779 PEPMASS=263.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl-sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 INCHIAUX=PZIRJMYRYORVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937779 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937779 SCANS=3998 44.979198 21756.890625 46.967999 20895.570312 46.9949 80135.109375 58.994801 34240.171875 61.010502 15891.290039 62.018299 14611.200195 74.989799 25408.269531 78.994202 448697.90625 80.946198 26354.220703 93.000397 79580.148438 97.004799 27636.179688 108.9776 22151.5 109.004898 45456.78125 110.9664 31517.070312 112.999802 22866.580078 124.982101 186570.90625 127.015503 2286305.25 128.977005 167321.265625 142.992706 406911.90625 169.008606 14742.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013937780 PEPMASS=263.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl-sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 INCHIAUX=PZIRJMYRYORVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937780 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937780 SCANS=3999 44.979099 44682.851562 46.967899 53902.511719 46.994801 126211.203125 58.994701 35450.5 61.010399 15091.990234 62.0182 12475.450195 74.9897 17267.910156 78.994102 583397.5625 80.945999 24532.050781 93.000198 30703.539062 97.0047 39382.988281 109.004601 23836.630859 110.966103 18705.439453 112.999496 23148.929688 124.981903 51333.179688 127.015297 1194081.125 128.9767 104174.09375 142.992493 123972.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013937781 PEPMASS=263.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl-sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 INCHIAUX=PZIRJMYRYORVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937781 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937781 SCANS=4000 44.979099 63950.570312 46.967899 89410.640625 46.994801 138691.625 52.918098 15352.639648 58.994701 35041.039062 64.9785 11766.419922 78.994003 462974.5625 80.945999 23083.529297 97.004601 30304.210938 112.999603 17825.699219 124.981903 15503.150391 127.015198 441412.53125 128.9767 46963.519531 142.992493 32515.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013937782 PEPMASS=263.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Demeton-S-methyl-sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 INCHIAUX=PZIRJMYRYORVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937782 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937782 SCANS=4001 46.967899 75096.953125 46.994801 76547.273438 58.994701 29330.310547 78.994003 327343.53125 80.945999 18510.169922 93.000198 43421.71875 97.004601 19541.080078 112.999603 14505.599609 121.031601 15312.900391 124.981796 49544.871094 127.015198 1309218.75 128.9767 109764.351562 142.992401 390906.15625 147.677505 17104.529297 147.698395 18266.419922 147.707504 14906.379883 169.008102 54162.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013937783 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethofencarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC INCHI=InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) INCHIAUX=LNJNFVJKDJYTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937783 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937783 SCANS=4002 124.039299 35717.660156 152.033997 34168.558594 152.070496 158358.421875 153.078506 19077.560547 180.065201 74166.71875 180.101898 438808.375 182.117706 29538.130859 198.076004 212621.15625 208.096802 47323.398438 226.107407 1563288.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937784 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethofencarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC INCHI=InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) INCHIAUX=LNJNFVJKDJYTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937784 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937784 SCANS=4003 108.044296 80594.210938 124.039299 502363.8125 152.034103 149306.234375 152.070602 1030688.1875 153.0784 65569.210938 154.086304 29379.689453 170.0448 15294.040039 180.065399 159232.953125 180.101898 659234.0625 182.117294 21117.109375 198.076004 133607.046875 226.107407 126228.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937785 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethofencarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC INCHI=InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) INCHIAUX=LNJNFVJKDJYTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937785 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937785 SCANS=4004 80.049202 43556.488281 108.044197 204916.5625 124.0392 1996214.25 152.034103 87815.96875 152.070496 839789.8125 180.102005 96551.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013937786 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethofencarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC INCHI=InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) INCHIAUX=LNJNFVJKDJYTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937786 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937786 SCANS=4005 53.038502 30271.400391 80.0494 141601.828125 81.033401 30949.089844 96.044403 68349.4375 97.028397 116611.0625 106.028801 63018.359375 108.044403 206825.1875 124.039398 2380549.75 125.047096 45800.988281 152.070801 144056.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937787 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethofencarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC INCHI=InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) INCHIAUX=LNJNFVJKDJYTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937787 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937787 SCANS=4006 53.038399 71161.3125 78.0336 43060.988281 79.017601 31826.900391 80.012901 61230.171875 80.049301 215127.34375 81.033302 47113.390625 96.044197 140750.734375 97.028297 337850.1875 106.028603 160606.15625 108.044197 121109.71875 124.0392 1537854.625 125.047096 30951.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013937788 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethofencarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC INCHI=InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) INCHIAUX=LNJNFVJKDJYTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937788 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937788 SCANS=4007 41.038502 9304.200195 51.0228 60956.03125 52.018002 26384.919922 52.030602 4972.669922 52.9184 7933.72998 52.919102 8062.890137 53.038399 114628.703125 68.049301 35067.398438 78.0336 95023.976562 79.0177 57853.621094 79.041496 6084.129883 80.012901 155229.78125 80.044601 4456.629883 80.049301 228999.796875 81.033302 43056.101562 96.044197 145764.71875 97.028297 432387.1875 106.028603 195949.28125 108.044296 61496.058594 109.052299 14066.980469 124.0392 657978.75 125.047096 16375.469727 END IONS BEGIN IONS TITLE=CCMSLIB00013937789 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diethofencarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC INCHI=InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) INCHIAUX=LNJNFVJKDJYTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937789 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937789 SCANS=4008 51.022701 68754.6875 52.017899 44764.660156 53.0383 68202.242188 78.033501 50985.148438 80.012802 92144.40625 80.049103 150257.25 96.044098 74818.320312 97.028099 191260.109375 106.028397 83883.492188 108.044098 118020.210938 124.039101 1268686.0 152.070404 242749.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013937790 PEPMASS=326.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diniconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1=C(Cl)C=C(Cl)C=C1)\N1C=NC=N1 INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ INCHIAUX=FBOUIAKEJMZPQG-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937790 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937790 SCANS=4009 52.917801 7072.799805 52.918499 9045.879883 70.039597 59394.128906 142.992203 22831.929688 326.082092 295756.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937791 PEPMASS=326.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diniconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1=C(Cl)C=C(Cl)C=C1)\N1C=NC=N1 INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ INCHIAUX=FBOUIAKEJMZPQG-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937791 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937791 SCANS=4010 43.017601 33744.121094 52.917599 9095.299805 70.039703 685600.0 124.982002 12456.650391 142.992401 29932.480469 158.976196 25818.259766 326.082611 68229.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013937792 PEPMASS=326.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diniconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1=C(Cl)C=C(Cl)C=C1)\N1C=NC=N1 INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ INCHIAUX=FBOUIAKEJMZPQG-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937792 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937792 SCANS=4011 43.017601 54792.671875 52.918098 13979.019531 52.920101 8829.900391 70.039597 776689.4375 142.992203 19893.990234 158.976105 51981.621094 172.955505 8886.30957 END IONS BEGIN IONS TITLE=CCMSLIB00013937793 PEPMASS=326.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diniconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1=C(Cl)C=C(Cl)C=C1)\N1C=NC=N1 INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ INCHIAUX=FBOUIAKEJMZPQG-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937793 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937793 SCANS=4012 43.0177 56865.421875 43.028999 8257.160156 52.917801 16794.039062 70.039803 709518.5625 78.994499 11316.44043 158.976395 58171.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013937794 PEPMASS=326.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diniconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1=C(Cl)C=C(Cl)C=C1)\N1C=NC=N1 INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ INCHIAUX=FBOUIAKEJMZPQG-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937794 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937794 SCANS=4013 43.017601 49957.898438 43.0289 16547.480469 52.918098 18774.480469 70.039703 612427.3125 158.976105 54758.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013937795 PEPMASS=326.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diniconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1=C(Cl)C=C(Cl)C=C1)\N1C=NC=N1 INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ INCHIAUX=FBOUIAKEJMZPQG-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937795 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937795 SCANS=4014 43.0177 44740.820312 43.0289 24914.369141 52.917801 9100.410156 52.918999 15448.049805 70.039902 528330.4375 115.054398 6533.75 122.999397 17997.740234 158.976395 28871.880859 END IONS BEGIN IONS TITLE=CCMSLIB00013937796 PEPMASS=326.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diniconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1=C(Cl)C=C(Cl)C=C1)\N1C=NC=N1 INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ INCHIAUX=FBOUIAKEJMZPQG-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937796 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937796 SCANS=4015 70.039703 534608.875 70.044098 6491.160156 122.999496 6063.879883 142.992294 11979.280273 147.661606 8773.269531 147.671204 12503.110352 147.678497 19323.640625 147.698105 20354.710938 147.707306 15123.040039 158.976105 49028.628906 172.954697 6661.640137 END IONS BEGIN IONS TITLE=CCMSLIB00013937797 PEPMASS=382.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="(R,R)-Benthiavalicarb-isopropyl_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C1=NC2=C(S1)C=C(F)C=C2 INCHI=InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 INCHIAUX=USRKFGIXLGKMKU-ABAIWWIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937797 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937797 SCANS=4016 40.246399 1311.800049 40.664398 2383.350098 41.280399 2771.050049 43.211498 1894.869995 44.3932 4227.040039 44.830601 3548.780029 47.034599 1596.369995 47.709099 4359.439941 47.887901 4056.929932 50.268398 1392.310059 51.521801 2885.590088 52.917599 27288.080078 52.918499 5743.720215 52.9193 4692.350098 52.919998 20408.589844 55.0541 33999.539062 55.1203 1688.72998 56.171001 2983.909912 60.3027 1953.73999 64.880096 1797.380005 65.764702 2448.290039 69.760803 4543.75 70.176201 2276.47998 72.076698 4918.600098 72.080597 200731.84375 78.803001 1286.130005 79.533798 1878.459961 80.957603 1439.280029 83.765701 2296.75 84.4814 1539.839966 84.805298 1654.040039 85.9879 4999.959961 86.984703 2220.919922 88.424301 4393.910156 95.229599 4639.390137 95.686302 4550.950195 98.059799 529275.5 101.172897 2343.659912 110.767097 3602.469971 114.127197 3688.22998 116.070396 4233875.5 117.1017 2721.649902 122.8302 4998.600098 125.495003 1555.410034 129.4814 2530.399902 133.583603 1580.52002 140.650803 2656.620117 141.138596 2735.399902 143.984299 3281.72998 144.065399 326448.40625 144.640106 3940.459961 152.902893 1641.22998 154.662598 6851.990234 154.679199 3264.320068 155.829605 4103.75 158.117401 229944.296875 162.076508 1856.099976 167.526398 3587.429932 178.766296 1762.300049 179.015594 1876.709961 180.027603 912543.5625 180.045502 7990.609863 186.112305 62217.980469 193.209503 5517.319824 197.054199 1763124.375 198.055603 2084.899902 217.832703 3562.959961 224.410507 4082.689941 256.950714 2398.100098 296.122803 500622.375 297.982086 3532.310059 322.101501 27086.419922 340.112701 99908.921875 358.057098 3748.620117 382.159607 698991.6875 389.270996 2460.360107 END IONS BEGIN IONS TITLE=CCMSLIB00013937798 PEPMASS=382.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="(R,R)-Benthiavalicarb-isopropyl_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C1=NC2=C(S1)C=C(F)C=C2 INCHI=InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 INCHIAUX=USRKFGIXLGKMKU-ABAIWWIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937798 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937798 SCANS=4017 41.338699 1312.800049 43.052601 1660.140015 43.805801 1587.869995 44.049599 1570.48999 46.487499 1628.859985 46.7118 1537.709961 49.596699 1634.719971 49.653599 1758.109985 50.5317 1461.219971 52.916302 2076.550049 52.917099 3096.219971 52.917999 2453.179932 52.9188 9124.230469 52.919701 5501.009766 52.944599 1383.109985 53.038502 2059.320068 54.768398 1549.920044 55.0541 219783.625 57.0574 2062.23999 59.352501 1572.150024 60.971298 1309.560059 63.585602 1574.920044 65.2015 1849.869995 68.917 1405.800049 70.831001 1298.430054 71.419701 1433.790039 72.080597 1467560.625 72.087402 4662.100098 72.926102 1450.329956 78.320801 1512.930054 78.726898 1578.709961 79.182701 1507.900024 80.179497 1490.339966 80.741501 1398.219971 84.443802 1656.969971 88.2621 1730.25 94.829201 1545.569946 98.059898 1514826.125 110.823799 1768.170044 114.127701 41054.160156 116.070503 4440535.0 117.101997 26509.5 125.107498 15249.790039 126.769699 1643.069946 128.052704 5006.629883 129.007401 1672.400024 135.743393 1514.170044 143.080795 1870.579956 143.118195 8832.94043 144.065506 42696.5 145.688995 1514.939941 147.588196 1518.599976 147.716904 1534.589966 148.061401 1627.540039 149.549896 1592.619995 154.011993 13449.040039 154.663101 1958.869995 154.676895 1984.97998 158.0737 1569.189941 158.117493 113070.007812 180.027802 3132599.25 197.054398 1967802.25 206.358505 1536.890015 207.531403 1543.550049 208.541794 1943.560059 214.900604 2069.659912 231.066498 1519.359985 237.141403 1639.98999 242.345993 1729.949951 242.752304 1691.680054 244.521393 1656.040039 251.101196 7063.319824 270.28891 1726.890015 273.930298 1954.22998 282.365295 1443.319946 284.156097 1718.569946 296.123108 197226.296875 296.157288 3400.179932 317.952209 1531.180054 322.101898 8174.830078 327.227509 1663.27002 345.282196 1567.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013937799 PEPMASS=382.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="(R,R)-Benthiavalicarb-isopropyl_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C1=NC2=C(S1)C=C(F)C=C2 INCHI=InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 INCHIAUX=USRKFGIXLGKMKU-ABAIWWIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937799 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937799 SCANS=4018 40.155499 1482.02002 41.0383 2208.26001 41.038601 1768.160034 41.526299 1551.0 41.7938 1482.01001 42.033699 1730.469971 43.054298 2026.569946 43.408199 1470.560059 44.0495 1836.329956 44.791302 1326.079956 45.968399 1353.099976 46.221699 1462.119995 46.430698 1526.180054 48.938702 1333.199951 49.5256 1471.189941 52.9174 7197.240234 52.9179 3761.97998 52.919701 13423.150391 52.9203 4590.450195 53.038399 8437.910156 53.831001 1694.219971 55.054001 543181.5625 55.4781 1421.0 56.0495 4235.930176 56.357201 1506.609985 57.057098 22154.669922 58.667099 1553.439941 61.034302 1386.27002 63.9701 1545.400024 66.596802 1551.430054 67.874298 1731.97998 70.064903 7167.759766 70.069298 1629.98999 72.080498 2264911.25 72.085197 17397.699219 72.232101 1713.73999 72.957497 1493.709961 74.0233 1722.969971 76.743797 1430.130005 77.397102 1606.75 83.029503 1658.98999 89.267502 1616.72998 91.587097 1529.359985 92.391998 1712.630005 94.560097 1506.339966 98.059799 1514400.75 99.5299 1407.589966 100.879601 1844.98999 102.650002 1506.369995 102.923203 1506.140015 104.429298 1578.140015 106.878098 1563.23999 107.977303 1565.930054 114.127502 32358.519531 116.070396 2937644.75 116.379402 1727.72998 125.1073 14475.009766 127.001099 21600.130859 127.663696 1499.930054 135.318497 1619.23999 143.118393 1825.380005 154.011993 50970.191406 154.676804 2072.120117 158.117401 7712.970215 168.042404 1616.060059 179.431305 4117.330078 180.027695 5065234.0 180.626694 3970.030029 182.709 1556.150024 193.936493 1583.5 195.9953 4292.899902 197.054306 427684.40625 208.268799 1659.329956 217.116699 1593.0 226.063797 2409.830078 233.0802 1632.76001 248.358505 1708.319946 253.770798 1699.52002 260.498688 1992.47998 275.772705 1551.290039 277.636414 1750.599976 279.4021 1458.51001 287.641602 1874.219971 296.037994 1433.560059 304.837585 1911.77002 306.301208 1771.780029 310.065704 1683.719971 324.813599 1960.430054 331.663208 2165.429932 346.601715 1599.969971 357.526001 1578.189941 362.048004 1622.800049 END IONS BEGIN IONS TITLE=CCMSLIB00013937800 PEPMASS=382.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="(R,R)-Benthiavalicarb-isopropyl_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C1=NC2=C(S1)C=C(F)C=C2 INCHI=InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 INCHIAUX=USRKFGIXLGKMKU-ABAIWWIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937800 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937800 SCANS=4019 40.728901 1414.469971 41.038399 2208.47998 42.033699 8912.790039 42.1535 1369.27002 42.549198 1639.439941 42.951698 1549.109985 43.053799 1571.689941 43.054199 4924.02002 44.049301 10715.830078 44.625702 1485.02002 46.107601 1494.930054 46.826099 1538.589966 49.054798 1530.790039 49.539299 1391.77002 49.906101 1451.98999 49.942402 1392.949951 50.031601 1492.800049 50.648399 1550.209961 50.723499 1309.359985 51.242001 1692.72998 52.626202 1526.689941 52.916901 1733.969971 52.917999 7660.359863 52.918701 5757.72998 52.919201 11895.790039 52.920399 2669.360107 53.038399 28780.960938 55.054001 959195.6875 55.057098 6175.990234 55.058498 4855.709961 56.049301 11681.530273 56.231701 1750.219971 56.3325 1673.839966 57.057098 40709.808594 60.766201 1569.930054 62.023602 4168.990234 65.944901 1579.26001 66.370796 1565.130005 66.605797 1653.369995 68.4002 1564.130005 68.802902 1676.849976 68.866798 1465.0 70.065102 9634.330078 72.080498 2303492.25 74.023399 8679.790039 74.178902 1744.890015 75.374901 1519.920044 78.454803 1481.280029 80.945297 1401.390015 83.029198 15331.490234 85.252899 1865.329956 88.5028 1525.02002 92.586304 1454.670044 98.059799 1475812.375 104.426399 1806.140015 107.886497 1611.219971 111.060097 1545.569946 113.343803 1524.310059 114.127502 5760.080078 115.301498 1709.920044 116.070396 1291316.75 117.959999 1407.77002 125.107101 4587.759766 126.991302 2744.919922 127.001099 301475.625 128.876099 1543.060059 134.141998 1746.640015 137.505997 1497.25 154.011993 103664.710938 154.678696 1562.439941 179.436295 1724.349976 180.027695 5133836.5 181.029999 2125.629883 184.040695 1568.890015 184.811096 1731.609985 189.652298 1464.52002 195.994003 2067.25 197.054596 28944.25 213.386505 1583.189941 240.274002 1801.219971 249.632904 1617.26001 255.703598 1760.77002 257.6716 1995.619995 264.057007 1498.150024 277.47821 1700.469971 316.908203 1843.180054 349.391693 1548.699951 362.132202 2244.530029 END IONS BEGIN IONS TITLE=CCMSLIB00013937801 PEPMASS=382.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="(R,R)-Benthiavalicarb-isopropyl_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C1=NC2=C(S1)C=C(F)C=C2 INCHI=InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 INCHIAUX=USRKFGIXLGKMKU-ABAIWWIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937801 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937801 SCANS=4020 40.575699 1981.949951 41.038399 19227.869141 41.812302 1708.050049 42.033699 19684.560547 42.048 1905.459961 43.0541 10442.209961 44.049301 22782.089844 44.146301 1998.76001 47.2925 1926.030029 48.059601 1958.22998 52.917099 3928.899902 52.917801 4503.419922 52.919102 9865.709961 52.9198 6961.609863 52.920399 2391.550049 53.0383 47207.859375 54.941601 1804.01001 55.017601 2156.949951 55.054001 1432673.375 55.057098 19712.560547 55.058601 29929.630859 56.012901 9278.080078 56.049198 23957.310547 57.056999 84872.1875 57.633801 1807.369995 58.994701 2169.629883 62.023399 14824.580078 68.233704 2005.689941 68.255898 1674.160034 70.028603 4395.370117 70.064796 15046.870117 72.080498 2079576.875 75.441002 1785.780029 83.0289 103254.421875 88.525299 1687.319946 94.7276 2138.550049 96.160202 1931.880005 98.059799 1071192.25 109.044899 2091.540039 109.369797 1751.23999 109.6418 1707.73999 110.241302 1940.680054 112.931602 2128.540039 116.070396 402395.21875 116.078499 1303.76001 127.000999 1497136.625 130.022293 1753.26001 130.183502 2046.709961 134.844498 1842.910034 140.009598 1997.550049 140.310303 1895.069946 144.069504 2653.649902 146.041702 2060.110107 147.046707 2052.879883 148.056503 1921.920044 152.009201 2305.810059 153.017197 2885.639893 154.011993 198287.046875 154.578293 2154.600098 164.926697 2044.02002 180.027695 4415600.0 181.030701 1978.410034 190.552399 1812.180054 194.085495 2175.820068 195.994095 2041.900024 196.443497 2051.689941 226.910202 2006.579956 273.170013 1954.98999 287.713501 2068.100098 293.038208 2100.389893 316.557404 1756.369995 319.640289 2217.149902 356.26059 2328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013937802 PEPMASS=382.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="(R,R)-Benthiavalicarb-isopropyl_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C1=NC2=C(S1)C=C(F)C=C2 INCHI=InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 INCHIAUX=USRKFGIXLGKMKU-ABAIWWIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937802 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937802 SCANS=4021 41.038399 22574.019531 42.033699 29783.019531 42.035599 1682.910034 42.406502 1852.180054 43.054199 2743.399902 44.049301 30605.640625 46.314899 2045.410034 46.772202 1682.050049 51.320301 1679.819946 52.917702 12208.110352 52.9184 9116.349609 52.920101 5649.970215 52.921001 2259.030029 53.0149 2225.409912 53.038399 68176.617188 55.054001 1659382.25 55.057098 8120.029785 55.058601 8788.69043 56.012901 16725.980469 56.049301 45455.199219 56.0518 1727.51001 56.249401 1799.77002 57.013302 5920.22998 57.057098 147414.90625 58.9949 22184.960938 62.023499 20218.910156 62.062 1711.329956 68.454903 1723.189941 68.649696 2135.080078 68.794899 1719.650024 70.028503 8466.839844 70.065002 8658.459961 72.080498 1512566.75 72.346901 2126.649902 76.138 1943.880005 81.471001 1646.209961 83.0289 514459.65625 83.0345 1981.900024 84.728104 1775.699951 86.4953 1832.73999 97.734596 2087.800049 98.059898 515110.40625 99.781303 1730.410034 103.775101 1940.819946 108.623596 2212.469971 108.722801 1936.900024 109.044701 27842.160156 112.061699 1649.530029 116.070396 93874.132812 127.001099 3130226.0 129.016495 6188.680176 136.055695 16478.529297 137.106705 1933.660034 137.350494 2267.330078 138.192307 2393.149902 146.040207 4860.5 147.047806 7206.029785 148.055801 8586.679688 152.008606 5308.609863 153.016495 15004.769531 153.997803 4388.169922 154.011993 323697.90625 154.664703 4537.180176 156.649307 1908.52002 180.027695 2647122.5 187.671295 2211.810059 196.329407 2006.579956 201.473801 1760.319946 213.774994 1724.380005 216.135696 2163.429932 227.555496 1824.109985 255.130005 1865.72998 292.422913 1888.119995 294.160706 1731.359985 319.491211 1997.319946 328.651489 2127.560059 368.022888 1783.890015 END IONS BEGIN IONS TITLE=CCMSLIB00013937803 PEPMASS=382.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="(R,R)-Benthiavalicarb-isopropyl_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C1=NC2=C(S1)C=C(F)C=C2 INCHI=InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1 INCHIAUX=USRKFGIXLGKMKU-ABAIWWIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937803 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937803 SCANS=4022 52.561901 2011.640015 53.038399 39661.980469 55.0541 792480.375 56.012901 9859.790039 56.049301 34020.308594 56.522999 1662.579956 57.013401 23768.449219 57.0541 1812.76001 57.057098 101435.1875 58.994801 6248.25 61.056599 2047.150024 62.022999 1801.72998 62.627499 1806.709961 66.034103 1861.199951 66.922302 1789.719971 67.3339 1881.98999 69.333801 1864.280029 70.028999 2254.949951 70.064903 4737.379883 72.080597 1607689.5 73.904701 2018.550049 74.023598 2402.070068 83.023499 3834.040039 83.028999 723894.8125 83.033501 6637.97998 89.142998 1722.930054 97.896698 1792.680054 98.059898 959671.0 109.044502 15883.669922 113.039597 6270.060059 114.127701 11604.759766 115.212196 1950.76001 116.070503 1432872.875 118.671799 1741.329956 123.035202 2450.330078 125.580002 1720.22998 127.001099 1639956.5 140.090393 1905.76001 142.006195 2209.649902 146.041397 1715.97998 147.661804 3405.5 147.665894 7173.370117 147.671402 9149.459961 147.6754 15180.0 147.679504 5978.939941 147.695999 25505.210938 147.702499 10732.700195 147.707199 13818.280273 147.711304 3496.340088 148.055801 5499.149902 152.009094 2358.070068 153.0168 5493.77002 153.997803 2771.929932 154.0121 262400.84375 155.7117 2049.209961 161.010498 2325.310059 179.432602 2041.719971 180.027802 5546687.0 181.030594 1899.77002 190.741806 1732.339966 195.996399 1897.48999 197.054398 357839.8125 198.013397 1862.73999 200.834702 2205.899902 209.784607 1883.439941 218.117493 2031.48999 240.461304 2001.369995 269.199005 1726.079956 280.191101 1851.680054 296.124298 9951.759766 364.032288 1916.959961 390.034607 2084.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013937804 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfoxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) INCHIAUX=FNCMBMZOZQAWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937804 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937804 SCANS=4023 122.072502 317420.3125 168.060303 139174.8125 170.039505 205790.15625 185.063004 17354566.0 242.084595 891526.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013937805 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfoxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) INCHIAUX=FNCMBMZOZQAWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937805 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937805 SCANS=4024 107.049103 92458.148438 121.064796 104056.476562 122.072601 2553003.5 123.080299 20781.699219 136.088303 56623.070312 137.059692 37099.710938 138.067596 49172.898438 141.037003 23830.869141 153.036896 72241.320312 168.060394 1929351.25 169.031693 15437.870117 170.039597 2903477.0 185.063202 8790139.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937806 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfoxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) INCHIAUX=FNCMBMZOZQAWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937806 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937806 SCANS=4025 44.9795 20744.009766 52.917599 8221.110352 52.919201 10634.139648 52.9202 3674.639893 55.017899 4775.390137 77.038597 34518.269531 79.054199 45511.089844 81.069801 8243.75 91.054199 69168.296875 93.069801 24060.699219 94.077599 24483.009766 95.049004 52639.480469 103.0541 32433.970703 104.061996 9325.129883 105.069801 5900.870117 107.049103 584838.0625 108.0569 20195.539062 109.064697 125430.1875 121.064796 403538.125 121.739197 6110.680176 122.072601 5509964.5 122.407402 7434.22998 123.043999 9442.80957 123.080002 25538.019531 125.041901 4530.600098 135.080399 7971.27002 136.088196 73092.140625 137.059692 38437.269531 138.067505 104970.0625 139.057495 7545.529785 141.036804 19620.599609 151.021194 7069.540039 152.029007 177843.546875 153.036804 1137316.75 167.052704 10603.849609 168.060303 3177621.25 169.031906 6630.919922 169.491394 5428.350098 170.039505 4489464.5 170.589798 5661.049805 171.041901 5291.850098 185.063095 1609469.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937807 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfoxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) INCHIAUX=FNCMBMZOZQAWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937807 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937807 SCANS=4026 44.979301 243174.734375 77.038498 152780.515625 79.0541 171907.125 91.0541 233663.84375 95.049004 237845.6875 107.049103 1937610.0 109.064697 896250.25 121.064796 604471.5 122.072601 6502125.0 152.029099 381597.0625 153.036804 2830537.25 168.060303 1400100.5 170.039597 1608582.375 END IONS BEGIN IONS TITLE=CCMSLIB00013937808 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfoxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) INCHIAUX=FNCMBMZOZQAWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937808 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937808 SCANS=4027 44.979198 828391.625 77.038399 329377.59375 79.054001 412535.375 91.054001 429429.90625 95.048897 508193.625 103.054001 107462.867188 107.048897 3653414.0 109.064598 1846219.75 121.064598 732941.875 122.072403 3691014.25 151.021103 218852.953125 152.0289 274299.90625 153.036697 1946235.75 168.060196 266384.09375 170.039398 241751.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013937809 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfoxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) INCHIAUX=FNCMBMZOZQAWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937809 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937809 SCANS=4028 44.979099 1325744.875 51.022701 130416.828125 77.0383 564614.0 79.054001 684132.125 81.069603 127354.617188 91.054001 673362.3125 95.048897 805727.6875 107.048897 4070882.75 109.064598 1722075.625 121.064598 813391.375 122.072502 1165478.625 151.021194 269979.90625 153.036896 597987.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937810 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methiocarb sulfoxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) INCHIAUX=FNCMBMZOZQAWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937810 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937810 SCANS=4029 44.979198 863719.625 51.0228 283198.625 65.038399 186299.375 77.038399 679750.125 79.0541 402846.78125 91.0541 519230.5 94.041199 148341.84375 95.049004 693383.625 107.049103 2274663.0 109.064697 908595.625 121.064796 556522.1875 122.072601 3177039.0 151.021301 138340.6875 152.029099 191609.15625 153.036896 1304828.5 168.060394 1065710.125 170.039597 1354048.0 185.063095 215237.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937811 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Hydroxycarbofuran_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2O INCHI=InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) INCHIAUX=RHSUJRQZTQNSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937811 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937811 SCANS=4030 58.028599 84328.320312 135.080399 141700.5 145.064697 62371.679688 163.075302 2357939.5 181.0858 4695976.0 207.065201 65812.421875 220.096893 125355.492188 238.107407 76408.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013937812 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Hydroxycarbofuran_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2O INCHI=InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) INCHIAUX=RHSUJRQZTQNSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937812 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937812 SCANS=4031 41.038502 73127.523438 43.0541 124889.257812 58.028599 276483.125 71.049004 36288.949219 95.049004 33681.738281 107.049004 310086.5625 117.069702 188559.53125 121.064697 45654.46875 135.080307 1330588.25 145.064697 571920.25 163.075302 2688087.0 181.0858 954438.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937813 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Hydroxycarbofuran_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2O INCHI=InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) INCHIAUX=RHSUJRQZTQNSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937813 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937813 SCANS=4032 41.038399 94793.398438 43.017601 58578.121094 43.054001 100079.117188 53.0383 39009.238281 58.0285 392859.96875 91.053902 60495.648438 95.048798 191239.84375 107.048897 1288614.25 107.085297 33859.230469 115.054001 174985.984375 117.069603 861775.5 121.064598 56194.921875 123.0439 42332.441406 127.054001 32734.140625 135.0802 1409937.0 145.064606 753053.1875 163.075302 709935.125 181.085907 43885.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013937814 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Hydroxycarbofuran_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2O INCHI=InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) INCHIAUX=RHSUJRQZTQNSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937814 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937814 SCANS=4033 41.038399 102297.5625 43.0177 99585.25 43.0541 76220.171875 53.038399 39379.328125 58.0285 444388.78125 77.038399 47399.890625 79.054001 63065.53125 91.054001 288802.03125 95.048897 317612.78125 107.049004 1661734.5 115.0541 592429.9375 117.069702 940722.25 123.043999 62374.648438 127.0541 48484.261719 135.080307 398707.375 145.064697 284820.1875 163.075302 66672.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013937815 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Hydroxycarbofuran_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2O INCHI=InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) INCHIAUX=RHSUJRQZTQNSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937815 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937815 SCANS=4034 41.0383 97314.8125 43.017601 131666.234375 43.054001 51343.019531 53.0383 33622.859375 58.0284 441226.15625 65.0383 40524.140625 77.0382 136565.296875 79.053902 120396.921875 91.053802 613015.0 95.048798 398502.34375 102.045998 33593.238281 105.044296 25891.519531 107.048798 1252847.5 115.053902 832630.375 116.061699 55679.429688 117.069504 470371.84375 123.043701 67241.4375 127.053802 57011.890625 135.080093 55809.039062 145.064499 77432.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013937816 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Hydroxycarbofuran_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2O INCHI=InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) INCHIAUX=RHSUJRQZTQNSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937816 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937816 SCANS=4035 41.0383 82441.5 43.017601 144593.171875 43.054001 33158.519531 51.022701 31338.669922 53.0383 31405.449219 55.017601 27248.490234 58.0284 379466.09375 65.0382 103946.5 77.0382 241829.15625 79.053902 129033.6875 81.033203 26295.839844 91.053802 774881.5625 95.048798 473209.46875 102.045998 74772.578125 105.044403 41834.949219 107.048798 672756.6875 115.053902 764202.0 116.061699 55188.488281 117.069504 140340.8125 123.043701 41958.960938 127.053802 34676.460938 145.064407 24841.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013937817 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3-Hydroxycarbofuran_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2O INCHI=InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) INCHIAUX=RHSUJRQZTQNSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937817 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937817 SCANS=4036 43.017601 103914.992188 51.022701 76689.0 58.0284 316441.59375 65.0382 121270.8125 77.0382 147331.40625 79.053902 63836.328125 91.053902 413734.1875 95.048798 321921.46875 102.046097 49826.371094 107.048798 905506.25 115.053902 524336.5 117.069504 464574.78125 123.043701 42413.808594 135.080093 320634.96875 145.064499 208989.671875 163.075104 100692.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013937818 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethirimol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(NCC)N=C1C INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) INCHIAUX=BBXXLROWFHWFQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937818 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937818 SCANS=4037 43.027599 6064.819824 43.0294 5004.850098 52.917099 2877.26001 52.917702 8689.280273 52.919201 10061.80957 52.919899 5757.089844 71.060699 7161.0 98.059799 13543.530273 121.028198 22433.720703 138.066803 8554.469727 140.106796 158909.515625 150.103104 12398.099609 165.1026 6212.509766 167.106003 21330.320312 182.128693 88003.789062 193.133408 56553.46875 209.408295 30022.560547 210.160095 27484846.0 210.915894 30810.230469 211.107895 7944.97998 211.142899 5670.75 211.162994 201611.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013937819 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethirimol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(NCC)N=C1C INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) INCHIAUX=BBXXLROWFHWFQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937819 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937819 SCANS=4038 69.008301 77210.34375 70.065002 78018.78125 71.060303 159521.3125 97.039597 149737.046875 98.059998 689691.75 140.106995 4364345.5 150.1026 302412.75 165.102295 401012.5 166.097595 80633.476562 167.105392 236951.078125 182.128799 1420949.0 193.133606 1177796.125 210.160095 12904888.0 211.163101 94243.367188 END IONS BEGIN IONS TITLE=CCMSLIB00013937820 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethirimol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(NCC)N=C1C INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) INCHIAUX=BBXXLROWFHWFQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937820 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937820 SCANS=4039 43.028999 397693.9375 55.0541 211017.8125 69.008202 464221.0 70.065002 843210.5625 71.060303 839666.1875 81.069801 216078.875 95.085403 268006.96875 97.039597 434667.03125 98.059998 4360204.5 107.072899 359627.21875 122.071297 144726.203125 122.096397 209622.9375 138.066299 378568.8125 139.074097 326356.75 140.106903 6242200.0 150.1026 395917.59375 165.102295 826229.25 167.105301 359370.03125 182.128799 1122999.875 193.133606 824687.6875 210.160095 1903540.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937821 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethirimol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(NCC)N=C1C INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) INCHIAUX=BBXXLROWFHWFQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937821 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937821 SCANS=4040 42.033699 193271.578125 43.0289 978240.5625 53.038399 174105.109375 55.054001 454829.71875 67.054001 331576.375 69.008202 620841.6875 70.064903 2011286.75 71.060204 932600.0 81.069702 202842.0 83.0728 195586.9375 93.069702 119832.65625 95.060204 317343.0625 95.085403 265794.15625 96.044296 254845.90625 97.039497 174777.9375 98.059898 4714824.0 107.0728 479385.28125 111.079002 105008.210938 122.071198 148712.546875 122.096397 107213.523438 138.066193 580865.75 139.074005 309302.6875 140.106995 1652844.875 150.1026 133097.296875 165.102402 240633.03125 182.128998 164908.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013937822 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethirimol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(NCC)N=C1C INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) INCHIAUX=BBXXLROWFHWFQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937822 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937822 SCANS=4041 42.033699 329196.625 43.0289 1449258.75 53.038399 357249.65625 55.017601 171178.734375 55.054001 501862.375 67.054001 389150.40625 68.049202 175281.625 69.008102 579105.0 69.057098 118573.960938 70.064903 2054809.375 71.060097 547989.5 82.064903 162756.65625 83.072701 307008.375 95.060097 269024.46875 96.044197 376119.53125 98.059799 2134160.0 107.072701 318000.625 110.070999 194473.3125 138.065994 337919.25 140.106796 186093.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013937823 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethirimol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(NCC)N=C1C INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) INCHIAUX=BBXXLROWFHWFQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937823 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937823 SCANS=4042 41.038399 116862.921875 42.0336 455782.8125 43.0289 1670443.625 44.049301 94874.953125 53.0383 467053.21875 54.0336 101106.726562 55.017601 210520.0 55.028801 140275.203125 55.054001 380419.6875 65.0383 116571.96875 66.046097 120026.539062 67.053902 278504.90625 68.049202 297827.375 69.008102 474785.8125 69.056999 114437.78125 70.064796 1342911.125 71.060097 244282.0625 79.053902 80854.117188 80.049202 87552.953125 82.064796 219302.9375 83.072701 234697.3125 95.048897 85709.460938 95.060097 140320.09375 96.044098 277452.15625 96.055397 89527.59375 98.0597 632825.9375 107.072701 152855.953125 110.070999 223702.484375 138.065903 107342.992188 END IONS BEGIN IONS TITLE=CCMSLIB00013937824 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ethirimol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(NCC)N=C1C INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) INCHIAUX=BBXXLROWFHWFQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937824 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937824 SCANS=4043 42.0336 410100.03125 43.028801 1350385.125 53.0383 248074.3125 55.053902 276572.8125 67.053902 205075.09375 68.049202 193060.15625 69.008003 473781.09375 70.064796 1124029.0 71.060097 463849.1875 95.060097 161863.796875 96.044098 181994.40625 98.0597 2250521.25 107.072701 248079.890625 138.065994 269294.0 139.073807 152674.21875 140.106796 1195926.125 165.102097 181961.9375 182.128693 156190.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013937825 PEPMASS=295.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfoxide; Mesulfenfos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)=O INCHI=InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 INCHIAUX=DLAPIMGBBDILHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937825 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937825 SCANS=4044 105.069504 63923.289062 201.039795 264935.0625 232.031403 140133.21875 264.003601 307134.84375 278.019196 109251.84375 279.998505 570978.5 295.021912 3948058.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937826 PEPMASS=295.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfoxide; Mesulfenfos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)=O INCHI=InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 INCHIAUX=DLAPIMGBBDILHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937826 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937826 SCANS=4045 93.009903 91438.257812 104.061897 282852.46875 105.069801 425331.15625 111.026199 130906.109375 124.982002 81773.703125 127.015404 926488.0625 135.026199 64401.5 136.033997 73279.179688 137.041901 97116.90625 138.013306 93310.75 139.021103 167584.796875 142.992599 176409.34375 152.982697 111057.601562 153.990494 322821.90625 154.044601 162515.125 166.998398 56765.121094 169.014099 49129.589844 169.985504 96629.21875 170.021698 301429.375 199.051804 56655.160156 200.005402 82224.273438 201.0401 139248.203125 232.031693 413600.65625 261.988098 155714.03125 262.995911 77810.15625 264.003815 203608.5 278.019287 348606.75 279.998688 1226539.5 295.022095 268207.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937827 PEPMASS=295.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfoxide; Mesulfenfos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)=O INCHI=InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 INCHIAUX=DLAPIMGBBDILHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937827 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937827 SCANS=4046 78.046204 144361.15625 78.994202 204568.734375 93.009804 282735.71875 104.061897 330202.53125 105.069702 580108.1875 111.026199 406584.125 124.982002 310126.1875 127.015404 3548481.75 135.026199 134822.40625 137.041794 173715.1875 139.021103 247290.4375 142.992599 685083.9375 152.982605 375198.34375 153.990494 430363.0625 169.014008 232022.703125 169.985397 254417.9375 170.021698 193129.0625 200.005493 241906.3125 232.031799 203654.46875 279.998901 167498.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013937828 PEPMASS=295.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfoxide; Mesulfenfos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)=O INCHI=InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 INCHIAUX=DLAPIMGBBDILHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937828 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937828 SCANS=4047 46.994701 82346.382812 77.0382 88316.601562 78.045998 323235.5 78.994003 756829.0 91.053902 164556.3125 93.009598 224753.765625 95.048798 163447.875 104.061699 161530.15625 105.069504 411056.3125 109.010399 240587.234375 110.018204 227193.40625 111.026001 263880.21875 121.0103 126567.882812 122.018204 119116.890625 123.026001 105514.773438 124.981796 372040.625 127.015198 3900097.5 135.026001 102664.242188 137.005295 126873.390625 139.020905 94492.53125 141.990204 85752.28125 142.992401 874835.9375 152.982407 477415.75 153.990295 162659.671875 168.986893 149108.859375 169.013794 259032.375 169.985306 91070.929688 200.005295 146839.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013937829 PEPMASS=295.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfoxide; Mesulfenfos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)=O INCHI=InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3 INCHIAUX=DLAPIMGBBDILHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937829 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937829 SCANS=4048 44.979198 156277.171875 46.967899 102548.929688 46.994801 205049.640625 77.0383 141212.359375 78.046097 371447.96875 78.994102 1252367.375 91.054001 246850.21875 93.009804 143281.53125 95.048897 248530.796875 97.010498 92621.039062 105.069702 246218.859375 109.010498 349446.96875 110.018303 324094.5625 121.010498 205748.046875 122.018303 116709.671875 123.0261 91769.59375 124.981903 231398.984375 127.015297 2435441.5 135.026199 94430.039062 137.005402 106682.859375 142.992493 575448.3125 152.982605 436268.0625 168.987106 248435.96875 169.013901 129781.773438 END IONS BEGIN IONS TITLE=CCMSLIB00013937830 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SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoprophos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)SCCC INCHI=InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 INCHIAUX=VJYFKVYYMZPMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937842 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937842 SCANS=4061 41.038399 346524.75 43.054001 243589.34375 52.919102 18173.230469 64.9785 60914.011719 77.041603 12867.290039 78.939903 24111.240234 94.917099 60273.808594 96.9505 1127303.75 102.976402 8783.519531 112.927696 207917.703125 114.961098 4520603.0 116.965302 8398.639648 128.977005 12330.799805 130.938293 972301.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937843 PEPMASS=243.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoprophos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)SCCC INCHI=InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 INCHIAUX=VJYFKVYYMZPMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937844 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937844 SCANS=4063 41.038399 217670.78125 41.038799 34595.75 43.054001 81317.226562 43.054501 12619.879883 46.967899 43514.050781 46.968399 7128.569824 52.918301 12545.889648 53.013302 7385.790039 64.9785 545819.4375 78.940002 201593.953125 94.917198 339396.6875 96.9506 821524.75 98.9841 5077.470215 112.927803 134710.75 114.947899 14493.219727 114.961197 3315573.5 116.965401 4768.310059 128.9767 7241.779785 130.938293 29602.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013937845 PEPMASS=243.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ethoprophos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)SCCC INCHI=InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3 INCHIAUX=VJYFKVYYMZPMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937845 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937845 SCANS=4064 46.967899 150337.9375 53.013199 5821.379883 62.945202 11501.650391 64.978401 523384.40625 77.041702 10360.830078 78.939903 214750.703125 79.9478 4823.740234 94.917099 268025.625 96.9505 412808.6875 112.927696 131563.65625 114.961098 3718627.5 116.965302 8403.55957 128.976807 10345.259766 130.938293 832189.0 138.997299 8469.150391 147.666397 13934.740234 147.674896 23058.0 147.695999 25511.310547 147.7061 20056.919922 147.714005 6672.640137 172.985504 8328.360352 END IONS BEGIN IONS TITLE=CCMSLIB00013937846 PEPMASS=360.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etoxazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F INCHI=InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 INCHIAUX=IXSZQYVWNJNRAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937846 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937846 SCANS=4065 52.917198 9649.150391 52.9188 12907.969727 52.919498 12899.019531 57.069801 69749.867188 121.064697 62086.558594 141.014694 352438.125 141.026001 5270.970215 147.080307 40790.941406 158.041199 112941.359375 165.091003 53979.269531 175.111893 22628.300781 177.127396 538396.6875 203.143097 84516.21875 261.108612 26676.509766 304.114502 239170.3125 317.1716 129646.460938 360.177094 2150008.5 361.181091 13132.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013937847 PEPMASS=360.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etoxazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F INCHI=InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 INCHIAUX=IXSZQYVWNJNRAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937847 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937847 SCANS=4066 41.038502 45255.960938 57.069801 695744.6875 91.054199 69644.859375 119.049103 62941.308594 121.064796 328980.3125 141.014694 4823955.5 147.080505 212016.484375 158.041306 389784.15625 165.091095 78075.679688 175.111801 76570.15625 177.127502 1111183.25 182.041397 41907.519531 203.143204 252713.609375 219.161896 80094.390625 233.077499 50553.308594 261.108887 91929.398438 304.114685 266964.78125 317.171814 64947.011719 360.177399 139937.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013937848 PEPMASS=360.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etoxazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F INCHI=InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 INCHIAUX=IXSZQYVWNJNRAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937848 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937848 SCANS=4067 41.038399 68866.0 44.049301 15629.75 57.069698 862218.3125 57.072899 14319.730469 91.054001 200550.78125 107.049004 18590.380859 119.049004 125864.34375 119.085403 43154.800781 121.064697 151064.359375 137.059692 15690.879883 140.030807 24636.859375 141.014603 7968783.0 142.018005 17348.880859 147.080399 133099.296875 158.041199 243409.671875 159.080399 46191.121094 162.104004 21861.550781 163.111801 20015.310547 175.111603 20701.550781 176.119293 16599.490234 177.127396 317826.375 182.041 23269.759766 188.119598 18060.529297 203.143204 42484.429688 204.138199 14585.169922 219.161896 33336.71875 233.077393 36253.980469 304.114105 13603.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013937849 PEPMASS=360.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etoxazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F INCHI=InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 INCHIAUX=IXSZQYVWNJNRAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937849 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937849 SCANS=4068 41.038399 70127.84375 57.069599 685326.25 63.0229 19168.929688 91.053902 282144.96875 111.023804 43920.480469 113.0196 42164.46875 119.048798 88955.796875 119.085297 42009.21875 121.064499 56275.050781 131.030106 29546.070312 140.030396 37637.371094 141.014404 8045467.0 141.025208 166457.75 142.017807 18550.779297 147.0802 43074.429688 158.041 89981.203125 159.0802 77314.632812 162.103699 33753.070312 173.095703 21871.449219 177.127106 56289.519531 204.138107 31439.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013937850 PEPMASS=360.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etoxazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F INCHI=InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 INCHIAUX=IXSZQYVWNJNRAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937850 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937850 SCANS=4069 41.038502 76554.398438 52.9189 15882.389648 57.069801 471104.65625 63.0229 90936.976562 83.029198 24995.560547 91.054199 336278.46875 107.049301 15259.339844 111.0242 196747.5625 113.019897 185723.375 117.069901 19597.990234 119.049301 38667.078125 119.0858 27288.570312 121.064903 21844.509766 129.070099 20664.089844 131.030594 142737.953125 131.049393 24240.529297 131.085693 21292.939453 140.031006 39647.941406 141.014893 6470765.5 141.025497 795190.75 147.080795 34341.769531 158.041702 18875.919922 159.080795 67921.0 162.104401 16969.660156 173.096405 23792.660156 204.139008 18946.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013937851 PEPMASS=360.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etoxazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F INCHI=InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 INCHIAUX=IXSZQYVWNJNRAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937851 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937851 SCANS=4070 41.038399 62834.429688 57.069599 283975.875 63.022701 350377.8125 83.028801 48855.699219 91.053902 363888.875 93.013298 34837.101562 109.028198 19790.609375 111.023804 434080.1875 113.019501 502480.96875 117.069603 32216.380859 129.069702 30616.480469 131.030106 336449.1875 131.048798 52821.761719 131.085297 36604.929688 140.030502 31772.710938 141.014496 4185799.75 141.025696 1644446.0 147.0802 23791.369141 148.030304 29030.189453 159.0802 39042.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013937852 PEPMASS=360.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Etoxazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F INCHI=InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 INCHIAUX=IXSZQYVWNJNRAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937852 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937852 SCANS=4071 57.069698 333388.09375 62.0149 27214.269531 63.022701 581226.0625 83.0289 23117.050781 91.054001 287930.53125 93.013298 82339.109375 100.017899 21114.710938 111.023903 251592.875 113.0196 413073.9375 115.0541 18150.029297 117.069702 22347.099609 119.048897 59426.339844 119.085403 31784.490234 121.064598 62095.570312 129.069794 23673.539062 131.030197 222303.53125 131.048904 33378.308594 131.085297 18591.849609 140.030594 31532.240234 141.014694 6241777.0 141.025406 843271.875 142.0186 17709.109375 147.080399 68197.609375 147.679993 17224.449219 147.696396 17441.689453 147.703796 22386.990234 148.030396 17198.599609 158.041199 119558.953125 159.080399 51695.960938 162.104004 17673.660156 177.127396 142490.453125 203.143204 21736.740234 204.138306 20792.070312 219.161896 17505.410156 233.077301 28857.179688 304.114502 32286.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013937853 PEPMASS=214.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Omethoate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=O)(OC)OC INCHI=InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) INCHIAUX=PZXOQEXFMJCDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937853 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937853 SCANS=4072 61.010502 612389.3125 88.0214 266570.71875 104.016403 131447.40625 127.015404 218363.046875 128.976898 75754.039062 142.992493 7190597.0 154.992493 1216342.0 182.003494 212170.015625 182.987396 6964128.0 196.019104 2126623.5 214.029602 2149476.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937854 PEPMASS=214.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Omethoate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=O)(OC)OC INCHI=InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) INCHIAUX=PZXOQEXFMJCDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937854 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937854 SCANS=4073 61.010502 1190393.125 104.016403 499865.78125 124.982002 3118417.0 127.015404 2420298.0 142.992599 8655654.0 154.992599 2027117.875 182.987503 669102.9375 196.019196 284975.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013937855 PEPMASS=214.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Omethoate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=O)(OC)OC INCHI=InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) INCHIAUX=PZXOQEXFMJCDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937855 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937855 SCANS=4074 44.049301 193324.609375 61.010399 399767.875 72.044098 141598.8125 76.021301 304380.875 78.994102 480525.34375 104.016197 410195.46875 109.0047 173740.46875 124.981903 2911700.75 127.015297 7065974.0 142.992493 6788213.5 154.992493 298354.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013937856 PEPMASS=214.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Omethoate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=O)(OC)OC INCHI=InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) INCHIAUX=PZXOQEXFMJCDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937856 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937856 SCANS=4075 42.033699 92755.179688 44.049301 289212.46875 44.979198 177764.265625 46.967999 86865.609375 46.994801 311016.21875 61.010399 152667.78125 62.0182 101124.273438 72.044197 77799.8125 76.021301 339318.40625 78.994102 1808102.875 97.0047 80912.390625 104.016296 167871.125 109.004799 161531.6875 110.966301 46369.511719 111.020401 50894.539062 124.982002 1515939.0 127.015297 7487100.5 128.976807 64360.28125 142.992493 3712417.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937857 PEPMASS=214.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Omethoate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=O)(OC)OC INCHI=InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) INCHIAUX=PZXOQEXFMJCDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937857 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937857 SCANS=4076 42.0336 122968.578125 43.017601 41916.261719 44.049198 359027.3125 44.979099 389874.78125 46.967899 227591.703125 46.994701 614298.375 58.0284 31736.730469 61.0103 84383.75 62.0182 109257.890625 72.043999 35608.320312 76.021202 250286.421875 78.994003 2631560.0 93.009697 48209.949219 97.004601 150386.75 98.983803 35074.71875 104.016197 52793.078125 109.004601 94547.203125 111.020203 22085.289062 124.981796 533555.75 126.031097 21995.699219 127.015099 4524931.5 128.976593 35089.011719 142.992294 1423806.875 END IONS BEGIN IONS TITLE=CCMSLIB00013937858 PEPMASS=214.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Omethoate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=O)(OC)OC INCHI=InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) INCHIAUX=PZXOQEXFMJCDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937858 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937858 SCANS=4077 42.0336 160123.125 43.017601 49106.601562 44.049301 405442.71875 44.979099 583353.5625 46.967899 343810.0 46.994801 715888.1875 48.983601 37975.691406 58.0285 56369.449219 61.010399 46999.269531 62.0182 70202.367188 76.021301 146734.6875 78.994003 1973008.5 93.009697 54963.898438 97.004601 126488.398438 98.983902 46161.199219 109.0047 34353.789062 124.981903 132776.140625 127.015198 1744954.125 142.992401 382062.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013937859 PEPMASS=214.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Omethoate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)CSP(=O)(OC)OC INCHI=InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) INCHIAUX=PZXOQEXFMJCDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937859 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937859 SCANS=4078 42.033699 111735.382812 43.0177 38735.210938 44.049301 304230.84375 44.979198 438715.6875 46.967999 216445.265625 46.994801 373634.59375 58.0285 46347.078125 61.010399 97679.90625 62.018299 51455.878906 72.044197 44743.359375 76.021301 181865.03125 78.994102 1170525.125 93.009804 34849.601562 97.0047 68337.046875 104.016296 108145.398438 111.0205 32051.419922 124.982002 312879.53125 127.015404 3937058.75 128.976807 39419.101562 142.992493 2659905.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937860 PEPMASS=225.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb desmethyl-_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(OC(=O)N(C)C)=C(C)C(C)=N1 INCHI=InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13) INCHIAUX=GTKRZJVAXAQBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937860 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937860 SCANS=4079 42.034 2334.209961 46.065102 78308.703125 52.917801 11173.070312 52.919498 11310.19043 56.013 4418.850098 71.893501 4946.970215 72.044296 6451637.0 72.195702 3959.159912 73.047699 8602.240234 85.075996 255673.09375 98.060097 15331.370117 116.070602 2255.060059 124.039398 16045.519531 137.070999 31017.220703 152.081802 10455.089844 153.090393 11499.679688 154.098099 3803.370117 167.574005 1987.22998 168.113205 5265819.5 169.116394 20248.630859 180.076904 982507.6875 181.144897 383112.3125 225.134705 4705339.0 226.137894 22067.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013937861 PEPMASS=225.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb desmethyl-_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(OC(=O)N(C)C)=C(C)C(C)=N1 INCHI=InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13) INCHIAUX=GTKRZJVAXAQBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937861 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937861 SCANS=4080 46.064999 30541.550781 71.060303 54870.199219 72.044197 10112769.0 83.023903 52517.800781 85.075897 79053.257812 98.059898 427789.4375 109.075996 59461.921875 123.055298 31979.740234 124.039299 116988.882812 136.086899 36257.210938 137.070908 408270.09375 141.065903 45787.671875 153.089706 46568.359375 168.113098 3749916.75 180.076797 464291.6875 181.144806 114135.90625 225.134705 68457.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013937862 PEPMASS=225.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb desmethyl-_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(OC(=O)N(C)C)=C(C)C(C)=N1 INCHI=InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13) INCHIAUX=GTKRZJVAXAQBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937862 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937862 SCANS=4081 44.049301 56554.730469 56.012901 60639.949219 70.064903 29026.910156 71.060204 273997.8125 72.044098 10573367.0 83.023697 275776.625 85.075798 32122.119141 95.060204 194566.046875 98.059799 941590.0625 109.075897 272645.34375 123.055199 41091.621094 124.0392 144716.65625 124.063004 67178.960938 125.070801 34075.121094 136.086899 76546.640625 137.070908 561625.875 141.065796 69354.203125 153.089706 130005.492188 168.113205 988847.3125 180.076904 69824.796875 181.144897 32762.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013937863 PEPMASS=225.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb desmethyl-_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(OC(=O)N(C)C)=C(C)C(C)=N1 INCHI=InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13) INCHIAUX=GTKRZJVAXAQBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937863 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937863 SCANS=4082 42.033699 66530.609375 44.049301 134210.125 55.0541 28077.910156 56.012901 141730.171875 68.049301 49287.410156 69.008202 25409.460938 70.065002 70940.75 71.060303 416963.6875 72.044197 9635385.0 83.023804 392878.15625 95.060303 396995.6875 98.059898 553022.75 109.075996 258768.703125 124.039299 57073.25 124.063103 164740.796875 125.0709 54321.121094 136.087006 24832.640625 137.070999 186104.84375 153.089706 70297.796875 168.113205 108514.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013937864 PEPMASS=225.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb desmethyl-_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(OC(=O)N(C)C)=C(C)C(C)=N1 INCHI=InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13) INCHIAUX=GTKRZJVAXAQBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937864 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937864 SCANS=4083 42.033699 105907.773438 44.0494 206856.234375 53.038502 33193.628906 54.033699 38367.921875 55.0541 25597.880859 56.013 281534.375 57.044601 44031.050781 68.0494 52429.460938 69.008202 29569.169922 69.057198 56861.289062 70.065002 72705.46875 71.060303 362602.84375 72.044296 7447161.0 83.023903 310749.09375 95.060303 360367.0625 98.059998 198470.578125 109.075996 110015.960938 124.063202 137641.9375 125.070999 38170.910156 137.071106 27369.050781 152.082001 19444.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937865 PEPMASS=225.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb desmethyl-_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(OC(=O)N(C)C)=C(C)C(C)=N1 INCHI=InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13) INCHIAUX=GTKRZJVAXAQBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937865 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937865 SCANS=4084 41.038399 16878.009766 42.033699 162554.15625 43.0415 12640.679688 44.049301 244125.875 53.038399 49794.921875 54.0336 56695.828125 55.054001 18485.789062 56.012901 427066.21875 57.044498 66167.117188 65.0383 19179.060547 68.049202 39993.679688 69.008102 30747.720703 69.057098 77873.65625 70.064903 52542.148438 71.060097 273245.40625 72.044098 5016799.0 80.036598 15530.030273 80.049301 13184.519531 83.023697 201214.203125 95.060097 221309.53125 96.068001 15123.259766 98.059799 76802.109375 109.075798 32211.050781 124.062897 57175.410156 125.070801 18841.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013937866 PEPMASS=225.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pirimicarb desmethyl-_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(OC(=O)N(C)C)=C(C)C(C)=N1 INCHI=InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13) INCHIAUX=GTKRZJVAXAQBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937866 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937866 SCANS=4085 42.0336 97647.703125 44.049301 132422.1875 53.0383 27599.869141 54.033501 28455.880859 56.012798 248623.53125 57.044399 35202.28125 68.049202 33885.53125 69.008003 22751.320312 69.056999 31266.619141 70.064903 41296.699219 71.060097 262970.875 72.044098 6068622.0 83.023697 212863.625 95.060097 221956.765625 98.0597 333314.21875 109.075699 138122.65625 124.039001 41432.53125 124.062798 82283.070312 125.070702 29804.849609 137.070694 140993.9375 147.678299 20826.570312 147.698593 26746.189453 153.089401 46192.351562 168.1129 130494.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013937867 PEPMASS=258.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13) INCHIAUX=RJBJMKAMQIOAML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937867 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937867 SCANS=4086 52.917599 8318.330078 52.9188 13080.530273 77.038696 3344.600098 107.048897 53613.378906 121.064598 552356.8125 121.740097 7394.799805 122.072304 6627672.0 122.406601 7473.970215 123.075798 4561.310059 137.059494 295725.5625 137.095901 27700.960938 138.067307 44844.128906 201.057907 1019245.8125 258.080109 16992.740234 258.111786 19317.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013937868 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13) INCHIAUX=RJBJMKAMQIOAML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937868 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937868 SCANS=4087 107.049004 199447.734375 121.064796 206757.015625 122.072502 7936050.0 137.059692 138070.96875 201.058197 73634.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013937869 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13) INCHIAUX=RJBJMKAMQIOAML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937869 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937869 SCANS=4088 58.0285 14711.969727 77.038498 11206.620117 79.054001 75770.671875 81.069603 10325.360352 91.0541 17683.210938 93.069603 13220.780273 94.0774 59811.519531 95.048698 11959.830078 104.061798 33287.460938 107.048897 1269152.125 109.064499 24942.699219 121.064598 276782.90625 122.072403 6757444.5 137.059494 89286.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013937870 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13) INCHIAUX=RJBJMKAMQIOAML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937870 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937870 SCANS=4089 58.0285 22990.669922 77.0383 49454.0 78.046097 30381.470703 79.053902 309216.4375 81.069603 25687.949219 91.053902 52431.460938 93.069603 33974.648438 94.0774 120486.539062 95.048798 72650.859375 103.053902 33482.261719 104.061798 110593.0 107.048897 3467424.5 109.064499 29992.689453 121.064598 563734.1875 122.072304 3449386.75 137.059402 30131.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013937871 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13) INCHIAUX=RJBJMKAMQIOAML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937871 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937871 SCANS=4090 58.0285 36425.179688 77.038399 166288.859375 78.046204 90905.40625 79.054001 627487.4375 81.069702 23312.660156 91.054001 110009.273438 93.069702 63488.550781 94.077499 76574.703125 95.048897 248779.875 103.054001 87723.367188 104.061897 125889.75 105.044601 26033.199219 105.069702 25204.720703 107.049004 4537660.0 121.064598 797801.4375 122.072502 1018884.625 END IONS BEGIN IONS TITLE=CCMSLIB00013937872 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methiocarb sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13) INCHIAUX=RJBJMKAMQIOAML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937872 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937872 SCANS=4091 51.022701 46239.070312 55.017601 19655.099609 58.0284 38158.839844 65.0383 18878.529297 77.0382 425688.96875 78.045998 136752.4375 79.053902 824628.125 91.053902 181565.703125 93.069504 78318.210938 94.0774 24382.619141 95.048798 659515.0 103.053902 148413.109375 104.061699 68458.203125 105.044403 79621.453125 105.069603 27620.119141 107.048798 3746013.0 121.064499 770711.75 122.072304 199402.515625 END IONS BEGIN IONS TITLE=CCMSLIB00013937873 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methiocarb sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13) INCHIAUX=RJBJMKAMQIOAML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937873 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937873 SCANS=4092 51.022701 162382.828125 77.0382 595916.0625 78.046097 90659.671875 79.053902 450640.65625 91.053902 131786.46875 94.077301 48757.378906 95.048798 574013.625 103.053902 81665.6875 104.061699 58739.441406 105.044403 75998.617188 107.048798 2595373.25 121.064499 509962.3125 122.072304 2303443.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937874 PEPMASS=215.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=DMST (Tolyfluanid metabolite)_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)NC1=CC=C(C)C=C1 INCHI=InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 INCHIAUX=UDCDOJQOXWCCSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937874 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937874 SCANS=4093 44.049301 86819.78125 46.064899 48312.46875 79.054001 250949.515625 95.048897 28803.679688 106.065002 13414880.0 107.072701 898083.875 108.080597 202227.421875 136.099396 155148.6875 151.123001 1488760.375 215.085098 220744.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013937875 PEPMASS=215.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=DMST (Tolyfluanid metabolite)_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)NC1=CC=C(C)C=C1 INCHI=InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 INCHIAUX=UDCDOJQOXWCCSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937875 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937875 SCANS=4094 44.0494 79288.242188 46.064999 38723.339844 51.022999 6097.439941 77.038597 134833.75 79.054199 1290996.875 93.057297 9102.629883 95.049103 105414.03125 104.049103 3957.350098 105.044701 6338.740234 105.794296 14814.25 106.065201 13023683.0 106.337601 13523.429688 107.072899 776963.5 108.080803 103010.523438 122.096397 17391.199219 134.096405 5952.430176 135.104401 18190.400391 136.099701 199532.640625 151.123199 130560.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937876 PEPMASS=215.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=DMST (Tolyfluanid metabolite)_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)NC1=CC=C(C)C=C1 INCHI=InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 INCHIAUX=UDCDOJQOXWCCSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937876 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937876 SCANS=4095 44.049301 66439.5 46.064899 33574.648438 51.0228 22017.939453 77.0383 586162.25 79.053902 4305789.0 80.057297 21099.699219 93.056999 31761.910156 95.048897 700556.0625 105.044502 77314.203125 106.064903 8644473.0 107.072601 570259.4375 108.080399 45234.191406 121.075798 15371.200195 135.091599 21629.050781 136.099304 107539.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013937877 PEPMASS=215.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=DMST (Tolyfluanid metabolite)_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)NC1=CC=C(C)C=C1 INCHI=InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 INCHIAUX=UDCDOJQOXWCCSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937877 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937877 SCANS=4096 44.049301 77788.679688 46.064999 30010.259766 51.0228 82731.023438 53.038502 18396.660156 66.046204 26822.570312 77.038399 1596183.75 78.033798 21241.650391 79.054001 5522247.0 80.049202 20804.910156 80.057404 28952.25 93.057098 46335.050781 95.049004 2435074.25 96.044296 24745.490234 105.044601 272388.46875 106.065002 3709054.25 107.0728 282895.6875 121.075996 24025.060547 135.091599 34803.429688 136.099396 27025.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013937878 PEPMASS=215.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=DMST (Tolyfluanid metabolite)_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)NC1=CC=C(C)C=C1 INCHI=InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 INCHIAUX=UDCDOJQOXWCCSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937878 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937878 SCANS=4097 44.049301 98085.453125 46.064899 24910.490234 51.022701 271057.15625 53.0383 41089.0 66.046097 42661.078125 77.0383 2733593.75 78.033501 42303.179688 79.053902 3825734.5 80.049202 31079.419922 91.041298 26179.429688 93.056999 43636.320312 95.048798 4390927.5 96.044098 24924.580078 105.044502 513824.5 106.064903 1465453.25 107.072701 94252.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013937879 PEPMASS=215.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=DMST (Tolyfluanid metabolite)_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)NC1=CC=C(C)C=C1 INCHI=InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 INCHIAUX=UDCDOJQOXWCCSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937879 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937879 SCANS=4098 44.049301 124208.953125 50.0149 65846.46875 51.0228 751206.375 53.038399 82009.960938 66.046204 46574.78125 77.038399 3298265.75 78.0336 47228.828125 78.046204 29747.599609 79.054001 1823160.5 80.049301 30898.619141 91.041496 40531.71875 93.057198 34354.050781 95.049004 4928236.0 105.044601 559951.8125 106.065002 661183.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937880 PEPMASS=215.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="DMST (Tolyfluanid metabolite)_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)NC1=CC=C(C)C=C1 INCHI=InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3 INCHIAUX=UDCDOJQOXWCCSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937880 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937880 SCANS=4099 44.049198 109385.828125 50.0149 199830.296875 51.022701 1138510.5 53.0383 70810.5 77.0383 1773856.25 79.053902 2607071.0 95.048798 2989971.25 105.044403 369155.71875 106.064796 2196000.75 107.072601 149648.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013937888 PEPMASS=422.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyroximate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1 INCHI=InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ INCHIAUX=YYJNOYZRYGDPNH-MFKUBSTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937888 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937888 SCANS=4107 52.916901 6000.470215 52.9175 8011.049805 52.918598 4984.740234 52.919399 8386.070312 52.920101 5512.790039 57.069599 7748.169922 214.097107 120877.429688 215.104904 38948.050781 231.100403 11392.419922 366.144806 732963.5625 367.147491 7457.060059 422.207306 97838.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013937889 PEPMASS=422.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyroximate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1 INCHI=InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ INCHIAUX=YYJNOYZRYGDPNH-MFKUBSTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937889 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937889 SCANS=4108 57.069698 38219.648438 96.0681 38898.730469 122.071198 26878.679688 135.044006 219371.53125 138.066101 296006.90625 158.083801 21362.939453 159.067902 43519.570312 173.070908 24720.740234 199.0867 24631.080078 202.097198 21862.810547 214.097504 227684.15625 215.105301 385599.875 231.100204 231512.015625 366.144989 395293.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013937890 PEPMASS=422.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyroximate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1 INCHI=InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ INCHIAUX=YYJNOYZRYGDPNH-MFKUBSTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937890 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937890 SCANS=4109 81.044403 77287.851562 82.028397 72543.242188 96.067902 189063.046875 107.048798 76811.140625 122.070999 135993.1875 123.055 77939.6875 135.043793 562443.0 138.065994 898381.0 144.044205 82910.648438 145.075806 64751.910156 158.083694 107546.359375 159.067703 129189.609375 186.102402 67774.523438 202.097504 68504.953125 214.097504 331210.34375 215.105392 296445.75 231.100296 124985.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013937891 PEPMASS=422.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyroximate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1 INCHI=InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ INCHIAUX=YYJNOYZRYGDPNH-MFKUBSTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937891 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937891 SCANS=4110 81.044403 168238.3125 82.028397 140034.765625 93.056999 61953.460938 95.059998 111367.28125 96.067902 162840.703125 106.064903 49514.511719 107.048798 281811.5 109.039299 56765.171875 110.0709 63482.089844 111.054901 59771.019531 117.056999 89255.203125 122.070999 133695.53125 123.055 128828.453125 130.064896 110480.203125 135.043793 466349.125 138.065903 682504.5625 144.044205 141755.484375 145.075806 93685.398438 157.075806 62863.511719 158.083694 95515.78125 159.067703 82719.507812 173.070801 57299.050781 186.1026 56643.589844 214.097504 240604.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013937892 PEPMASS=422.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyroximate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1 INCHI=InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ INCHIAUX=YYJNOYZRYGDPNH-MFKUBSTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937892 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937892 SCANS=4111 54.0336 51639.289062 77.0383 54022.449219 81.044403 227034.46875 82.028503 135674.609375 91.053902 52702.121094 93.056999 57213.320312 95.048798 89924.75 95.060097 174032.6875 96.067902 75121.671875 104.049202 64045.480469 106.064903 57728.0 107.048897 460675.96875 110.070999 47281.410156 111.055099 61699.808594 117.056999 107999.226562 122.071098 66789.4375 123.055 107345.40625 130.064896 145707.15625 135.043793 207056.828125 138.065994 336982.09375 143.060196 80072.65625 144.044205 165552.203125 145.075897 80502.289062 157.075806 66893.789062 214.097397 108862.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013937893 PEPMASS=422.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyroximate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1 INCHI=InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ INCHIAUX=YYJNOYZRYGDPNH-MFKUBSTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937893 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937893 SCANS=4112 42.0336 52215.828125 54.0336 64061.691406 77.0383 119470.21875 79.054001 49120.628906 81.044403 216297.4375 82.028503 106595.0625 91.053902 62698.421875 93.056999 49968.089844 95.048798 191932.234375 95.060097 166923.40625 104.049202 60571.660156 106.064903 52175.949219 107.048897 534200.5625 115.054001 66863.78125 116.049202 50944.800781 117.057098 85119.882812 123.055 85907.5 130.064896 131696.390625 135.043793 80433.03125 138.065994 155612.875 143.060196 84846.53125 144.044205 120745.960938 145.075897 47019.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013937894 PEPMASS=422.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenpyroximate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1 INCHI=InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+ INCHIAUX=YYJNOYZRYGDPNH-MFKUBSTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937894 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937894 SCANS=4113 77.038399 119035.039062 81.044502 138683.921875 82.028503 89025.398438 91.0541 43515.710938 93.057198 45029.671875 95.049004 117058.742188 95.060204 91646.171875 96.068001 89661.0625 104.049301 47735.410156 106.065002 41989.441406 107.049004 293084.0625 111.055199 42829.519531 115.0541 55368.238281 117.057198 80462.257812 122.071198 84898.46875 123.055199 83334.453125 130.065002 108484.421875 135.044006 317658.3125 138.066101 534424.1875 143.060303 59255.28125 144.044296 112825.539062 145.076096 68273.367188 157.076004 51148.019531 158.083801 64516.03125 159.067902 73275.898438 170.059906 46363.140625 173.070908 46902.820312 186.102707 49994.171875 199.087006 40551.660156 202.097595 45806.101562 214.097504 347023.625 215.105392 257086.984375 231.100296 156514.015625 366.145203 236162.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013937895 PEPMASS=330.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epoxiconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@]1(CN2C=NC=N2)O[C@@H]1C1=C(Cl)C=CC=C1 INCHI=InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 INCHIAUX=ZMYFCFLJBGAQRS-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937895 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937895 SCANS=4114 52.9174 7206.509766 52.918201 5872.819824 52.919102 7383.399902 52.919601 6777.72998 70.039703 163528.234375 98.9842 10770.120117 113.015297 6309.549805 121.044601 2262054.0 123.023804 871263.0 123.033203 8217.94043 129.044495 8270.049805 138.994293 22203.490234 141.009995 380834.90625 154.6642 3450.879883 190.077194 11807.780273 261.048096 5954.609863 330.080505 478844.375 331.041687 4153.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013937896 PEPMASS=330.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epoxiconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@]1(CN2C=NC=N2)O[C@@H]1C1=C(Cl)C=CC=C1 INCHI=InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 INCHIAUX=ZMYFCFLJBGAQRS-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937896 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937896 SCANS=4115 70.039703 290811.90625 91.054001 18237.259766 101.038399 21991.039062 113.015099 20863.869141 121.044601 4472060.5 123.023903 1110966.125 129.044601 24924.570312 138.9944 53491.859375 141.009995 426648.375 END IONS BEGIN IONS TITLE=CCMSLIB00013937897 PEPMASS=330.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epoxiconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@]1(CN2C=NC=N2)O[C@@H]1C1=C(Cl)C=CC=C1 INCHI=InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 INCHIAUX=ZMYFCFLJBGAQRS-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937897 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937897 SCANS=4116 52.916901 3320.810059 52.917702 9828.950195 52.918499 2813.870117 52.9193 10133.709961 52.9202 3083.919922 70.039902 308008.03125 75.023003 14550.910156 77.038803 11013.410156 91.054298 107175.0625 95.029297 26546.210938 95.049202 18261.320312 98.9841 12242.450195 101.038696 102872.296875 101.0457 3031.26001 109.044998 10116.610352 113.015404 78631.179688 113.039902 38610.820312 119.049301 54899.128906 121.044998 4197306.5 122.048302 6734.930176 123.0242 936496.1875 123.034401 33189.058594 129.044907 130935.648438 137.015305 5683.25 138.994797 52633.699219 141.010498 217841.6875 198.085403 4218.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013937898 PEPMASS=330.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epoxiconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@]1(CN2C=NC=N2)O[C@@H]1C1=C(Cl)C=CC=C1 INCHI=InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 INCHIAUX=ZMYFCFLJBGAQRS-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937898 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937898 SCANS=4117 70.039703 321173.84375 75.022697 56849.199219 77.0383 33560.308594 91.053902 323969.84375 95.0289 83562.25 95.048897 58466.351562 101.0383 363003.71875 113.014999 89070.101562 113.039497 135271.3125 119.048897 235886.9375 121.044601 3127754.0 123.023903 636101.0 123.034897 145186.546875 129.044601 408942.25 138.994293 42028.761719 141.009995 75903.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013937899 PEPMASS=330.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epoxiconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@]1(CN2C=NC=N2)O[C@@H]1C1=C(Cl)C=CC=C1 INCHI=InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 INCHIAUX=ZMYFCFLJBGAQRS-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937899 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937899 SCANS=4118 70.039803 314904.0625 75.022797 202820.875 77.038498 55385.359375 91.0541 489272.96875 95.029099 164779.078125 95.049103 87938.78125 101.038498 751386.25 113.015297 45131.929688 113.039703 273783.0625 119.049202 495626.5625 121.0448 1695601.125 123.024101 313550.0625 123.035301 239348.625 129.0448 643917.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013937900 PEPMASS=330.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Epoxiconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@]1(CN2C=NC=N2)O[C@@H]1C1=C(Cl)C=CC=C1 INCHI=InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 INCHIAUX=ZMYFCFLJBGAQRS-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937900 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937900 SCANS=4119 51.0228 33411.828125 70.039803 311029.71875 74.0149 25275.859375 75.022697 538231.4375 77.0383 60255.070312 91.054001 460701.4375 93.033302 25200.230469 95.0289 255889.84375 95.048897 95829.0625 101.038399 965355.9375 113.039597 411146.25 119.049004 640477.4375 121.044601 711295.9375 123.024002 118380.0625 123.035103 278352.09375 129.044601 640699.375 END IONS BEGIN IONS TITLE=CCMSLIB00013937901 PEPMASS=330.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Epoxiconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=C(C=C1)[C@@]1(CN2C=NC=N2)O[C@@H]1C1=C(Cl)C=CC=C1 INCHI=InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 INCHIAUX=ZMYFCFLJBGAQRS-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937901 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937901 SCANS=4120 70.039902 262235.40625 75.022797 641843.0625 91.054199 253034.734375 95.029099 173639.546875 101.038597 487230.5625 113.039803 254353.3125 119.049202 314633.40625 121.044899 1989604.375 123.0242 415125.875 123.035301 202644.3125 129.044907 389862.9375 141.010406 86304.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013937902 PEPMASS=489.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenoxuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1 INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937902 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937902 SCANS=4121 52.916901 8348.049805 52.9179 15467.870117 52.919701 7529.779785 52.920502 3720.0 141.014603 53849.578125 158.041199 2139154.0 159.044601 13519.469727 306.030914 5020.439941 489.04541 14184.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013937903 PEPMASS=489.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenoxuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1 INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937903 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937903 SCANS=4122 52.918301 4417.740234 52.919601 6752.839844 141.014496 252741.09375 158.041107 2231809.25 159.044495 18113.0 306.031494 6161.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013937904 PEPMASS=489.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenoxuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1 INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937904 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937904 SCANS=4123 52.917702 13724.209961 52.918098 3970.199951 52.919102 4432.720215 52.919998 4260.359863 111.047997 5809.939941 140.030807 15340.730469 141.014496 961490.75 142.017807 3413.810059 154.662903 6253.720215 158.041107 1550847.0 159.044403 8124.910156 306.030487 4749.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013937905 PEPMASS=489.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenoxuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1 INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937905 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937905 SCANS=4124 52.9179 15162.410156 52.919102 12192.040039 111.0476 19973.669922 140.030502 35123.898438 141.014496 1680463.875 142.018097 10229.639648 158.041107 699733.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937906 PEPMASS=489.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenoxuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1 INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937906 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937906 SCANS=4125 44.013 8707.049805 52.9179 7120.790039 111.023903 9349.139648 111.047897 28312.779297 113.019699 7179.419922 140.030594 58432.191406 141.014496 2032509.625 141.024796 52660.199219 142.017807 13398.820312 158.041107 230864.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013937907 PEPMASS=489.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flufenoxuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1 INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937907 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937907 SCANS=4126 44.013 11438.05957 52.917301 13114.299805 52.9198 12917.650391 63.0228 16445.650391 111.024002 37425.398438 111.047699 22012.779297 113.0196 31642.990234 131.029999 24556.339844 140.030594 59407.980469 141.014496 1885575.625 141.025803 193243.125 142.017899 11108.929688 148.030594 20683.900391 158.041199 52669.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013937908 PEPMASS=489.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flufenoxuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1 INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937908 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937908 SCANS=4127 63.022701 29863.130859 111.024002 39027.230469 111.047699 16015.400391 113.0196 38781.019531 131.030106 27244.779297 140.030594 53388.371094 141.014496 1913090.0 141.025803 199156.765625 147.669495 21547.769531 147.678207 18532.099609 147.699997 23794.429688 147.710007 14509.549805 148.030502 20137.689453 158.041107 1086176.125 306.030792 27159.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013937909 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenazaquin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1 INCHI=InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 INCHIAUX=DMYHGDXADUDKCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937909 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937909 SCANS=4128 52.916901 4257.569824 52.917599 13314.089844 52.919201 10104.259766 52.919998 10311.19043 57.069801 997800.875 105.07 23831.210938 147.055298 485426.375 161.132401 3137777.5 162.136597 4646.72998 307.180511 2862378.75 308.18399 11836.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013937910 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenazaquin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1 INCHI=InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 INCHIAUX=DMYHGDXADUDKCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937910 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937910 SCANS=4129 41.038502 213825.234375 52.917702 5905.410156 56.963299 6608.569824 57.069698 3852864.75 57.072899 24483.369141 57.074501 10260.330078 103.054199 9913.769531 105.069702 108839.5 119.085503 17715.759766 133.101196 9944.169922 146.1091 46522.160156 147.055298 775617.8125 161.132507 2665720.0 307.180908 141230.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013937911 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenazaquin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1 INCHI=InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 INCHIAUX=DMYHGDXADUDKCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937911 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937911 SCANS=4130 41.038399 265458.875 52.9174 7418.290039 52.918598 13138.070312 52.9198 7332.459961 57.069599 4115043.75 57.072899 54755.480469 57.074501 23424.980469 91.0541 12043.389648 103.054001 6813.620117 105.069702 179532.25 117.069901 6441.819824 119.085297 101498.523438 121.100998 8355.089844 131.085403 65599.203125 133.101105 62138.519531 146.108994 408255.84375 147.055298 648720.9375 161.132401 1179675.75 END IONS BEGIN IONS TITLE=CCMSLIB00013937912 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenazaquin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1 INCHI=InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 INCHIAUX=DMYHGDXADUDKCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937912 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937912 SCANS=4131 41.038399 260560.046875 57.069599 3300814.5 57.072899 28187.699219 91.054001 47804.828125 104.049202 20993.359375 105.069603 207053.15625 117.069702 49457.078125 119.085297 136988.40625 130.028702 30860.490234 131.085403 518582.125 133.100998 74295.84375 146.108902 796707.25 147.055206 542606.3125 161.132401 321073.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013937913 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenazaquin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1 INCHI=InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 INCHIAUX=DMYHGDXADUDKCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937913 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937913 SCANS=4132 41.038502 252066.5625 57.069698 2201673.25 91.0541 192717.125 105.069801 180392.484375 117.069901 125089.617188 119.085503 92350.71875 130.028793 81179.757812 131.085602 1381740.75 146.1091 548944.25 147.055405 350438.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013937914 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenazaquin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1 INCHI=InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 INCHIAUX=DMYHGDXADUDKCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937914 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937914 SCANS=4133 41.038399 228232.859375 51.0229 2296.73999 52.917301 9943.129883 52.918201 3341.209961 52.919498 13642.469727 53.002102 4067.370117 53.013401 2056.080078 53.038502 6324.240234 55.0541 11735.05957 57.069698 1286167.25 57.072899 6825.25 57.074501 5499.790039 65.038399 39891.941406 67.054001 1917.439941 77.038399 45998.171875 79.054001 48455.648438 91.054001 651093.8125 92.043503 2482.699951 92.049301 109381.757812 93.069603 9812.5 95.042801 1731.439941 95.048897 65739.257812 102.033798 15692.099609 103.054001 68131.3125 104.049301 45333.75 104.061798 12424.349609 105.0448 4822.52002 105.062599 2762.280029 105.069702 133955.03125 115.0541 62465.160156 116.061897 143440.015625 117.069702 194864.40625 118.077599 27504.710938 119.060501 4338.220215 119.085403 40091.011719 120.044197 75535.390625 128.062103 6973.450195 129.0448 28367.609375 129.059799 2391.75 129.069794 141474.4375 130.028702 98946.148438 130.039902 26340.080078 130.077805 4963.359863 131.074707 2400.590088 131.085403 1706679.25 133.064804 3602.75 133.100998 14524.349609 145.101196 30304.480469 146.108902 182963.609375 147.055206 149989.453125 147.068604 3953.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013937915 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenazaquin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1 INCHI=InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 INCHIAUX=DMYHGDXADUDKCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937915 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937915 SCANS=4134 57.069599 1822659.75 65.0383 81943.609375 77.0383 65297.691406 91.054001 816595.75 92.049202 60612.410156 95.048897 59172.820312 103.054001 71179.523438 105.069702 167814.0625 115.054001 152078.40625 116.061897 194589.015625 117.069702 122894.882812 119.085297 77038.992188 129.069794 97536.828125 130.028595 44486.519531 131.085403 807981.75 133.100998 46662.539062 146.108902 419457.46875 147.055206 425137.09375 161.132401 444563.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937916 PEPMASS=247.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl sulfoxide; Oxydemeton-methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 INCHIAUX=PMCVMORKVPSKHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937916 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937916 SCANS=4135 58.9949 118170.109375 77.005501 277752.78125 87.026199 130947.289062 105.036797 3599976.0 127.015503 507561.25 142.992706 796419.25 169.008301 10236648.0 229.011795 537177.5 247.022293 826738.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937917 PEPMASS=247.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl sulfoxide; Oxydemeton-methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 INCHIAUX=PMCVMORKVPSKHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937917 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937917 SCANS=4136 58.994701 316296.9375 77.005302 445918.5625 78.994102 64387.730469 87.0261 209445.625 105.036697 1801307.875 109.004898 109563.46875 124.982002 1084277.375 127.015297 4107481.25 142.992599 2103213.5 168.9543 74063.960938 169.008301 5037713.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937918 PEPMASS=247.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl sulfoxide; Oxydemeton-methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 INCHIAUX=PMCVMORKVPSKHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937918 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937918 SCANS=4137 44.979198 18797.419922 46.967899 17419.25 46.994801 44876.328125 58.994701 623939.6875 62.0182 16589.369141 75.026001 31007.099609 77.005302 544560.5625 78.994102 492241.0 87.0261 77007.242188 91.054001 21270.570312 97.0047 23093.839844 105.036697 627370.25 109.004799 176417.390625 110.966301 38842.609375 124.982002 1047199.9375 127.015404 8197067.0 128.976807 33748.078125 136.982101 38195.359375 142.992599 2185951.75 168.954193 18280.179688 169.008301 768222.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013937919 PEPMASS=247.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl sulfoxide; Oxydemeton-methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 INCHIAUX=PMCVMORKVPSKHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937919 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937919 SCANS=4138 44.979198 47331.609375 46.967999 80607.117188 46.9949 143532.4375 57.987 19569.830078 58.994801 768941.1875 61.010502 16629.970703 62.018299 39433.320312 62.989799 15894.860352 75.026199 26107.330078 77.005402 381384.25 78.994202 1555415.75 87.026199 19558.539062 91.054001 23533.619141 97.004799 87852.570312 98.984001 20649.070312 105.036797 142109.75 109.004898 152039.84375 110.9664 20448.439453 124.982101 483190.78125 127.015404 7465693.5 128.976898 53554.140625 142.992599 1059286.375 169.008408 55746.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013937920 PEPMASS=247.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl sulfoxide; Oxydemeton-methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 INCHIAUX=PMCVMORKVPSKHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937920 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937920 SCANS=4139 44.979099 95992.59375 46.967899 183810.765625 46.994801 253439.765625 48.983601 23089.119141 57.9869 33143.929688 58.994701 816447.25 62.0182 39111.839844 62.9897 17295.460938 75.026001 14859.540039 77.005302 200436.90625 78.994003 2080108.125 91.053902 25424.509766 93.009804 16589.460938 97.004601 147261.59375 98.983902 36750.980469 105.036598 25418.039062 109.0047 79686.179688 110.966202 12991.980469 124.981903 141899.875 127.015297 4168424.75 128.9767 56221.609375 142.992401 374696.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013937921 PEPMASS=247.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demeton-S-methyl sulfoxide; Oxydemeton-methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 INCHIAUX=PMCVMORKVPSKHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937921 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937921 SCANS=4140 44.979301 150488.9375 46.968102 293539.09375 46.9949 290277.09375 48.9837 40824.628906 57.987099 54038.890625 58.9949 756920.25 77.005501 86546.078125 78.994301 1642529.125 97.004898 121042.289062 98.9842 48742.339844 124.9823 35978.300781 127.015602 1647087.5 128.977203 44778.441406 142.992905 97251.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013937922 PEPMASS=247.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Demeton-S-methyl sulfoxide; Oxydemeton-methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 INCHIAUX=PMCVMORKVPSKHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937922 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937922 SCANS=4141 44.979198 116015.257812 46.967999 212016.109375 46.994801 170162.59375 57.987 54793.921875 58.994801 615838.25 77.005302 229213.484375 78.994102 1103963.375 97.0047 72925.921875 105.036697 138826.265625 124.982002 133600.703125 127.015404 4629246.0 128.976807 45496.511719 142.992599 1038698.625 169.008301 119036.367188 END IONS BEGIN IONS TITLE=CCMSLIB00013937923 PEPMASS=331.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenarimol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H INCHIAUX=NHOWDZOIZKMVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937923 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937923 SCANS=4142 52.919201 9956.94043 98.983902 40611.410156 121.044403 48185.378906 122.047897 29327.089844 123.023804 15989.660156 331.040192 209942.1875 331.082611 11904.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013937924 PEPMASS=331.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenarimol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H INCHIAUX=NHOWDZOIZKMVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937924 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937924 SCANS=4143 52.919102 6635.450195 70.039597 15130.910156 81.044296 151104.421875 98.983803 49712.320312 121.044502 136357.40625 122.047897 99819.0625 123.023804 37428.371094 124.027199 19545.160156 138.994095 35265.53125 141.009995 10967.910156 183.055801 5813.490234 251.003098 7029.410156 252.033203 13324.860352 259.007294 29488.630859 268.05249 104339.0625 304.028992 11833.469727 331.040192 51974.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937925 PEPMASS=331.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenarimol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H INCHIAUX=NHOWDZOIZKMVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937925 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937925 SCANS=4144 52.918201 18456.919922 54.033501 23586.289062 70.039703 17219.570312 81.044296 301390.1875 98.983803 58167.320312 121.044403 142519.484375 122.047798 98932.09375 123.023697 35841.070312 124.0271 22849.75 138.994202 151417.09375 156.067703 7375.790039 189.069504 24413.720703 251.001694 8038.180176 252.034103 14607.44043 259.007507 45805.28125 268.052307 83250.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013937926 PEPMASS=331.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenarimol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H INCHIAUX=NHOWDZOIZKMVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937926 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937926 SCANS=4145 54.033501 47625.230469 81.044296 311489.125 98.983704 57541.949219 121.044403 107707.992188 122.047798 89831.382812 123.023697 21512.570312 138.994202 252613.6875 189.069595 91579.453125 204.0802 15556.290039 223.030701 24349.880859 END IONS BEGIN IONS TITLE=CCMSLIB00013937927 PEPMASS=331.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenarimol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H INCHIAUX=NHOWDZOIZKMVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937927 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937927 SCANS=4146 52.9179 16717.009766 54.0336 80652.242188 70.039703 15973.19043 75.022797 8402.450195 81.044502 210033.328125 91.054001 20454.289062 92.057297 10803.799805 98.983902 51014.351562 101.0382 27559.689453 102.041496 17239.619141 110.999603 24459.240234 113.039101 13535.990234 119.048798 18718.859375 120.0522 10504.490234 121.044403 59352.398438 122.047897 56517.730469 123.023598 12635.150391 123.034897 8513.870117 129.010101 32336.289062 129.044495 27060.490234 130.047699 19054.310547 138.9944 209068.625 139.005905 42843.488281 178.077698 18095.939453 189.069901 117406.023438 204.080902 25859.240234 205.064606 8390.650391 223.031006 24664.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013937928 PEPMASS=331.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenarimol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H INCHIAUX=NHOWDZOIZKMVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937928 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937928 SCANS=4147 52.917 8361.150391 52.917999 12682.179688 52.919701 9675.769531 54.0336 82622.632812 70.040001 15190.099609 75.022797 38476.828125 76.026398 10526.269531 81.044403 136266.921875 91.054398 15615.830078 92.057503 10419.759766 93.033096 10302.360352 95.029099 12427.660156 98.983902 52048.929688 101.038696 33606.289062 102.042 26481.25 110.999397 64181.378906 113.039803 19839.039062 119.049202 27214.470703 120.052597 19126.470703 121.044899 23780.339844 122.048401 18306.289062 123.035202 10224.530273 129.009903 65134.121094 129.044907 26150.660156 130.048401 16965.130859 138.994202 120525.992188 139.005798 66210.359375 176.061493 8311.929688 178.077393 18667.279297 188.062103 14707.209961 189.069702 130745.117188 204.080704 19146.419922 205.065308 8351.480469 216.079895 6460.509766 223.030502 8734.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013937929 PEPMASS=331.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenarimol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H INCHIAUX=NHOWDZOIZKMVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937929 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937929 SCANS=4148 54.0336 46145.050781 70.039597 18482.140625 75.022598 70645.070312 76.026001 11058.870117 81.039902 6494.089844 81.044403 165661.328125 91.054001 12205.570312 95.0289 7103.959961 98.983803 52376.761719 101.0383 16514.130859 102.041603 9625.580078 110.999298 38973.898438 113.039497 8710.700195 119.048798 8376.44043 120.052299 9310.740234 121.044502 76156.398438 122.047798 58844.058594 123.023804 16768.449219 123.034401 9435.759766 124.027298 9776.589844 129.009903 38800.871094 129.044296 14405.379883 130.047806 7228.330078 138.994202 145088.40625 139.005707 46639.808594 147.664993 12095.929688 147.674301 23580.140625 147.695404 28599.650391 147.705307 22733.330078 176.062103 13004.629883 187.053894 21555.570312 188.061798 19606.779297 189.069595 122092.5625 204.080597 26983.929688 205.064407 9927.419922 216.081207 8608.679688 223.030594 27279.060547 232.074905 6936.77002 238.041306 8389.429688 240.057205 8908.660156 251.002899 11563.269531 251.048798 5448.089844 252.033295 19356.710938 259.007202 40830.871094 268.052307 89566.367188 END IONS BEGIN IONS TITLE=CCMSLIB00013937930 PEPMASS=302.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutriafol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1 INCHI=InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 INCHIAUX=JWUCHKBSVLQQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937930 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937930 SCANS=4149 52.9174 6575.870117 52.918701 16435.539062 52.9198 4740.370117 70.039803 2126371.25 70.044098 18570.220703 70.046204 13838.929688 109.044701 36490.019531 123.024002 61429.140625 137.039597 20573.099609 233.077301 204132.9375 302.109802 468912.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937931 PEPMASS=302.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutriafol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1 INCHI=InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 INCHIAUX=JWUCHKBSVLQQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937931 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937931 SCANS=4150 43.0289 9027.709961 52.9175 4183.259766 52.918499 4567.069824 52.919701 1802.800049 69.894897 3133.320068 70.039703 2764021.25 70.184998 1786.0 109.036797 2903.26001 109.044601 329575.34375 109.053596 2896.919922 123.023903 765658.125 137.039597 121208.320312 215.066605 16789.089844 233.077393 121556.46875 302.109711 6924.819824 END IONS BEGIN IONS TITLE=CCMSLIB00013937932 PEPMASS=302.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutriafol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1 INCHI=InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 INCHIAUX=JWUCHKBSVLQQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937932 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937932 SCANS=4151 43.0289 17751.029297 52.917999 17993.150391 52.919201 4285.790039 52.9202 1953.0 69.894897 2136.25 70.039703 2479163.0 70.184898 1995.900024 91.0541 5118.649902 95.028999 12678.740234 109.044601 552883.5625 113.039497 15932.94043 123.023903 1359614.0 123.033997 10730.400391 137.039505 48980.859375 165.070007 4631.399902 185.076401 2140.389893 195.060196 15000.929688 214.058701 3748.330078 215.066895 22564.560547 233.077896 4288.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013937933 PEPMASS=302.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutriafol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1 INCHI=InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 INCHIAUX=JWUCHKBSVLQQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937933 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937933 SCANS=4152 43.0289 28180.550781 52.917999 11780.530273 52.919601 10478.459961 70.039703 2119038.75 93.033302 8956.110352 95.0289 66159.609375 109.044502 589152.9375 113.039398 118895.210938 123.023804 1262495.75 123.034599 146126.953125 165.069794 13803.410156 194.052505 10545.969727 195.060394 18930.019531 214.059097 8983.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013937934 PEPMASS=302.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutriafol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1 INCHI=InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 INCHIAUX=JWUCHKBSVLQQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937934 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937934 SCANS=4153 43.028999 50637.410156 70.039902 1931204.125 75.022797 27270.359375 83.029099 38463.160156 93.033501 23879.410156 95.029099 192224.453125 109.044899 578659.0625 113.039803 331066.40625 123.0242 825418.1875 123.035301 315852.21875 165.070297 19603.630859 END IONS BEGIN IONS TITLE=CCMSLIB00013937935 PEPMASS=302.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutriafol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1 INCHI=InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 INCHIAUX=JWUCHKBSVLQQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937935 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937935 SCANS=4154 43.0289 77863.21875 52.917301 5559.870117 52.9188 16437.470703 52.919899 3902.26001 53.001999 3627.709961 57.013401 3536.580078 63.0228 1597.170044 65.038399 3331.699951 70.039703 1704807.875 74.0149 3594.120117 75.022598 104103.492188 83.0289 109925.96875 89.0383 10640.370117 91.053902 5180.680176 93.033203 33259.859375 95.022697 2737.350098 95.0289 318040.875 109.036598 2233.879883 109.044601 490264.3125 111.043602 2902.780029 113.031502 2889.360107 113.039497 503708.40625 123.023903 380141.4375 123.035004 421895.0 165.069794 16146.629883 169.045197 2734.649902 170.053101 1613.75 174.0457 3087.469971 175.053894 7181.290039 183.060196 6737.169922 187.055603 5053.209961 193.064301 8093.149902 194.052399 26619.779297 214.058701 12183.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013937936 PEPMASS=302.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flutriafol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1 INCHI=InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 INCHIAUX=JWUCHKBSVLQQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937936 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937936 SCANS=4155 70.039703 1715618.75 74.014801 33855.519531 75.022697 236577.390625 83.0289 103899.898438 95.0289 193461.234375 109.044601 452372.625 113.039497 269764.09375 123.023903 802029.9375 123.035004 244862.984375 END IONS BEGIN IONS TITLE=CCMSLIB00013937937 PEPMASS=163.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxamyl-oxime_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=NO)C(=O)N(C)C INCHI=InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3 INCHIAUX=KIDWGGCIROEJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937937 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937937 SCANS=4156 46.994801 33856.421875 72.044098 9083916.0 74.0056 27294.810547 90.000603 181642.9375 115.050102 217761.1875 145.042999 59781.828125 163.053604 765705.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937938 PEPMASS=163.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxamyl-oxime_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=NO)C(=O)N(C)C INCHI=InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3 INCHIAUX=KIDWGGCIROEJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937938 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937938 SCANS=4157 44.013 29764.029297 44.049301 78617.890625 44.979198 49068.519531 46.064999 39178.359375 46.994801 248826.90625 56.012901 40412.828125 72.044197 7638062.5 90.000603 605746.1875 115.050102 242475.640625 130.019394 32703.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013937939 PEPMASS=163.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxamyl-oxime_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=NO)C(=O)N(C)C INCHI=InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3 INCHIAUX=KIDWGGCIROEJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937939 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937939 SCANS=4158 42.033699 44747.75 44.012901 54869.53125 44.049301 95030.609375 44.979198 454299.65625 45.987 33644.929688 46.064899 35540.011719 46.994801 344315.5 56.012901 129990.976562 72.044098 1547658.375 72.997803 114128.5 74.977097 46023.878906 90.000603 55498.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013937940 PEPMASS=163.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxamyl-oxime_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=NO)C(=O)N(C)C INCHI=InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3 INCHIAUX=KIDWGGCIROEJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937940 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937940 SCANS=4159 42.0336 30739.410156 44.012901 71443.3125 44.049301 127593.890625 44.979099 169366.625 46.064899 55046.589844 46.994801 511690.1875 49.010399 20077.75 56.012798 92398.1875 72.044098 5601696.5 72.048897 39720.761719 72.997704 38742.300781 90.000504 388380.90625 115.049896 65299.988281 130.019196 26518.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013937941 PEPMASS=163.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxamyl-oxime_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=NO)C(=O)N(C)C INCHI=InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3 INCHIAUX=KIDWGGCIROEJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937941 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937941 SCANS=4160 42.0336 46507.53125 44.012901 85180.5 44.049301 132281.984375 44.979099 324955.3125 45.987 18307.019531 46.064899 61184.449219 46.994801 571975.9375 49.010399 22353.730469 52.917599 7434.310059 52.919701 7584.450195 56.012798 154900.84375 69.991997 17694.599609 72.044098 3611488.5 72.997704 148388.1875 74.0056 14343.719727 74.976997 13435.139648 90.000504 134426.28125 115.049896 9442.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013937942 PEPMASS=163.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxamyl-oxime_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=NO)C(=O)N(C)C INCHI=InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3 INCHIAUX=KIDWGGCIROEJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937942 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937942 SCANS=4161 42.033798 60116.371094 44.013 79776.21875 44.0494 127543.773438 44.979301 466413.6875 46.065102 55745.199219 46.9949 495419.25 56.013 195158.0625 72.044296 2006471.0 72.998001 227699.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013937943 PEPMASS=163.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxamyl-oxime_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=NO)C(=O)N(C)C INCHI=InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3 INCHIAUX=KIDWGGCIROEJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937943 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937943 SCANS=4162 42.0336 61432.371094 44.012901 66213.179688 44.049301 98285.25 44.979099 544913.6875 45.9869 56339.539062 46.064899 40514.640625 46.994801 378335.0 56.012798 193858.875 69.991997 24354.039062 71.989998 40741.949219 72.044098 956160.5625 72.997803 207676.203125 74.976997 84920.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013937944 PEPMASS=294.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triadimefon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 INCHIAUX=WURBVZBTWMNKQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937944 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937944 SCANS=4163 43.0177 71248.929688 52.917801 9614.049805 52.919102 12645.25 57.069698 46205.851562 69.069702 145885.8125 87.080299 13826.080078 115.075203 277728.21875 129.010101 31687.640625 141.010101 49144.230469 155.025696 26263.890625 197.0728 716981.9375 225.067596 46755.710938 294.100708 281027.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937945 PEPMASS=294.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triadimefon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 INCHIAUX=WURBVZBTWMNKQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937945 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937945 SCANS=4164 41.0383 118331.078125 43.017601 6342.25 52.9189 6699.049805 57.069599 176289.203125 67.053902 12724.730469 69.069504 655707.0 69.076202 8207.849609 70.0774 4608.560059 103.030502 3477.280029 113.015099 8424.5 115.074997 14344.799805 126.994301 30434.019531 128.999893 6461.850098 129.009903 138818.734375 141.009995 158112.796875 155.025604 70111.09375 161.0961 6620.859863 197.072693 419841.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013937946 PEPMASS=294.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triadimefon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 INCHIAUX=WURBVZBTWMNKQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937946 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937946 SCANS=4165 41.038399 136661.1875 52.917801 15678.44043 52.919899 11890.129883 55.053902 20806.189453 57.069599 226184.03125 67.053902 14858.419922 69.069603 476937.40625 70.0774 47035.121094 98.999298 29945.75 113.015099 30711.919922 126.994202 114815.25 129.009903 123071.570312 139.005905 5821.450195 141.009903 137924.65625 155.025604 57159.191406 197.072403 17716.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013937947 PEPMASS=294.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triadimefon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 INCHIAUX=WURBVZBTWMNKQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937947 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937947 SCANS=4166 41.038399 108767.859375 52.9175 14718.990234 52.919701 14771.209961 55.054001 46818.121094 57.069698 217201.9375 67.054001 11121.740234 69.069702 184045.125 70.077499 60421.058594 77.038498 7057.669922 91.054001 13242.679688 93.033302 9356.80957 94.041397 8398.540039 95.048897 15973.129883 98.999397 120429.59375 110.999397 21654.740234 111.044197 7225.25 113.015099 37533.128906 126.9944 118815.65625 127.030899 5186.390137 129.010101 83136.367188 139.005707 24235.160156 141.010101 78639.671875 155.025604 23694.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013937948 PEPMASS=294.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triadimefon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 INCHIAUX=WURBVZBTWMNKQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937948 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937948 SCANS=4167 41.038399 101166.828125 52.9179 14196.929688 52.9193 6308.279785 55.054001 67335.453125 57.069599 169791.515625 65.038399 9472.349609 69.069603 60090.890625 70.0774 37529.628906 72.983803 9629.969727 75.022697 15932.490234 77.0382 13719.980469 91.053902 27449.019531 93.033302 8181.02002 94.041 16817.369141 95.048897 31305.869141 98.999298 215293.015625 110.999298 45502.710938 111.0438 9041.019531 113.0149 21970.759766 126.994202 53821.269531 129.009903 66758.101562 139.005493 36972.070312 141.009903 26473.0 END IONS BEGIN IONS TITLE=CCMSLIB00013937949 PEPMASS=294.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triadimefon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 INCHIAUX=WURBVZBTWMNKQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937949 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937949 SCANS=4168 41.038399 81937.3125 52.917599 12608.070312 52.919201 10496.919922 55.054001 66794.34375 57.069599 105359.421875 65.0383 12901.0 69.069603 15125.169922 70.077599 12940.669922 72.983597 27408.0 75.022598 53956.53125 77.0383 16408.25 91.054001 21312.890625 93.032997 7680.040039 94.041 19912.759766 95.048897 29862.240234 98.999298 219220.375 110.999298 47185.800781 111.0438 5651.870117 113.015297 5234.5 126.994301 13261.070312 129.009903 53987.769531 139.005493 34140.921875 141.010101 7026.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013937950 PEPMASS=294.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triadimefon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 INCHIAUX=WURBVZBTWMNKQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937950 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937950 SCANS=4169 51.022701 3203.300049 55.054001 37264.671875 57.069599 115077.0 65.0383 6597.049805 69.066002 3597.070068 69.069603 155352.953125 70.0774 27284.990234 72.983597 33584.050781 74.014801 13329.419922 75.022598 59558.109375 77.038498 10331.230469 84.983704 3462.129883 91.053902 13881.94043 93.033302 5844.47998 94.041 7465.879883 95.048798 18216.470703 98.992699 5591.220215 98.999298 118744.742188 110.999199 24936.0 113.014999 17347.300781 126.994301 63996.859375 127.004501 2568.850098 129.009995 77866.203125 139.005402 26892.669922 141.009995 66609.992188 147.664001 9382.30957 147.673004 22530.070312 147.680801 9080.759766 147.694702 19093.720703 147.703903 23466.330078 147.712708 9364.44043 155.025497 21904.439453 END IONS BEGIN IONS TITLE=CCMSLIB00013937951 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bispyribac_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1 INCHI=InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25) INCHIAUX=RYVIXQCRCQLFCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937951 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937951 SCANS=4170 52.917999 15661.589844 52.919601 14793.509766 157.060394 28990.529297 275.066193 1587019.25 276.069489 17033.259766 413.109497 74440.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013937952 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bispyribac_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1 INCHI=InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25) INCHIAUX=RYVIXQCRCQLFCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937952 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937952 SCANS=4171 52.917702 8014.350098 90.976501 10216.209961 116.034103 13360.679688 119.012703 29408.189453 139.050095 58226.949219 140.034103 20707.130859 157.060699 83757.421875 243.039993 59828.308594 275.066315 866357.5625 276.069611 7886.399902 288.097809 7875.910156 289.082092 26801.380859 381.082886 12312.650391 413.109009 41031.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013937953 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bispyribac_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1 INCHI=InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25) INCHIAUX=RYVIXQCRCQLFCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937953 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937953 SCANS=4172 52.918701 19005.289062 72.044197 37818.839844 91.017601 25697.419922 107.023804 56276.429688 116.033997 36486.480469 119.012604 428995.5625 126.018402 24062.470703 137.023193 33770.460938 139.050003 290885.21875 140.033997 58694.5 157.060593 119914.40625 171.076294 66233.34375 199.050095 21031.980469 215.045105 21027.75 243.039993 311454.34375 261.050598 34695.78125 275.066193 334038.875 289.081909 44248.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937954 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bispyribac_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1 INCHI=InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25) INCHIAUX=RYVIXQCRCQLFCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937954 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937954 SCANS=4173 63.0228 12754.160156 68.996902 20670.349609 69.992104 28067.369141 71.060097 61281.789062 72.044098 46518.488281 82.028503 27596.900391 83.012497 17215.179688 83.023697 65944.65625 91.017601 164383.375 100.039101 19854.179688 107.023804 98710.953125 116.033997 23776.560547 116.049301 14318.259766 119.012497 1214558.875 125.034401 37499.511719 126.018402 42244.570312 132.044296 14838.209961 137.023193 47954.648438 139.050003 407328.875 140.033997 44891.640625 153.044693 13842.519531 157.060699 118474.578125 171.055603 28192.259766 171.076294 87606.476562 199.050201 56497.308594 215.045197 43301.058594 243.0401 188792.546875 261.05069 20822.599609 275.06601 40265.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013937955 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bispyribac_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1 INCHI=InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25) INCHIAUX=RYVIXQCRCQLFCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937955 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937955 SCANS=4174 63.022701 42879.53125 68.996902 55680.519531 69.992104 50549.28125 71.060097 113428.117188 72.044197 34936.808594 82.028503 39009.511719 83.023697 177766.671875 91.017601 461804.125 93.008102 31278.359375 100.039101 29012.160156 107.023804 79601.71875 109.039497 24213.119141 114.033699 21112.939453 116.049301 32588.099609 119.012604 1229536.875 125.0345 52558.449219 126.018501 37360.371094 128.049393 24232.519531 137.0233 36529.179688 139.050095 280707.71875 144.044403 24663.660156 153.044693 32501.119141 157.060806 88947.820312 171.055496 28170.099609 171.076508 67746.84375 199.0504 33249.761719 215.045197 21767.740234 243.040405 29596.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013937956 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bispyribac_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1 INCHI=InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25) INCHIAUX=RYVIXQCRCQLFCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937956 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937956 SCANS=4175 63.022701 85081.007812 68.012901 23372.449219 68.996902 87087.648438 69.992104 57625.308594 71.060097 104353.921875 72.044098 23094.150391 75.022697 29303.480469 77.038399 19064.519531 81.044502 17448.220703 82.028503 39779.921875 83.023804 236198.453125 89.038399 24630.669922 90.0336 23521.869141 91.017601 655356.5625 93.008102 71036.773438 95.048897 28590.189453 100.039101 25034.939453 104.049301 17969.609375 107.012497 38848.808594 107.023804 44696.691406 109.039497 20885.310547 114.033699 45999.011719 116.049301 46138.949219 117.057098 24345.660156 119.012604 635828.3125 122.036102 20721.390625 125.034401 43589.429688 126.018402 21267.609375 128.049301 28240.810547 132.044296 19682.779297 137.023193 19887.449219 139.050095 116552.460938 141.044693 21860.679688 142.052399 17851.460938 144.044403 29367.109375 153.044693 28122.859375 157.060806 35459.878906 171.055298 23939.310547 171.076401 33965.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013937957 PEPMASS=431.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bispyribac_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1 INCHI=InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25) INCHIAUX=RYVIXQCRCQLFCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937957 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937957 SCANS=4176 63.022701 50521.558594 68.996902 45986.929688 69.992104 33719.398438 71.060097 52492.148438 83.023697 121357.460938 91.017601 293456.625 93.008102 44414.78125 107.023804 56119.578125 119.012497 691253.75 137.023102 30244.439453 139.050003 264613.34375 140.034195 39433.441406 157.060593 111314.03125 171.076294 70802.632812 199.050095 41688.5 215.045105 39946.410156 243.039993 355590.21875 261.050598 88991.0625 275.066315 911807.6875 280.071594 32164.380859 289.082092 104300.1875 312.097992 29023.460938 324.061615 71432.992188 381.083191 77732.539062 413.109497 74131.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013937958 PEPMASS=435.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halosulfuron-methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22) INCHIAUX=FMGZEUWROYGLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937958 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937958 SCANS=4177 52.916901 1625.22998 52.917702 9188.700195 52.9188 12004.80957 52.919701 4350.410156 52.920399 1974.790039 154.662292 1797.47998 154.677704 2676.379883 156.076706 53828.710938 182.056107 1784164.125 183.059204 7865.990234 221.973801 9537.929688 253.998398 3130.639893 403.02359 17597.480469 435.048615 9801.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013937959 PEPMASS=435.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halosulfuron-methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22) INCHIAUX=FMGZEUWROYGLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937959 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937959 SCANS=4178 52.9174 2260.949951 52.918098 1793.949951 52.918701 7018.649902 52.919601 2686.889893 83.023903 11765.200195 139.050201 4356.430176 154.662598 2520.120117 156.076706 53039.671875 157.060699 9546.780273 167.033005 1646.890015 181.450302 1571.329956 182.056107 2126590.5 183.059006 10454.950195 221.973495 17692.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013937960 PEPMASS=435.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halosulfuron-methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22) INCHIAUX=FMGZEUWROYGLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937960 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937960 SCANS=4179 52.916901 3796.959961 52.9179 5468.450195 52.918499 8985.009766 52.9193 9724.290039 52.9203 2007.77002 82.028702 1689.0 83.023697 184724.59375 100.0392 9676.089844 138.065903 2262.72998 139.050095 61186.050781 150.029404 1595.040039 156.076599 41000.691406 157.060699 150378.625 167.031998 1810.069946 182.056 1728897.875 183.059006 9017.589844 221.973694 18808.339844 247.952499 5071.859863 END IONS BEGIN IONS TITLE=CCMSLIB00013937961 PEPMASS=435.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halosulfuron-methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22) INCHIAUX=FMGZEUWROYGLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937961 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937961 SCANS=4180 52.917599 12556.820312 52.919201 16587.039062 71.060204 15699.509766 82.028603 12941.290039 83.023804 586061.8125 93.008301 6743.77002 100.039101 24656.509766 139.050095 218705.640625 156.076599 21006.189453 157.060699 397869.09375 182.055893 884941.75 221.973404 11615.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013937962 PEPMASS=435.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halosulfuron-methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22) INCHIAUX=FMGZEUWROYGLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937962 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937962 SCANS=4181 68.996803 18862.5 71.060097 50637.949219 82.028503 27417.910156 83.023697 837642.875 93.008102 38265.769531 100.039001 23057.789062 139.050003 338705.0 157.060699 370117.15625 182.055893 271965.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013937963 PEPMASS=435.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Halosulfuron-methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22) INCHIAUX=FMGZEUWROYGLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937963 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937963 SCANS=4182 52.919102 18696.099609 56.012901 24694.679688 68.996902 42760.601562 71.060097 68001.90625 81.044502 22687.890625 82.028503 38851.210938 83.023697 882001.0625 93.008102 104260.546875 109.039497 17452.619141 139.050201 283224.1875 157.060806 181989.0625 182.056107 60409.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013937964 PEPMASS=435.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Halosulfuron-methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22) INCHIAUX=FMGZEUWROYGLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937964 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937964 SCANS=4183 56.012901 11007.099609 68.997002 21993.650391 71.060204 27177.779297 81.044601 9151.94043 82.028603 19813.300781 83.023804 560752.75 93.008102 67281.601562 100.0392 11351.070312 107.023903 9053.610352 139.050095 183463.5 147.669693 11600.110352 147.674103 9060.5 147.679794 13499.860352 147.695999 11122.150391 147.705795 8779.589844 156.076599 25442.919922 157.060699 257752.0 182.055893 1305631.625 221.973404 26395.869141 247.952805 11947.889648 END IONS BEGIN IONS TITLE=CCMSLIB00013937965 PEPMASS=275.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neburon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) INCHIAUX=CCGPUGMWYLICGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937965 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937965 SCANS=4184 52.917599 16145.709961 52.9193 15549.480469 57.069599 398536.90625 57.072899 5678.359863 57.074402 2418.77002 58.0284 170372.984375 58.031799 1285.579956 88.111702 1340280.625 114.091003 272727.8125 159.9711 1284.550049 187.966095 5962.299805 219.009598 2652.159912 275.071198 1935899.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937966 PEPMASS=275.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neburon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) INCHIAUX=CCGPUGMWYLICGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937966 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937966 SCANS=4185 41.038399 96628.25 41.040501 1263.72998 52.917999 5468.350098 52.919601 4039.689941 57.069698 961571.875 57.072899 4880.600098 58.028599 310631.15625 58.032001 3143.600098 58.033699 2210.350098 58.064899 4471.109863 86.096603 946.130005 87.907402 1096.699951 88.1119 1416961.25 114.091202 131464.703125 127.018501 1174.530029 159.971603 22617.349609 161.987198 8563.219727 187.966599 33192.71875 219.009094 4217.109863 275.030304 832.960022 275.071808 66642.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013937967 PEPMASS=275.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neburon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) INCHIAUX=CCGPUGMWYLICGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937967 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937967 SCANS=4186 41.038399 144183.3125 52.918301 18601.5 57.069599 1007404.75 58.0285 266032.96875 88.111801 396746.5625 114.091103 14558.580078 127.018204 16411.240234 159.971497 109246.820312 161.987305 13537.790039 187.966507 19208.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013937968 PEPMASS=275.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neburon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) INCHIAUX=CCGPUGMWYLICGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937968 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937968 SCANS=4187 41.038399 160333.875 52.9175 7748.689941 52.919102 17363.990234 57.069599 665971.4375 58.0285 217955.90625 88.111801 74817.679688 123.994797 6997.299805 125.002602 15784.709961 127.018204 43558.628906 132.960602 37502.738281 152.997604 12998.599609 159.971497 134497.703125 161.987305 5716.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013937969 PEPMASS=275.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neburon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) INCHIAUX=CCGPUGMWYLICGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937969 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937969 SCANS=4188 41.038399 152545.4375 41.040501 3380.0 44.049198 737.669983 52.9179 16286.589844 52.919498 8517.490234 53.001999 1845.27002 53.013199 4060.340088 55.0541 3229.800049 57.069599 326834.09375 57.072899 3448.350098 57.074402 1775.849976 58.0285 177059.40625 58.0336 822.719971 58.064999 624.859985 72.983902 765.890015 86.963097 1335.939941 88.111801 13501.5 108.983803 7589.899902 123.994698 14335.480469 125.002502 49446.410156 127.018204 70692.640625 132.960495 102983.882812 144.960007 2679.620117 145.034607 625.090027 152.997604 10161.129883 159.971497 75873.273438 161.986893 620.820007 172.966705 6238.959961 228.608505 594.039978 281.948914 611.950012 END IONS BEGIN IONS TITLE=CCMSLIB00013937970 PEPMASS=275.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Neburon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) INCHIAUX=CCGPUGMWYLICGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937970 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937970 SCANS=4189 41.038502 131449.625 52.918598 20022.970703 57.069698 134421.90625 58.028599 141387.15625 72.983902 6844.589844 108.983902 24221.189453 123.995102 12499.410156 125.002701 72581.03125 127.018303 80176.1875 132.960693 133180.046875 159.971695 24333.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013937971 PEPMASS=275.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Neburon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) INCHIAUX=CCGPUGMWYLICGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937971 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937971 SCANS=4190 57.069698 418166.75 58.028599 165789.1875 65.038399 7958.069824 72.983704 16736.300781 74.0149 17689.460938 82.944801 8028.029785 88.1119 106223.25 90.0336 7441.830078 108.983902 15018.950195 125.002602 36766.789062 127.018303 52800.230469 132.960602 73657.75 147.668503 14968.030273 147.678299 13901.209961 147.697205 19460.449219 147.705902 16226.679688 152.997696 9707.839844 159.971603 92497.726562 161.987305 7272.029785 187.966797 7499.779785 END IONS BEGIN IONS TITLE=CCMSLIB00013937972 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxycarbazone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C INCHI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) INCHIAUX=JTHMVYBOQLDDIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937972 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937972 SCANS=4191 52.916801 2520.73999 52.917702 8769.30957 52.9189 15140.959961 52.919998 3929.22998 114.0298 2412.120117 116.045403 308658.78125 135.044098 9755.849609 154.662903 3641.110107 154.675995 4300.899902 156.076996 4603.399902 158.092407 538885.0 199.005997 453760.40625 209.985703 99512.117188 215.113998 5315.049805 325.023987 12409.349609 367.071014 14747.5 END IONS BEGIN IONS TITLE=CCMSLIB00013937973 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxycarbazone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C INCHI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) INCHIAUX=JTHMVYBOQLDDIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937973 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937973 SCANS=4192 43.054298 3466.159912 52.9175 9782.400391 52.919998 6102.899902 58.028702 8870.799805 99.055199 20229.359375 114.0298 35281.738281 116.045403 651011.3125 128.045502 3737.459961 135.044006 124688.742188 146.023102 5811.089844 156.076797 19529.679688 158.092407 169639.265625 168.9953 33180.75 199.005905 359780.25 209.985504 149854.515625 282.016113 3705.610107 END IONS BEGIN IONS TITLE=CCMSLIB00013937974 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxycarbazone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C INCHI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) INCHIAUX=JTHMVYBOQLDDIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937974 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937974 SCANS=4193 41.038502 7773.160156 43.054199 5197.660156 52.917099 5399.009766 52.917801 10140.759766 52.918598 6677.47998 52.9198 7314.040039 58.028702 23386.720703 77.038597 26095.210938 79.054199 20542.490234 90.033798 26000.109375 92.025597 4890.02002 95.049103 34348.078125 99.055298 5294.72998 105.033401 3632.169922 105.0448 6379.640137 107.049202 5126.450195 114.0299 36802.449219 116.045502 743652.25 120.020699 16271.040039 130.039795 3236.52002 130.061401 2907.649902 135.033295 2307.830078 135.044205 390110.6875 135.055298 1824.199951 138.031296 7395.140137 146.023895 61487.378906 154.663193 2091.550049 158.092499 17413.900391 168.995697 37787.238281 199.0065 143729.984375 209.986206 72894.476562 224.996704 3285.399902 END IONS BEGIN IONS TITLE=CCMSLIB00013937975 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxycarbazone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C INCHI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) INCHIAUX=JTHMVYBOQLDDIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937975 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937975 SCANS=4194 52.917999 11199.870117 58.028599 38674.941406 77.038498 103646.570312 79.0541 44417.46875 90.033798 104481.703125 92.025597 26274.419922 95.049103 125222.820312 105.033401 13620.419922 105.0448 25812.910156 114.0299 15830.839844 116.045502 680404.5 120.020599 25870.710938 135.044205 311595.875 138.031204 12963.259766 146.023697 61376.21875 168.995697 19742.550781 199.006195 20443.640625 209.985901 13172.360352 END IONS BEGIN IONS TITLE=CCMSLIB00013937976 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxycarbazone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C INCHI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) INCHIAUX=JTHMVYBOQLDDIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937976 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937976 SCANS=4195 58.0285 49143.949219 77.0383 158337.5625 79.054001 33541.460938 90.033501 161539.40625 92.025398 70599.65625 95.048798 201675.4375 105.033401 16890.939453 105.044502 39625.558594 116.045197 498580.75 120.020401 22441.269531 135.0439 112209.226562 146.023499 17634.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013937977 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propoxycarbazone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C INCHI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) INCHIAUX=JTHMVYBOQLDDIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937977 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937977 SCANS=4196 51.022701 27882.560547 52.917801 14661.089844 58.0285 65586.828125 59.0238 17550.189453 63.022701 15684.830078 77.0383 179279.125 79.054001 15908.459961 90.0336 165454.921875 92.025398 120235.023438 95.048897 205175.4375 105.044601 42417.988281 116.045303 298228.5 135.0439 24922.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013937978 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Propoxycarbazone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC1=NN(C(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C INCHI=InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) INCHIAUX=JTHMVYBOQLDDIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937978 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937978 SCANS=4197 58.028599 41257.371094 77.038399 101519.976562 79.0541 19505.929688 90.033699 99856.460938 92.025497 64043.71875 95.049004 104691.546875 105.044701 23246.199219 116.045403 492801.25 135.044098 194058.5625 146.023804 33079.421875 168.995499 24316.439453 199.006195 113835.851562 209.985901 70028.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013937979 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azimsulfuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1 INCHI=InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24) INCHIAUX=MAHPNPYYQAIOJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937979 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937979 SCANS=4198 52.916901 2973.02002 52.9175 6639.910156 52.918201 6722.629883 52.918999 6354.939941 52.919701 7491.080078 154.677597 3104.01001 156.076706 260279.234375 182.055893 2257839.0 183.059204 10566.790039 244.061096 95390.460938 270.040314 33264.449219 425.108704 9500.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013937980 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azimsulfuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1 INCHI=InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24) INCHIAUX=MAHPNPYYQAIOJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937980 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937980 SCANS=4199 52.9174 5091.240234 52.918201 2421.310059 52.919601 4517.169922 52.920399 1665.0 83.023903 21772.900391 100.039101 4746.0 139.050293 8340.19043 154.663193 1805.819946 155.998703 14185.339844 156.076706 328970.28125 157.060699 15569.910156 182.055893 1901020.5 183.059296 7172.879883 227.0345 114643.703125 244.061096 67744.1875 270.040314 53401.191406 END IONS BEGIN IONS TITLE=CCMSLIB00013937981 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azimsulfuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1 INCHI=InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24) INCHIAUX=MAHPNPYYQAIOJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937981 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937981 SCANS=4200 52.917702 10539.730469 52.9193 10976.639648 66.033699 14638.160156 83.023804 204569.4375 83.990097 4151.060059 93.044601 19045.429688 100.039101 49239.300781 107.023804 7533.200195 124.0504 5238.72998 138.996307 4167.859863 139.050201 72080.34375 151.061096 5411.330078 154.991104 5636.390137 155.998795 208910.59375 156.076706 292951.8125 157.060699 165131.734375 163.072601 4028.639893 182.056 1302230.25 183.059601 6166.939941 227.034698 174714.8125 244.061295 18697.75 270.040314 6195.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013937982 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azimsulfuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1 INCHI=InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24) INCHIAUX=MAHPNPYYQAIOJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937982 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937982 SCANS=4201 52.919102 22862.380859 66.033699 44940.589844 71.060204 19266.029297 80.012901 26788.5 83.023804 506070.1875 83.990097 23996.330078 93.044502 30560.039062 100.039101 127494.1875 107.023903 34056.121094 124.0504 17990.439453 138.995895 26118.609375 139.050095 191058.4375 154.990906 25252.529297 155.998703 304744.78125 156.076706 168617.71875 157.060699 325975.1875 182.056 547475.625 227.0345 43209.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013937983 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azimsulfuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1 INCHI=InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24) INCHIAUX=MAHPNPYYQAIOJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937983 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937983 SCANS=4202 57.044498 25586.560547 66.0336 66350.632812 68.012901 22592.839844 68.996902 19282.490234 71.060097 40770.949219 80.012802 71999.109375 80.036697 28632.470703 81.020699 40836.488281 82.028503 31679.099609 83.023697 638077.8125 83.989998 42344.46875 93.008102 32993.039062 93.044502 22290.650391 100.039101 138224.828125 107.023804 48929.070312 111.0009 25421.550781 124.050301 27186.630859 138.995895 50619.859375 139.050003 256573.890625 154.990799 30869.320312 155.998703 149597.1875 156.076599 60369.890625 157.060593 237909.671875 182.056 136241.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013937984 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azimsulfuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1 INCHI=InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24) INCHIAUX=MAHPNPYYQAIOJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937984 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937984 SCANS=4203 57.044498 40365.25 66.0336 78916.960938 68.012802 35970.25 68.996803 33373.269531 71.060097 46916.148438 80.012802 113822.796875 80.036697 33624.140625 81.020699 80631.796875 82.028503 42064.628906 83.023697 614957.0 83.989998 43732.441406 93.008102 78256.8125 100.039001 93301.4375 107.023804 32105.910156 111.0009 23266.380859 138.996002 52176.109375 139.050095 176294.578125 155.998596 41185.390625 157.060699 99241.21875 182.055893 20936.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013937985 PEPMASS=425.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Azimsulfuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=NN2C)C2=NN(C)N=N2)=N1 INCHI=InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24) INCHIAUX=MAHPNPYYQAIOJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937985 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937985 SCANS=4204 66.033699 44713.570312 80.012901 62453.398438 81.020798 46887.039062 83.023804 427852.78125 93.008202 49510.839844 100.0392 75213.328125 138.996002 31558.050781 139.050095 141069.1875 155.998795 183546.125 156.076706 186911.640625 157.060699 210419.59375 182.056 942666.0 227.034698 193571.546875 244.061096 32836.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013937986 PEPMASS=411.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benfuracarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C INCHI=InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3 INCHIAUX=FYZBOYWSHKHDMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937986 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937986 SCANS=4205 52.917198 12727.089844 52.918598 7769.870117 52.919601 18267.509766 70.0653 2787.409912 112.075798 8133.089844 116.070702 3608.48999 154.662704 2254.189941 154.676697 3072.780029 158.117599 1014666.875 160.133804 4422.109863 190.089493 12316.820312 195.047394 856330.75 252.068893 979910.5 253.071793 2280.530029 411.194214 18641.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013937987 PEPMASS=411.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benfuracarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C INCHI=InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3 INCHIAUX=FYZBOYWSHKHDMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937987 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937987 SCANS=4206 52.9175 4823.810059 52.9184 1928.709961 52.919998 3058.179932 58.028702 2146.76001 70.065002 21936.970703 74.059898 2462.199951 88.039299 1919.430054 90.037102 3315.610107 102.0009 2528.02002 112.0756 42141.160156 116.070503 23235.429688 130.086197 12956.450195 144.047302 2103.02002 153.036896 6853.27002 154.677002 1941.290039 158.117599 404678.75 160.133194 3299.439941 161.059906 6464.680176 162.067505 39742.230469 167.052597 8557.769531 177.036606 5667.490234 190.089294 1826.589966 194.377197 2143.709961 195.047394 2246736.0 195.720993 2979.929932 196.050507 11714.94043 252.069 105087.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013937988 PEPMASS=411.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benfuracarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C INCHI=InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3 INCHIAUX=FYZBOYWSHKHDMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937988 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937988 SCANS=4207 43.017799 6671.330078 43.054199 5302.160156 52.917099 8100.439941 52.917702 5269.859863 52.918499 4968.870117 52.919601 8830.209961 58.028599 13924.790039 70.065002 59950.390625 74.059898 10525.759766 84.974197 32257.220703 88.0392 11322.25 93.069801 4055.590088 102.000702 5556.430176 105.069801 7264.040039 109.028503 9360.200195 109.064796 10810.269531 111.080399 22413.160156 112.0756 54505.859375 115.054199 24089.099609 116.062103 6522.220215 116.070602 37336.359375 125.0056 13436.540039 130.086197 21100.380859 133.064697 26385.640625 137.059799 8985.019531 139.020996 3781.199951 139.057297 4520.879883 143.049103 21441.5 144.057007 29559.390625 149.005295 5297.410156 149.041901 24440.789062 153.036804 86640.59375 158.117599 126867.359375 161.059692 50352.570312 162.067505 415434.6875 167.016403 12346.339844 167.052505 71562.382812 177.036804 61220.960938 195.047394 1793220.0 196.050507 8638.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013937989 PEPMASS=411.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benfuracarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C INCHI=InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3 INCHIAUX=FYZBOYWSHKHDMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937989 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937989 SCANS=4208 70.065002 78099.03125 84.974098 127939.789062 97.010498 39967.609375 105.069801 39842.300781 109.028297 108479.960938 109.064697 37901.171875 111.080399 38746.191406 115.054199 81731.359375 116.061996 60469.359375 125.005501 97052.273438 133.064697 68110.117188 143.049103 50990.878906 144.057007 168690.75 149.042007 60904.320312 153.036896 142532.453125 161.059799 68345.507812 162.067596 748989.4375 167.016205 32291.300781 167.052505 81375.601562 177.036896 101106.726562 195.047501 603126.25 END IONS BEGIN IONS TITLE=CCMSLIB00013937990 PEPMASS=411.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benfuracarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C INCHI=InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3 INCHIAUX=FYZBOYWSHKHDMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937990 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937990 SCANS=4209 43.0177 35813.628906 58.028599 32378.230469 70.065002 72477.507812 81.069702 30862.810547 84.974098 192105.453125 91.0541 34701.640625 97.010498 144463.015625 105.069801 78268.46875 109.028297 326877.65625 109.064697 50127.328125 111.080299 26681.720703 115.054199 125648.15625 116.061996 222244.09375 123.043999 39802.429688 125.005501 154557.4375 133.064697 65652.179688 134.018494 25340.119141 143.049194 46524.269531 144.057007 293005.34375 147.044098 64469.339844 149.042007 51882.160156 153.036896 75867.8125 161.059799 44541.199219 162.067596 450274.03125 167.016205 23904.490234 167.052505 30616.550781 177.037094 55736.671875 195.047607 92797.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013937991 PEPMASS=411.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benfuracarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C INCHI=InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3 INCHIAUX=FYZBOYWSHKHDMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937991 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937991 SCANS=4210 43.017601 37338.449219 53.0383 25741.380859 58.0285 41417.78125 70.064903 56720.269531 79.054001 44127.429688 81.033203 60453.140625 81.069603 38917.378906 84.973999 205461.421875 91.054001 57505.191406 97.010399 237576.90625 105.069603 83039.328125 109.028198 463532.125 109.064598 36830.148438 115.0541 194721.0625 116.061897 375741.1875 120.056801 25562.830078 123.0439 59223.980469 125.005402 104292.09375 133.064697 45274.101562 134.018402 37934.019531 143.049103 31343.179688 144.0569 226512.78125 147.044006 98205.710938 149.042007 24347.25 161.059799 30668.699219 162.067505 139413.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013937992 PEPMASS=411.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benfuracarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C INCHI=InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3 INCHIAUX=FYZBOYWSHKHDMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937992 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937992 SCANS=4211 58.028702 22959.580078 70.065102 52708.140625 79.054199 23991.099609 81.033401 52672.851562 84.974197 132490.375 91.054199 39667.179688 97.010597 109145.15625 105.069901 44348.640625 109.028397 214503.09375 109.064796 24778.830078 112.075699 23550.25 115.054199 173510.703125 116.061996 172229.203125 123.044098 26168.849609 125.0056 70351.023438 133.064804 41475.988281 134.018494 23456.980469 143.049194 34406.808594 144.057007 147820.171875 147.044098 60499.398438 147.675598 20320.240234 149.042007 35428.449219 153.036896 81672.546875 158.117599 68108.710938 161.059799 52844.011719 162.067596 428454.96875 167.016205 21992.189453 167.052597 48341.488281 177.036896 65300.300781 195.047394 1262695.125 END IONS BEGIN IONS TITLE=CCMSLIB00013937993 PEPMASS=414.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinosulfuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=NC(OC)=N1 INCHI=InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) INCHIAUX=WMLPCIHUFDKWJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937993 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937993 SCANS=4212 52.917099 4070.959961 52.917801 8495.620117 52.9188 6284.859863 52.919601 10862.330078 59.049 60175.121094 83.024101 5080.560059 121.028198 79484.609375 125.005402 24726.810547 137.005402 26560.789062 141.000397 27114.269531 154.662796 3679.100098 157.071899 254766.59375 169.031403 8883.639648 183.011505 103252.132812 183.051193 2352546.25 184.054199 7702.399902 185.026596 45535.75 201.0215 4806.819824 214.093506 4450.850098 215.037201 130878.851562 414.107697 36986.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013937994 PEPMASS=414.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinosulfuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=NC(OC)=N1 INCHI=InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) INCHIAUX=WMLPCIHUFDKWJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937994 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937994 SCANS=4213 45.033298 14089.870117 52.919399 5242.0 57.044498 14343.389648 59.048901 126770.203125 69.008202 5786.890137 83.023697 58778.410156 91.0541 4752.470215 97.0103 12659.549805 113.005302 14685.94043 121.028099 236945.5 125.005302 177331.453125 137.005295 125348.242188 139.020996 8842.459961 141.000198 186850.6875 156.995102 11412.55957 157.071793 452804.40625 165.000305 13241.570312 169.031494 13280.349609 182.067505 5873.359863 183.010895 354717.09375 183.050995 1472951.625 185.026505 56312.859375 215.037094 39988.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013937995 PEPMASS=414.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinosulfuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=NC(OC)=N1 INCHI=InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) INCHIAUX=WMLPCIHUFDKWJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937995 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937995 SCANS=4214 45.033401 30001.480469 57.044601 80797.742188 59.049 98663.757812 69.008202 49757.910156 83.023903 370967.125 91.054199 59271.351562 97.010597 98444.289062 113.0056 114392.523438 121.028503 256962.359375 125.005699 268217.96875 137.005798 149550.78125 141.000702 255909.0 157.072296 323882.96875 183.011505 291220.09375 183.051697 721972.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013937996 PEPMASS=414.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinosulfuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=NC(OC)=N1 INCHI=InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) INCHIAUX=WMLPCIHUFDKWJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937996 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937996 SCANS=4215 43.0289 34809.480469 45.033298 33372.449219 57.044498 150698.046875 58.0285 33697.710938 59.048901 75058.117188 65.0383 59684.96875 69.008003 101973.296875 72.044098 34705.800781 83.023697 615882.0625 91.053902 182288.546875 95.048798 22875.830078 97.0103 226547.84375 101.034203 33774.25 109.010399 22324.480469 113.005302 250483.171875 121.028198 231753.40625 125.005302 185367.1875 137.005295 131090.671875 141.000305 149313.609375 157.071793 128351.953125 183.010895 104531.609375 183.051102 205195.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013937997 PEPMASS=414.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinosulfuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=NC(OC)=N1 INCHI=InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) INCHIAUX=WMLPCIHUFDKWJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937997 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937997 SCANS=4216 43.0289 43640.730469 44.979099 17680.550781 45.033298 34590.800781 52.918201 19984.220703 53.038399 12113.5 56.012798 17256.759766 57.044399 166451.75 58.0285 41367.261719 59.048901 60789.199219 65.0383 157471.765625 69.008003 123722.75 72.044098 45452.210938 77.0383 21615.570312 83.023697 601010.1875 85.0103 24335.529297 91.053902 238161.515625 95.048798 32179.109375 97.0103 260493.296875 101.034203 28701.359375 109.010399 33242.550781 113.005302 259218.59375 121.028099 169311.890625 125.005302 71661.03125 137.005295 103102.476562 141.000305 54892.53125 157.071793 29164.769531 183.010895 20331.609375 183.051102 36601.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013937998 PEPMASS=414.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinosulfuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=NC(OC)=N1 INCHI=InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) INCHIAUX=WMLPCIHUFDKWJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937998 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937998 SCANS=4217 43.0289 46561.851562 44.979198 22524.830078 45.033298 31989.439453 52.917198 13438.69043 52.919601 16384.140625 53.038399 24210.839844 56.012901 25512.070312 57.044498 159502.53125 58.028599 48291.601562 59.049 46984.511719 65.038399 272128.5 69.008102 132122.984375 72.044197 45598.109375 77.038399 29528.849609 83.023804 474877.78125 85.010399 27077.240234 91.054001 210811.671875 95.049004 38074.871094 97.010498 224271.84375 101.034401 16051.080078 109.010498 39656.878906 113.005402 182900.046875 121.028297 112091.382812 125.005501 19661.140625 137.0056 75753.101562 141.000595 12775.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013937999 PEPMASS=414.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cinosulfuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=NC(OC)=N1 INCHI=InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21) INCHIAUX=WMLPCIHUFDKWJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013937999 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013937999 SCANS=4218 57.044498 96403.671875 58.0285 25060.449219 59.048901 52331.101562 65.0383 143241.109375 69.008102 93800.359375 72.044098 26731.570312 77.0383 20839.820312 83.023697 414749.0625 91.053902 133360.90625 95.048897 21402.410156 97.010399 156852.34375 101.034302 18543.580078 109.010498 24955.429688 113.005302 151615.5 121.028198 186764.796875 125.005402 146564.65625 137.005402 129826.09375 141.000305 147214.546875 157.071793 192693.953125 183.011002 210553.046875 183.051102 535877.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938000 PEPMASS=615.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpicoxamid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)=C1OCOC(=O)C(C)C INCHI=InChI=1S/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34)/t19-,21+,22-,25-/m0/s1 INCHIAUX=QGTOTYJSCYHYFK-RBODFLQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938000 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938000 SCANS=4219 52.916698 1320.060059 52.9179 19397.279297 52.919399 13209.450195 154.662704 3469.75 154.678696 1785.98999 207.076004 4494.160156 211.071198 14717.980469 239.066299 209643.265625 251.066101 7345.299805 309.108398 18008.880859 339.118713 5397.950195 515.203125 14079.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013938001 PEPMASS=615.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpicoxamid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)=C1OCOC(=O)C(C)C INCHI=InChI=1S/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34)/t19-,21+,22-,25-/m0/s1 INCHIAUX=QGTOTYJSCYHYFK-RBODFLQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938001 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938001 SCANS=4220 43.054199 6836.540039 52.9165 4867.279785 52.917599 3840.52002 52.9189 9854.860352 52.919899 6140.629883 52.921101 1492.47998 143.085297 3323.27002 152.035004 1556.119995 154.660995 2525.189941 154.679199 1906.290039 170.044693 13029.480469 189.091202 8171.899902 193.061005 4440.399902 207.076508 11524.360352 211.071396 132368.796875 239.066299 539192.75 240.069107 1855.699951 251.065903 6474.359863 END IONS BEGIN IONS TITLE=CCMSLIB00013938002 PEPMASS=615.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpicoxamid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)=C1OCOC(=O)C(C)C INCHI=InChI=1S/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34)/t19-,21+,22-,25-/m0/s1 INCHIAUX=QGTOTYJSCYHYFK-RBODFLQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938002 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938002 SCANS=4221 41.038601 3518.280029 43.054199 7492.990234 44.0494 5079.580078 52.917099 2857.719971 52.9184 17599.400391 52.919498 12787.139648 124.039597 2760.310059 126.055 1286.609985 138.055298 2485.040039 142.049896 39132.539062 143.085602 10129.709961 151.0504 2397.48999 152.034393 20997.380859 154.661697 2328.570068 154.678802 1886.609985 165.065994 32534.830078 170.044907 180045.09375 171.080093 2190.560059 177.065704 7682.990234 182.044601 1249.650024 189.091095 3088.27002 193.060806 47210.941406 195.076401 7717.259766 207.076706 4904.509766 211.071396 115340.648438 239.066299 317425.0 257.077698 1259.150024 END IONS BEGIN IONS TITLE=CCMSLIB00013938003 PEPMASS=615.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpicoxamid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)=C1OCOC(=O)C(C)C INCHI=InChI=1S/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34)/t19-,21+,22-,25-/m0/s1 INCHIAUX=QGTOTYJSCYHYFK-RBODFLQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938003 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938003 SCANS=4222 41.038399 7456.169922 43.054001 8652.480469 44.049301 6168.660156 52.917198 11800.669922 52.919601 21663.359375 124.039299 13276.830078 138.054901 20081.939453 142.049805 231288.53125 143.085495 11060.610352 150.042297 19828.25 151.050201 22642.900391 152.034195 35857.769531 156.065598 6784.25 165.065903 95292.671875 170.0448 305732.5625 177.065796 8615.769531 193.060898 53525.46875 195.076401 4900.330078 211.071503 36536.359375 239.066696 91548.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013938004 PEPMASS=615.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpicoxamid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)=C1OCOC(=O)C(C)C INCHI=InChI=1S/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34)/t19-,21+,22-,25-/m0/s1 INCHIAUX=QGTOTYJSCYHYFK-RBODFLQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938004 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938004 SCANS=4223 43.0541 9716.650391 52.917702 14625.480469 52.9193 18711.960938 69.033302 10376.610352 109.015701 9788.44043 124.0392 20194.439453 138.054901 42093.28125 142.049805 419240.8125 150.042404 54474.660156 151.050201 47064.449219 152.034195 20884.109375 156.065506 15679.219727 165.065903 77406.273438 170.044907 172084.046875 193.060898 22354.710938 239.066406 12272.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013938005 PEPMASS=615.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpicoxamid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)=C1OCOC(=O)C(C)C INCHI=InChI=1S/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34)/t19-,21+,22-,25-/m0/s1 INCHIAUX=QGTOTYJSCYHYFK-RBODFLQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938005 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938005 SCANS=4224 41.038502 12066.299805 43.0541 8040.189941 52.917301 10872.160156 52.9188 15057.599609 52.919899 9383.120117 56.049301 11844.589844 67.0177 9354.629883 69.033302 28708.960938 78.033699 15683.290039 94.028702 8220.360352 109.0158 27824.900391 110.059898 8257.679688 124.039299 20980.349609 128.062195 10223.639648 136.026901 11210.879883 138.054993 42091.96875 142.050003 445314.28125 150.042496 79253.46875 151.050293 57193.320312 156.065704 16065.740234 165.066101 30999.490234 170.045105 54494.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013938006 PEPMASS=615.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenpicoxamid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=NC(C(=O)N[C@H]2COC(=O)[C@H](CC3=CC=CC=C3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)=C1OCOC(=O)C(C)C INCHI=InChI=1S/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25H,14-16H2,1-6H3,(H,33,34)/t19-,21+,22-,25-/m0/s1 INCHIAUX=QGTOTYJSCYHYFK-RBODFLQRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938006 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938006 SCANS=4225 69.033401 7954.120117 109.015701 12711.639648 124.039398 32307.070312 138.054901 35829.601562 142.049805 323753.125 143.085495 13058.230469 147.667892 15218.169922 147.677795 15808.639648 147.697296 21816.070312 147.706894 17488.919922 150.042297 52223.910156 151.050095 40630.679688 152.034195 26683.259766 156.065506 9237.379883 165.065796 80651.273438 170.044693 296216.0 177.065796 12017.759766 189.090897 10206.150391 193.060593 78529.960938 195.076401 9821.379883 207.076508 17856.25 211.071304 228095.96875 239.066101 1060032.25 251.066101 9625.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013938007 PEPMASS=411.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bensulfuron-methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(CS(=O)(=O)NC(=O)NC2=NC(OC)=CC(OC)=N2)C=CC=C1 INCHI=InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) INCHIAUX=XMQFTWRPUQYINF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938007 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938007 SCANS=4226 52.9188 26793.179688 149.059601 2331776.25 150.063004 12203.299805 156.076599 117852.039062 166.086304 14136.219727 182.056 986277.3125 199.082794 11952.719727 213.021606 43239.140625 411.097412 71791.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013938008 PEPMASS=411.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bensulfuron-methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(CS(=O)(=O)NC(=O)NC2=NC(OC)=CC(OC)=N2)C=CC=C1 INCHI=InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) INCHIAUX=XMQFTWRPUQYINF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938008 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938008 SCANS=4227 52.917702 8203.709961 52.9198 5316.919922 83.023903 6507.839844 91.054298 12512.25 100.0392 4928.259766 119.049103 99981.5625 134.059906 17673.109375 148.609497 2433.73999 149.059692 2810457.75 150.063095 15278.049805 154.663193 2476.719971 156.076706 221321.921875 157.060898 5280.060059 160.039307 3219.120117 166.085907 5558.970215 182.056107 1060218.0 183.059494 2383.75 199.082703 11110.599609 272.103699 5946.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013938009 PEPMASS=411.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bensulfuron-methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(CS(=O)(=O)NC(=O)NC2=NC(OC)=CC(OC)=N2)C=CC=C1 INCHI=InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) INCHIAUX=XMQFTWRPUQYINF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938009 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938009 SCANS=4228 52.917301 5157.580078 52.918499 17799.550781 52.919701 4439.580078 83.023804 91066.757812 91.0541 148829.328125 100.0392 52919.730469 107.049004 5661.060059 109.064697 40591.839844 116.049698 3549.409912 119.049004 659574.6875 124.050598 2684.830078 134.059906 26198.460938 139.050095 34351.910156 149.059692 2195372.25 150.063202 14590.099609 156.076706 209444.9375 157.060699 73702.171875 160.039093 5673.680176 182.056 778199.3125 272.102509 3322.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938010 PEPMASS=411.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bensulfuron-methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(CS(=O)(=O)NC(=O)NC2=NC(OC)=CC(OC)=N2)C=CC=C1 INCHI=InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) INCHIAUX=XMQFTWRPUQYINF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938010 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938010 SCANS=4229 83.023804 263261.90625 91.054001 631252.9375 100.039101 108383.03125 109.064598 141823.390625 119.049004 1125224.875 139.050095 108408.203125 149.059601 1144416.875 156.076706 109277.921875 157.060699 172739.703125 182.056 336314.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013938011 PEPMASS=411.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bensulfuron-methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(CS(=O)(=O)NC(=O)NC2=NC(OC)=CC(OC)=N2)C=CC=C1 INCHI=InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) INCHIAUX=XMQFTWRPUQYINF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938011 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938011 SCANS=4230 52.917999 18097.210938 57.044498 22814.330078 65.0383 48594.269531 68.012802 17740.320312 71.060097 19739.490234 82.028503 19814.570312 83.023697 330361.75 91.053902 1273791.5 100.039001 102598.9375 107.048897 27837.910156 109.064598 185873.40625 116.049202 22166.279297 119.048897 915337.5625 119.059097 35872.769531 124.050301 17762.380859 139.050003 140688.1875 149.059601 398146.0625 156.076706 34166.058594 157.060699 136206.625 182.056 76836.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013938012 PEPMASS=411.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bensulfuron-methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(CS(=O)(=O)NC(=O)NC2=NC(OC)=CC(OC)=N2)C=CC=C1 INCHI=InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) INCHIAUX=XMQFTWRPUQYINF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938012 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938012 SCANS=4231 57.044498 29285.099609 65.0383 147182.765625 68.012901 26912.919922 71.060097 24798.550781 82.028503 29618.369141 83.023697 328834.53125 91.054001 1818371.75 93.008102 43327.949219 100.039101 64567.96875 107.049004 23277.230469 109.064598 152687.140625 116.049301 24017.929688 119.049004 492838.6875 119.059196 28126.820312 139.050095 102386.070312 149.059692 116011.078125 157.060806 57302.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013938013 PEPMASS=411.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bensulfuron-methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(CS(=O)(=O)NC(=O)NC2=NC(OC)=CC(OC)=N2)C=CC=C1 INCHI=InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) INCHIAUX=XMQFTWRPUQYINF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938013 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938013 SCANS=4232 65.038399 136123.890625 83.023804 226831.65625 91.054001 1058341.25 93.008102 28456.25 100.039101 62173.359375 109.064598 102399.242188 119.049004 638561.9375 139.050095 75166.960938 149.059601 1284853.25 156.076706 115161.21875 157.060699 110063.078125 182.056 534256.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938014 PEPMASS=303.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cumyluron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)NCC1=C(Cl)C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) INCHIAUX=VYNOULHXXDFBLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938014 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938014 SCANS=4233 52.916901 2003.469971 52.917599 9527.629883 52.918598 8334.379883 52.919498 8683.469727 52.9203 1216.579956 73.035202 1572.589966 73.039398 81553.5625 91.054001 32861.730469 119.085297 1083675.125 120.088997 1736.790039 125.015297 135987.796875 184.426498 1683.040039 185.047607 4037358.5 185.671707 1467.670044 186.050705 12474.870117 303.126312 96332.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013938015 PEPMASS=303.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cumyluron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)NCC1=C(Cl)C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) INCHIAUX=VYNOULHXXDFBLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938015 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938015 SCANS=4234 41.038601 1221.959961 52.9174 2944.530029 52.918598 3246.939941 52.919701 3876.300049 73.039398 141091.515625 79.053902 2876.469971 91.054001 248774.71875 91.060699 1807.670044 119.085297 2022889.875 119.407501 1852.73999 120.088898 5427.490234 125.015099 1255785.0 126.018303 2036.209961 142.041397 2929.830078 185.047607 1324896.25 186.051193 3624.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938016 PEPMASS=303.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cumyluron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)NCC1=C(Cl)C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) INCHIAUX=VYNOULHXXDFBLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938016 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938016 SCANS=4235 41.038601 4018.280029 52.917599 8876.339844 52.918701 10282.5 52.9198 5728.379883 73.039497 39153.601562 79.0541 18321.759766 89.038597 6874.540039 91.0541 933650.0 103.054298 4302.220215 119.085503 1555138.0 120.088898 3688.699951 125.015297 2633222.75 126.018501 7596.009766 185.047806 111925.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013938017 PEPMASS=303.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cumyluron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)NCC1=C(Cl)C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) INCHIAUX=VYNOULHXXDFBLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938017 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938017 SCANS=4236 41.038399 14165.900391 52.917702 8362.769531 52.918499 6928.839844 52.919201 5439.060059 52.9202 3406.879883 63.0228 3373.110107 65.038399 8357.360352 73.039398 4518.060059 79.054001 44596.199219 89.038399 40762.171875 90.046204 9722.030273 91.053902 1905043.625 92.057404 2446.800049 98.999298 14888.049805 103.054001 15751.30957 119.085297 779053.1875 125.014999 3240748.5 126.018402 8139.589844 185.047501 3911.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013938018 PEPMASS=303.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cumyluron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)NCC1=C(Cl)C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) INCHIAUX=VYNOULHXXDFBLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938018 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938018 SCANS=4237 41.038399 21802.810547 52.917198 5858.160156 52.9179 6521.080078 52.9193 13355.589844 52.920101 2016.160034 63.0229 8427.280273 65.038399 35166.0 77.038399 3712.52002 79.054001 61283.351562 89.038399 168672.65625 90.046303 39247.640625 91.0541 2214921.0 92.057503 5564.149902 95.049004 3080.649902 98.999496 78290.796875 103.0541 27677.5 119.085403 216115.25 125.015198 2797086.25 126.018501 7503.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013938019 PEPMASS=303.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cumyluron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)NCC1=C(Cl)C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) INCHIAUX=VYNOULHXXDFBLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938019 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938019 SCANS=4238 41.038399 27642.970703 52.917301 3724.570068 52.9184 14402.410156 52.919601 4269.560059 63.022701 27561.439453 65.0383 126461.273438 72.983704 10634.450195 74.999298 5388.669922 77.0383 14023.589844 79.054001 59385.378906 89.0383 423703.09375 90.046097 130145.171875 91.053902 2235851.75 92.057404 5996.319824 95.048798 13411.459961 98.999397 227066.390625 103.054001 32564.699219 119.085297 49567.789062 125.014999 2070731.25 126.018402 5833.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013938020 PEPMASS=303.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cumyluron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(NC(=O)NCC1=C(Cl)C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) INCHIAUX=VYNOULHXXDFBLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938020 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938020 SCANS=4239 51.0228 11428.179688 63.022701 64450.769531 65.038399 196798.484375 72.983704 36848.910156 73.039398 9636.25 77.0383 27419.550781 79.054001 40050.21875 89.038399 357453.09375 90.046204 133484.203125 91.054001 1738306.375 95.048897 15896.780273 98.999397 201334.265625 103.0541 21261.300781 119.085403 558167.9375 125.015198 2187085.0 147.6698 12901.290039 147.678604 11501.650391 147.694901 9463.849609 147.703003 14254.919922 185.047699 39563.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013938021 PEPMASS=324.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor ESA_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(O)(=O)=O INCHI=InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIAUX=IPVCSECPEVHQOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938021 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938021 SCANS=4240 52.917301 4687.72998 52.918499 14507.219727 52.919701 6393.680176 69.044502 175648.96875 134.096405 57661.320312 154.677002 999.75 256.064301 23503.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013938022 PEPMASS=324.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor ESA_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(O)(=O)=O INCHI=InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIAUX=IPVCSECPEVHQOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938022 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938022 SCANS=4241 52.9184 3592.149902 52.919201 1747.0 69.044502 146764.9375 69.048897 1089.98999 134.096298 195933.0625 154.663193 963.650024 154.677307 2665.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013938023 PEPMASS=324.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor ESA_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(O)(=O)=O INCHI=InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIAUX=IPVCSECPEVHQOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938023 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938023 SCANS=4242 52.917099 3693.409912 52.917702 4492.569824 52.918499 9034.419922 52.919399 7818.819824 52.919998 2677.659912 69.044502 120175.757812 105.069702 1169.76001 134.096298 212854.40625 154.662704 1126.75 154.677002 1901.380005 END IONS BEGIN IONS TITLE=CCMSLIB00013938024 PEPMASS=324.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor ESA_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(O)(=O)=O INCHI=InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIAUX=IPVCSECPEVHQOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938024 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938024 SCANS=4243 52.917 2690.879883 52.917702 6932.560059 52.9184 7391.189941 52.919498 8333.290039 52.9203 1277.23999 69.044502 107075.867188 91.402496 924.72998 105.069702 37589.339844 134.096298 188037.703125 154.676407 1044.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938025 PEPMASS=324.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor ESA_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(O)(=O)=O INCHI=InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIAUX=IPVCSECPEVHQOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938025 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938025 SCANS=4244 52.917599 11661.30957 52.9193 15090.610352 69.044601 86192.21875 79.0541 13396.910156 95.049103 1050.630005 103.054298 5883.009766 105.069801 86012.898438 105.076698 1453.530029 123.080498 1116.290039 134.096405 98422.617188 END IONS BEGIN IONS TITLE=CCMSLIB00013938026 PEPMASS=324.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metazachlor ESA_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(O)(=O)=O INCHI=InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIAUX=IPVCSECPEVHQOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938026 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938026 SCANS=4245 52.917301 5347.709961 52.9184 14308.150391 52.919701 6759.220215 69.044502 68236.203125 77.038399 8305.769531 79.054001 33534.351562 91.0541 2343.949951 95.048897 9513.360352 103.0541 21559.099609 105.069603 87385.703125 134.096298 33487.058594 154.663193 1442.670044 END IONS BEGIN IONS TITLE=CCMSLIB00013938027 PEPMASS=324.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metazachlor ESA_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(O)(=O)=O INCHI=InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) INCHIAUX=IPVCSECPEVHQOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938027 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938027 SCANS=4246 69.044502 76627.71875 77.0383 12557.219727 79.054001 15421.780273 95.048897 4623.180176 103.054001 7059.470215 105.069603 38490.96875 134.096207 110794.039062 147.670197 9377.919922 147.680695 2261.659912 147.693405 2769.98999 147.703003 8639.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013938028 PEPMASS=356.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beflubutamid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(OC1=CC(=C(F)C=C1)C(F)(F)F)C(=O)NCC1=CC=CC=C1 INCHI=InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24) INCHIAUX=FFQPZWRNXKPNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938028 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938028 SCANS=4247 52.917301 11817.230469 52.918201 9285.150391 52.918999 7573.129883 52.9198 12194.120117 65.0383 1972.97998 91.053802 3110144.25 91.063904 4905.819824 92.057098 8011.27002 98.0597 6391.459961 103.075104 8348.69043 104.078598 2557.76001 108.0802 5880.220215 119.085098 28120.509766 120.092903 1602.47998 148.111694 6617.299805 149.083099 28994.279297 154.663101 1872.930054 154.677399 2643.969971 162.090897 41234.789062 176.106598 87449.898438 177.114395 137616.0 221.058197 73372.070312 250.084793 23751.140625 251.067596 3670.939941 356.126801 432786.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013938029 PEPMASS=356.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beflubutamid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(OC1=CC(=C(F)C=C1)C(F)(F)F)C(=O)NCC1=CC=CC=C1 INCHI=InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24) INCHIAUX=FFQPZWRNXKPNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938029 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938029 SCANS=4248 51.022999 2402.23999 52.9174 4332.850098 52.919201 3333.310059 65.038498 17434.890625 69.033401 8848.080078 84.044296 7168.149902 89.038696 3084.27002 90.046501 3303.189941 90.840103 3851.409912 91.0541 4414229.5 91.269699 3328.669922 92.057404 15165.410156 98.059898 7583.200195 103.075203 4925.080078 104.078499 2222.320068 106.065002 12914.509766 107.0728 10897.320312 119.085503 24418.650391 120.093201 6822.120117 148.075607 10820.089844 148.112106 5903.580078 149.083496 91439.09375 154.663101 2842.25 162.0914 225043.109375 176.106995 23079.539062 177.114807 108922.546875 193.0271 9007.389648 221.058502 102604.148438 251.068695 3788.530029 END IONS BEGIN IONS TITLE=CCMSLIB00013938030 PEPMASS=356.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beflubutamid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(OC1=CC(=C(F)C=C1)C(F)(F)F)C(=O)NCC1=CC=CC=C1 INCHI=InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24) INCHIAUX=FFQPZWRNXKPNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938030 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938030 SCANS=4249 41.038502 4148.52002 51.0229 3793.830078 52.917198 5677.220215 52.918598 13691.089844 52.919601 6946.319824 55.017601 16288.379883 63.022701 2645.280029 65.0383 57172.960938 69.033203 6065.919922 84.044098 15886.150391 89.038498 4553.839844 90.046402 3231.649902 90.8396 5170.930176 91.053902 4663688.5 91.269302 4479.02002 92.057297 15320.969727 105.069702 2914.719971 106.064903 38136.96875 106.077698 2938.780029 107.072701 24990.550781 118.041496 3964.810059 119.085403 6239.160156 148.075607 16021.25 149.083405 52207.261719 152.062897 3398.76001 161.020706 2963.969971 162.091293 231873.984375 176.107193 3932.439941 177.114899 8923.219727 193.027206 43258.691406 221.058594 35827.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013938031 PEPMASS=356.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beflubutamid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(OC1=CC(=C(F)C=C1)C(F)(F)F)C(=O)NCC1=CC=CC=C1 INCHI=InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24) INCHIAUX=FFQPZWRNXKPNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938031 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938031 SCANS=4250 41.038502 5715.759766 51.022999 4602.700195 52.917099 4148.180176 52.918301 12655.19043 52.919201 8561.620117 52.919998 2131.070068 55.0177 21033.339844 63.0229 4142.879883 65.038399 145164.03125 69.033401 4408.890137 84.044296 9967.05957 89.038803 3988.030029 90.046402 3905.669922 90.839203 5384.470215 91.0541 4916720.0 91.269501 6075.490234 92.057404 17640.460938 105.069801 3281.719971 106.065102 63724.871094 107.049103 3704.209961 107.072899 17884.720703 118.041298 5337.259766 131.049301 6755.25 145.026199 7984.839844 148.075699 9840.959961 149.083801 10867.070312 151.0168 2511.0 152.063293 3782.01001 154.6763 2746.780029 161.020996 2691.030029 162.091507 75667.632812 163.016693 4150.109863 165.0327 3280.02002 179.011795 4857.819824 193.027405 45971.398438 221.058807 3172.060059 END IONS BEGIN IONS TITLE=CCMSLIB00013938032 PEPMASS=356.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beflubutamid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(OC1=CC(=C(F)C=C1)C(F)(F)F)C(=O)NCC1=CC=CC=C1 INCHI=InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24) INCHIAUX=FFQPZWRNXKPNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938032 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938032 SCANS=4251 41.038502 5275.330078 51.0229 4804.629883 52.917099 6621.799805 52.918201 8450.230469 52.9193 10023.969727 52.920101 3756.110107 55.017601 14005.490234 63.022701 9234.660156 65.0383 297695.09375 79.0541 3588.209961 89.038498 3950.090088 90.046204 4262.990234 90.839203 4193.640137 91.053902 4663869.0 91.268898 3248.649902 92.057297 16724.619141 103.053902 3431.659912 105.069801 2501.060059 106.064903 63936.941406 107.072701 5764.5 131.048996 6615.959961 145.025803 19856.419922 148.075195 4509.810059 151.016403 10788.179688 162.091095 8450.610352 163.016403 15062.070312 165.032196 4022.199951 179.011398 3133.040039 193.0271 18897.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013938033 PEPMASS=356.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Beflubutamid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(OC1=CC(=C(F)C=C1)C(F)(F)F)C(=O)NCC1=CC=CC=C1 INCHI=InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24) INCHIAUX=FFQPZWRNXKPNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938033 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938033 SCANS=4252 41.038399 7166.899902 50.014999 2362.47998 51.0229 7580.390137 52.917301 8390.820312 52.918499 12602.519531 52.919601 7279.120117 55.017601 8897.030273 63.022701 20282.769531 65.0383 566887.5625 79.0541 7356.160156 89.038696 3836.360107 90.046501 5030.629883 90.840401 2486.949951 91.054001 4198262.0 92.057297 14609.080078 101.019501 9182.44043 103.053902 6165.109863 106.064903 52682.960938 131.049301 4099.870117 145.025803 26088.220703 151.016495 12556.400391 163.016403 25202.980469 193.027405 4099.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013938034 PEPMASS=356.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Beflubutamid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(OC1=CC(=C(F)C=C1)C(F)(F)F)C(=O)NCC1=CC=CC=C1 INCHI=InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24) INCHIAUX=FFQPZWRNXKPNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938034 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938034 SCANS=4253 51.0228 9357.849609 55.017601 9670.589844 63.022701 21550.730469 65.0383 470680.0 79.0541 5376.27002 84.044098 4898.439941 89.038498 5306.600098 90.046402 4178.930176 91.053902 4173043.25 92.057297 15648.75 101.019501 7975.109863 106.064903 43280.699219 107.072701 11477.509766 145.025894 13849.379883 147.665207 9232.259766 147.672806 15787.69043 147.679993 11119.089844 147.695404 14327.299805 147.704102 19938.990234 147.712799 5081.319824 148.075607 8869.120117 149.083405 24942.630859 151.0168 5806.950195 162.091202 116520.6875 163.016495 14089.450195 177.114807 5048.52002 193.026993 42792.019531 221.058502 32749.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013938035 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diphenylamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H INCHIAUX=DMBHHRLKUKUOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938035 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938035 SCANS=4254 52.917198 2369.600098 52.918098 7865.790039 52.9189 4535.319824 52.919399 3392.689941 52.919998 1578.119995 92.049301 23180.429688 93.057404 15982.179688 169.087601 953.72998 170.079895 1882.439941 170.096405 1124283.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938036 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diphenylamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H INCHIAUX=DMBHHRLKUKUOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938036 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938036 SCANS=4255 52.917702 1630.619995 52.9189 2279.199951 65.038399 8327.80957 92.043503 1174.439941 92.049202 263567.5 93.051498 2022.25 93.057098 327685.0625 93.064003 974.52002 128.061996 2765.800049 143.085495 5708.47998 152.062103 2208.73999 153.069901 18473.359375 155.072998 4268.100098 169.087601 7064.459961 170.096405 509479.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013938037 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diphenylamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H INCHIAUX=DMBHHRLKUKUOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938037 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938037 SCANS=4256 50.014999 9423.259766 51.0228 28480.650391 54.033699 6279.589844 65.038399 86109.09375 66.046204 77351.046875 67.041603 2155.360107 77.038399 5660.890137 78.033798 3075.649902 92.049301 60380.46875 93.057198 357115.84375 95.049004 5823.970215 147.669006 7273.47998 147.679001 9219.0 147.697693 8677.200195 147.706299 9790.790039 152.062195 10945.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013938038 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diphenylamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H INCHIAUX=DMBHHRLKUKUOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938038 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938038 SCANS=4257 52.9179 8289.240234 52.919102 7921.069824 65.0383 50951.78125 66.046097 4297.529785 77.038399 3488.97998 92.049202 218651.6875 93.056999 726629.25 95.048897 5237.569824 128.061798 6870.660156 152.061905 19905.240234 153.069595 14071.669922 169.087097 10386.910156 170.096298 56976.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013938039 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diphenylamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H INCHIAUX=DMBHHRLKUKUOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938039 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938039 SCANS=4258 51.0229 2459.129883 52.9174 3072.550049 52.9189 12974.650391 52.919701 1701.089966 65.038498 98057.367188 66.046402 39404.261719 66.050003 1044.959961 77.038498 7184.109863 92.043404 1056.650024 92.0495 87640.796875 93.051498 993.549988 93.057297 773599.0 93.063698 1442.660034 95.049202 8212.230469 128.062302 6292.810059 152.062393 27010.400391 153.070099 2758.919922 168.080307 5339.0 169.087997 3819.810059 END IONS BEGIN IONS TITLE=CCMSLIB00013938040 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diphenylamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H INCHIAUX=DMBHHRLKUKUOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938040 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938040 SCANS=4259 51.022701 8592.820312 52.9179 9395.330078 52.919102 6882.790039 54.033798 1319.449951 65.038399 107418.25 66.046204 122147.90625 67.041496 2097.389893 77.038399 10262.290039 78.033699 1351.390015 92.049301 56736.109375 93.0513 2415.929932 93.057098 597110.625 95.048897 8501.370117 128.061905 4266.72998 152.061905 20933.140625 167.073105 1853.540039 168.079407 4091.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013938041 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diphenylamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H INCHIAUX=DMBHHRLKUKUOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938041 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938041 SCANS=4260 51.0228 20837.769531 52.917198 2134.830078 52.918098 7217.140137 52.9193 8201.839844 54.033699 6382.720215 65.038399 102007.96875 66.046204 178735.0 67.041496 4835.459961 77.038399 9441.740234 78.0336 7032.779785 92.043602 2927.48999 92.049301 71940.890625 93.0513 2759.350098 93.057098 354424.78125 95.049004 7344.339844 128.061798 2181.449951 152.061996 10479.110352 END IONS BEGIN IONS TITLE=CCMSLIB00013938042 PEPMASS=527.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethrin_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C=C(Cl)C2=CC=C(Cl)C=C2)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=C(F)C=C1 INCHI=InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 INCHIAUX=YXWCBRDRVXHABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938042 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938042 SCANS=4261 52.9179 28350.730469 89.059502 18678.279297 133.086304 18240.619141 267.033691 7995.410156 327.202087 20481.130859 420.038513 3697.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013938043 PEPMASS=527.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethrin_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C=C(Cl)C2=CC=C(Cl)C=C2)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=C(F)C=C1 INCHI=InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 INCHIAUX=YXWCBRDRVXHABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938043 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938043 SCANS=4262 45.033298 34380.660156 52.9175 7227.910156 52.9202 5768.799805 89.059402 89358.09375 133.085907 56269.890625 154.662003 5749.680176 END IONS BEGIN IONS TITLE=CCMSLIB00013938044 PEPMASS=527.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethrin_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C=C(Cl)C2=CC=C(Cl)C=C2)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=C(F)C=C1 INCHI=InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 INCHIAUX=YXWCBRDRVXHABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938044 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938044 SCANS=4263 45.033298 74645.1875 52.9179 26341.830078 52.9202 4100.47998 89.059402 61247.589844 133.0858 14087.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013938045 PEPMASS=527.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethrin_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C=C(Cl)C2=CC=C(Cl)C=C2)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=C(F)C=C1 INCHI=InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 INCHIAUX=YXWCBRDRVXHABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938045 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938045 SCANS=4264 45.033298 68365.789062 52.916901 14708.349609 52.919601 23198.429688 89.059502 29127.259766 154.662292 6360.069824 235.901901 4479.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013938046 PEPMASS=527.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethrin_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C=C(Cl)C2=CC=C(Cl)C=C2)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=C(F)C=C1 INCHI=InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 INCHIAUX=YXWCBRDRVXHABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938046 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938046 SCANS=4265 45.033401 62827.820312 52.918701 27964.580078 89.0597 8257.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013938047 PEPMASS=527.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flumethrin_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C=C(Cl)C2=CC=C(Cl)C=C2)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=C(F)C=C1 INCHI=InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 INCHIAUX=YXWCBRDRVXHABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938047 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938047 SCANS=4266 45.033298 53643.539062 52.918201 27299.179688 52.9203 7597.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938048 PEPMASS=527.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flumethrin_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C=C(Cl)C2=CC=C(Cl)C=C2)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=C(F)C=C1 INCHI=InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 INCHIAUX=YXWCBRDRVXHABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938048 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938048 SCANS=4267 89.059402 41151.230469 133.0858 16481.970703 147.664505 14956.839844 147.674103 19911.230469 147.682297 12715.05957 147.695801 11951.139648 147.704803 23921.050781 147.7146 8803.349609 147.758301 3949.919922 175.301895 4635.410156 279.088715 4364.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013938049 PEPMASS=190.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram benzamide; 2-Trifluoromethyl-benzamide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=CC=CC=C1C(F)(F)F INCHI=InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13) INCHIAUX=QBAYIBZITZBSFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938049 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938049 SCANS=4268 52.917198 1601.040039 52.917999 3716.580078 52.918701 8473.419922 52.919201 2853.879883 52.919899 1810.619995 102.034302 8575.660156 120.044502 1011.289978 130.017593 1120.329956 130.028595 1130499.5 148.039795 1760.349976 150.034897 1758852.5 151.038193 3139.01001 162.055206 7154.740234 168.0457 6835.540039 169.495407 1730.119995 170.041107 4067155.75 170.589798 2102.280029 171.044403 13404.490234 190.047394 261461.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938050 PEPMASS=190.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram benzamide; 2-Trifluoromethyl-benzamide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=CC=CC=C1C(F)(F)F INCHI=InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13) INCHIAUX=QBAYIBZITZBSFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938050 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938050 SCANS=4269 92.0494 13717.620117 102.033897 49648.5 120.044296 52654.03125 130.028702 5639333.5 130.037994 102768.507812 131.032104 16931.320312 150.034897 1191740.875 170.041199 532619.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938051 PEPMASS=190.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluopyram benzamide; 2-Trifluoromethyl-benzamide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=CC=CC=C1C(F)(F)F INCHI=InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13) INCHIAUX=QBAYIBZITZBSFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938051 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938051 SCANS=4270 44.013 4510.450195 49.007198 5259.310059 50.014999 115492.953125 51.0228 428328.84375 51.0256 5823.290039 52.018002 54375.328125 53.002102 9562.740234 65.038399 8226.230469 66.010002 4659.180176 74.0149 459466.90625 75.010201 82955.820312 75.022797 851155.8125 76.017998 401236.5 77.038498 7548.680176 92.0494 95812.453125 99.010399 5891.529785 100.018204 4508.950195 102.033699 942093.125 120.044403 515419.65625 130.017502 5683.25 130.028793 847368.8125 130.039993 952370.75 147.669205 6950.640137 147.677307 7979.5 147.696198 6353.529785 147.703506 7485.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013938052 PEPMASS=190.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram benzamide; 2-Trifluoromethyl-benzamide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=CC=CC=C1C(F)(F)F INCHI=InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13) INCHIAUX=QBAYIBZITZBSFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938052 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938052 SCANS=4271 92.049301 136269.703125 102.033699 570853.5 120.044296 606588.125 130.028793 5048553.0 130.039505 1207628.5 150.035004 119079.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013938053 PEPMASS=190.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram benzamide; 2-Trifluoromethyl-benzamide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=CC=CC=C1C(F)(F)F INCHI=InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13) INCHIAUX=QBAYIBZITZBSFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938053 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938053 SCANS=4272 50.015099 6403.890137 51.022701 77561.398438 52.018002 9992.849609 52.917198 3115.070068 52.917999 3354.870117 52.918598 7200.939941 52.919498 5367.589844 53.002102 2545.76001 65.038498 5345.399902 74.0149 4027.830078 75.022697 252364.8125 76.017998 37403.199219 77.038399 14610.469727 78.0336 2387.51001 92.049301 238594.21875 95.049004 4189.22998 102.0336 1713667.625 103.036797 2834.899902 120.044197 1231416.625 130.028793 1664584.0 130.039795 2270605.5 131.036407 12515.360352 145.026199 3074.399902 150.034805 6962.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013938054 PEPMASS=190.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram benzamide; 2-Trifluoromethyl-benzamide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=CC=CC=C1C(F)(F)F INCHI=InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13) INCHIAUX=QBAYIBZITZBSFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938054 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938054 SCANS=4273 50.014999 19807.380859 51.022701 352537.375 52.018002 39760.011719 52.918701 11788.980469 53.001999 16125.879883 65.038399 10990.730469 74.0149 28098.699219 75.022697 915308.9375 76.017899 212714.59375 77.038399 13664.870117 92.049301 162994.640625 102.0336 2169055.5 103.036797 5088.959961 120.044197 935834.5 130.0289 298690.75 130.039902 1586882.625 131.036499 8354.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013938055 PEPMASS=190.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram benzamide; 2-Trifluoromethyl-benzamide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=CC=CC=C1C(F)(F)F INCHI=InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13) INCHIAUX=QBAYIBZITZBSFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938055 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938055 SCANS=4274 50.0149 56415.011719 51.022701 702662.25 51.0256 12238.700195 51.026901 12932.320312 52.017899 75674.601562 52.918598 9231.450195 53.0019 25508.109375 65.0383 14947.240234 74.014801 107206.21875 75.022598 1591484.875 76.017899 543657.1875 76.025597 12156.330078 92.049202 66856.320312 102.033501 1459787.625 120.044098 402496.5 130.029495 38720.738281 130.039703 640520.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013938056 PEPMASS=404.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluthiacet-methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CSC1=C(Cl)C=C(F)C(=C1)N=C1SC(=O)N2CCCCN12 INCHI=InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3 INCHIAUX=ZCNQYNHDVRPZIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938056 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938056 SCANS=4275 52.917301 13906.589844 52.918499 9528.089844 52.919701 17430.550781 85.0756 29908.550781 154.677002 4004.169922 344.008392 7375.220215 404.029907 387954.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938057 PEPMASS=404.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluthiacet-methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CSC1=C(Cl)C=C(F)C(=C1)N=C1SC(=O)N2CCCCN12 INCHI=InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3 INCHIAUX=ZCNQYNHDVRPZIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938057 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938057 SCANS=4276 56.049301 48472.339844 70.064903 19715.640625 85.075798 377282.125 97.075798 15961.540039 129.065704 19545.050781 214.9841 34143.890625 241.995102 14138.269531 272.989807 48014.851562 273.997589 79124.101562 289.9617 10209.450195 302.016388 27607.410156 309.040314 14141.610352 331.001312 13590.740234 344.009308 50195.710938 404.030701 92876.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013938058 PEPMASS=404.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluthiacet-methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CSC1=C(Cl)C=C(F)C(=C1)N=C1SC(=O)N2CCCCN12 INCHI=InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3 INCHIAUX=ZCNQYNHDVRPZIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938058 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938058 SCANS=4277 52.917301 14354.299805 52.919399 18431.619141 55.054001 22614.25 56.049301 146081.546875 68.049301 31372.830078 70.064903 47101.109375 85.075798 372547.0 97.075798 14752.709961 129.065796 13928.44043 171.011993 14910.200195 187.973099 34289.839844 200.968094 18360.380859 201.975998 14785.94043 205.983597 24437.339844 212.017502 20438.919922 213.976105 16498.509766 214.983994 116559.90625 228.987198 11675.639648 229.994904 22788.810547 230.979004 15709.540039 231.945206 27005.039062 237.012802 21096.589844 239.028397 78617.039062 241.994995 19335.490234 244.994507 21070.300781 272.989685 42477.328125 273.997498 147358.71875 289.962097 16512.740234 309.039612 13687.200195 331.001312 26367.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013938059 PEPMASS=404.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluthiacet-methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CSC1=C(Cl)C=C(F)C(=C1)N=C1SC(=O)N2CCCCN12 INCHI=InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3 INCHIAUX=ZCNQYNHDVRPZIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938059 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938059 SCANS=4278 44.979301 23704.519531 52.918201 19591.179688 55.0541 27451.480469 56.049301 155983.609375 68.049301 34070.121094 70.065002 35339.820312 85.075897 188650.03125 170.005905 20593.859375 171.012207 50501.699219 187.973206 127679.8125 193.023102 14184.400391 200.968399 88177.34375 201.976196 42748.921875 212.968506 15964.660156 213.976395 36977.949219 214.9841 265948.0625 228.987701 15831.549805 229.994995 16131.75 230.978897 13284.669922 231.945404 28571.140625 239.028595 111434.453125 273.997711 36498.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938060 PEPMASS=404.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluthiacet-methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CSC1=C(Cl)C=C(F)C(=C1)N=C1SC(=O)N2CCCCN12 INCHI=InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3 INCHIAUX=ZCNQYNHDVRPZIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938060 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938060 SCANS=4279 41.038502 11672.900391 44.979198 62514.910156 52.917801 13371.089844 52.9193 14766.30957 55.0541 22530.859375 56.049301 121664.0625 68.049301 29328.460938 70.065002 20759.460938 85.075798 81860.3125 139.996399 14364.25 144.001099 13651.730469 147.954407 20120.320312 153.004196 13301.969727 154.011993 14432.209961 156.001007 13287.620117 156.996201 14723.660156 160.962204 18652.449219 165.999298 11299.389648 167.007294 15271.679688 167.966797 22484.109375 170.005295 18770.880859 171.011993 89522.546875 179.007401 30659.300781 180.015305 14043.990234 186.965302 24762.730469 187.973206 238317.59375 195.002197 11588.269531 195.972702 17164.640625 196.009903 11291.700195 200.968399 114377.851562 201.976105 37440.980469 212.968506 14027.839844 213.976303 19632.689453 214.9841 176416.265625 239.028503 35309.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013938061 PEPMASS=404.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluthiacet-methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CSC1=C(Cl)C=C(F)C(=C1)N=C1SC(=O)N2CCCCN12 INCHI=InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3 INCHIAUX=ZCNQYNHDVRPZIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938061 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938061 SCANS=4280 41.038399 10353.480469 44.979198 99989.703125 52.917702 16225.69043 52.919601 14525.230469 55.054001 16232.650391 56.049301 85477.453125 68.049301 22084.880859 70.064903 13839.69043 85.075798 30072.400391 108.0242 17658.419922 112.985397 14965.040039 115.001099 9711.049805 116.989998 10366.459961 123.994797 9826.469727 125.993202 12348.160156 132.997894 46405.808594 136.042999 17609.580078 139.996307 28264.289062 142.993607 10270.669922 144.001099 34486.71875 147.9543 25327.839844 151.996201 11317.570312 153.004196 36521.089844 154.011993 14551.120117 156.001099 9527.870117 156.996201 37489.28125 159.954407 31863.349609 160.962097 24088.419922 164.991501 15651.5 165.999496 37921.75 167.007202 24894.589844 167.966904 62253.839844 170.005096 18297.970703 171.011993 72954.648438 172.962006 9690.540039 173.957199 9813.580078 179.007507 34215.050781 180.015198 19431.279297 180.961899 17042.679688 186.965302 26756.109375 187.973099 207528.59375 195.972702 35523.628906 196.009796 17301.240234 200.968399 55041.628906 201.975998 17681.660156 212.968704 10398.870117 214.9841 49011.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013938062 PEPMASS=404.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluthiacet-methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CSC1=C(Cl)C=C(F)C(=C1)N=C1SC(=O)N2CCCCN12 INCHI=InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3 INCHIAUX=ZCNQYNHDVRPZIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938062 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938062 SCANS=4281 56.049301 78244.46875 68.049301 22142.169922 70.064903 23510.679688 85.075798 168944.015625 132.998001 52915.671875 144.001007 23349.269531 147.675705 20432.419922 153.004105 26462.689453 156.996399 24460.380859 159.9543 27727.630859 165.999405 28985.119141 167.966797 43708.308594 171.011993 50747.488281 179.007401 26434.810547 186.965302 23167.160156 187.973099 181276.203125 195.972397 24708.779297 200.968307 91805.679688 201.976105 37372.441406 212.968307 21310.0 213.976303 34223.371094 214.983994 273857.5 229.994904 26164.140625 231.945099 38875.910156 237.013107 22561.140625 239.028503 127235.53125 241.994797 24191.810547 244.994507 21987.169922 272.989685 78595.023438 273.997498 241165.1875 289.962006 35213.589844 309.040192 36825.28125 331.001312 84889.117188 344.009094 61764.421875 404.029785 66927.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938063 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazamate; Aphistar_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)C(C)(C)C INCHI=InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 INCHIAUX=NKNFWVNSBIXGLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938063 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938063 SCANS=4282 52.9174 10510.919922 52.9184 12561.540039 52.919701 13138.700195 56.013 3221.449951 72.044296 3893255.75 134.080704 2202.919922 158.074707 10173.469727 170.074905 40471.980469 188.085007 10219.019531 198.069702 1284600.375 198.105103 38281.429688 199.072098 2265.060059 226.100998 915395.9375 258.127502 45066.429688 315.148895 761914.6875 316.151215 5203.069824 END IONS BEGIN IONS TITLE=CCMSLIB00013938064 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazamate; Aphistar_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)C(C)(C)C INCHI=InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 INCHIAUX=NKNFWVNSBIXGLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938064 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938064 SCANS=4283 42.033798 5780.379883 44.0494 10220.549805 52.916801 2870.419922 52.918301 7314.029785 52.9193 4942.759766 56.013 14387.339844 71.893204 4792.470215 72.044197 5506755.5 72.195602 4529.379883 73.0476 7884.689941 158.074799 11580.839844 170.074799 166464.203125 184.090607 25291.410156 188.085495 8724.620117 198.069901 206772.15625 198.106003 35847.019531 212.085602 20747.900391 226.101303 17064.080078 230.096298 13900.269531 258.127686 24065.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013938065 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazamate; Aphistar_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)C(C)(C)C INCHI=InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 INCHIAUX=NKNFWVNSBIXGLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938065 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938065 SCANS=4284 42.033699 10147.839844 44.049301 19544.339844 52.9174 10493.480469 52.9188 9988.929688 52.919701 6181.790039 56.012901 29668.070312 58.9949 6297.759766 71.893501 5262.620117 72.044098 5406924.5 72.195297 4355.200195 73.047501 9237.629883 111.091599 5161.22998 158.074493 6657.759766 170.0746 152931.203125 171.082199 4995.930176 184.090195 83204.382812 188.085098 5119.180176 198.069595 10721.0 198.106094 9285.719727 212.085297 19231.330078 230.095901 10735.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013938066 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazamate; Aphistar_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)C(C)(C)C INCHI=InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 INCHIAUX=NKNFWVNSBIXGLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938066 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938066 SCANS=4285 42.033699 17097.640625 44.049301 36634.058594 44.979198 3926.0 52.9175 12132.620117 52.918999 9661.509766 52.919998 6739.919922 56.012901 49244.738281 57.069698 6692.779785 58.994801 7366.399902 69.044403 3569.179932 70.065201 1122.0 71.892799 5831.720215 72.040199 750.590027 72.044098 5037728.0 72.048897 570.119995 72.196198 6555.359863 73.047501 7367.279785 84.080498 4012.23999 94.065002 1936.189941 101.016899 3187.97998 111.091499 11935.379883 112.099602 630.22998 114.011703 1896.27002 126.036697 753.070007 128.027496 5745.990234 129.0354 1166.849976 142.043594 864.450012 154.663895 902.599976 154.678101 1155.800049 156.059006 3704.52002 169.066803 4881.680176 170.0746 61472.839844 171.082397 8895.549805 184.090302 67112.523438 198.105896 652.299988 212.085007 3726.090088 230.095093 744.900024 306.106995 524.340027 END IONS BEGIN IONS TITLE=CCMSLIB00013938067 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazamate; Aphistar_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)C(C)(C)C INCHI=InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 INCHIAUX=NKNFWVNSBIXGLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938067 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938067 SCANS=4286 42.0336 27018.789062 44.049301 55531.390625 44.979099 5700.540039 52.917599 9215.259766 52.9188 13409.410156 52.9198 3247.429932 56.012901 82896.09375 57.069698 12262.620117 57.9869 1985.77002 58.994701 5703.450195 69.044502 6663.359863 71.893997 3510.22998 72.044098 4326082.0 72.195396 3930.360107 73.047401 6153.910156 74.005798 2091.189941 84.080498 4361.029785 101.016701 2254.429932 111.091499 6907.609863 114.011703 2798.110107 128.027496 8334.799805 129.035599 1995.939941 154.043198 2767.719971 156.058807 9362.790039 169.066498 6906.209961 170.074402 15266.80957 171.082306 4366.279785 184.090195 21334.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013938068 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazamate; Aphistar_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)C(C)(C)C INCHI=InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 INCHIAUX=NKNFWVNSBIXGLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938068 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938068 SCANS=4287 42.033699 38839.398438 43.041599 2977.909912 44.0494 73172.726562 44.979301 6114.839844 52.917198 5492.319824 52.918301 11565.509766 52.919399 8759.589844 56.013 136584.359375 57.069801 13173.5 57.987099 3192.949951 58.9949 4731.490234 59.9902 2230.689941 69.044701 5792.740234 70.0401 1395.75 71.894203 3181.709961 72.044296 3447038.25 72.051102 6091.160156 72.195297 3451.26001 73.0476 4581.629883 74.005898 2624.610107 84.055702 1987.280029 84.080399 1977.579956 111.091499 1689.77002 128.027802 6075.399902 154.043503 5573.620117 156.059296 8271.330078 168.059296 2577.800049 169.0672 2708.830078 170.074707 1726.619995 184.090698 2654.679932 END IONS BEGIN IONS TITLE=CCMSLIB00013938069 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triazamate; Aphistar_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CSC1=NC(=NN1C(=O)N(C)C)C(C)(C)C INCHI=InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 INCHIAUX=NKNFWVNSBIXGLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938069 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938069 SCANS=4288 56.012901 87722.789062 57.069698 5371.22998 58.9949 4662.759766 69.044502 2423.689941 71.893799 2303.459961 72.044098 3706912.5 72.195 2733.459961 73.047501 5871.27002 111.091499 5111.939941 128.027603 4057.189941 147.665298 7704.430176 147.672195 18632.199219 147.679993 13419.030273 147.697693 19431.089844 147.705399 14978.040039 147.712494 5806.509766 154.043503 2166.060059 156.059006 4696.450195 158.074799 2755.159912 169.066895 2791.469971 170.074493 73227.453125 171.082199 3795.98999 184.090195 54477.691406 188.085205 5453.540039 198.069901 4882.029785 198.106003 3395.370117 212.085297 11495.030273 230.095795 6230.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013938070 PEPMASS=304.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenchlorphos-oxon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C8H8Cl3O4P/c1-13-16(12,14-2)15-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 INCHIAUX=XWMMHXRGYYPFAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938070 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938070 SCANS=4289 52.9179 20476.169922 52.919701 9134.19043 112.999298 2757.669922 127.015099 256354.375 290.913086 7131.430176 304.929901 915606.625 END IONS BEGIN IONS TITLE=CCMSLIB00013938071 PEPMASS=304.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenchlorphos-oxon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C8H8Cl3O4P/c1-13-16(12,14-2)15-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 INCHIAUX=XWMMHXRGYYPFAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938071 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938071 SCANS=4290 52.918098 5337.120117 78.994003 44060.320312 96.960098 33047.289062 109.004601 70775.367188 112.999496 60869.859375 127.015198 2128250.25 129.019608 3491.939941 174.970901 21471.039062 175.978699 13765.530273 188.986603 4159.799805 190.965897 6109.47998 192.936996 21144.449219 194.916306 9447.919922 195.924301 10894.129883 208.932297 3594.02002 210.947906 15272.839844 237.934799 3518.919922 240.921906 8938.820312 253.929703 9769.349609 254.9375 11430.830078 257.88031 29635.150391 272.903595 28508.0 290.914398 38702.128906 304.930115 211331.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013938072 PEPMASS=304.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenchlorphos-oxon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C8H8Cl3O4P/c1-13-16(12,14-2)15-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 INCHIAUX=XWMMHXRGYYPFAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938072 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938072 SCANS=4291 46.967999 25707.849609 52.917999 8573.429688 52.919601 7424.830078 78.994202 222088.125 96.960403 208921.296875 97.004799 17792.380859 109.004898 73167.6875 112.999802 105661.179688 127.015503 2097202.25 130.966003 6032.899902 132.960602 14801.969727 146.976303 5790.660156 156.9608 13927.179688 157.968506 7562.459961 166.921906 31249.009766 174.971497 27311.460938 175.979202 31477.210938 176.950607 8368.280273 190.966293 9054.370117 192.937698 25001.660156 194.916901 42252.851562 195.924698 41579.691406 206.928299 10321.639648 208.932404 7160.140137 237.935394 8618.910156 240.922302 22142.560547 253.930206 13584.669922 254.938095 24945.119141 257.88089 91860.1875 272.904388 14706.120117 290.915314 7844.600098 304.930389 8624.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013938073 PEPMASS=304.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenchlorphos-oxon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C8H8Cl3O4P/c1-13-16(12,14-2)15-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 INCHIAUX=XWMMHXRGYYPFAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938073 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938073 SCANS=4292 46.967999 75888.992188 52.917801 9189.219727 52.919102 15259.469727 78.994102 359250.6875 96.960297 247712.546875 97.0047 28188.189453 107.976097 9470.110352 109.004799 39775.0 112.999702 94392.273438 122.999496 17492.740234 127.015404 1103052.625 130.965897 10868.780273 132.960602 38968.871094 141.010193 15382.80957 142.944901 39664.671875 147.947693 30082.320312 148.955399 10713.740234 156.960602 21575.650391 157.968506 12603.120117 166.921707 121867.523438 174.971298 11797.580078 175.979095 22140.449219 176.950607 14881.629883 178.921799 9126.780273 192.937393 10858.769531 194.916702 25491.439453 195.9245 67882.039062 206.927994 12804.429688 223.919296 8729.219727 239.914398 15400.419922 254.938095 14197.55957 257.880615 75395.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013938074 PEPMASS=304.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenchlorphos-oxon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C8H8Cl3O4P/c1-13-16(12,14-2)15-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 INCHIAUX=XWMMHXRGYYPFAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938074 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938074 SCANS=4293 46.967899 109357.5 52.9193 17626.119141 78.994102 285707.1875 96.960297 158067.671875 96.983704 27015.669922 97.0047 23187.080078 106.944702 15684.450195 107.975899 62124.738281 109.0047 14224.120117 112.978798 24466.949219 112.999603 66021.242188 119.952698 55027.628906 122.999496 35442.730469 127.015297 434689.71875 132.960495 55518.140625 141.010101 28630.699219 142.944901 82560.429688 147.947693 78084.960938 148.955399 20530.970703 156.960602 19148.519531 166.921707 182880.25 176.9505 22212.560547 195.9245 64501.75 239.914505 20551.140625 257.880493 27025.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013938075 PEPMASS=304.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenchlorphos-oxon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C8H8Cl3O4P/c1-13-16(12,14-2)15-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 INCHIAUX=XWMMHXRGYYPFAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938075 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938075 SCANS=4294 46.967899 117869.203125 48.983501 13969.429688 52.917702 13281.730469 52.919399 13516.490234 72.983704 12786.070312 78.994003 169909.359375 82.944702 44013.171875 84.983704 12533.240234 96.960197 76491.492188 96.983704 101083.320312 97.004601 14905.099609 98.999298 10682.179688 106.944702 51836.789062 107.975899 176973.875 108.983704 21541.580078 112.978699 69671.390625 112.999603 40217.078125 114.994301 12561.169922 119.952599 111886.867188 122.999397 47633.878906 127.015297 137298.375 131.952698 17036.820312 132.960495 58269.46875 141.010101 24826.949219 142.944901 81488.429688 147.947601 58419.96875 148.955399 29421.990234 166.921707 154517.125 176.950302 19141.710938 195.9245 30848.019531 239.914307 14830.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013938076 PEPMASS=304.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenchlorphos-oxon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(Cl)=C(Cl)C=C1Cl INCHI=InChI=1S/C8H8Cl3O4P/c1-13-16(12,14-2)15-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 INCHIAUX=XWMMHXRGYYPFAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938076 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938076 SCANS=4295 72.983902 13857.450195 78.994301 183801.875 82.944901 44442.878906 84.983902 20763.810547 96.960403 127698.40625 96.983902 99821.351562 97.004799 14286.94043 106.945 41655.300781 107.976097 145656.015625 108.984001 20697.820312 112.978897 35811.050781 112.999802 62114.0 119.952797 44808.929688 122.999603 23169.990234 127.015503 847227.1875 132.960693 39012.191406 142.945099 42217.929688 147.671997 19168.699219 147.695099 18888.080078 147.703903 21130.890625 147.9478 37510.699219 148.955597 19919.289062 156.960693 16303.910156 166.921799 121048.210938 174.971298 14609.660156 175.979095 17881.849609 176.950394 17159.460938 192.937393 13438.169922 194.916702 28852.089844 195.924606 64755.359375 239.9142 24576.900391 240.922104 19901.980469 253.930206 14331.099609 254.937805 25420.849609 257.880493 117280.898438 272.903595 13298.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013938077 PEPMASS=330.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperalin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCCCN1CCCOC(=O)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3 INCHIAUX=BZGLBXYQOMFXAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938077 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938077 SCANS=4296 42.425999 712.73999 42.6703 578.440002 43.585098 691.47998 45.260899 981.799988 46.594299 605.390015 48.990002 564.179993 50.524101 690.330017 51.814999 560.23999 52.0784 730.869995 52.9175 11331.980469 52.919102 25062.599609 56.5233 613.659973 57.091499 668.669983 57.490101 533.940002 61.592899 664.73999 61.8162 924.530029 64.442902 471.309998 65.252296 865.219971 71.497902 529.320007 72.347702 879.669983 73.437202 738.960022 74.120796 527.719971 75.822197 748.51001 79.178101 615.0 79.184303 682.859985 81.735397 743.809998 99.848396 794.960022 112.111702 13280.950195 116.808403 544.940002 127.4077 734.320007 131.3022 536.200012 133.689606 821.630005 138.1465 529.02002 140.143005 63508.390625 148.485001 709.880005 152.407104 568.150024 154.662704 1446.339966 154.676697 1853.829956 156.362595 735.570007 164.168106 553.73999 168.347198 866.080017 172.955994 10510.290039 184.027603 486.660004 184.0867 859.380005 188.645004 596.98999 220.318802 495.380005 230.997299 67808.960938 232.565399 958.76001 236.128494 728.059998 323.117615 462.890015 324.703888 914.559998 330.102112 1542252.875 331.105713 9698.889648 END IONS BEGIN IONS TITLE=CCMSLIB00013938078 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperalin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCCCN1CCCOC(=O)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3 INCHIAUX=BZGLBXYQOMFXAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938078 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938078 SCANS=4297 41.0387 1172.829956 44.0494 4257.75 52.916599 1493.640015 52.918098 5046.049805 52.919102 3812.340088 52.920502 1336.199951 55.054199 4832.410156 58.065102 536.73999 70.065002 5750.759766 72.080597 2616.800049 83.085403 1021.419983 84.080704 1617.530029 98.096298 40699.191406 100.1119 1344.27002 112.112 485116.0 138.127304 706.340027 140.143295 932715.4375 141.146606 3175.02002 144.961502 1508.329956 154.663803 550.619995 156.138702 2107.23999 172.955505 346226.0625 230.997406 688297.75 232.000793 1835.170044 330.102112 421069.5625 330.149109 835.609985 331.106689 1842.469971 END IONS BEGIN IONS TITLE=CCMSLIB00013938079 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperalin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCCCN1CCCOC(=O)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3 INCHIAUX=BZGLBXYQOMFXAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938079 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938079 SCANS=4298 41.038601 7780.72998 42.033798 5734.009766 44.0494 42765.351562 52.917099 4804.75 52.917999 7827.890137 52.919201 12539.120117 52.919998 1559.540039 55.0541 45513.679688 56.0494 3454.310059 58.065102 9600.370117 69.069901 2027.98999 70.065002 39468.769531 72.080704 10633.509766 81.069801 4444.759766 83.085403 14006.25 84.080704 28437.509766 98.096298 205002.125 100.112099 2583.540039 108.984802 1199.349976 112.112 1170326.75 113.115402 3858.899902 138.127808 1672.430054 140.143402 688949.4375 141.147003 2002.849976 144.961304 4715.810059 154.676804 1440.47998 156.138306 5059.709961 172.955597 1758981.75 173.959 4982.680176 230.997498 414269.09375 232.001007 1072.530029 330.102112 21760.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013938080 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperalin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCCCN1CCCOC(=O)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3 INCHIAUX=BZGLBXYQOMFXAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938080 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938080 SCANS=4299 41.0383 13649.330078 42.0336 16317.320312 44.049198 94297.726562 52.917099 3710.439941 52.917702 7230.560059 52.918598 5522.720215 52.919498 10035.860352 52.920101 494.720001 53.0383 2296.73999 55.053902 118920.460938 55.057098 1454.079956 56.049198 12861.110352 58.0648 14330.259766 67.053902 723.380005 69.069504 8936.469727 70.064796 62606.03125 72.080399 8623.110352 81.069504 11370.230469 83.085197 20702.279297 84.080399 72882.273438 95.085403 2603.370117 98.0961 234438.84375 100.111702 1486.140015 108.9842 2445.699951 112.111702 817443.875 113.115097 1621.380005 126.994301 9549.419922 128.002106 7733.899902 138.128204 731.450012 140.131699 736.659973 140.143097 163734.0625 144.960495 33604.929688 146.976501 915.349976 154.663406 933.340027 154.677307 1221.969971 156.138306 570.75 162.970901 24370.460938 172.394699 604.849976 172.955307 2163168.75 173.5177 1564.52002 173.958893 6596.680176 230.972702 824.190002 230.997498 42623.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013938081 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperalin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCCCN1CCCOC(=O)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3 INCHIAUX=BZGLBXYQOMFXAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938081 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938081 SCANS=4300 41.038399 16300.490234 42.0336 24425.140625 43.0541 1659.689941 44.049301 117719.53125 44.0513 1910.420044 52.917599 11555.790039 52.919201 15185.009766 53.038399 4166.830078 55.054001 169993.09375 55.056999 1446.640015 56.049301 18945.990234 58.064899 12650.120117 67.054001 1783.670044 68.0494 1871.099976 69.069603 9763.980469 70.064903 58206.570312 72.080597 2771.939941 79.0541 2567.189941 81.069603 13169.650391 83.085297 17478.789062 84.080498 90536.492188 86.962997 8233.230469 95.085602 1229.060059 98.0961 152860.390625 98.999496 4151.359863 108.983803 29115.630859 110.999298 1175.459961 112.111801 368622.65625 126.994301 43940.828125 128.002106 41265.921875 139.005798 1202.040039 140.143204 29054.349609 144.960495 142662.109375 145.004898 3523.73999 146.976196 1269.119995 154.676895 1446.810059 155.000504 2438.620117 162.970993 117566.039062 172.955307 1417036.375 172.968506 38909.691406 172.990402 2000.839966 173.9599 5212.52002 230.997894 1046.900024 END IONS BEGIN IONS TITLE=CCMSLIB00013938082 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperalin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCCCN1CCCOC(=O)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3 INCHIAUX=BZGLBXYQOMFXAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938082 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938082 SCANS=4301 41.038399 19298.929688 42.0336 30035.919922 44.049301 106724.0625 52.9179 16614.919922 55.054001 167923.34375 56.049198 21357.130859 70.064903 45437.511719 84.080498 86658.609375 86.962898 64099.050781 98.096199 76613.976562 108.983803 197592.4375 112.1119 128220.109375 126.9944 80922.203125 128.002197 76767.609375 144.960602 277903.875 162.971207 196259.09375 172.954697 464249.65625 172.966995 676619.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938083 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Piperalin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CCCCN1CCCOC(=O)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3 INCHIAUX=BZGLBXYQOMFXAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938083 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938083 SCANS=4302 53.038399 3672.870117 55.053902 85281.671875 56.049198 11724.44043 58.064899 7337.009766 69.069702 4436.160156 70.064796 36040.160156 72.080498 3887.699951 74.014801 63671.320312 75.022903 4704.939941 81.069603 6358.709961 83.085197 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INCHI=InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) INCHIAUX=BYYMILHAKOURNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938084 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938084 SCANS=4303 53.0383 78453.273438 58.0648 54574.449219 68.049202 43237.671875 69.033096 44159.199219 84.080399 1128013.125 110.0597 81904.453125 185.047394 54970.53125 222.055603 28897.380859 237.078995 2558634.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938085 PEPMASS=237.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buturon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) INCHIAUX=BYYMILHAKOURNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938085 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938085 SCANS=4304 42.033699 87310.101562 44.0494 62932.828125 53.038399 211862.703125 55.0541 28696.699219 56.049301 29204.960938 58.028599 20815.25 58.064999 108373.0 68.049301 79388.289062 69.033302 71644.898438 70.065002 9537.620117 82.065002 16066.799805 84.080597 1067457.75 93.057198 19372.769531 110.059898 32869.378906 118.065002 18692.089844 126.010399 204978.359375 127.018204 15047.030273 128.026093 157073.984375 130.065002 26944.300781 140.026093 8419.730469 144.080704 29485.570312 145.088501 20775.099609 152.026199 11833.049805 152.997604 14710.44043 154.005295 55328.328125 159.091705 41043.269531 167.037003 104201.9375 178.041794 16249.889648 185.047607 39861.519531 193.052307 8195.959961 207.031998 18740.390625 222.055496 58142.511719 237.079102 383570.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013938086 PEPMASS=237.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buturon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) INCHIAUX=BYYMILHAKOURNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938086 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938086 SCANS=4305 42.033699 115109.507812 44.049301 52977.691406 53.038399 339081.6875 55.0541 60371.359375 56.049301 35627.25 58.028599 37312.640625 58.064999 111557.21875 68.049301 110650.148438 69.033302 58130.601562 84.080597 345070.90625 93.057198 132480.921875 98.999496 40105.648438 118.065102 58084.480469 126.010498 566688.875 127.018303 39275.910156 128.026199 162380.09375 130.065094 44088.988281 144.080795 37454.519531 152.997696 29522.650391 154.005493 27502.289062 159.091797 42781.53125 167.037201 57940.699219 193.052994 21087.419922 207.032303 27744.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013938087 PEPMASS=237.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buturon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) INCHIAUX=BYYMILHAKOURNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938087 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938087 SCANS=4306 42.0336 95471.953125 44.049301 38154.488281 53.038399 374974.8125 55.054001 57192.75 56.049301 31897.789062 58.0285 43828.578125 58.064899 95724.46875 68.049202 115107.21875 69.033203 30090.970703 84.080498 74219.757812 90.0336 22830.570312 93.057098 285483.96875 98.999397 210473.953125 110.999397 17757.570312 118.064903 56170.761719 126.0103 579957.9375 127.018097 71952.34375 128.026001 77968.960938 130.064896 48142.449219 144.080597 32443.839844 152.997498 17671.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013938088 PEPMASS=237.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buturon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) INCHIAUX=BYYMILHAKOURNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938088 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938088 SCANS=4307 42.0336 75477.5 44.049301 29063.039062 51.022701 16478.380859 53.038399 333517.1875 55.054001 36987.921875 56.049301 25850.609375 58.0285 45218.160156 58.064899 71128.398438 68.049202 96502.84375 75.022598 24330.710938 90.0336 33438.058594 91.041397 23975.210938 93.056999 369752.53125 98.999397 448292.21875 110.999397 28801.960938 118.064903 34668.378906 126.0103 337806.875 127.018097 74289.578125 128.026001 22674.669922 129.009995 22769.5 130.064896 42657.351562 139.0056 24357.279297 144.080704 21790.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013938089 PEPMASS=237.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Buturon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) INCHIAUX=BYYMILHAKOURNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938089 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938089 SCANS=4308 42.0336 55535.148438 44.049301 20497.070312 51.022701 22297.990234 53.038399 247816.015625 55.054001 17597.5 56.049301 18799.949219 58.0285 45578.941406 58.064899 46227.488281 65.0383 27374.599609 66.046097 29876.0 68.049202 73429.929688 72.983704 49302.929688 75.022697 63446.128906 90.0336 31544.509766 91.041397 35659.941406 92.049202 30600.779297 93.057098 378071.875 98.999397 548751.0 100.007202 19576.25 110.999397 31968.099609 118.064903 18098.240234 126.0103 133388.53125 127.018097 56170.800781 129.009995 22527.339844 130.064896 29829.609375 139.0056 20983.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013938090 PEPMASS=237.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Buturon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) INCHIAUX=BYYMILHAKOURNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938090 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938090 SCANS=4309 44.049301 24428.630859 51.0228 25553.240234 53.038399 240738.796875 55.0541 29356.300781 56.049301 22732.859375 58.028599 38059.480469 58.064999 54916.53125 63.0228 18587.650391 65.038399 43271.699219 66.046204 36934.191406 68.049301 78546.890625 69.033302 18831.519531 72.983803 82844.820312 74.0149 23992.830078 75.022697 60712.820312 84.080597 63260.050781 90.033699 17843.240234 91.041496 22042.439453 92.049301 25532.179688 93.057198 254798.140625 98.999496 291517.46875 110.999496 17874.060547 118.065002 30555.650391 126.010399 317529.65625 127.018303 44582.171875 128.026093 48348.238281 129.010101 14966.639648 130.065094 32723.830078 139.005798 15349.799805 144.080795 19428.869141 147.697906 16674.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013938091 PEPMASS=338.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos-sulfone_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C INCHI=InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=DWZSTEUTHNUVQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938091 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938091 SCANS=4310 52.919601 12973.530273 75.026001 21493.660156 114.961098 63559.949219 142.992599 101575.453125 170.969604 30119.439453 171.023895 387309.09375 183.024094 23892.380859 199.001099 66314.960938 246.968399 20096.169922 264.979187 21439.939453 275.054108 46536.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013938092 PEPMASS=338.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos-sulfone_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C INCHI=InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=DWZSTEUTHNUVQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938092 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938092 SCANS=4311 52.9184 8459.269531 52.918999 5487.359863 57.069698 7599.149902 75.026001 48117.449219 96.9505 35444.230469 105.036499 16379.419922 110.966103 8689.910156 114.961098 340096.0 124.982002 28101.320312 128.976807 45820.609375 142.9384 83992.46875 142.992493 184496.921875 153.013306 15795.240234 154.992493 20906.75 170.969803 59618.949219 171.023895 222215.359375 183.023605 15297.040039 199.001205 18418.810547 END IONS BEGIN IONS TITLE=CCMSLIB00013938093 PEPMASS=338.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos-sulfone_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C INCHI=InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=DWZSTEUTHNUVQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938093 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938093 SCANS=4312 46.9949 6938.089844 52.917198 6048.669922 52.919399 16343.330078 57.069698 14899.929688 75.0261 17900.320312 96.950699 96447.578125 109.004898 13195.320312 114.961304 775248.3125 124.982002 21249.0 126.961197 17357.25 128.977005 43967.449219 142.938599 129944.5 142.992706 90504.789062 170.970001 13330.299805 171.024094 32653.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013938094 PEPMASS=338.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos-sulfone_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C INCHI=InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=DWZSTEUTHNUVQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938094 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938094 SCANS=4313 46.994801 25166.740234 52.917702 14953.089844 52.9188 7566.919922 57.069698 16208.80957 96.9506 150653.203125 98.984001 16391.669922 109.004997 13831.759766 114.961197 891734.25 126.961403 7950.930176 128.976898 25944.099609 142.9384 82826.078125 142.992706 13105.629883 146.933105 10257.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013938095 PEPMASS=338.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos-sulfone_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C INCHI=InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=DWZSTEUTHNUVQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938095 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938095 SCANS=4314 44.979198 7145.509766 46.994801 36084.679688 52.9174 13370.459961 52.918301 6244.439941 52.919701 9867.089844 57.069698 12715.839844 64.9785 8316.549805 96.9505 171129.796875 98.983902 40142.898438 109.0047 5566.149902 114.961098 760819.5625 128.976807 15350.169922 142.9384 33164.761719 END IONS BEGIN IONS TITLE=CCMSLIB00013938096 PEPMASS=338.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos-sulfone_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C INCHI=InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=DWZSTEUTHNUVQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938096 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938096 SCANS=4315 44.979198 6968.470215 46.994801 34726.058594 52.917599 9120.669922 52.9189 12691.040039 57.069801 8223.990234 64.9785 33258.269531 78.940102 11969.679688 96.9506 184498.296875 98.984001 59376.050781 114.961197 643384.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938097 PEPMASS=338.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Terbufos-sulfone_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C INCHI=InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=DWZSTEUTHNUVQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938097 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938097 SCANS=4316 64.978401 31450.269531 78.939903 20178.130859 96.9505 116512.21875 98.983902 38551.238281 114.961098 651088.875 128.976593 21396.210938 142.938293 60952.859375 142.992493 31969.490234 147.668793 10893.820312 147.676605 24580.769531 147.697601 24754.810547 147.707001 15787.799805 171.023895 15375.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013938098 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenacet_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3 INCHIAUX=XIGAUIHYSDTJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938098 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938098 SCANS=4317 42.0341 530.380005 42.108398 562.409973 42.2033 575.97998 42.8256 721.549988 49.208 556.599976 52.1842 623.919983 52.916698 534.340027 52.917702 12193.219727 52.9189 10679.679688 52.9198 6165.810059 54.472198 557.960022 65.450302 542.140015 74.230301 627.700012 77.038902 3013.649902 84.757896 528.390015 86.387199 621.409973 88.257797 704.320007 91.0541 156782.125 91.060799 1348.819946 96.686401 709.289978 98.101501 577.690002 102.880997 619.47998 105.318398 580.369995 108.080597 13808.769531 118.065498 4933.379883 120.080704 600020.9375 123.310799 605.609985 124.331299 526.48999 124.887802 695.840027 128.211395 726.51001 135.7715 775.789978 136.021698 21100.730469 146.906601 643.719971 147.632706 4682.120117 148.075699 5167378.0 148.520599 4615.790039 149.079102 14937.589844 150.780396 624.77002 152.016495 77636.382812 154.6642 879.590027 154.6772 1093.369995 164.0168 1117.670044 180.804794 638.73999 192.011505 860577.1875 202.577393 670.619995 209.019501 790.929993 275.897614 780.969971 299.085114 121728.578125 299.123291 1266.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013938099 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenacet_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3 INCHIAUX=XIGAUIHYSDTJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938099 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938099 SCANS=4318 42.033699 33880.269531 52.917599 4049.370117 52.9184 2800.719971 52.919701 3849.149902 77.038803 4272.259766 79.0541 16128.780273 91.054001 656159.125 93.069702 17209.689453 106.065002 5270.339844 107.048897 1925.02002 108.080597 11864.889648 118.065102 29264.210938 119.755501 2375.580078 120.080704 2412036.25 120.407402 1977.369995 121.083801 4746.580078 133.0522 3487.48999 136.0215 149189.5625 146.059998 3179.929932 147.067703 3091.649902 147.630493 2411.899902 148.075699 2854251.0 148.522797 2949.080078 149.078995 8192.910156 152.016403 48261.488281 164.016602 9445.879883 192.011505 182440.125 END IONS BEGIN IONS TITLE=CCMSLIB00013938100 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenacet_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3 INCHIAUX=XIGAUIHYSDTJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938100 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938100 SCANS=4319 42.033699 176418.359375 42.035801 4160.109863 52.9174 9110.879883 52.918499 6412.580078 52.919399 11103.629883 65.038498 6340.040039 77.038498 16063.969727 79.0541 102863.179688 91.0541 955120.4375 92.049301 4564.720215 92.061996 15195.849609 93.069801 64884.351562 95.049004 14206.410156 103.054199 18165.470703 104.0494 6223.669922 105.057297 15031.540039 106.065102 20009.769531 107.049004 7158.109863 108.080803 7595.890137 109.010597 6971.620117 118.065201 75696.96875 119.072899 6889.0 119.754898 3045.73999 120.080803 3432449.0 120.408302 3122.23999 121.084 9008.030273 133.052399 15757.740234 136.021606 259839.375 146.060196 3656.149902 147.067795 8322.139648 148.075806 791797.25 152.016602 33360.730469 164.016693 3018.830078 192.011703 26880.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013938101 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenacet_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3 INCHIAUX=XIGAUIHYSDTJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938101 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938101 SCANS=4320 42.0336 326471.0625 42.035801 9584.740234 51.0228 5474.129883 52.917999 8405.360352 52.919102 11031.259766 65.0383 26389.269531 77.0383 70394.382812 78.046204 7108.330078 79.054001 255809.90625 80.049202 9995.910156 91.054001 1045034.25 92.049202 16629.769531 92.061798 43529.820312 93.056999 10715.839844 93.069603 93829.203125 94.064903 8428.410156 95.048897 78665.929688 103.054001 51943.121094 104.049202 25253.910156 105.044502 13703.870117 105.057098 62795.148438 106.064903 31071.259766 107.048897 10104.910156 109.010399 36458.988281 109.064598 8361.969727 118.065002 118576.210938 119.072899 25547.919922 120.080597 2516350.0 121.084 6154.97998 133.052094 23050.480469 136.021393 209084.734375 147.067795 9486.200195 148.075607 143853.015625 152.016403 19090.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013938102 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenacet_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3 INCHIAUX=XIGAUIHYSDTJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938102 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938102 SCANS=4321 42.033699 372659.5625 65.0383 96927.078125 77.0383 208954.015625 78.046204 27053.720703 79.054001 341905.1875 80.049202 20425.640625 91.054001 1147740.375 92.049202 27297.980469 92.061798 60227.78125 93.056999 19383.699219 93.069702 74421.203125 95.048897 235092.84375 103.054001 71924.59375 104.049301 89684.5625 105.044502 42720.238281 105.057098 131916.609375 106.064903 32726.220703 109.010498 78317.679688 118.065002 136496.25 119.0728 49997.730469 120.080597 1312504.875 133.052094 18892.130859 136.021393 116894.351562 148.075607 20331.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013938103 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mefenacet_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3 INCHIAUX=XIGAUIHYSDTJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938103 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938103 SCANS=4322 51.022701 105864.773438 65.0383 178698.65625 77.0383 332306.9375 78.046097 60993.769531 79.054001 197113.25 91.054001 929124.5625 92.061798 31997.490234 93.069603 49708.890625 95.048897 252783.765625 103.054001 37162.96875 104.049202 127117.703125 105.044502 50135.089844 105.057098 78584.25 106.064903 29803.5 109.010498 46393.019531 118.064903 102057.507812 119.072701 28802.410156 120.080597 1668506.0 136.021393 141985.609375 148.075607 269895.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013938104 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mefenacet_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1 INCHI=InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3 INCHIAUX=XIGAUIHYSDTJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938104 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938104 SCANS=4323 41.038399 2754.379883 41.137001 751.080017 41.5896 616.070007 41.858101 704.25 42.0336 926361.875 42.035801 23497.509766 42.0368 17311.470703 42.387699 667.099976 42.966702 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68.930199 791.599976 68.979103 7430.950195 69.705704 669.109985 70.273598 745.030029 71.327499 841.390015 74.039803 720.330017 76.031197 759.919983 76.458099 714.659973 77.034203 938.650024 77.0383 1092780.125 78.042 1662.709961 78.046097 190129.8125 79.049202 1515.069946 79.054001 895023.1875 79.058403 650.25 79.205399 658.75 79.212097 702.23999 79.232498 775.349976 80.044899 2390.120117 80.049202 76074.578125 81.057297 4013.959961 83.542999 751.049988 85.3657 912.710022 86.652901 678.549988 89.038399 49272.058594 90.0411 754.869995 90.046204 42356.449219 90.222603 774.280029 90.2491 629.390015 90.840103 1047.170044 91.054001 3068128.5 91.268097 1726.819946 92.049202 74419.078125 92.055702 5603.700195 92.061798 151599.453125 92.724197 777.669983 92.891998 667.369995 93.056999 78444.148438 93.063499 2509.429932 93.069603 113829.1875 94.040901 3628.719971 94.064903 44125.691406 95.048897 1226450.5 96.043999 4040.340088 96.051498 723.710022 101.979599 680.960022 102.046303 6210.779785 102.278 787.809998 102.688698 759.429993 103.046997 1844.47998 103.054001 166671.140625 103.728996 678.890015 103.888397 714.349976 104.042 1397.219971 104.049202 533796.5625 105.0336 9443.769531 105.044502 231785.453125 105.057098 455145.8125 106.064903 93586.898438 107.049004 12915.419922 107.072601 14674.459961 108.002899 861.909973 108.312599 650.900024 109.002403 1005.880005 109.010399 274054.25 109.064697 13520.30957 109.941597 783.47998 110.059799 13524.599609 116.866302 785.890015 117.057098 24509.669922 117.983398 967.340027 118.056396 1967.199951 118.064903 368255.25 119.0364 11387.290039 119.062897 846.280029 119.072701 161579.75 120.080597 1607179.625 120.0896 1088.400024 121.0839 1820.160034 124.021301 8557.30957 125.384399 744.380005 127.221199 706.700012 128.181793 798.150024 128.291306 629.72998 130.064697 4574.899902 131.030807 690.390015 132.044098 1214.030029 133.052002 28992.339844 134.007294 989.359985 136.010193 3958.600098 136.021393 146800.1875 146.059402 2463.959961 147.067398 4490.77002 147.711105 701.52002 148.075394 7617.799805 148.180405 700.890015 150.930206 678.140015 152.016098 5690.450195 154.677002 1680.939941 157.496002 753.179993 170.049194 917.940002 181.250702 715.75 183.456604 838.48999 184.701996 721.130005 191.139008 744.880005 204.687607 669.330017 217.581802 810.880005 225.184601 782.76001 230.619995 865.880005 233.682205 730.549988 244.280701 732.679993 251.753906 686.469971 254.988998 729.869995 268.819397 732.419983 281.874695 730.349976 307.67511 697.929993 308.762085 730.109985 END IONS BEGIN IONS TITLE=CCMSLIB00013938105 PEPMASS=264.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triapenthenol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1CCCCC1)\N1C=NC=N1 INCHI=InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+ INCHIAUX=CNFMJLVJDNGPHR-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938105 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938105 SCANS=4324 43.017799 3812.550049 52.917198 2825.639893 52.9179 6538.129883 52.918701 11801.370117 52.919601 4707.02002 67.054001 6983.399902 70.039703 296345.6875 70.044098 4103.25 81.069901 1525.319946 83.085403 3715.25 95.085098 8072.52002 107.085297 3934.659912 109.100899 23596.75 113.095901 5151.350098 121.100899 10146.889648 135.116501 1366.040039 177.163803 7831.189941 246.196899 3813.76001 263.150604 2327.300049 264.207092 3309038.75 265.210205 5264.060059 END IONS BEGIN IONS TITLE=CCMSLIB00013938106 PEPMASS=264.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triapenthenol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1CCCCC1)\N1C=NC=N1 INCHI=InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+ INCHIAUX=CNFMJLVJDNGPHR-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938106 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938106 SCANS=4325 41.038399 3205.610107 43.017601 84241.90625 43.0289 3796.629883 52.9174 2132.139893 52.919201 2132.26001 55.054001 11783.900391 57.069599 28717.539062 59.049 3474.25 67.053902 103492.679688 69.069603 10944.889648 69.895103 2259.840088 70.039703 2275747.25 70.044098 47667.070312 70.046303 18498.339844 70.184799 2807.189941 71.085403 2801.209961 79.053902 14418.719727 81.069603 30064.189453 83.085197 34767.679688 85.064499 12270.509766 87.0802 5544.140137 93.069603 24662.779297 95.085197 71922.421875 97.1008 10753.740234 99.0802 11057.299805 107.085197 38720.980469 109.100899 189690.421875 113.095802 23385.330078 121.100998 62032.398438 123.116798 2741.629883 125.0961 2952.23999 135.116592 25838.669922 149.132294 2577.0 164.118103 1449.609985 177.163696 17187.720703 190.134003 4311.399902 246.197006 3644.939941 264.207306 639763.875 END IONS BEGIN IONS TITLE=CCMSLIB00013938107 PEPMASS=264.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triapenthenol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1CCCCC1)\N1C=NC=N1 INCHI=InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+ INCHIAUX=CNFMJLVJDNGPHR-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938107 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938107 SCANS=4326 41.038399 12683.389648 43.0177 127734.898438 43.019901 2317.370117 43.0289 12594.209961 43.0541 3738.340088 52.9179 14987.150391 52.919399 7344.490234 55.054001 41021.441406 57.069698 50296.269531 59.048901 6265.660156 65.038399 4242.740234 67.054001 241102.921875 69.069702 24609.240234 69.894897 2818.800049 70.039803 2705825.75 70.184998 3691.219971 71.085403 2368.429932 79.054001 40312.351562 81.069603 60876.429688 83.085297 35832.050781 85.064499 6763.350098 87.0802 13683.120117 91.0541 7546.819824 93.069702 54254.089844 95.085297 92852.28125 97.100998 4894.580078 99.0802 10839.05957 105.069801 4275.140137 107.085297 44423.441406 109.100998 147549.171875 113.096001 8385.030273 121.100998 32652.439453 135.116699 18199.669922 264.207489 18447.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013938108 PEPMASS=264.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triapenthenol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1CCCCC1)\N1C=NC=N1 INCHI=InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+ INCHIAUX=CNFMJLVJDNGPHR-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938108 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938108 SCANS=4327 41.038399 24251.880859 42.021099 1270.290039 43.0177 135681.6875 43.019901 2252.040039 43.0289 27556.669922 43.0541 6048.069824 45.033401 4521.310059 52.917702 8947.669922 52.9189 10443.339844 52.919899 4851.689941 53.038399 4057.860107 55.054001 69408.726562 57.033298 2188.040039 57.069698 50303.5 59.049 8135.950195 65.038399 9734.410156 67.054001 297396.8125 69.069702 28582.109375 70.039703 2465170.25 77.038399 6557.990234 79.054001 59596.691406 81.069603 71800.640625 83.085297 15532.099609 85.064598 2382.939941 87.080299 9178.400391 91.054001 23721.570312 93.069702 52566.828125 95.048897 6034.609863 95.085297 57417.320312 99.080101 2806.350098 105.069702 9709.099609 107.085403 27255.669922 108.055397 1504.5 109.100998 46830.578125 119.085297 1652.390015 121.100998 8900.429688 135.116898 3605.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013938109 PEPMASS=264.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triapenthenol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1CCCCC1)\N1C=NC=N1 INCHI=InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+ INCHIAUX=CNFMJLVJDNGPHR-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938109 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938109 SCANS=4328 41.038502 35589.601562 42.021198 1645.150024 43.017799 136529.59375 43.028999 51697.839844 43.054199 5297.109863 45.033501 6425.629883 52.917198 2234.110107 52.918301 12181.669922 52.919201 7574.040039 52.9203 698.950012 53.038502 8120.080078 55.054199 79323.171875 57.033401 1171.599976 57.069801 36227.5 57.072899 887.75 59.049099 7537.180176 65.038498 20639.900391 67.054199 263541.96875 69.069901 20347.320312 69.894897 1433.27002 70.039902 2193624.75 70.184998 1088.839966 77.038597 15027.290039 79.054199 64395.648438 80.061897 926.700012 81.069901 56576.910156 83.085503 4205.799805 87.080498 2975.350098 91.054298 36741.039062 93.069901 30141.789062 95.049202 17427.029297 95.085602 24349.609375 105.045097 1673.969971 105.07 10784.519531 107.085701 9942.5 109.064598 1484.02002 109.101303 10184.5 119.085701 1313.329956 121.101501 1073.119995 148.087296 1307.170044 END IONS BEGIN IONS TITLE=CCMSLIB00013938110 PEPMASS=264.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triapenthenol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1CCCCC1)\N1C=NC=N1 INCHI=InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+ INCHIAUX=CNFMJLVJDNGPHR-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938110 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938110 SCANS=4329 41.038399 43132.511719 43.0177 137351.21875 43.0289 88674.046875 45.033298 6243.089844 52.9175 7097.75 52.918999 15113.75 53.038399 12039.169922 55.054001 71889.289062 57.069599 21293.599609 59.049 6923.640137 65.0383 29973.839844 67.054001 197864.96875 69.069603 12414.700195 70.039703 1927875.625 77.0383 22209.529297 79.054001 59215.039062 81.069603 30893.050781 91.054001 40865.140625 93.069702 13803.259766 95.048897 26938.560547 95.085297 7733.52002 105.069702 8716.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013938111 PEPMASS=264.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triapenthenol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(O)C(=C/C1CCCCC1)\N1C=NC=N1 INCHI=InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+ INCHIAUX=CNFMJLVJDNGPHR-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938111 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938111 SCANS=4330 45.033298 4454.910156 51.0228 5049.220215 53.038399 7871.580078 55.054001 52842.320312 57.069698 27674.660156 59.049 5525.77002 65.0383 21170.710938 67.054001 199341.5625 69.069702 15560.620117 70.039703 2090063.125 77.0383 21006.359375 79.054001 52993.5 81.069603 44005.429688 83.085297 11446.820312 87.080299 5867.25 91.054001 27634.320312 93.069702 32538.710938 95.048897 18315.929688 95.085297 37447.058594 99.080399 2166.060059 105.044601 2612.97998 105.069702 7739.669922 107.085403 17342.060547 109.100998 44578.5 121.101097 8703.990234 135.116699 4577.439941 147.663696 5810.470215 147.671494 17519.080078 147.679092 9858.299805 147.696503 22955.019531 147.7061 17686.150391 264.207092 3058.050049 END IONS BEGIN IONS TITLE=CCMSLIB00013938112 PEPMASS=261.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSCC INCHI=InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 INCHIAUX=BULVZWIRKLYCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938112 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938112 SCANS=4331 44.979198 4354.100098 46.994801 84318.882812 52.917702 8388.25 52.918598 8243.169922 52.919399 8390.5 75.0261 930826.375 114.961304 22921.130859 142.938599 29563.660156 170.969894 28481.439453 171.023895 9313.459961 199.001602 12225.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013938113 PEPMASS=261.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSCC INCHI=InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 INCHIAUX=BULVZWIRKLYCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938113 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938113 SCANS=4332 41.038399 15827.740234 44.979198 7960.97998 46.994801 120454.257812 52.9179 6292.22998 52.919399 4299.379883 75.0261 649710.125 96.950302 9594.860352 114.961197 40850.21875 142.9384 38681.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013938114 PEPMASS=261.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSCC INCHI=InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 INCHIAUX=BULVZWIRKLYCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938114 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938114 SCANS=4333 41.038502 14699.55957 44.979198 18843.349609 46.994801 176422.6875 52.9179 11709.650391 52.919102 6259.5 75.0261 393477.65625 96.950798 11755.990234 114.961197 47688.140625 142.938507 17932.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013938115 PEPMASS=261.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSCC INCHI=InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 INCHIAUX=BULVZWIRKLYCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938115 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938115 SCANS=4334 41.038399 8145.680176 44.979198 26852.490234 46.994801 186156.109375 52.917702 13386.589844 52.919601 12493.400391 75.026001 190690.28125 96.9506 13600.950195 114.961098 46298.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013938116 PEPMASS=261.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSCC INCHI=InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 INCHIAUX=BULVZWIRKLYCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938116 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938116 SCANS=4335 41.038502 5927.399902 44.979198 36292.710938 46.9949 171084.453125 52.9175 5344.629883 52.918701 13436.459961 52.919899 5148.450195 64.978302 2827.340088 75.0261 73952.28125 96.950699 12180.900391 114.961304 39086.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013938117 PEPMASS=261.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSCC INCHI=InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 INCHIAUX=BULVZWIRKLYCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938117 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938117 SCANS=4336 44.979198 44189.128906 46.994801 137606.9375 46.9972 2775.300049 52.917301 10515.780273 52.919399 15394.110352 64.9785 4341.330078 75.0261 25748.960938 96.950401 7621.27002 114.961304 24504.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013938118 PEPMASS=261.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phorate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSCC INCHI=InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 INCHIAUX=BULVZWIRKLYCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938118 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938118 SCANS=4337 46.994801 137717.375 75.0261 131341.234375 114.961304 34260.359375 147.664795 12959.040039 147.674805 27378.25 147.696396 28891.890625 147.706497 22288.820312 147.714706 3403.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013938119 PEPMASS=188.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Molinate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N1CCCCCC1 INCHI=InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 INCHIAUX=DEDOPGXGGQYYMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938119 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938119 SCANS=4338 55.054001 136791.734375 70.064903 48897.058594 81.069603 19550.039062 83.085297 219692.0625 84.080498 13582.009766 98.096199 287750.6875 126.091202 2726312.25 160.115494 42156.058594 188.110504 1550775.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938120 PEPMASS=188.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Molinate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N1CCCCCC1 INCHI=InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 INCHIAUX=DEDOPGXGGQYYMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938120 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938120 SCANS=4339 41.038502 6043.580078 52.917801 4778.029785 53.0383 11517.790039 55.054001 916320.9375 55.0588 3950.719971 56.049301 4108.879883 69.069603 10764.120117 70.064903 97456.617188 81.069603 72321.476562 83.048897 14901.120117 83.085297 542879.625 84.080498 29416.029297 97.064598 9913.990234 98.096199 586947.25 108.080704 6112.339844 126.091202 1439355.625 128.143005 5548.700195 160.115402 34252.089844 188.110306 69550.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013938121 PEPMASS=188.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Molinate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N1CCCCCC1 INCHI=InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 INCHIAUX=DEDOPGXGGQYYMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938121 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938121 SCANS=4340 41.038399 39158.609375 42.033699 3669.139893 53.013199 6742.850098 53.038399 33701.878906 55.054001 699350.3125 55.0588 2906.580078 56.012901 10621.610352 56.049301 12361.139648 69.069801 3711.22998 70.064903 33367.660156 79.053902 9466.410156 81.069702 17605.009766 82.064903 8672.400391 83.0728 5266.109863 83.085297 21842.570312 84.044197 3356.47998 84.080704 5333.669922 98.096199 85024.25 126.091202 8942.700195 147.663193 4149.589844 147.671799 19876.029297 147.680206 14798.669922 147.694107 9369.700195 147.701797 22208.039062 147.710999 9694.780273 END IONS BEGIN IONS TITLE=CCMSLIB00013938122 PEPMASS=188.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Molinate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N1CCCCCC1 INCHI=InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 INCHIAUX=DEDOPGXGGQYYMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938122 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938122 SCANS=4341 41.038502 19247.410156 44.049301 3212.189941 52.917999 12029.820312 52.919498 6466.799805 53.038502 27035.900391 55.0541 1524911.125 56.049301 12055.919922 57.057201 3121.26001 69.069801 12814.009766 70.065002 79075.546875 79.0541 10525.709961 81.069801 72792.242188 83.049004 9128.620117 83.085403 222900.9375 84.080704 20280.199219 97.064697 3812.22998 98.096397 369587.90625 108.080803 4878.540039 126.0914 187335.203125 160.115799 3798.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013938123 PEPMASS=188.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Molinate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N1CCCCCC1 INCHI=InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 INCHIAUX=DEDOPGXGGQYYMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938123 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938123 SCANS=4342 41.038399 43409.441406 43.054199 3312.719971 44.0494 3473.110107 52.917702 5008.660156 52.9189 12443.459961 53.013302 2885.070068 53.038502 41410.238281 55.0541 1384541.25 56.013 6480.720215 56.049301 19169.650391 57.057201 4032.969971 69.069801 8076.669922 70.065002 59046.238281 79.054001 18293.869141 81.069702 41596.648438 82.064903 2692.379883 83.072899 5599.990234 83.085403 38771.230469 84.080597 12247.660156 96.080803 3841.580078 98.096298 177663.84375 126.0914 12889.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013938124 PEPMASS=188.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Molinate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N1CCCCCC1 INCHI=InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 INCHIAUX=DEDOPGXGGQYYMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938124 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938124 SCANS=4343 41.038399 58421.789062 42.033699 4017.360107 43.0541 4588.259766 44.0494 2872.379883 52.917999 16529.160156 52.919601 5290.810059 53.013302 5177.830078 53.038399 48737.660156 55.054001 952082.875 55.057301 2253.72998 56.012901 13882.429688 56.049198 19405.179688 57.057098 1573.439941 67.054298 826.200012 68.049301 3341.850098 69.056702 772.130005 69.069603 4601.350098 70.028397 1174.420044 70.064903 44577.390625 79.054001 17918.359375 81.069603 17559.0 82.064796 6126.080078 83.072701 10587.120117 83.085197 4053.030029 84.044197 4019.060059 84.080597 6844.580078 96.080704 3335.300049 98.089699 1204.75 98.096199 76001.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013938125 PEPMASS=188.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Molinate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N1CCCCCC1 INCHI=InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 INCHIAUX=DEDOPGXGGQYYMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938125 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938125 SCANS=4344 41.038399 59850.359375 42.033699 4942.47998 43.0541 3978.939941 52.918201 15793.5 52.9198 5608.959961 53.013199 8030.049805 53.0383 45601.140625 55.054001 537217.8125 55.0588 4211.75 56.012901 18821.390625 56.049198 18375.339844 68.049202 3714.27002 70.064796 28936.919922 79.054001 11036.799805 81.069603 6651.640137 82.064796 12089.959961 83.072601 11588.290039 84.044197 5250.0 98.0961 26369.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013938126 PEPMASS=314.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxathion_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=SDMSCIWHRZJSRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938126 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938126 SCANS=4345 45.033401 16021.530273 52.918999 19968.300781 61.010601 20217.490234 64.978699 35541.980469 93.010002 175033.09375 95.049103 31379.689453 98.9841 62867.511719 105.033501 3550191.5 109.004898 24744.330078 113.953499 243468.40625 114.961304 249102.265625 125.989899 219260.546875 126.997803 15648.349609 127.015503 31704.089844 130.956299 236214.890625 135.026398 15048.900391 140.977097 45953.640625 141.984894 271535.15625 142.992706 56645.371094 151.021301 55204.820312 158.987701 45267.03125 160.021698 157010.390625 162.055099 127496.203125 170.016205 850471.0625 171.023895 38078.058594 178.032196 539844.0625 187.018906 146748.046875 190.086395 20339.050781 206.063705 39744.53125 234.982697 43955.410156 239.988205 17202.160156 257.998688 363717.90625 263.014099 64671.75 286.030212 220242.4375 314.061493 82994.882812 END IONS BEGIN IONS TITLE=CCMSLIB00013938127 PEPMASS=314.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxathion_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=SDMSCIWHRZJSRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938127 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938127 SCANS=4346 45.033401 40433.378906 61.010502 44662.539062 64.9786 188756.515625 77.038498 56343.300781 91.0541 18184.0 93.009903 304701.0 95.049103 40486.828125 96.950699 214612.90625 97.958504 17705.410156 98.9664 31555.619141 98.9841 79561.71875 105.033401 2533666.0 107.984398 22034.25 109.004898 35497.5 112.945702 66032.75 113.953499 803444.125 114.961304 871205.1875 116.0494 34275.371094 124.982101 41258.238281 125.989899 99664.578125 130.956299 412929.125 135.026306 22171.109375 140.977005 33693.628906 141.984802 209899.0625 142.992706 105921.210938 151.021301 65681.671875 158.987595 26254.960938 160.021606 64013.738281 162.054993 286094.0 170.016205 133793.875 178.032104 162997.21875 190.086395 23701.919922 216.972107 18870.720703 257.998688 19108.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013938128 PEPMASS=314.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxathion_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=SDMSCIWHRZJSRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938128 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938128 SCANS=4347 45.033298 39591.761719 61.010399 40884.101562 64.9785 334847.4375 77.038399 138923.0 91.054001 117411.476562 93.009804 123837.96875 95.048897 144435.90625 96.9506 426653.59375 98.966202 27605.720703 98.984001 139297.9375 105.033302 1885530.625 106.064903 37280.761719 112.945602 86370.15625 113.9534 892148.5 114.961197 1554526.0 116.049301 85671.429688 130.956207 415582.90625 141.984695 32588.380859 142.992599 64381.449219 151.021301 41088.859375 162.054993 286347.71875 178.032196 59910.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013938129 PEPMASS=314.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxathion_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=SDMSCIWHRZJSRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938129 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938129 SCANS=4348 61.010502 34253.058594 64.9785 425434.8125 77.038399 300105.59375 79.0541 45720.519531 91.0541 266689.59375 93.009903 35305.53125 95.049004 328888.96875 96.950699 548310.3125 98.9841 289744.71875 105.033401 1195069.75 105.044998 73208.648438 106.065002 73530.609375 112.945702 61502.898438 113.953499 629870.8125 114.961304 1868564.5 116.0494 146805.671875 130.956299 293972.5 162.055099 122957.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938130 PEPMASS=314.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxathion_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=SDMSCIWHRZJSRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938130 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938130 SCANS=4349 45.033401 23014.25 46.967999 34450.449219 51.0228 28822.910156 61.010502 26947.919922 64.9785 503758.09375 77.038399 456512.6875 78.940002 48325.78125 79.0541 72914.007812 80.973503 33646.230469 89.038498 44000.128906 91.0541 342650.25 95.049004 498679.1875 96.950699 599732.5 98.9841 527399.0 105.033401 616506.125 105.044601 87806.742188 106.065002 62334.328125 112.945602 30706.160156 113.953499 337573.03125 114.961304 1813513.625 116.0494 171839.296875 117.057198 32366.800781 130.956299 148025.40625 162.055099 27717.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013938131 PEPMASS=314.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoxathion_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=SDMSCIWHRZJSRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938131 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938131 SCANS=4350 46.967999 64306.300781 51.0228 60475.28125 64.9785 582396.0 65.038399 56236.808594 77.038399 525788.375 78.940002 107743.890625 79.0541 79399.828125 80.973396 44386.109375 89.038399 85261.007812 91.0541 330694.3125 95.049004 564266.5625 96.9506 569927.75 98.984001 697145.0 105.033401 268739.28125 105.044601 105791.070312 106.065002 36858.898438 113.953499 134048.953125 114.961197 1498350.625 116.0494 149466.546875 117.057198 31125.509766 130.956207 54628.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013938132 PEPMASS=314.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Isoxathion_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=SDMSCIWHRZJSRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938132 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938132 SCANS=4351 51.022701 72615.671875 64.9785 478236.125 65.0383 49434.878906 77.038399 373037.53125 78.940002 118648.203125 79.054001 44976.558594 80.973396 42721.738281 89.038399 64037.089844 91.054001 218312.4375 93.009804 40691.890625 95.049004 367712.34375 96.9506 378219.84375 98.984001 454167.25 105.033401 849259.375 105.044601 65783.273438 106.065002 37694.539062 113.953499 426443.75 114.961197 1551437.625 116.049301 108919.429688 130.956299 241870.859375 162.055099 132174.5625 178.032394 28873.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013938133 PEPMASS=274.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1 INCHI=InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) INCHIAUX=IMHBYKMAHXWHRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938133 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938133 SCANS=4352 52.9174 6955.439941 52.917999 2334.139893 52.918598 4827.22998 52.9193 6488.850098 52.9198 5748.790039 153.021805 5249.310059 178.015701 2324.590088 274.96579 187057.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013938134 PEPMASS=274.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1 INCHI=InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) INCHIAUX=IMHBYKMAHXWHRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938134 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938134 SCANS=4353 52.918201 8385.790039 153.021301 143215.84375 171.971405 16734.789062 178.016602 63450.949219 213.993301 42645.789062 274.965607 74454.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013938135 PEPMASS=274.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1 INCHI=InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) INCHIAUX=IMHBYKMAHXWHRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938135 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938135 SCANS=4354 52.9175 5120.700195 52.918499 12680.620117 52.919899 3371.679932 61.979 26610.029297 118.052498 31508.099609 126.010498 27508.470703 153.021393 309153.09375 171.971695 28721.359375 178.0168 96363.3125 213.993805 33280.039062 274.966095 5748.109863 END IONS BEGIN IONS TITLE=CCMSLIB00013938136 PEPMASS=274.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1 INCHI=InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) INCHIAUX=IMHBYKMAHXWHRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938136 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938136 SCANS=4355 52.917599 12695.620117 52.919399 15509.709961 61.979 54584.5 90.0336 15292.650391 98.999603 8060.0 110.999603 12027.950195 117.044701 10033.719727 118.052399 86949.757812 126.010399 94659.960938 129.009903 9097.919922 139.005707 19589.039062 151.005707 9822.759766 153.021393 157184.15625 171.971497 14355.419922 178.016693 59226.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013938137 PEPMASS=274.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1 INCHI=InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) INCHIAUX=IMHBYKMAHXWHRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938137 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938137 SCANS=4356 52.916698 2226.439941 52.9184 20365.410156 52.919701 4000.209961 61.979 74805.492188 65.038597 2612.709961 75.022697 14874.139648 90.0336 47662.179688 93.033302 4916.649902 98.999496 37249.019531 110.999496 36341.269531 117.044701 10923.019531 118.052399 81039.15625 126.010399 92834.671875 129.010101 30489.140625 139.0056 45034.730469 151.005798 10088.410156 153.021393 37873.570312 178.0168 19210.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013938138 PEPMASS=274.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1 INCHI=InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) INCHIAUX=IMHBYKMAHXWHRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938138 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938138 SCANS=4357 52.917301 8650.660156 52.918098 2362.719971 52.919498 15161.980469 61.979 86981.71875 63.0228 2723.409912 65.038399 2974.75 75.022598 45924.53125 90.033501 57897.859375 91.041397 7702.97998 93.032997 5359.0 98.999298 63509.269531 108.044403 2130.620117 110.999397 44693.671875 117.044296 2110.959961 118.052299 45264.378906 126.0103 41165.71875 129.009903 32027.800781 139.005493 38558.898438 153.020905 3553.679932 END IONS BEGIN IONS TITLE=CCMSLIB00013938139 PEPMASS=274.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Anilazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1 INCHI=InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) INCHIAUX=IMHBYKMAHXWHRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938139 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938139 SCANS=4358 61.979 65884.703125 74.0149 10586.530273 75.022697 43986.898438 90.0336 29975.289062 91.041496 5320.52002 93.033203 2647.100098 98.999496 30125.949219 110.999397 18717.460938 118.052498 44171.949219 126.010498 42788.390625 129.010193 13824.480469 139.005798 22494.859375 147.669403 10394.480469 147.678101 10632.80957 147.695099 3896.560059 147.699997 10982.679688 147.706802 6898.560059 151.006195 4199.470215 153.021393 132698.421875 171.971695 16212.620117 178.016693 48737.910156 213.993393 10841.469727 END IONS BEGIN IONS TITLE=CCMSLIB00013938140 PEPMASS=368.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilofos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 INCHIAUX=NXQDBZGWYSEGFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938140 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938140 SCANS=4359 52.9179 23756.0 52.919399 13778.19043 124.982903 22578.460938 142.992599 237839.71875 154.6633 4130.870117 154.677704 2771.030029 156.9543 32523.980469 158.969803 32449.830078 170.072998 47263.0 170.969696 922345.375 183.997894 20723.550781 188.980606 15059.139648 198.964706 2414721.0 226.045303 69819.828125 336.005188 9551.040039 368.030609 70599.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013938141 PEPMASS=368.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilofos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 INCHIAUX=NXQDBZGWYSEGFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938141 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938141 SCANS=4360 52.9188 4137.669922 78.9944 12957.919922 93.010101 11834.219727 109.004799 2592.830078 110.966599 10618.519531 124.982101 738181.125 127.015701 2539.76001 128.026199 42366.011719 138.010605 36119.089844 140.959305 8006.529785 142.992706 817307.5625 149.029404 6373.959961 151.018402 2715.120117 156.954193 174278.796875 157.008408 5042.109863 158.969894 16783.080078 166.005402 7345.850098 168.021194 6882.600098 168.057602 5443.950195 170.073196 43850.121094 170.969894 1645463.25 183.998306 70597.75 191.076294 2860.159912 198.964798 473433.125 208.052399 24236.699219 226.045395 13190.459961 242.039993 6129.359863 293.957611 7460.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013938142 PEPMASS=368.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilofos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 INCHIAUX=NXQDBZGWYSEGFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938142 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938142 SCANS=4361 44.979198 5801.859863 46.9949 20533.470703 52.917801 9661.200195 52.9189 12671.179688 62.0182 7397.5 78.994102 72544.101562 93.009804 66596.0625 109.004898 8572.139648 110.966301 24971.740234 124.982002 1323003.125 127.016502 8274.889648 128.026093 84503.898438 128.976898 12033.030273 138.010498 99282.71875 140.026093 10383.099609 140.959106 8369.410156 142.992599 1838830.25 149.029297 27571.130859 151.018402 15867.05957 156.954102 282284.53125 157.008301 12111.080078 166.005402 70108.21875 168.021194 6320.990234 168.057297 15891.860352 170.073196 8562.219727 170.969803 519910.84375 183.998199 26694.769531 198.964706 22812.109375 208.052505 20271.630859 END IONS BEGIN IONS TITLE=CCMSLIB00013938143 PEPMASS=368.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilofos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 INCHIAUX=NXQDBZGWYSEGFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938143 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938143 SCANS=4362 44.979198 27042.580078 46.967999 11963.820312 46.9949 75281.023438 52.917702 18777.390625 52.919701 13022.44043 62.018299 26909.630859 62.999298 10032.0 78.994102 230920.84375 93.009804 199741.8125 93.057098 10923.889648 109.0047 7314.299805 110.966301 26434.060547 110.999603 6013.129883 124.982002 1236991.5 127.017097 15213.790039 128.026093 73696.617188 128.976898 27509.939453 129.009995 5052.700195 133.052094 12103.660156 138.010498 126318.492188 139.005798 8860.280273 140.026093 17882.830078 140.959 4702.830078 142.992599 1783943.625 149.029297 32592.650391 151.018295 21234.550781 156.954102 186191.265625 157.008194 10272.540039 166.005402 118666.742188 168.057404 17084.710938 170.969696 57510.660156 187.948593 4845.680176 END IONS BEGIN IONS TITLE=CCMSLIB00013938144 PEPMASS=368.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilofos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 INCHIAUX=NXQDBZGWYSEGFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938144 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938144 SCANS=4363 44.979099 78089.851562 46.967899 30734.589844 46.994801 207902.8125 52.917599 15780.849609 52.919498 14045.320312 62.0182 50764.511719 62.999199 29820.130859 78.994102 475448.65625 93.009804 283820.1875 93.057098 31803.429688 110.966301 19627.919922 110.999397 22990.830078 124.981903 815838.125 127.017799 22984.869141 128.026001 48971.738281 128.976898 28412.210938 129.010101 19016.679688 138.010498 127729.867188 139.005707 30412.410156 140.026199 19744.5 142.992599 1230887.5 149.029404 25680.699219 151.018295 19581.279297 156.954193 67114.132812 166.005402 112872.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013938145 PEPMASS=368.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Anilofos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 INCHIAUX=NXQDBZGWYSEGFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938145 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938145 SCANS=4364 44.979198 148526.8125 46.967999 60010.410156 46.994801 345997.78125 52.918301 24290.210938 62.018299 59765.539062 62.999199 55578.628906 78.994102 560811.8125 93.009804 245931.59375 93.057098 41822.078125 110.999496 43895.96875 124.982002 375534.34375 127.018097 27816.179688 128.026093 25034.220703 128.976898 21402.25 129.010101 41368.71875 138.010498 115909.078125 139.005707 50448.308594 142.992599 610996.875 166.005402 63340.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013938146 PEPMASS=368.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Anilofos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 INCHIAUX=NXQDBZGWYSEGFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938146 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938146 SCANS=4365 62.018299 26993.189453 62.999298 30140.320312 75.022797 17640.740234 78.994202 281475.625 93.009804 158331.15625 93.057198 25269.240234 104.049301 12646.19043 110.999496 28951.980469 124.982002 540245.875 127.017998 20273.119141 128.026093 55009.199219 128.976898 19370.210938 129.010101 23081.740234 138.010498 118430.40625 139.005707 37903.28125 140.026093 14353.75 142.992599 1682783.75 147.673294 15315.429688 147.702896 13786.860352 149.029297 24575.710938 151.018295 17378.119141 156.954102 166947.90625 157.008301 10673.400391 166.005402 92482.09375 168.057495 12191.75 170.969696 320504.15625 183.998199 18287.410156 198.964706 25763.060547 208.052307 13984.280273 END IONS BEGIN IONS TITLE=CCMSLIB00013938147 PEPMASS=293.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Climbazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938147 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938147 SCANS=4366 43.017799 35312.589844 52.917999 14335.519531 52.919399 11771.700195 57.069801 45642.171875 69.044701 9942.75 69.069801 154555.109375 82.052498 26650.150391 87.080399 6438.299805 103.030998 1793.209961 109.039597 31074.75 115.075302 173884.796875 124.063103 4049.110107 129.010193 28560.230469 137.1073 64682.589844 141.010193 44161.601562 155.025803 20666.560547 165.102295 6626.470215 166.110107 77178.367188 169.005005 2569.790039 197.0728 642535.4375 225.067795 31358.339844 293.105194 734049.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938148 PEPMASS=293.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Climbazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938148 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938148 SCANS=4367 41.038502 112087.476562 43.0177 8047.439941 57.069698 212210.9375 67.0541 14634.269531 69.044601 6703.450195 69.069702 829871.4375 70.077599 10415.709961 82.052399 58840.589844 85.064598 4612.850098 103.0308 10066.719727 109.039497 58553.910156 113.015099 9511.080078 115.075302 20790.109375 124.063004 4642.830078 126.9944 30963.900391 129.010101 154273.203125 137.1073 32667.320312 141.010101 180820.09375 155.025696 76962.84375 161.095993 11192.629883 166.110001 21589.410156 197.072693 463458.03125 225.067703 4559.919922 293.105103 10866.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013938149 PEPMASS=293.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Climbazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938149 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938149 SCANS=4368 41.038399 139590.375 52.917999 13924.419922 52.919399 11630.360352 55.054001 19737.949219 57.069698 278212.71875 67.054001 16716.480469 69.044502 5168.529785 69.069603 618855.6875 70.077499 66011.570312 77.0383 5817.830078 81.044502 8716.379883 82.052299 39810.789062 95.048897 4925.259766 98.999397 34222.949219 103.030701 4979.529785 109.039497 60540.550781 110.999496 8216.639648 113.015099 39419.621094 126.9944 142338.65625 129.010101 141899.546875 137.107193 8069.799805 139.005707 9885.980469 141.010101 178459.9375 155.025803 69520.21875 161.095993 5778.319824 197.0728 24239.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013938150 PEPMASS=293.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Climbazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938150 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938150 SCANS=4369 41.038399 133163.390625 52.917801 15026.269531 52.919498 10134.429688 55.054001 52469.050781 57.069599 262302.28125 67.053902 11061.379883 69.069603 236538.515625 70.0774 74141.867188 77.0383 16995.359375 81.044403 17074.830078 82.052299 24598.320312 91.053902 16492.359375 93.033203 12098.530273 94.041 13192.120117 95.048798 17272.230469 98.999298 146751.625 109.039398 49544.109375 110.999298 34108.449219 111.0438 8388.05957 113.014999 48034.828125 126.994301 141675.90625 127.030502 7069.629883 129.009995 96829.398438 139.005493 39152.558594 141.009903 91475.40625 155.025604 26970.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013938151 PEPMASS=293.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Climbazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938151 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938151 SCANS=4370 41.038399 98334.953125 51.0228 4921.379883 52.918201 18432.449219 52.919601 6132.259766 53.001999 6689.5 55.054001 76948.546875 57.069698 122965.039062 65.038399 18275.140625 69.044502 7500.439941 69.069702 15547.400391 70.077499 14341.55957 72.983704 39665.511719 74.0149 5090.859863 75.022697 73488.90625 77.0383 24603.949219 81.044502 30336.689453 82.052299 8735.179688 84.983704 4483.870117 91.054001 25911.109375 93.033302 9197.620117 94.0411 26487.970703 95.048897 27859.890625 98.999397 267530.96875 109.039497 13177.019531 110.999397 65572.859375 111.0439 5119.109863 113.015099 8365.049805 126.994301 15540.570312 129.010101 55755.339844 139.005707 50677.570312 141.010101 7870.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013938152 PEPMASS=293.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Climbazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938152 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938152 SCANS=4371 51.0228 7950.209961 55.054001 49135.96875 57.069698 169643.171875 65.038399 11261.280273 67.054001 8194.469727 69.044502 8316.650391 69.069702 217759.328125 70.077499 39345.328125 72.983704 46682.648438 74.0149 17999.869141 75.022697 82786.4375 77.038399 16750.039062 81.044502 21044.460938 82.052399 20803.980469 84.983803 7745.649902 91.054001 18982.300781 93.033302 7176.779785 94.0411 15894.160156 95.049004 19819.179688 98.999397 162997.734375 109.039497 33773.910156 110.999496 38866.800781 111.0439 5841.549805 113.015099 26500.240234 126.9944 86218.03125 129.010101 93691.296875 139.005707 42109.101562 141.010101 91043.617188 147.673599 12998.620117 147.7005 19711.109375 155.025803 31636.650391 197.072906 7551.609863 END IONS BEGIN IONS TITLE=CCMSLIB00013938153 PEPMASS=293.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Climbazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938153 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938153 SCANS=4372 40.089298 743.159973 41.038399 497565.1875 41.041401 4709.899902 41.264999 775.219971 41.523201 754.25 42.046299 17048.970703 42.3568 670.950012 43.0177 12266.870117 43.054001 683.080017 43.429401 704.890015 44.542 744.570007 44.688702 679.590027 44.890701 648.429993 45.224602 814.929993 45.331299 733.359985 45.825298 649.75 45.9874 749.799988 46.202702 706.539978 47.0406 694.340027 47.539299 749.830017 48.193501 626.950012 48.817699 778.169983 49.653599 767.51001 49.965 693.059998 49.984001 634.460022 50.015099 1358.73999 50.981899 670.200012 51.022701 8078.819824 51.091801 723.890015 52.543701 679.809998 52.5854 802.309998 52.9179 13747.240234 52.918499 2091.570068 52.919399 7402.540039 52.920101 2011.189941 53.001999 17409.029297 53.013199 869.880005 53.038399 13818.549805 53.415501 816.859985 53.503201 746.880005 54.0336 9285.0 55.0177 6271.72998 55.051601 768.859985 55.054001 316466.375 55.241199 707.070007 55.802399 674.5 56.096298 683.909973 56.228298 730.809998 57.069698 807909.0 57.072899 2713.120117 58.1987 766.909973 60.390099 800.900024 62.365799 871.380005 62.9902 651.950012 63.013802 714.710022 63.0229 2727.419922 63.6064 669.169983 64.150497 678.440002 64.197899 754.049988 65.035202 1351.01001 65.0383 59089.390625 66.298599 676.809998 67.054001 28709.5 67.903801 695.51001 67.908798 748.869995 69.044502 33230.851562 69.066002 1237.699951 69.069603 286674.5 70.073601 935.51001 70.077499 167791.953125 70.626404 764.0 71.063103 713.909973 71.273903 665.080017 72.983704 55272.46875 74.015099 3111.030029 74.999397 2666.399902 75.018501 1061.209961 75.022697 109484.367188 75.795097 809.869995 77.034302 1947.670044 77.0383 106639.867188 77.7873 652.200012 78.046303 4001.570068 78.918999 670.280029 79.095596 735.219971 80.026299 714.51001 80.045303 687.48999 81.044502 114774.953125 82.048203 956.460022 82.052299 66437.703125 83.045601 635.98999 83.264603 720.22998 84.2034 686.679993 84.415497 625.429993 84.983704 4624.180176 86.060799 689.340027 86.9011 646.539978 87.083801 728.72998 88.269096 770.349976 89.438004 668.599976 90.525803 745.929993 91.048401 4201.939941 91.054001 115071.578125 91.495697 668.919983 92.0616 1663.540039 93.033203 63015.660156 93.069504 787.039978 94.035103 2787.76001 94.0411 101700.390625 94.503899 735.789978 95.042999 891.869995 95.048897 125468.046875 95.0597 4775.240234 96.745399 855.440002 98.9935 863.690002 98.999397 1058476.375 99.682297 749.929993 102.046303 11873.419922 103.054398 748.01001 105.033302 952.950012 105.044502 22724.029297 105.07 7457.430176 105.344902 685.47998 107.049202 6359.830078 107.368301 678.97998 109.039398 134462.90625 109.064499 8160.459961 110.991798 1132.73999 110.999397 259027.78125 111.0439 46699.039062 113.007896 857.47998 113.015099 107307.34375 113.022797 891.690002 115.054497 894.640015 117.2677 732.460022 119.049004 13681.610352 119.057899 655.090027 119.085602 8962.540039 120.056801 29586.710938 120.114304 731.22998 121.039398 14854.129883 125.015099 15498.360352 126.984596 1220.609985 126.994301 258068.78125 127.0308 14873.160156 128.002106 1224.47998 129.009995 311420.0 129.0457 910.880005 131.049393 1129.640015 134.1492 661.200012 137.015106 3882.939941 139.0056 241990.546875 140.998001 1345.839966 141.009995 137514.96875 147.080307 7847.399902 150.271301 665.48999 154.662003 1822.540039 155.025497 23178.419922 155.454102 710.859985 162.261002 624.429993 163.749603 735.150024 167.341705 823.380005 168.022797 746.299988 168.715195 731.719971 173.583801 716.27002 175.075302 6551.509766 188.312897 731.73999 190.622299 749.049988 193.566895 787.469971 194.656097 732.859985 197.070404 740.570007 203.660202 764.02002 205.5056 779.690002 214.721298 695.5 229.7742 703.599976 231.633408 693.26001 236.328903 709.580017 238.381607 851.200012 261.293488 773.119995 271.106293 822.52002 278.390686 768.349976 284.623596 777.039978 296.722504 710.039978 300.305389 722.809998 END IONS BEGIN IONS TITLE=CCMSLIB00013938154 PEPMASS=313.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurprimidol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C(O)(C1=CC=C(OC(F)(F)F)C=C1)C1=CN=CN=C1 INCHI=InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 INCHIAUX=VEVZCONIUDBCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938154 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938154 SCANS=4373 52.9174 2380.75 52.918301 16587.390625 52.919601 7068.819824 75.255096 1107.719971 81.044403 2658.459961 255.074203 3038.070068 270.060608 11770.589844 295.104889 1565.800049 313.115601 472878.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013938155 PEPMASS=313.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurprimidol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C(O)(C1=CC=C(OC(F)(F)F)C=C1)C1=CN=CN=C1 INCHI=InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 INCHIAUX=VEVZCONIUDBCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938155 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938155 SCANS=4374 52.918201 6218.589844 81.044296 95237.578125 109.075798 8902.219727 122.083504 17834.779297 185.070801 8655.05957 189.015503 29916.310547 228.062897 15043.379883 255.073898 26569.960938 268.094604 6939.129883 269.052704 6063.839844 270.061005 222686.171875 286.105011 6071.790039 295.105591 20012.109375 313.115906 174807.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013938156 PEPMASS=313.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurprimidol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C(O)(C1=CC=C(OC(F)(F)F)C=C1)C1=CN=CN=C1 INCHI=InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 INCHIAUX=VEVZCONIUDBCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938156 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938156 SCANS=4375 52.9179 17140.259766 80.036598 14675.719727 81.044502 191675.9375 122.083702 13295.209961 175.036407 11182.160156 184.062698 12947.05957 185.070694 106265.523438 189.015594 61916.738281 228.062805 9952.820312 241.058304 11499.549805 255.073502 13189.780273 269.053101 89814.0 270.060913 247431.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938157 PEPMASS=313.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurprimidol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C(O)(C1=CC=C(OC(F)(F)F)C=C1)C1=CN=CN=C1 INCHI=InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 INCHIAUX=VEVZCONIUDBCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938157 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938157 SCANS=4376 52.917599 11785.490234 52.919498 12995.209961 54.033699 27798.810547 80.036797 37924.441406 81.044601 217598.75 107.060303 7106.120117 115.0541 10973.160156 130.065094 34184.320312 155.060394 6261.72998 157.076004 15646.94043 158.059906 10155.280273 173.070908 11739.540039 175.036407 17547.25 184.063004 13401.25 185.070908 114138.828125 189.015793 66002.796875 199.036499 15671.120117 201.066299 7900.899902 214.047394 43188.761719 241.058395 29243.400391 242.042297 18022.130859 269.053314 188654.109375 270.061096 39618.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013938158 PEPMASS=313.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurprimidol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C(O)(C1=CC=C(OC(F)(F)F)C=C1)C1=CN=CN=C1 INCHI=InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 INCHIAUX=VEVZCONIUDBCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938158 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938158 SCANS=4377 52.9188 18391.240234 54.0336 46717.210938 80.036598 40271.25 81.044403 195356.8125 95.028801 10644.240234 103.054001 8374.669922 113.039398 13559.509766 115.053902 15674.330078 123.035004 22033.410156 130.064804 59696.820312 146.059799 12025.919922 155.060196 18016.390625 157.075897 9910.94043 158.059906 16673.640625 173.070694 13685.05957 175.036407 13859.459961 183.055099 12161.530273 185.070801 47616.898438 189.015701 109128.171875 199.036301 47042.839844 214.047394 77304.226562 215.031204 13226.349609 241.058304 20198.050781 242.042297 44214.539062 269.053406 105565.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013938159 PEPMASS=313.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurprimidol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C(O)(C1=CC=C(OC(F)(F)F)C=C1)C1=CN=CN=C1 INCHI=InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 INCHIAUX=VEVZCONIUDBCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938159 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938159 SCANS=4378 52.917999 18287.839844 54.033401 48775.910156 75.0224 12105.049805 80.036301 27614.509766 81.044098 134306.265625 95.028503 29661.800781 103.053497 19421.859375 109.044296 9316.219727 113.038902 35535.96875 115.053398 13655.650391 117.056503 30267.970703 118.064201 10459.339844 123.0345 48126.960938 128.048706 18921.390625 130.064301 56741.390625 145.051407 15328.280273 146.059204 11055.400391 155.059494 18076.050781 158.059006 11922.860352 185.069901 11582.030273 187.035202 13633.320312 189.014694 153790.03125 199.035507 32455.410156 214.046005 53348.351562 215.029907 10060.519531 242.041 22570.089844 269.051697 15367.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013938160 PEPMASS=313.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flurprimidol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C(O)(C1=CC=C(OC(F)(F)F)C=C1)C1=CN=CN=C1 INCHI=InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 INCHIAUX=VEVZCONIUDBCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938160 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938160 SCANS=4379 54.033501 38552.261719 75.022499 46165.550781 80.036499 25645.140625 81.044296 172346.203125 95.028801 50073.5 103.053802 17863.710938 113.039299 51282.570312 117.056999 41897.441406 123.034897 59377.671875 130.064804 38730.269531 175.036194 14537.639648 185.070602 93428.539062 189.015594 120517.101562 199.036194 36642.0 214.047195 68478.8125 241.058105 31083.779297 242.042099 45127.808594 269.053192 229473.75 270.061005 257976.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013938161 PEPMASS=199.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=BMLIZLVNXIYGCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938161 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938161 SCANS=4380 44.0494 1924.390015 46.064899 905204.5 46.067299 31045.119141 46.068401 19489.240234 52.917599 9310.75 52.918701 8368.299805 52.9198 4263.560059 72.044098 2949428.75 72.051201 1244.27002 73.047501 4032.699951 126.010498 13260.679688 127.0196 1175.900024 154.005402 32415.599609 199.0634 3179798.0 200.066605 13900.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013938162 PEPMASS=199.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=BMLIZLVNXIYGCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938162 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938162 SCANS=4381 42.033798 3478.73999 44.049301 9816.179688 46.064999 1223190.0 46.067299 33225.75 46.068501 21127.560547 52.9179 5090.600098 52.9193 2571.610107 56.012901 7389.950195 71.893402 3455.47998 72.040199 726.140015 72.044197 3593602.75 72.195702 3292.350098 73.047501 5017.52002 98.999603 1466.180054 126.010399 195852.125 154.005402 90520.632812 199.0634 125985.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013938163 PEPMASS=199.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=BMLIZLVNXIYGCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938163 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938163 SCANS=4382 42.033699 25938.230469 44.049301 41307.859375 46.064999 451734.5625 56.012901 94182.578125 63.022701 20359.980469 72.044197 1727650.25 72.983704 90132.671875 74.0149 56233.871094 75.022697 79295.046875 90.033699 14476.830078 91.041397 15409.240234 98.999397 237786.03125 110.999496 16843.349609 126.010399 205382.90625 129.010101 14417.94043 139.0056 13073.179688 147.675903 14001.780273 END IONS BEGIN IONS TITLE=CCMSLIB00013938164 PEPMASS=199.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=BMLIZLVNXIYGCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938164 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938164 SCANS=4383 42.033699 7631.890137 44.0494 27007.800781 46.064999 970051.0 46.067402 20748.470703 46.068501 13022.379883 52.917702 7739.22998 52.918701 7638.640137 52.9198 4722.040039 56.013 24746.330078 71.892502 1881.310059 71.893997 893.280029 72.044197 3591491.5 72.196198 2913.47998 73.0476 4686.970215 90.033798 8102.049805 98.992699 889.859985 98.999603 42263.828125 110.999603 6625.709961 119.036598 1861.689941 126.010498 480417.53125 129.0103 5499.379883 139.005707 7554.899902 154.0056 31446.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013938165 PEPMASS=199.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=BMLIZLVNXIYGCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938165 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938165 SCANS=4384 42.033798 18885.140625 44.0494 51871.488281 46.064999 733025.4375 46.067299 16032.259766 46.068501 8396.900391 52.917702 9797.929688 52.919102 9866.519531 56.013 64122.699219 71.893799 2247.899902 72.044296 3057886.5 72.195297 2341.629883 72.983902 2116.100098 73.047699 3898.040039 75.022903 9422.950195 90.033798 24726.269531 91.041603 8346.080078 93.033501 2686.620117 98.999603 212804.265625 110.999603 25205.240234 119.036697 2630.939941 126.010597 421161.25 129.0103 20871.410156 139.005905 22446.730469 154.005707 4743.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013938166 PEPMASS=199.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=BMLIZLVNXIYGCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938166 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938166 SCANS=4385 42.033699 30586.890625 44.0494 68147.4375 46.064999 543600.625 46.067402 10007.910156 46.068501 4201.370117 52.917099 3933.199951 52.918098 6760.149902 52.9193 9499.530273 53.002201 2787.929932 56.012901 114635.921875 63.0229 4074.459961 72.044197 2227051.75 72.983803 21247.830078 73.0476 2858.139893 75.022797 51986.628906 84.983902 2453.51001 90.033699 29238.509766 91.041496 24345.460938 93.033401 3203.320068 98.999496 429053.875 110.999496 38596.828125 119.0364 2828.689941 126.010498 203913.765625 129.010193 29417.789062 139.005798 25673.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013938167 PEPMASS=199.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=BMLIZLVNXIYGCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938167 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938167 SCANS=4386 42.033699 36551.109375 44.049301 63261.839844 46.064999 376052.375 52.9188 15967.790039 56.012901 151111.28125 63.0228 13047.700195 72.044197 1365059.25 72.983704 78170.101562 74.0149 12493.330078 75.022697 120657.609375 84.983704 10313.240234 90.033699 21031.289062 91.041496 33610.839844 98.999496 497725.34375 110.999397 32107.410156 126.010399 64786.890625 129.010101 19767.439453 139.005798 18201.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013938168 PEPMASS=358.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadiargyl_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=NN(C(=O)O1)C1=C(Cl)C=C(Cl)C(OCC#C)=C1 INCHI=InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3 INCHIAUX=DVOODWOZJVJKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938168 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938168 SCANS=4387 52.917198 4136.049805 52.918499 18000.439453 52.919701 3749.860107 151.018707 2926.22998 184.978806 2493.879883 213.982193 3710.5 223.003296 38426.101562 229.977402 22494.769531 239.962204 5855.97998 257.972412 30675.980469 341.046387 122448.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938169 PEPMASS=358.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadiargyl_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=NN(C(=O)O1)C1=C(Cl)C=C(Cl)C(OCC#C)=C1 INCHI=InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3 INCHIAUX=DVOODWOZJVJKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938169 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938169 SCANS=4388 52.9175 5256.629883 52.918598 6570.680176 52.919701 4763.580078 57.069698 21040.390625 150.0103 8072.240234 151.018204 58043.179688 158.976196 15892.580078 167.013306 8437.870117 179.013107 6985.209961 183.980103 2893.340088 184.979004 5024.720215 185.986404 3808.0 188.034103 7930.910156 194.000504 3345.100098 195.008194 11022.519531 201.981705 2469.060059 213.982193 32467.230469 214.967407 2392.75 217.940994 10563.139648 221.995407 31321.769531 223.003098 93106.203125 223.025894 1890.880005 229.977005 48513.441406 239.961594 19169.580078 257.972412 13826.629883 341.045013 11304.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013938170 PEPMASS=358.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadiargyl_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=NN(C(=O)O1)C1=C(Cl)C=C(Cl)C(OCC#C)=C1 INCHI=InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3 INCHIAUX=DVOODWOZJVJKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938170 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938170 SCANS=4389 52.917198 4641.640137 52.918301 17279.539062 52.919701 6663.629883 57.069698 28793.109375 122.999496 14300.469727 150.010498 20337.349609 151.018402 108695.007812 158.976395 29219.960938 166.0056 9843.419922 167.013504 30825.699219 179.013306 11407.160156 183.979599 15753.44043 184.979904 5694.140137 185.9879 4448.200195 188.034607 19935.570312 194.000198 8291.679688 195.008301 20022.300781 213.982605 18985.009766 217.941803 5738.740234 221.995697 40936.800781 223.003296 37475.289062 229.978104 6715.5 239.961502 9674.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013938171 PEPMASS=358.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadiargyl_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=NN(C(=O)O1)C1=C(Cl)C=C(Cl)C(OCC#C)=C1 INCHI=InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3 INCHIAUX=DVOODWOZJVJKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938171 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938171 SCANS=4390 52.917099 5336.870117 52.918098 7677.200195 52.919498 14868.200195 57.069698 20690.390625 72.984001 3862.800049 104.0494 9775.280273 106.944801 5303.5 115.041397 4120.540039 116.0494 10685.110352 122.999496 40955.359375 124.007301 4831.370117 127.989899 7220.279785 132.044495 10589.209961 138.010406 11952.660156 139.989594 4840.470215 146.964203 5549.75 150.010696 14287.370117 151.018402 88490.648438 152.002106 5327.180176 155.984894 12926.769531 158.976303 29371.359375 166.0056 15724.200195 167.013397 34647.949219 183.979202 9784.179688 188.034698 14237.419922 195.007599 8078.959961 221.995499 30869.720703 223.003296 5396.180176 END IONS BEGIN IONS TITLE=CCMSLIB00013938172 PEPMASS=358.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadiargyl_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=NN(C(=O)O1)C1=C(Cl)C=C(Cl)C(OCC#C)=C1 INCHI=InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3 INCHIAUX=DVOODWOZJVJKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938172 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938172 SCANS=4391 52.917999 19693.099609 52.919998 8369.009766 53.002102 2575.080078 57.069698 13152.290039 72.983704 11391.660156 89.0383 23787.130859 98.998901 4127.330078 102.0336 3149.120117 104.049202 25277.410156 106.944901 10015.259766 111.994698 5087.290039 112.978699 4819.490234 114.033798 8661.660156 115.041496 8550.980469 116.049301 23457.630859 122.999397 49501.71875 124.007202 13023.519531 127.989502 7276.819824 132.044205 18849.519531 132.960403 6246.02002 133.955994 2972.0 138.0103 10986.900391 139.018005 4575.370117 146.963898 6758.939941 150.010101 7021.879883 151.018204 55669.359375 152.002304 4531.939941 154.662704 2459.879883 154.676697 2770.600098 155.984604 9398.94043 158.976303 13822.330078 166.005295 16889.289062 167.013 20288.939453 183.9729 1747.97998 188.033798 3101.030029 194.0009 2659.0 221.995193 15664.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013938173 PEPMASS=358.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadiargyl_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=NN(C(=O)O1)C1=C(Cl)C=C(Cl)C(OCC#C)=C1 INCHI=InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3 INCHIAUX=DVOODWOZJVJKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938173 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938173 SCANS=4392 52.9179 18188.75 52.919201 5187.160156 52.9203 7163.549805 57.069801 8413.509766 63.0229 2573.399902 72.983803 19019.789062 76.018204 5659.160156 84.983803 3230.810059 88.030602 2720.600098 89.038399 52497.070312 99.994598 5508.27002 102.033897 3205.439941 104.0494 28086.519531 106.944901 17443.099609 109.978996 4485.580078 111.994797 11939.759766 112.978897 9528.040039 114.033997 9971.330078 115.041397 10853.950195 116.0494 22256.949219 122.999603 43879.019531 123.995003 2441.949951 124.007599 7662.740234 127.989601 5872.970215 132.044403 15932.849609 132.960297 2282.050049 134.060104 4296.410156 138.010696 12066.519531 146.964005 2073.560059 150.011002 5185.259766 151.018494 19978.0 155.984604 6207.109863 156.960602 3981.23999 158.976807 4027.149902 166.005905 14009.0 167.013107 6544.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013938174 PEPMASS=358.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxadiargyl_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=NN(C(=O)O1)C1=C(Cl)C=C(Cl)C(OCC#C)=C1 INCHI=InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3 INCHIAUX=DVOODWOZJVJKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938174 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938174 SCANS=4393 57.069801 12134.799805 72.983803 10750.480469 76.018303 2601.840088 89.038498 27016.710938 102.033501 2365.889893 104.049599 13445.019531 106.944901 7132.25 112.9786 3124.879883 114.033798 8897.969727 115.041603 3841.040039 116.049301 8945.669922 122.999496 28831.730469 124.007301 3727.350098 132.044495 5839.129883 132.960907 2884.620117 138.010605 10719.589844 147.664993 14545.509766 147.6745 23392.800781 147.680801 3895.639893 147.695801 23323.730469 147.703796 13466.44043 147.707901 9384.660156 147.712601 3495.840088 150.010803 11616.160156 151.018402 64271.570312 152.002304 4173.5 155.984497 9628.370117 158.9767 17837.75 166.0056 14908.549805 167.013596 21773.339844 179.014008 5119.359863 183.979797 10944.070312 188.034805 13944.089844 194.000198 8864.320312 195.008606 14795.980469 202.954102 2927.689941 213.982498 11904.049805 217.941696 7438.620117 221.995697 47889.121094 223.003403 30115.830078 229.977097 9672.049805 239.962296 12626.80957 END IONS BEGIN IONS TITLE=CCMSLIB00013938175 PEPMASS=277.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate oxone sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O5PS2/c1-4-11-13(8,12-5-2)14-7-15(9,10)6-3/h4-7H2,1-3H3 INCHIAUX=IIMUEPCADBPEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938175 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938175 SCANS=4394 40.127602 337.859985 40.291302 375.170013 40.689098 501.720001 41.053299 485.119995 42.1525 365.670013 42.692299 358.579987 42.812801 372.48999 43.330799 439.859985 43.7981 363.679993 44.233601 422.630005 44.248901 370.920013 44.5107 407.029999 44.979301 448.160004 45.030701 418.01001 45.033501 10065.879883 45.233898 378.640015 45.744801 364.309998 45.8493 407.279999 46.895 365.170013 46.9949 8901.379883 47.0895 377.0 47.126801 448.730011 47.544601 406.450012 47.926601 325.820007 48.571499 413.140015 48.8452 457.640015 49.010799 1360.439941 50.201099 385.73999 50.939602 445.649994 51.3965 379.290009 51.682201 368.630005 51.858799 396.519989 52.786301 362.839996 52.823799 361.880005 52.839901 359.390015 52.917702 12048.280273 52.9193 13621.080078 52.9207 475.339996 53.822899 481.480011 54.235001 395.839996 54.6436 334.700012 55.216 394.720001 56.040401 365.880005 56.152401 390.779999 57.0177 380.799988 57.049 382.570007 57.5937 417.600006 58.9949 6694.100098 59.41 447.649994 59.635502 375.429993 59.6917 403.01001 59.7733 386.100006 60.1329 373.029999 60.7733 411.829987 61.7994 456.290009 62.444 394.98999 62.6861 394.220001 63.074902 437.130005 63.219501 366.609985 64.887802 430.190002 65.454102 363.209991 66.278 474.920013 66.392303 406.640015 68.854202 471.899994 70.712402 398.369995 70.848701 360.440002 71.211098 371.130005 71.508202 400.540009 72.858002 427.160004 75.021896 531.809998 75.026199 630697.4375 76.752899 482.269989 77.005501 39105.691406 77.796402 451.679993 78.003601 364.040009 78.3554 390.170013 79.650299 412.940002 80.324501 376.820007 81.981796 650.890015 82.110497 464.619995 82.737701 364.459991 83.4067 418.720001 84.071297 434.329987 85.167702 457.940002 86.822998 404.730011 89.737503 438.5 89.792397 407.070007 90.287102 493.820007 90.960503 373.640015 92.982597 59730.691406 93.072601 395.809998 93.966301 427.540009 94.079002 398.190002 94.590797 399.049988 95.0103 471.73999 95.016098 22515.320312 95.123199 440.570007 96.951302 450.339996 97.500099 392.519989 98.191399 386.809998 98.634804 360.570007 98.9841 645001.0 100.940201 391.130005 101.513397 358.850006 102.375397 369.839996 103.966499 375.540009 104.176804 431.029999 105.704903 389.470001 105.8265 402.450012 107.0429 410.579987 107.138603 456.140015 107.955002 409.98999 108.007301 390.980011 108.157204 804.789978 109.004898 22019.830078 109.012199 476.399994 110.648499 440.540009 111.302696 403.470001 111.911598 376.920013 112.4207 542.77002 113.587898 430.589996 113.971497 894.929993 114.697899 450.579987 114.961304 46094.238281 115.822601 430.410004 116.673203 405.029999 116.994698 14790.830078 117.162003 453.940002 117.322403 405.459991 117.638702 401.0 119.0121 446.880005 119.855698 406.320007 120.5811 413.049988 121.689903 406.98999 122.2966 407.380005 123.047501 22712.980469 124.561203 417.049988 126.961403 69015.898438 127.015503 778097.625 127.230904 377.820007 128.977005 655228.375 129.953094 422.73999 137.2827 471.26001 138.509094 531.099976 138.997406 3564.550049 141.706299 401.839996 142.179001 387.980011 142.992706 70405.140625 145.026306 3289.340088 146.987503 2264.949951 147.253799 403.329987 147.888596 407.329987 149.311401 543.119995 150.476501 481.559998 150.497498 435.059998 153.955704 393.899994 154.6642 507.070007 154.992706 248850.53125 155.046799 490663.0 156.972198 536.27002 157.008301 25679.980469 157.565598 442.769989 161.440903 416.660004 165.607605 377.130005 170.237 400.0 171.024002 154728.796875 171.037094 287.76001 171.199402 418.920013 172.098297 420.26001 174.229294 420.570007 174.401993 391.429993 174.982605 2702.439941 178.503906 388.230011 181.0979 384.179993 182.047104 438.049988 183.024094 301691.75 183.261307 425.609985 184.511993 484.630005 185.003494 6450.950195 187.485794 385.75 190.639603 384.809998 192.018402 434.559998 193.608093 423.420013 199.284607 392.899994 200.045502 468.730011 201.034698 12595.620117 203.014008 10425.519531 209.486603 430.589996 211.739197 442.359985 211.7883 366.690002 212.848007 379.910004 218.994904 512.179993 219.286194 381.549988 220.970398 52599.820312 230.990494 504.359985 231.045502 1795.589966 240.740295 397.73999 244.191299 442.040009 248.972702 808.719971 249.001801 126235.742188 249.029907 1550.849976 253.041 451.950012 253.617401 383.809998 262.168396 433.220001 262.994293 435.109985 268.299988 548.309998 275.35321 400.970001 277.033203 107479.34375 280.842804 435.26001 280.887909 436.829987 282.522705 488.670013 282.735809 425.529999 285.149689 402.040009 END IONS BEGIN IONS TITLE=CCMSLIB00013938176 PEPMASS=277.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate oxone sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O5PS2/c1-4-11-13(8,12-5-2)14-7-15(9,10)6-3/h4-7H2,1-3H3 INCHIAUX=IIMUEPCADBPEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938176 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938176 SCANS=4395 45.033298 68411.609375 46.994801 19091.720703 58.994801 23124.609375 75.0261 518457.3125 77.005302 94985.3125 92.982498 114619.46875 95.0159 78292.632812 96.9506 31943.019531 98.984001 1254765.875 109.004799 301876.78125 110.966301 147637.296875 114.961197 186377.234375 123.047401 22169.800781 126.961304 368444.65625 127.015404 291966.9375 128.976898 1205687.125 138.997696 16656.570312 142.992599 43474.261719 154.992706 187841.59375 155.046799 31256.009766 157.008408 13045.280273 171.0242 19354.929688 183.0242 18749.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013938177 PEPMASS=277.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate oxone sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O5PS2/c1-4-11-13(8,12-5-2)14-7-15(9,10)6-3/h4-7H2,1-3H3 INCHIAUX=IIMUEPCADBPEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938177 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938177 SCANS=4396 45.033298 95712.359375 46.994801 55351.910156 58.994801 35678.460938 75.0261 279504.53125 77.005302 93289.257812 92.982498 68212.28125 95.0159 114139.273438 96.9506 98494.390625 98.984001 1403318.0 109.004799 629215.1875 110.966301 135120.453125 114.961197 439095.375 126.961197 370509.96875 127.015297 31319.720703 128.976898 1113678.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938178 PEPMASS=277.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate oxone sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O5PS2/c1-4-11-13(8,12-5-2)14-7-15(9,10)6-3/h4-7H2,1-3H3 INCHIAUX=IIMUEPCADBPEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938178 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938178 SCANS=4397 41.038399 2848.679932 44.979198 24154.339844 45.033298 83826.046875 46.968102 1796.540039 46.994801 135096.75 46.9972 2456.169922 49.010502 6202.839844 52.917599 12054.410156 52.919399 13840.269531 58.994801 46444.050781 60.002701 951.5 64.9785 45867.738281 66.984596 12091.049805 75.0261 152592.546875 77.0009 2502.939941 77.005302 84006.382812 80.968803 867.659973 80.973396 46724.371094 81.981499 981.02002 90.994202 16664.439453 92.982498 25146.740234 95.0159 99178.796875 96.943604 1353.25 96.9506 161074.796875 98.984001 1600536.75 98.9907 1196.859985 99.228203 1126.550049 100.988503 900.789978 109.004799 545488.25 109.0121 3070.23999 110.958099 3035.350098 110.966301 92229.34375 113.9533 6159.75 114.961197 593472.625 126.950996 1539.469971 126.961197 157454.640625 128.976898 769922.375 154.677307 995.340027 END IONS BEGIN IONS TITLE=CCMSLIB00013938179 PEPMASS=277.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate oxone sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O5PS2/c1-4-11-13(8,12-5-2)14-7-15(9,10)6-3/h4-7H2,1-3H3 INCHIAUX=IIMUEPCADBPEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938179 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938179 SCANS=4398 44.979198 52467.789062 45.033298 61958.800781 46.994801 218492.234375 52.9188 11893.80957 58.994801 50772.140625 64.9785 92815.90625 66.984596 20802.289062 75.0261 78426.429688 77.005302 57428.570312 80.973396 61554.46875 90.994202 13330.009766 95.0159 53589.398438 96.9506 179029.9375 98.984001 1718436.125 109.0047 363362.21875 110.966301 48169.371094 114.961197 576368.0 126.961197 41812.261719 128.976898 389871.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013938180 PEPMASS=277.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate oxone sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O5PS2/c1-4-11-13(8,12-5-2)14-7-15(9,10)6-3/h4-7H2,1-3H3 INCHIAUX=IIMUEPCADBPEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938180 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938180 SCANS=4399 44.979099 80060.539062 45.033298 46318.800781 46.994801 247272.296875 58.994701 46850.261719 64.978401 137532.546875 75.026001 35778.0 77.005302 33738.050781 80.973297 71959.09375 96.9505 156142.484375 98.983902 1696704.0 109.0047 213125.4375 114.961098 480130.75 128.976807 146635.875 END IONS BEGIN IONS TITLE=CCMSLIB00013938181 PEPMASS=277.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phorate oxone sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O5PS2/c1-4-11-13(8,12-5-2)14-7-15(9,10)6-3/h4-7H2,1-3H3 INCHIAUX=IIMUEPCADBPEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938181 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938181 SCANS=4400 46.968102 30228.119141 46.9949 153838.359375 58.9949 43987.960938 62.963001 71498.546875 64.9786 116156.3125 75.026199 123925.953125 77.005501 58048.449219 80.973602 80316.0 95.016197 65468.921875 96.950798 102863.273438 98.9842 1726915.5 109.004997 393136.84375 114.961403 526026.0 126.961502 139697.640625 128.977097 636988.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938182 PEPMASS=427.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutianil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC=C1N1CCS\C1=C(/SC1=C(F)C=CC(=C1)C(F)(F)F)C#N INCHI=InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17- INCHIAUX=KGXUEPOHGFWQKF-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938182 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938182 SCANS=4401 40.253601 726.630005 46.103401 683.25 52.917702 22781.679688 52.919601 19164.0 56.821098 658.599976 57.334702 726.380005 70.072304 855.299988 78.044601 844.830017 82.895897 886.030029 84.556396 714.359985 98.3563 764.289978 123.996002 749.780029 145.846893 850.469971 154.662399 1604.97998 154.677795 1945.75 158.503098 880.51001 168.986603 709.950012 181.532501 857.590027 183.441803 682.619995 187.234406 697.380005 192.047699 577164.3125 193.050903 1410.050049 194.623795 777.890015 201.048004 41384.820312 232.066498 86707.0625 324.6987 597.280029 353.664215 687.169983 383.854706 587.530029 407.046204 1304.569946 427.055695 242797.578125 428.065491 692.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013938183 PEPMASS=427.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutianil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC=C1N1CCS\C1=C(/SC1=C(F)C=CC(=C1)C(F)(F)F)C#N INCHI=InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17- INCHIAUX=KGXUEPOHGFWQKF-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938183 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938183 SCANS=4402 52.916698 2923.679932 52.918499 7813.549805 52.920101 3277.139893 132.044601 1847.97998 146.060104 2527.169922 150.037292 1964.310059 154.662903 2847.790039 154.677597 2373.040039 172.063202 1678.609985 176.052597 1015.719971 191.390503 706.799988 192.047699 1638812.375 192.708603 916.23999 193.050797 9536.44043 201.048203 226707.0 202.050903 1012.859985 217.043198 12400.009766 231.059296 1807.040039 232.066605 26275.179688 249.015305 30646.730469 264.039215 2649.169922 407.051208 853.190002 411.025208 21495.410156 412.032806 7577.740234 427.056213 22007.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938184 PEPMASS=427.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutianil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC=C1N1CCS\C1=C(/SC1=C(F)C=CC(=C1)C(F)(F)F)C#N INCHI=InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17- INCHIAUX=KGXUEPOHGFWQKF-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938184 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938184 SCANS=4403 52.917301 8929.049805 52.9184 10950.719727 52.919701 10876.69043 101.029297 3477.570068 105.033401 1031.310059 108.044296 1159.709961 132.044403 82597.609375 132.0811 1726.050049 133.052307 5226.439941 146.059998 36938.980469 150.037506 2942.840088 154.662704 2104.51001 154.677597 2169.600098 155.060593 1414.040039 158.060303 3294.949951 159.055099 3224.459961 159.068298 1557.310059 164.016602 7446.240234 164.052902 2838.709961 172.063293 4031.409912 173.016907 17486.699219 173.070801 2631.129883 176.052902 4637.609863 191.390701 860.460022 192.047806 1528794.125 193.050903 8914.75 200.016403 3164.469971 201.048203 334549.875 202.052094 1003.789978 205.055695 1010.72998 208.012802 1132.189941 216.035294 3698.77002 217.043198 22287.349609 221.020203 875.429993 222.999603 2574.719971 231.058807 4795.129883 232.066299 4380.47998 248.007401 2912.330078 249.015305 58316.769531 264.038696 8628.0 353.036591 2499.679932 411.024292 31866.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013938185 PEPMASS=427.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutianil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC=C1N1CCS\C1=C(/SC1=C(F)C=CC(=C1)C(F)(F)F)C#N INCHI=InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17- INCHIAUX=KGXUEPOHGFWQKF-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938185 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938185 SCANS=4404 52.917198 7054.759766 52.918301 14921.120117 52.919701 9884.519531 60.0028 1694.319946 61.010502 3355.350098 77.038597 1792.969971 80.0494 2054.25 85.010597 6794.220215 91.054199 1877.569946 98.005898 3458.800049 99.013702 3150.959961 101.029297 3425.139893 104.0494 8213.719727 105.033401 2520.120117 106.065102 5437.060059 108.044403 7701.580078 117.057404 4398.959961 118.065102 3714.850098 120.044403 5657.660156 130.065094 5925.77002 131.0728 3330.820068 132.044403 421490.78125 133.052094 29249.060547 134.059906 1714.880005 135.026199 2946.389893 136.021698 3229.5 142.052597 3024.77002 145.0522 2259.209961 146.059998 168797.25 149.0056 2291.73999 149.029297 3235.959961 150.037399 3441.649902 154.662796 2366.02002 155.060394 21414.380859 158.060196 11421.570312 159.054993 6962.140137 159.0681 12376.669922 164.016495 40389.109375 164.052795 16306.450195 168.068207 8939.80957 172.063004 4439.799805 173.016907 124132.171875 174.037399 4091.810059 176.052902 5679.299805 177.024704 1785.560059 185.070801 1805.73999 192.047806 968944.8125 193.050903 4955.120117 200.016602 7650.509766 201.048203 274953.0 203.027603 1577.300049 208.012405 10535.55957 215.027603 1576.369995 216.035294 27534.279297 217.043106 19604.199219 222.999695 11185.099609 231.058701 3561.439941 246.999802 10014.019531 248.007507 71023.023438 249.015198 45114.28125 264.039093 3671.090088 313.024689 3862.379883 333.030487 4867.089844 411.024597 16743.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938186 PEPMASS=427.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutianil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC=C1N1CCS\C1=C(/SC1=C(F)C=CC(=C1)C(F)(F)F)C#N INCHI=InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17- INCHIAUX=KGXUEPOHGFWQKF-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938186 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938186 SCANS=4405 52.917599 14719.610352 52.9189 8255.429688 52.919998 9402.75 58.9949 6456.700195 60.0028 5319.149902 61.010502 6640.060059 77.038498 10355.049805 80.049301 6559.509766 85.010498 11045.540039 91.0541 19052.460938 95.049004 10787.240234 98.005798 22091.029297 99.013603 26534.75 104.0494 49282.75 105.033401 4794.720215 106.065002 17446.759766 108.044296 6739.609863 117.057297 11111.94043 118.041298 6190.910156 118.065102 11165.219727 120.044296 20876.570312 129.0448 18225.849609 130.065094 15911.400391 131.072906 6183.140137 132.044403 688483.875 133.052094 50294.089844 134.060104 5291.160156 135.026306 4840.77002 136.021606 6894.47998 142.052597 12576.870117 146.005905 7094.419922 146.059998 275314.90625 148.0215 4613.370117 149.029297 6656.600098 155.060394 66787.132812 158.060196 13927.929688 159.054901 7037.379883 159.0681 19910.519531 164.016495 53174.121094 164.052795 18807.369141 168.068207 28359.449219 173.0168 230791.671875 174.037292 9071.040039 176.052795 5649.830078 188.040207 7170.279785 189.024399 16249.139648 192.047699 369331.125 200.016495 7226.879883 201.048203 124987.476562 203.027405 8929.280273 204.035095 6487.160156 208.012207 8582.469727 215.027496 15705.55957 216.035294 47162.671875 217.042999 15108.019531 222.999603 11078.780273 246.999695 12146.070312 248.007507 150463.28125 249.014893 18005.089844 313.024414 4790.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013938187 PEPMASS=427.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flutianil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC=C1N1CCS\C1=C(/SC1=C(F)C=CC(=C1)C(F)(F)F)C#N INCHI=InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17- INCHIAUX=KGXUEPOHGFWQKF-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938187 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938187 SCANS=4406 52.917999 16268.049805 52.919601 13442.169922 58.9949 12287.730469 60.002701 9826.700195 61.010502 9237.219727 65.038498 17813.529297 77.038498 33582.519531 85.010498 11758.44043 91.0541 57894.671875 93.033401 9266.599609 95.049004 34646.960938 98.005798 66986.273438 99.013603 76225.40625 104.0494 139687.234375 105.033401 9079.620117 105.044701 8893.150391 105.057297 11028.620117 106.065102 23665.009766 116.0495 9714.55957 117.057297 20437.949219 118.041199 17357.730469 118.065102 19907.519531 120.044403 47437.199219 128.0495 12976.929688 129.044693 70859.429688 130.039993 10613.480469 130.065094 26866.419922 132.044403 640981.0 133.052094 53218.738281 136.021606 11554.200195 142.052597 24319.029297 146.005997 30613.859375 146.059998 257176.6875 148.021606 8040.629883 155.060394 100155.3125 158.060303 11320.19043 159.0681 15308.549805 164.016602 39112.199219 164.052902 13164.730469 168.068207 39291.300781 173.016907 208443.328125 174.037399 10135.929688 179.027496 9305.889648 187.032593 12258.389648 188.040298 18779.179688 189.024399 30092.699219 192.047806 97787.0625 201.048203 36077.449219 203.027405 17076.990234 204.035294 19821.080078 215.027496 26632.279297 216.035294 32062.369141 217.043106 9172.669922 248.007599 81778.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013938188 PEPMASS=427.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flutianil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC=C1N1CCS\C1=C(/SC1=C(F)C=CC(=C1)C(F)(F)F)C#N INCHI=InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17- INCHIAUX=KGXUEPOHGFWQKF-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938188 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938188 SCANS=4407 77.038399 35764.019531 91.0541 39128.761719 98.005798 34926.640625 99.013603 37683.21875 104.0494 87307.078125 120.044296 29313.140625 129.044693 56947.039062 132.044296 384381.65625 133.052094 30964.580078 146.005905 29419.890625 146.059998 168305.796875 155.060394 63574.300781 164.016403 32594.480469 173.0168 147902.125 192.047699 1231424.75 201.048096 301502.21875 216.035202 44311.378906 217.043106 35903.261719 246.999603 28844.849609 248.007401 192600.125 249.015106 105397.757812 333.030609 27619.609375 411.024414 437163.75 427.055511 29639.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013938189 PEPMASS=272.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosphamidon N-desethyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C8H15ClNO5P/c1-5-10-8(11)7(9)6(2)15-16(12,13-3)14-4/h5H2,1-4H3,(H,10,11) INCHIAUX=IWYQSQKKOOZLFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938189 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938189 SCANS=4408 42.033699 5788.839844 43.017799 9469.530273 44.012901 37873.28125 44.049301 37336.421875 46.064999 4026.97998 52.918301 4261.600098 55.0177 4691.180176 55.054001 12975.120117 65.038399 23711.570312 67.041496 3871.51001 67.054001 23537.390625 72.044197 33529.589844 72.983704 34333.929688 74.999397 128460.382812 75.994698 11381.549805 82.028503 96124.3125 82.064903 95474.226562 83.0364 12449.219727 88.9786 13400.599609 90.0103 123429.109375 91.030701 17121.970703 92.049301 10008.209961 99.994598 6659.180176 100.978699 24380.849609 101.015099 36540.269531 102.994301 284451.6875 103.030701 7555.470215 104.026001 14160.280273 109.004898 4821.410156 110.059898 226205.421875 111.067703 17895.970703 118.005302 900594.0625 118.041702 214576.65625 127.015404 2134128.0 128.026001 28406.609375 129.010101 23792.660156 146.036697 996147.625 165.031296 5406.040039 201.007904 13276.94043 226.987396 5733.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013938190 PEPMASS=272.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosphamidon N-desethyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C8H15ClNO5P/c1-5-10-8(11)7(9)6(2)15-16(12,13-3)14-4/h5H2,1-4H3,(H,10,11) INCHIAUX=IWYQSQKKOOZLFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938190 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938190 SCANS=4409 40.046299 596.440002 42.331402 607.830017 42.722099 1032.089966 42.8964 1170.859985 43.059399 552.950012 43.654301 616.409973 44.0131 15005.089844 44.0494 59589.421875 44.480801 738.72998 46.064999 12268.299805 46.074501 553.890015 46.485298 507.920013 47.3265 1203.47998 47.3372 921.890015 47.547901 800.539978 47.768799 591.570007 48.369999 1259.030029 48.6502 793.630005 50.316601 588.51001 50.5695 621.799988 51.2495 547.840027 51.389702 511.690002 51.456402 1165.670044 52.916901 1755.01001 52.9175 5216.890137 52.918098 8911.679688 52.918999 14718.30957 52.919899 2237.669922 53.3228 526.640015 54.033699 482.829987 54.324699 773.109985 55.241699 561.409973 56.1064 584.059998 57.889 1214.469971 58.827499 570.679993 59.1861 639.719971 60.007702 1237.73999 60.514599 562.919983 60.618 585.530029 60.934299 842.919983 61.229198 1136.98999 61.800098 533.549988 62.5056 527.219971 64.559097 1265.300049 65.038399 9044.719727 66.170097 518.039978 67.0541 23250.759766 67.848602 534.440002 68.955498 800.75 69.3545 611.22998 69.388901 668.840027 70.355499 594.549988 72.044403 28121.619141 72.9841 4517.879883 73.656197 549.549988 74.887703 579.090027 74.999496 78642.828125 75.4795 618.869995 77.601303 616.929993 78.994598 532.280029 79.441101 568.5 81.595703 564.5 82.0158 571.039978 82.028603 42440.109375 82.065002 87949.953125 84.993202 636.049988 85.242104 1541.02002 86.871399 536.799988 87.971802 612.580017 87.995201 614.390015 88.888298 1283.380005 88.978699 10215.120117 89.187897 947.559998 89.578697 1467.939941 90.010498 51170.148438 90.423599 1271.069946 90.757599 554.380005 91.031197 2886.189941 91.219101 653.309998 91.338699 664.309998 92.001801 996.630005 94.505997 1397.969971 97.048103 631.02002 98.730202 651.070007 99.708 530.679993 99.994499 814.799988 100.329697 543.799988 100.979103 12749.179688 101.015198 37051.160156 101.400497 575.799988 102.293098 694.119995 102.987198 2510.439941 102.9944 392721.53125 103.0019 1960.640015 103.0308 22153.300781 104.026199 4144.859863 106.996201 650.380005 110.059998 506892.875 111.0681 5153.72998 112.762703 667.960022 117.996201 2849.790039 118.005402 560445.75 118.034203 1483.839966 118.041801 170675.015625 118.353996 606.77002 123.463898 646.590027 123.970802 627.940002 126.937698 632.890015 127.015503 4780346.0 128.026199 50555.710938 129.010193 59782.03125 140.010193 1412.859985 141.677902 606.049988 145.026199 5756.25 145.197495 733.710022 146.036804 7837069.5 146.478607 719.72998 149.7659 871.570007 154.6763 1296.949951 155.005005 567.619995 165.031601 21123.199219 173.182007 674.590027 174.415894 1336.140015 175.920105 634.590027 184.963806 600.179993 194.054901 558.140015 195.687302 1253.849976 198.032898 1174.880005 198.191696 668.549988 198.992294 1299.540039 200.987198 980.080017 201.008102 464463.0625 203.208603 1130.439941 204.774002 1305.51001 209.999603 655.98999 212.930298 1154.589966 213.838196 624.840027 217.235901 638.72998 220.025208 719.119995 226.987503 790163.6875 227.012405 964.51001 231.943695 1460.329956 232.394104 656.710022 240.909607 1238.699951 261.586304 640.25 262.187103 672.76001 272.045593 24487.25 280.114685 1325.26001 END IONS BEGIN IONS TITLE=CCMSLIB00013938191 PEPMASS=272.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosphamidon N-desethyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C8H15ClNO5P/c1-5-10-8(11)7(9)6(2)15-16(12,13-3)14-4/h5H2,1-4H3,(H,10,11) INCHIAUX=IWYQSQKKOOZLFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938191 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938191 SCANS=4410 41.038502 2288.030029 41.597301 470.420013 41.7533 604.969971 42.033699 28945.140625 42.035599 989.640015 42.293598 518.799988 42.338501 484.019989 43.0177 77966.25 43.5984 546.859985 43.7285 483.269989 44.013 217181.96875 44.049301 71000.328125 44.051201 555.820007 44.660702 496.399994 45.396301 499.619995 46.065102 8012.370117 46.4533 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25432.230469 91.025597 1812.800049 91.0308 75491.0 92.0494 24629.080078 93.033501 2011.939941 93.057297 3539.120117 93.223198 747.5 93.660797 495.559998 94.050301 507.480011 95.1689 642.169983 95.186401 565.190002 96.044296 30545.699219 96.462097 656.359985 98.493797 535.820007 99.258598 542.52002 99.994797 46639.339844 100.000298 436.209991 100.978798 52375.210938 101.015198 73964.976562 101.021599 2029.219971 101.145103 531.22998 102.011398 616.289978 102.5103 570.409973 102.987 1321.449951 102.994499 490428.625 103.0308 4471.47998 103.570297 568.25 104.0261 51689.199219 104.032204 596.840027 107.325798 594.5 107.777 513.650024 107.938904 665.830017 109.004997 19445.990234 110.059998 266156.03125 111.067902 55578.03125 111.231201 581.76001 111.378304 558.549988 112.999802 77970.3125 115.245003 573.849976 116.997299 608.460022 117.995697 731.530029 118.005402 1267750.5 118.041801 458833.53125 118.050697 4171.350098 118.756104 582.960022 119.192902 694.460022 119.383797 536.049988 122.415703 512.039978 123.0131 648.719971 125.8237 736.869995 126.662498 2530.409912 127.015503 5003913.0 127.295799 525.210022 127.370598 1271.699951 128.0177 559.590027 128.026093 51454.871094 128.335693 681.25 128.588303 556.690002 129.010193 21779.179688 129.573502 567.72998 132.844101 579.52002 142.699097 585.349976 146.036804 341024.40625 151.051697 538.75 151.603394 585.299988 151.894196 495.190002 154.663406 668.830017 155.878998 544.380005 162.048004 565.059998 162.2547 559.840027 165.994797 548.940002 169.247299 627.099976 171.474899 653.97998 172.458099 652.72998 174.287399 690.73999 178.765594 571.390015 182.236801 544.669983 189.280106 626.469971 193.380493 621.859985 193.764008 535.090027 198.555298 678.400024 200.604095 536.369995 204.4702 507.839996 206.7892 584.289978 210.887802 538.539978 213.664703 668.900024 219.548798 574.359985 226.254395 528.789978 231.273895 530.359985 244.038498 547.049988 246.579498 589.549988 247.935806 588.97998 248.348404 507.410004 249.771103 672.030029 253.950806 610.530029 260.497894 548.049988 262.089691 554.929993 263.866302 554.640015 275.746185 518.619995 END IONS BEGIN IONS TITLE=CCMSLIB00013938192 PEPMASS=272.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosphamidon N-desethyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C8H15ClNO5P/c1-5-10-8(11)7(9)6(2)15-16(12,13-3)14-4/h5H2,1-4H3,(H,10,11) INCHIAUX=IWYQSQKKOOZLFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938192 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938192 SCANS=4411 40.330601 613.679993 40.7575 563.919983 41.038502 6405.350098 41.6539 621.840027 42.033699 39247.28125 42.783699 578.72998 43.0177 187824.90625 43.019901 2205.330078 43.0756 828.099976 43.138 610.969971 43.362499 570.169983 43.414398 631.48999 44.010899 1659.280029 44.013 350669.875 44.015202 2582.919922 44.0494 56013.429688 44.789799 683.719971 45.0453 672.960022 45.119598 578.419983 45.255699 623.650024 45.391998 597.530029 46.064999 3954.050049 46.9683 2165.850098 47.049 2740.689941 47.4589 698.109985 47.746799 632.169983 47.758099 637.049988 48.569698 634.900024 48.983799 46315.980469 48.985901 587.200012 50.489498 555.690002 50.650398 652.859985 50.697601 642.880005 51.629501 600.440002 52.2397 689.219971 52.322601 686.280029 52.916901 3077.02002 52.9184 10611.179688 52.919201 10988.580078 54.031101 891.23999 54.033699 124892.007812 54.0364 847.190002 54.465199 701.280029 55.015202 1687.219971 55.0177 127773.828125 55.0541 122092.53125 55.390598 733.780029 56.0494 6888.620117 59.790798 590.070007 60.983799 28141.050781 61.360298 820.570007 61.3997 620.679993 61.902599 710.72998 62.9963 1416.23999 62.999401 81998.492188 63.5285 682.330017 63.615601 683.799988 63.994598 706.669983 64.416298 679.869995 64.822304 662.98999 64.978798 685.440002 65.035004 2000.73999 65.038399 172560.703125 65.042397 937.039978 65.463097 607.469971 66.046204 4907.549805 66.359596 598.77002 67.038002 695.359985 67.041496 74993.0625 67.0541 39113.550781 67.2118 653.969971 68.049301 7583.810059 68.910698 610.48999 70.557701 634.840027 70.682404 604.01001 72.040802 593.150024 72.044197 56337.539062 72.262802 651.880005 72.979897 1664.160034 72.983803 443725.78125 74.995499 778.23999 74.999496 749340.75 75.9907 1793.689941 75.994698 168663.984375 77.002602 634.340027 78.9506 750.820007 78.989403 1067.459961 78.994202 70128.78125 80.049301 21520.720703 80.880096 736.820007 81.057098 699.340027 81.700104 610.599976 81.866798 676.950012 82.028603 465158.9375 82.065002 211802.53125 82.070702 1788.810059 83.012703 1692.160034 83.031403 818.530029 83.0364 271799.1875 83.042099 857.179993 83.048698 715.840027 83.0728 13573.709961 86.999199 827.47998 87.767502 831.450012 88.401703 633.75 88.5103 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3568.659912 126.662201 1833.900024 127.015503 4680516.0 127.370201 2611.290039 128.026199 33291.589844 129.009201 912.710022 130.807602 897.26001 137.081802 700.460022 141.750504 668.320007 141.755493 631.049988 142.720901 750.659973 145.026596 805.02002 145.344101 677.570007 146.025208 687.070007 146.036896 40680.511719 148.409302 638.169983 148.742493 688.409973 152.685593 802.820007 154.664597 1495.75 159.770706 682.900024 165.651794 658.159973 171.563599 679.179993 178.719803 757.27002 196.642197 716.719971 219.044693 773.219971 220.885895 792.590027 221.150208 756.159973 223.892105 793.030029 227.237793 681.950012 236.798996 729.48999 242.415802 745.530029 245.9729 726.530029 248.117401 709.559998 250.362701 745.960022 254.844696 679.929993 255.984604 662.669983 275.330292 698.820007 278.964996 646.859985 END IONS BEGIN IONS TITLE=CCMSLIB00013938193 PEPMASS=272.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosphamidon N-desethyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C8H15ClNO5P/c1-5-10-8(11)7(9)6(2)15-16(12,13-3)14-4/h5H2,1-4H3,(H,10,11) INCHIAUX=IWYQSQKKOOZLFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938193 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938193 SCANS=4412 41.038502 8152.040039 41.113499 559.419983 41.298401 602.210022 41.799 752.070007 41.882599 630.909973 42.033699 32476.140625 42.7075 632.049988 43.0177 230916.046875 43.019901 1130.75 43.072601 629.150024 43.246498 633.219971 43.831299 700.880005 44.013 413031.96875 44.015202 2266.899902 44.0494 43503.738281 44.360401 565.169983 45.4011 601.030029 45.576099 618.76001 46.065102 881.309998 46.107201 707.090027 46.1992 762.049988 46.968102 20125.259766 47.013401 659.909973 47.049099 5844.52002 48.260502 683.25 48.983799 106224.25 48.986099 1612.72998 49.277 618.190002 50.8517 694.429993 51.334301 631.789978 51.666901 631.890015 51.7118 759.690002 52.097198 671.559998 52.2243 635.049988 52.917301 2159.550049 52.918098 4889.439941 52.918701 6898.410156 52.919201 7750.560059 52.9198 2021.920044 53.002102 819.26001 53.0135 672.450012 53.038601 2381.100098 53.321999 617.359985 53.904999 600.330017 54.033699 226154.9375 54.036301 613.98999 54.2141 600.119995 55.0177 157116.359375 55.041599 7837.470215 55.0541 89827.15625 56.0494 6169.549805 56.395802 657.429993 56.878201 702.0 57.294102 637.890015 57.355099 586.359985 57.615002 754.429993 58.064899 834.690002 58.744598 606.77002 59.5201 686.580017 60.569199 702.22998 60.983799 26291.169922 61.9119 651.669983 62.999401 126240.617188 63.002998 1044.170044 63.409801 692.650024 63.994701 3898.219971 64.9786 14949.599609 65.038399 153594.578125 65.042397 1828.599976 66.046204 10027.660156 66.848198 616.820007 67.041496 83436.109375 67.044899 713.469971 67.0541 17961.419922 68.0494 9332.139648 69.033203 697.25 70.473701 695.659973 72.044197 23082.339844 72.979698 1998.619995 72.983803 537301.125 74.559196 587.109985 74.999397 554070.375 75.665703 581.809998 75.9907 1852.0 75.994698 179198.890625 75.999496 1018.130005 78.367699 742.52002 78.736 636.76001 78.9897 3382.790039 78.994202 179898.046875 78.999199 1885.420044 79.865097 719.530029 80.049301 15159.990234 80.204803 655.590027 81.791 777.690002 82.023598 3188.129883 82.028603 283156.5 82.034103 918.929993 82.060303 1589.680054 82.065002 102353.179688 82.070099 965.51001 83.012199 684.73999 83.031502 3634.5 83.0364 288305.90625 83.042198 1300.439941 83.0728 8188.52002 83.609497 763.820007 86.435699 587.869995 88.978996 3945.26001 90.004898 807.169983 90.010399 987977.1875 90.9944 41470.101562 91.030899 17844.730469 91.548897 627.159973 92.0495 10401.290039 93.057198 7425.689941 94.817101 602.679993 94.989098 6560.220215 96.044296 59548.71875 96.419403 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167.4758 873.159973 177.172195 602.169983 178.704102 615.77002 180.328201 700.349976 186.6073 720.450012 187.069702 655.789978 192.444702 659.109985 192.718002 769.570007 196.627808 836.119995 198.886795 671.070007 209.568405 614.76001 213.454605 755.070007 213.673904 622.599976 215.107498 646.929993 220.927704 706.859985 223.128906 643.719971 231.153198 661.429993 233.411301 658.900024 249.390701 710.5 250.766495 617.159973 254.087097 699.98999 256.471893 705.830017 266.930603 631.419983 268.532013 716.820007 275.760193 698.320007 END IONS BEGIN IONS TITLE=CCMSLIB00013938194 PEPMASS=272.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosphamidon N-desethyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C8H15ClNO5P/c1-5-10-8(11)7(9)6(2)15-16(12,13-3)14-4/h5H2,1-4H3,(H,10,11) INCHIAUX=IWYQSQKKOOZLFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938194 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938194 SCANS=4413 40.262699 611.640015 40.383099 500.529999 41.025902 614.320007 41.038502 5352.660156 42.033699 25902.0 42.0354 638.849976 42.675201 586.289978 42.754799 487.26001 43.0158 1213.839966 43.0177 210198.21875 43.019501 688.710022 43.083 628.840027 43.801601 538.73999 44.011002 2156.659912 44.013 400005.25 44.049301 29733.390625 44.089699 588.52002 45.236099 537.23999 45.423801 578.609985 45.902901 586.820007 46.285999 663.640015 46.968102 37970.460938 47.049099 4668.060059 47.433399 650.119995 48.3083 516.200012 48.614101 660.289978 48.6217 578.700012 48.983799 165756.53125 48.986301 561.539978 49.399799 545.469971 50.685299 561.710022 51.023201 731.429993 51.0452 674.419983 51.673401 543.340027 51.867298 525.48999 52.816799 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72.983803 515920.0625 72.988503 2984.409912 73.434196 606.530029 74.117996 638.25 74.288696 711.039978 74.995499 660.940002 74.999397 300679.75 75.004303 652.359985 75.990601 773.299988 75.994698 140590.21875 75.999496 523.210022 77.166298 601.559998 77.228401 627.26001 78.989601 738.140015 78.994202 225753.21875 80.0494 8529.290039 80.183098 577.429993 81.238197 592.349976 82.023499 642.789978 82.028603 126603.5 82.033997 769.5 82.065002 37779.121094 83.031303 1137.060059 83.0364 220033.625 83.0728 1647.390015 84.871002 660.580017 85.8218 630.940002 89.406197 585.219971 90.004799 1760.27002 90.010399 546661.0625 90.9944 23954.380859 91.030502 647.280029 92.0494 3103.77002 93.057297 2966.870117 94.989403 5926.350098 96.044197 43572.828125 96.301498 624.799988 97.004799 15877.580078 98.277199 610.630005 98.9842 11091.790039 99.994698 23789.970703 102.994301 4952.859863 103.750603 580.299988 104.0261 2443.159912 105.675697 613.849976 107.0755 618.73999 109.005096 16078.570312 109.839203 618.349976 110.059998 16066.19043 110.187202 619.140015 111.2118 619.840027 112.990997 1297.51001 112.999802 715032.625 114.733299 611.059998 116.997101 1371.449951 117.830597 649.469971 117.995399 646.830017 118.005402 43750.761719 118.041901 6100.870117 120.8321 672.140015 122.9935 620.380005 125.910599 666.5 126.391403 713.929993 127.015503 1417183.5 128.026505 2194.429932 132.368301 598.0 134.158905 698.140015 143.778 621.609985 144.406006 679.77002 145.142502 592.099976 150.479599 651.669983 153.601593 619.26001 154.664307 725.140015 154.676895 719.289978 161.828506 713.679993 163.2845 592.419983 165.222397 668.940002 172.410294 637.02002 173.100693 650.440002 177.402298 612.280029 179.652405 677.549988 188.277206 656.97998 190.612 744.340027 199.148499 621.030029 201.110107 679.340027 204.610306 733.619995 208.1716 595.099976 231.314697 738.52002 237.519104 596.640015 244.937393 802.159973 249.093903 559.630005 250.352295 637.950012 263.298401 733.880005 275.967194 598.26001 277.079498 602.150024 END IONS BEGIN IONS TITLE=CCMSLIB00013938195 PEPMASS=272.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phosphamidon N-desethyl_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C8H15ClNO5P/c1-5-10-8(11)7(9)6(2)15-16(12,13-3)14-4/h5H2,1-4H3,(H,10,11) INCHIAUX=IWYQSQKKOOZLFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938195 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938195 SCANS=4414 46.064899 981.22998 46.257702 644.869995 46.380402 821.640015 46.966 638.280029 46.967999 37294.800781 47.049099 664.330017 48.4702 603.5 48.889999 627.599976 48.981701 615.940002 48.983799 137593.96875 49.732201 615.26001 50.656399 650.799988 50.707401 559.880005 50.733799 621.619995 52.917999 579.26001 52.919899 683.619995 53.013 847.47998 53.038399 1238.089966 53.376499 622.130005 53.4771 613.669983 54.0336 168498.515625 54.036701 1207.400024 54.3055 573.919983 55.015099 728.419983 55.017601 97743.390625 55.0415 5019.330078 55.054001 64965.238281 55.403999 662.130005 55.750401 648.710022 56.0495 2997.129883 58.094501 631.22998 58.643299 594.98999 58.924 601.75 59.042999 640.98999 60.9837 24410.939453 61.979198 840.859985 62.9963 763.159973 62.999401 77684.960938 63.002602 637.400024 63.3895 661.909973 64.9786 15636.219727 65.0355 1473.0 65.0383 111488.78125 66.046204 6180.879883 66.8563 625.940002 67.041397 56801.441406 67.054001 24559.869141 68.0494 6871.200195 68.625801 660.25 72.044197 39349.421875 72.601097 676.469971 72.979698 863.929993 72.983704 441335.0625 74.266098 605.299988 74.694801 619.869995 74.995399 941.25 74.999397 453588.59375 75.808403 683.01001 75.851097 628.369995 75.9907 2327.780029 75.994598 123239.960938 76.916199 701.559998 77.413902 744.25 78.693802 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112.081703 708.169983 112.630898 767.890015 112.7267 654.26001 112.990997 1393.01001 112.999702 392847.0625 113.008003 1677.469971 113.276199 640.73999 114.352798 646.859985 117.322701 690.070007 118.005302 527146.0625 118.032799 4753.430176 118.041702 180267.984375 118.0504 369.769989 118.148499 689.659973 118.456398 711.789978 120.634399 627.140015 124.1315 802.320007 124.767502 740.97998 126.6614 1113.550049 127.015404 3239662.75 127.370796 632.52002 127.373802 728.159973 128.026001 24953.869141 129.010193 3479.02002 129.603302 755.669983 130.005997 1412.77002 142.678406 676.669983 146.036697 101852.851562 147.127197 766.109985 147.638306 803.73999 147.645996 736.219971 147.665298 9276.69043 147.672607 22216.919922 147.679794 10072.860352 147.695694 15061.719727 147.702805 15755.629883 147.708496 10465.769531 147.714493 3044.77002 153.587097 763.849976 156.032303 777.539978 156.5495 662.960022 157.923492 702.460022 162.404007 670.099976 162.511703 677.789978 168.271606 656.840027 170.982605 671.5 175.905304 681.159973 194.2323 698.780029 194.625 640.390015 195.534698 717.909973 196.718094 659.909973 200.291199 696.590027 202.021896 653.380005 202.239502 926.97998 204.157196 843.26001 208.297806 716.98999 222.184204 692.900024 227.757401 740.23999 269.753601 636.140015 269.863892 681.73999 280.155609 621.119995 END IONS BEGIN IONS TITLE=CCMSLIB00013938196 PEPMASS=191.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothiocarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)NCCCN(C)C INCHI=InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11) INCHIAUX=YRRBXJLFCBCKNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938196 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938196 SCANS=4415 41.038898 314.380005 52.917599 8640.990234 52.918701 8050.709961 52.9198 4116.870117 58.065201 3981.689941 62.005798 1233.420044 84.080597 1321.869995 86.096199 14134.759766 89.005501 19088.289062 90.031601 598.570007 90.037003 139227.703125 103.057503 1381.599976 117.024399 1907.790039 118.031998 37061.738281 118.068398 9788.169922 129.091202 323.100006 129.102097 288786.53125 145.626297 282.640015 146.0504 621.169983 146.0634 2442507.25 146.503204 331.23999 191.121399 1519632.875 END IONS BEGIN IONS TITLE=CCMSLIB00013938197 PEPMASS=191.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothiocarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)NCCCN(C)C INCHI=InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11) INCHIAUX=YRRBXJLFCBCKNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938197 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938197 SCANS=4416 46.064999 2224.459961 52.917099 972.640015 52.917702 1512.630005 52.918701 3491.090088 52.919601 2154.790039 56.013199 188.029999 58.064999 52175.558594 58.068199 691.26001 59.1423 191.440002 60.998299 231.149994 61.010502 18284.5 62.002602 391.0 62.005699 36470.308594 63.026199 2676.429932 75.026199 860.25 80.394699 189.789993 81.93 195.910004 84.044296 5185.899902 84.075897 191.160004 84.080597 21649.720703 86.091103 194.210007 86.096298 68182.71875 88.999397 1475.790039 89.005402 109124.632812 89.011497 617.330017 89.825699 192.130005 90.031898 236.240005 90.037102 1275599.125 103.057503 7939.109863 104.944901 189.240005 115.6185 186.059998 117.024696 840.159973 118.032097 142441.625 118.040901 394.040009 118.058998 311.130005 118.068398 59640.679688 129.0914 341.820007 129.102203 238299.5625 129.112503 283.920013 145.628006 275.119995 146.063507 1774236.125 146.120407 196.610001 146.501999 559.549988 191.121506 49648.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013938198 PEPMASS=191.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Prothiocarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)NCCCN(C)C INCHI=InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11) INCHIAUX=YRRBXJLFCBCKNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938198 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938198 SCANS=4417 41.038399 18106.0 42.033699 63935.378906 43.0415 10252.55957 44.049301 19068.800781 46.064899 15545.959961 53.013199 16933.449219 56.012901 34827.738281 56.049301 21621.349609 58.064899 292059.15625 61.010399 151152.796875 62.005699 81788.398438 84.080597 19179.560547 86.096199 33313.171875 89.005302 35876.710938 90.037003 643912.375 118.031998 17461.820312 118.068298 7802.810059 129.102097 12010.19043 146.063293 29967.470703 147.669205 10132.919922 147.680206 8415.730469 147.699203 13951.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013938199 PEPMASS=191.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothiocarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)NCCCN(C)C INCHI=InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11) INCHIAUX=YRRBXJLFCBCKNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938199 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938199 SCANS=4418 41.038502 5204.629883 42.033699 1511.089966 44.0494 492.589996 46.064999 4904.140137 52.917702 8707.44043 52.9189 9066.330078 52.919899 2649.899902 53.013302 2346.73999 56.012901 5505.799805 56.0494 3610.0 57.057098 425.119995 58.064999 167141.0625 58.068199 607.400024 60.998199 327.149994 61.010502 49632.089844 62.005699 73730.0 63.026199 4351.109863 71.0728 1194.560059 75.0261 4666.149902 84.044197 7995.419922 84.080597 32693.570312 86.091003 1302.469971 86.096199 74163.382812 86.102997 303.299988 88.999603 1271.369995 89.005402 95581.929688 89.011299 566.919983 89.825104 459.269989 90.031502 750.190002 90.037003 1420473.125 90.2491 539.599976 103.057503 4225.200195 118.0233 488.200012 118.031998 70631.828125 118.041397 936.140015 118.068398 39702.96875 118.077599 321.089996 129.102203 66497.257812 129.112305 289.299988 146.0634 271685.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013938200 PEPMASS=191.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothiocarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)NCCCN(C)C INCHI=InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11) INCHIAUX=YRRBXJLFCBCKNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938200 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938200 SCANS=4419 41.038399 12286.30957 42.033699 6971.47998 44.049301 2184.949951 46.064999 8845.830078 46.994801 1203.339966 52.917702 9466.740234 52.919201 11786.360352 53.013302 6428.879883 56.012901 16817.669922 56.049301 7456.279785 58.064999 227134.46875 61.010502 104768.359375 62.005699 78738.84375 63.026199 2418.51001 71.072701 5213.569824 75.026199 3656.290039 84.044296 3779.280029 84.080597 19972.470703 86.096199 32577.910156 89.000198 860.669983 89.005402 33444.839844 90.000702 875.690002 90.037003 653613.9375 118.032097 14869.379883 118.068398 8106.580078 129.102203 9425.769531 146.063507 17487.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013938201 PEPMASS=191.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothiocarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)NCCCN(C)C INCHI=InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11) INCHIAUX=YRRBXJLFCBCKNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938201 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938201 SCANS=4420 41.038502 14181.769531 42.033699 13329.480469 43.041599 3624.419922 44.0494 4173.02002 46.064999 10936.879883 46.9949 1782.530029 52.9184 17636.880859 52.9198 2209.98999 53.013302 7915.970215 56.012901 26071.070312 56.049301 11034.589844 57.057201 410.100006 58.064999 214484.6875 58.068199 575.840027 61.010502 142375.96875 61.014099 771.22998 62.005699 57399.03125 70.064903 1086.900024 71.0728 5919.759766 71.990097 2254.48999 75.026199 1653.680054 84.080597 8469.370117 86.096298 9188.580078 89.005501 5059.640137 90.037102 197989.8125 118.032204 812.309998 END IONS BEGIN IONS TITLE=CCMSLIB00013938202 PEPMASS=191.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothiocarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)NCCCN(C)C INCHI=InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11) INCHIAUX=YRRBXJLFCBCKNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938202 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938202 SCANS=4421 41.038502 13672.160156 42.033699 23490.529297 43.041599 6400.620117 44.0494 6643.569824 46.064999 11023.650391 46.9949 1710.150024 52.9165 653.97998 52.9184 15047.099609 52.920601 1405.380005 53.013302 9055.05957 56.013 28362.060547 56.049301 13600.759766 57.057301 541.880005 58.064999 173255.484375 61.010502 121583.023438 62.005699 32822.800781 70.065102 2518.01001 71.072899 3233.97998 71.990196 2915.01001 84.080704 3530.340088 86.096298 686.820007 90.037003 46689.050781 147.683502 626.380005 END IONS BEGIN IONS TITLE=CCMSLIB00013938203 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Karanjin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC2=C(C=CC3=C2C=CO3)C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938203 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938203 SCANS=4422 41.543201 794.030029 42.127102 827.309998 42.853699 536.22998 46.037601 459.119995 50.083401 600.429993 52.398701 543.809998 52.650501 805.570007 52.917702 14988.719727 52.919102 17303.769531 52.9207 2867.669922 53.604 682.130005 64.346901 390.75 64.5158 631.77002 66.572601 704.549988 69.017799 726.619995 69.163399 826.450012 79.401802 699.090027 82.314598 891.97998 88.188904 678.859985 92.592499 493.220001 108.405098 823.719971 114.080803 763.859985 132.780396 982.429993 136.508499 864.789978 136.520401 587.330017 154.662598 509.700012 154.6763 409.790009 155.660202 634.429993 173.534698 929.039978 206.925003 406.459991 207.180603 447.679993 238.905594 377.920013 253.121399 466.190002 277.0513 13448.080078 278.057709 47139.28125 279.832306 774.320007 291.065308 848.440002 291.84491 435.170013 293.080994 2795488.0 293.208496 394.51001 294.325806 1920.73999 END IONS BEGIN IONS TITLE=CCMSLIB00013938204 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Karanjin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC2=C(C=CC3=C2C=CO3)C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938204 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938204 SCANS=4423 43.0177 5280.379883 51.036999 248.080002 52.917702 3243.370117 52.919399 1744.839966 95.049004 1086.75 103.054199 611.159973 105.033401 44342.199219 105.069504 515.609985 119.049202 2377.459961 144.020706 761.799988 145.028595 5391.509766 154.662994 443.549988 154.676605 990.549988 159.044006 344.480011 160.016098 343.679993 161.023605 2397.040039 173.0233 3132.52002 187.0392 304.279999 194.0728 6188.939941 205.065308 1263.719971 221.060196 5282.310059 222.067993 1741.810059 222.199997 259.850006 224.244995 250.020004 233.154907 474.369995 237.091293 2965.169922 249.054001 1848.880005 250.063095 32576.730469 276.915497 316.570007 277.05011 105513.6875 278.057709 621291.75 293.081207 816368.5 294.325806 382.019989 END IONS BEGIN IONS TITLE=CCMSLIB00013938205 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Karanjin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC2=C(C=CC3=C2C=CO3)C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938205 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938205 SCANS=4424 43.017799 6625.660156 52.917999 15985.580078 52.919399 9757.120117 77.038498 5178.439941 91.054199 3264.860107 95.049103 9510.080078 96.149101 285.820007 103.054199 3809.310059 104.025803 1356.800049 105.033501 83066.546875 105.069901 2857.870117 107.049202 672.669983 109.064697 1067.390015 116.0261 551.929993 117.033798 510.790009 118.041397 4332.419922 119.049202 11991.129883 131.049103 1226.930054 133.028503 3073.889893 135.044205 651.98999 144.020706 20236.75 145.015396 333.279999 145.028503 51542.320312 145.039902 1706.119995 147.044098 1303.219971 151.038803 668.659973 154.663696 470.369995 154.676804 820.909973 159.0439 2337.73999 160.015701 8962.290039 161.023407 12043.290039 165.070007 11301.799805 166.077805 16506.390625 173.0233 8208.219727 178.026199 4835.970215 178.078003 1596.5 180.0569 485.519989 181.1008 662.559998 187.039795 435.549988 191.085907 1189.050049 193.065002 4265.149902 194.072693 117504.851562 204.056 589.75 205.065002 12387.419922 209.094696 240.029999 218.021301 608.130005 219.080399 1152.829956 221.059998 98938.671875 222.067703 15782.879883 233.059906 5778.399902 233.157501 303.100006 234.0672 872.76001 237.091202 3318.090088 249.054901 23257.070312 249.084198 370.070007 250.062698 186004.625 275.911713 692.109985 276.042297 648.059998 277.016388 365.959991 277.049896 793060.0625 278.057709 441222.09375 279.209015 256.089996 293.081085 68306.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013938206 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Karanjin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC2=C(C=CC3=C2C=CO3)C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938206 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938206 SCANS=4425 42.629398 203.919998 43.017799 4603.390137 51.022999 597.960022 52.917801 11923.070312 52.9193 13589.240234 53.974701 209.139999 55.798199 238.440002 60.242901 215.899994 65.130203 202.190002 67.001602 226.839996 67.608902 215.639999 69.182503 207.550003 69.989403 189.520004 76.0308 1240.119995 77.038498 19372.480469 78.585297 196.360001 86.806801 190.089996 89.038597 7804.600098 90.046303 3377.379883 90.207603 188.449997 91.054199 7598.640137 95.043098 491.619995 95.049103 33745.070312 95.056198 515.780029 103.054199 5573.439941 104.025703 4080.330078 105.033501 122898.8125 105.045799 3324.48999 105.069901 2335.629883 107.049202 7635.439941 109.064796 2244.689941 116.025803 21786.240234 117.0336 5231.910156 118.041397 7715.589844 119.049202 5691.27002 123.080498 205.059998 131.049393 3092.969971 132.020706 9251.900391 133.028503 6571.720215 134.036407 1347.77002 135.044098 6712.919922 143.533707 201.669998 144.020706 66554.03125 145.028503 118127.53125 145.039902 11853.259766 147.145401 207.600006 151.039093 1494.47998 154.663101 1136.390015 154.677307 442.049988 159.044403 273.299988 160.015701 22266.330078 161.023499 19895.109375 164.063202 654.849976 165.070007 147885.3125 166.077896 63347.160156 166.091904 503.109985 173.023499 8107.930176 176.0625 3792.330078 177.070099 3564.820068 178.026306 12674.519531 178.077805 3521.340088 179.085693 276.299988 180.057098 1489.339966 181.064697 1105.089966 183.080597 578.030029 189.070007 526.929993 190.077606 813.47998 191.085495 1276.959961 193.065002 44764.109375 193.0849 206.029999 194.0728 140291.796875 201.018494 1340.26001 204.057205 5006.430176 205.043503 396.429993 205.065094 36970.339844 213.7276 195.619995 218.020294 1045.290039 218.0746 208.179993 219.077103 249.529999 220.051697 876.080017 220.348007 197.550003 221.059998 247164.34375 222.067902 8534.280273 226.374298 203.660004 233.059906 7145.0 234.067093 248.970001 249.054993 74345.617188 250.062805 103604.59375 250.092194 222.190002 269.755005 214.070007 275.911194 1236.130005 276.042694 412.51001 277.049896 938387.75 278.057709 31810.339844 278.091095 324.929993 278.195496 1325.319946 293.082092 729.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013938207 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Karanjin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC2=C(C=CC3=C2C=CO3)C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938207 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938207 SCANS=4426 43.017799 3014.469971 43.7416 175.759995 43.9533 203.029999 44.665798 190.970001 45.799801 200.100006 50.015099 1315.369995 51.0229 5480.060059 51.069302 201.330002 51.606701 178.360001 52.917999 19734.580078 52.919701 7159.399902 53.200699 174.720001 56.3223 172.080002 59.424599 185.979996 60.9841 189.169998 61.442699 174.449997 62.011299 174.830002 62.015099 207.949997 63.023102 1808.160034 65.038902 1156.52002 66.046501 1147.089966 69.751801 187.509995 76.030701 16885.929688 77.038498 51879.5 79.054298 732.859985 89.0326 267.48999 89.038597 56766.96875 90.046402 9887.080078 91.054199 9780.490234 94.041199 789.059998 95.049103 90663.53125 95.830902 290.079987 103.054199 5020.600098 104.025703 7186.649902 104.430099 190.729996 105.033501 150374.90625 105.044899 9726.759766 105.069702 463.019989 107.041496 585.140015 107.049202 29112.710938 109.064903 1274.400024 114.1213 182.059998 115.054398 735.429993 116.025703 100829.289062 116.035202 344.019989 117.0336 22709.5 118.041298 7413.470215 119.049202 1914.810059 129.033493 993.059998 131.049393 2722.340088 132.009598 268.839996 132.020706 32496.410156 133.028503 10651.349609 134.036301 6894.839844 134.102493 195.520004 135.044098 25027.320312 138.848495 195.889999 139.054703 655.440002 144.020706 67839.109375 145.028503 187810.359375 145.039993 42944.261719 148.186996 293.549988 151.039597 1782.75 151.054199 2983.719971 152.062393 1981.089966 153.069702 449.959991 154.663498 928.280029 154.677505 979.469971 160.015701 23873.300781 160.030807 223.669998 161.023499 19809.210938 161.536407 199.279999 163.055099 765.780029 164.0625 5818.580078 164.548492 378.329987 165.070007 571059.375 165.595093 604.369995 166.077896 40375.621094 168.057404 1159.599976 169.065002 5904.189941 169.080994 175.059998 173.023605 5520.859863 176.062302 34716.671875 176.079498 219.990005 177.070099 22584.669922 178.026199 12682.94043 178.077698 4637.399902 180.057602 685.130005 181.064499 1375.469971 183.080902 5077.879883 189.070496 2330.570068 192.057404 2304.389893 193.065002 139558.484375 194.0728 46154.390625 194.093796 197.720001 194.769897 195.470001 195.0811 567.27002 199.208405 182.399994 201.018005 863.849976 204.057098 5297.810059 205.043594 277.670013 205.065094 73172.25 206.265106 185.860001 211.076401 638.570007 220.0522 9535.94043 220.252106 275.76001 221.059998 382226.40625 221.876099 516.640015 222.067795 511.76001 227.878296 180.339996 233.059998 4293.600098 235.102798 213.130005 248.047501 2495.77002 249.027206 198.740005 249.054993 206211.359375 250.062805 16898.689453 276.041809 553.98999 277.049988 465278.5625 278.057709 394.440002 278.194214 563.059998 289.856689 190.369995 END IONS BEGIN IONS TITLE=CCMSLIB00013938208 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Karanjin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC2=C(C=CC3=C2C=CO3)C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938208 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938208 SCANS=4427 51.0229 17320.289062 52.9193 13890.759766 63.0229 14126.580078 76.030701 56872.929688 77.038498 102245.929688 89.038498 218411.890625 95.049103 163472.734375 105.033501 132942.546875 105.0448 18344.580078 107.049202 55972.011719 116.025703 193570.421875 117.033501 54536.980469 132.020706 43501.710938 135.044098 50827.910156 139.054398 13471.049805 144.020706 33619.648438 145.028397 223787.65625 145.039993 89487.390625 160.015701 13652.509766 164.062302 45354.730469 165.070007 1078523.75 169.064896 26463.619141 176.062302 98691.148438 177.070099 34037.75 192.057205 13881.209961 193.065002 137116.96875 205.065002 58129.5 220.0522 28050.720703 221.059998 352585.78125 249.054993 141228.296875 277.049896 92549.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013938209 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Karanjin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC2=C(C=CC3=C2C=CO3)C1=O)C1=CC=CC=C1 INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938209 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938209 SCANS=4428 50.015099 20446.369141 51.0229 32734.619141 62.015099 14097.639648 63.0229 57782.121094 76.030701 53834.359375 77.038498 87660.390625 88.030701 12679.769531 89.038498 240377.875 95.049103 92735.320312 105.033501 85966.203125 105.0448 11208.780273 107.049103 23096.890625 115.054298 67828.117188 116.025703 94418.15625 117.033501 26722.619141 132.020706 16760.050781 135.044098 21951.089844 139.054306 78135.40625 144.020706 32663.089844 145.028397 105061.53125 145.039993 44509.660156 147.668396 17624.429688 147.677399 21450.359375 147.695099 11790.839844 147.700806 15571.589844 147.707794 14116.889648 150.046494 13043.849609 151.054306 12808.25 160.015594 11360.400391 161.023407 12085.69043 163.054398 63981.5 164.062195 158225.625 165.070007 584987.25 166.077805 22954.589844 169.064896 16163.55957 176.062195 60465.539062 177.070099 12645.820312 178.026199 10637.69043 192.057205 15505.099609 193.064896 81096.3125 194.072693 74656.609375 205.065002 49026.28125 220.052094 13382.330078 221.059998 319928.625 222.067596 9369.959961 249.054901 178304.140625 250.062698 131491.421875 277.049896 1085382.375 278.057709 265892.5 293.081207 33311.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013938210 PEPMASS=328.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etaconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 INCHIAUX=DWRKFAJEBUWTQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938210 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938210 SCANS=4429 52.917599 11922.589844 52.918701 12718.549805 52.919701 8594.049805 53.038502 2705.820068 55.0541 231505.96875 70.039803 53586.5 154.661804 2885.199951 158.976303 371914.625 186.971207 15120.919922 204.981796 174181.984375 222.992599 16190.839844 245.012695 4132.689941 259.0289 59857.449219 328.061707 814903.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013938211 PEPMASS=328.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etaconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 INCHIAUX=DWRKFAJEBUWTQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938211 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938211 SCANS=4430 52.9175 1889.199951 52.918201 2979.76001 52.918999 3980.189941 52.919899 2017.73999 52.920601 719.26001 53.038502 18511.179688 55.0541 799952.25 55.057301 2726.639893 55.0588 2510.47998 69.069702 1200.329956 70.039902 105449.601562 98.9842 5996.890137 158.976395 1744533.625 172.955795 16275.05957 186.971405 103031.65625 190.966202 26713.400391 201.023697 1167.98999 204.981995 173019.046875 216.981598 4515.75 245.013306 35399.769531 256.003998 735.940002 259.029205 11646.830078 328.061798 41240.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013938212 PEPMASS=328.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etaconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 INCHIAUX=DWRKFAJEBUWTQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938212 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938212 SCANS=4431 52.917301 5673.939941 52.918098 9334.459961 52.918598 4355.660156 52.919498 5366.950195 52.920101 2773.629883 53.038399 23879.580078 55.054001 711799.0 55.057201 1998.969971 55.0588 7979.799805 70.039803 74655.742188 70.044197 977.400024 84.055496 3437.919922 98.9841 4799.799805 122.999603 3401.350098 146.976303 1968.52002 154.663101 1681.219971 158.480392 1231.099976 158.976395 2277517.0 169.005096 1542.790039 172.955704 82544.179688 186.971405 57687.320312 190.966293 60469.011719 204.982193 9028.580078 220.028305 1135.839966 245.013397 6946.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013938213 PEPMASS=328.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etaconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 INCHIAUX=DWRKFAJEBUWTQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938213 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938213 SCANS=4432 52.917099 3760.139893 52.9179 9695.169922 52.918999 6514.799805 52.919601 4931.720215 52.920101 1862.900024 53.038399 23946.300781 55.054001 491805.375 55.0588 6641.939941 70.039803 59551.828125 84.055397 3874.199951 89.038696 2685.830078 98.984001 4889.689941 98.999496 4339.080078 122.999496 52065.261719 124.007401 12203.589844 125.015404 1469.359985 129.010101 2636.659912 132.960602 2592.330078 139.006195 1881.300049 146.976303 6974.220215 152.001694 1514.619995 158.976303 2220777.5 172.955597 142689.34375 186.971207 7741.430176 190.966202 25785.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013938214 PEPMASS=328.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etaconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 INCHIAUX=DWRKFAJEBUWTQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938214 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938214 SCANS=4433 52.916901 3611.47998 52.9179 10791.540039 52.918598 3416.659912 52.919399 8064.669922 52.920101 2567.110107 53.038399 24043.580078 55.054001 336291.375 55.0588 1096.540039 70.039803 53477.921875 72.984001 2697.27002 84.055496 3145.209961 89.038498 34181.898438 98.9841 5800.609863 98.999496 46529.53125 108.9841 1718.550049 110.999496 4231.299805 122.999603 261476.203125 124.007401 82947.078125 126.994499 5089.939941 128.002197 5855.220215 129.010101 10816.639648 132.960693 28672.400391 139.005707 4613.890137 144.960693 6902.709961 146.976395 3188.389893 152.002594 4600.029785 154.676697 1027.660034 158.976395 1972775.75 162.9711 5785.209961 172.955597 138692.703125 190.965607 3865.889893 END IONS BEGIN IONS TITLE=CCMSLIB00013938215 PEPMASS=328.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etaconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 INCHIAUX=DWRKFAJEBUWTQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938215 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938215 SCANS=4434 52.9175 12622.490234 52.9189 10873.830078 52.919899 5454.209961 53.038399 23072.230469 55.054001 215625.875 63.0228 5522.700195 70.039703 47733.679688 72.983803 22153.230469 84.055496 2856.219971 86.962997 7295.970215 88.030602 2731.820068 89.0327 1767.48999 89.038399 164057.703125 96.983803 10928.019531 98.9841 5180.72998 98.999397 143558.203125 108.983902 22690.929688 110.999496 5292.009766 122.999496 573208.9375 124.007401 210928.671875 126.994499 13539.929688 128.002304 14530.769531 129.009995 10676.200195 132.960602 76123.398438 139.005798 4484.459961 144.960693 21741.509766 152.002304 3622.689941 158.976395 1325869.0 162.971207 16160.0 172.955399 73362.671875 172.967896 45820.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013938216 PEPMASS=328.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Etaconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 INCHIAUX=DWRKFAJEBUWTQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938216 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938216 SCANS=4435 53.038399 16676.679688 55.054001 262746.4375 63.0228 12783.929688 70.039803 45305.828125 72.983803 48163.289062 74.0149 9682.400391 86.962997 9110.889648 88.030602 9804.5 89.038399 219023.234375 96.983902 23476.240234 98.999496 98696.570312 108.983902 51512.921875 122.999603 267292.84375 124.007401 95243.75 126.994598 5418.939941 128.002396 4954.97998 132.960693 48887.140625 144.960602 13760.389648 147.666794 11102.669922 147.674194 19901.449219 147.680099 9626.669922 147.695908 16931.339844 147.702698 13790.900391 147.707703 8430.019531 147.713394 5161.910156 158.976395 1789457.375 162.971405 6149.910156 172.955704 92711.46875 172.968307 11553.94043 186.971497 25932.189453 190.9664 31834.900391 204.981995 5242.72998 245.013702 5109.890137 END IONS BEGIN IONS TITLE=CCMSLIB00013938217 PEPMASS=268.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluchloraminopyr_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O INCHI=InChI=1S/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/t2-/m1/s1 INCHIAUX=LEIWLFHGOGNSAD-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938217 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938217 SCANS=4436 52.917301 4286.930176 52.9184 7328.189941 52.9193 5386.47998 52.9198 5344.52002 196.968307 368481.4375 222.983994 555446.625 250.979004 55524.488281 268.989807 68405.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013938218 PEPMASS=268.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluchloraminopyr_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O INCHI=InChI=1S/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/t2-/m1/s1 INCHIAUX=LEIWLFHGOGNSAD-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938218 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938218 SCANS=4437 52.9184 4022.719971 121.9561 2506.560059 160.020004 2883.429932 174.982407 2302.409912 180.973404 5774.850098 194.9888 51499.03125 196.968002 318701.1875 202.977707 1713.219971 222.983704 623802.875 END IONS BEGIN IONS TITLE=CCMSLIB00013938219 PEPMASS=268.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluchloraminopyr_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O INCHI=InChI=1S/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/t2-/m1/s1 INCHIAUX=LEIWLFHGOGNSAD-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938219 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938219 SCANS=4438 121.955597 29125.019531 151.946304 22253.419922 160.019699 22829.759766 174.982407 18849.949219 178.957306 31106.890625 194.988693 91641.851562 196.967896 685213.4375 222.983704 183243.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013938220 PEPMASS=268.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluchloraminopyr_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O INCHI=InChI=1S/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/t2-/m1/s1 INCHIAUX=LEIWLFHGOGNSAD-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938220 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938220 SCANS=4439 52.917801 15875.679688 90.974297 41707.21875 121.955704 80240.390625 124.935402 28281.75 143.988403 61056.789062 147.971603 17115.439453 148.966705 26775.419922 151.946396 136870.90625 160.019699 27472.519531 178.957504 90860.09375 194.989197 26014.630859 196.968094 597413.875 END IONS BEGIN IONS TITLE=CCMSLIB00013938221 PEPMASS=268.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluchloraminopyr_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O INCHI=InChI=1S/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/t2-/m1/s1 INCHIAUX=LEIWLFHGOGNSAD-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938221 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938221 SCANS=4440 52.917599 13393.450195 66.974403 29733.169922 90.974403 159515.5625 121.955902 111796.976562 124.935501 101059.273438 142.980698 21331.890625 143.988602 135742.1875 148.966904 25739.070312 151.946503 234804.8125 178.957397 88428.890625 196.968002 267289.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013938222 PEPMASS=268.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluchloraminopyr_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O INCHI=InChI=1S/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/t2-/m1/s1 INCHIAUX=LEIWLFHGOGNSAD-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938222 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938222 SCANS=4441 48.9837 13070.299805 52.9193 15278.509766 66.974297 61026.441406 85.978897 24446.689453 90.974297 303861.59375 93.9851 16291.459961 100.935402 10757.519531 105.985199 13061.389648 106.944702 20822.529297 112.989998 16990.490234 115.969597 21274.830078 117.985397 12660.370117 121.955704 114487.828125 124.935402 190797.265625 131.940201 14004.240234 142.980698 19377.849609 143.988495 173012.9375 151.946396 200282.265625 178.957397 45882.699219 196.968094 75998.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013938223 PEPMASS=268.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluchloraminopyr_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(O)=O INCHI=InChI=1S/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/t2-/m1/s1 INCHIAUX=LEIWLFHGOGNSAD-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938223 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938223 SCANS=4442 66.974297 45872.308594 85.978897 29453.320312 90.974197 187852.34375 121.955704 69180.632812 124.935303 132708.703125 143.988403 87964.5 151.946304 134143.015625 160.019806 17455.650391 178.957306 54229.238281 194.9888 32752.359375 196.967896 466972.21875 222.983704 55439.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013938224 PEPMASS=290.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazethapyr_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=XVOKUMIPKHGGTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938224 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938224 SCANS=4443 245.128494 103332.039062 248.103104 144995.15625 262.15509 111522.578125 290.149994 4022227.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938225 PEPMASS=290.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazethapyr_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=XVOKUMIPKHGGTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938225 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938225 SCANS=4444 41.0369 894.780029 41.038601 18393.019531 43.054298 1376.73999 52.916801 2186.919922 52.917999 6532.240234 52.919201 4341.390137 52.9202 2372.969971 58.065102 27339.580078 67.054298 2119.399902 69.069801 189115.515625 70.065201 1811.349976 71.072701 670.530029 71.085403 7073.680176 84.080704 916.719971 86.096397 643038.1875 97.058403 647.659973 97.064697 39065.710938 114.091301 19465.560547 133.076096 73548.757812 138.091507 1065.02002 154.662796 1491.890015 154.677597 848.450012 159.055405 13382.849609 160.112305 3796.639893 161.071304 1021.570007 161.107498 3118.639893 175.0867 37635.101562 176.082001 137617.890625 177.065994 473751.5 179.081299 934.869995 189.065796 1535.75 194.092606 11688.910156 201.138794 200931.765625 202.097702 50176.289062 202.119202 633.419983 203.118103 29034.380859 204.113007 22716.0 205.097198 6439.589844 218.165405 9448.900391 219.100296 13044.790039 220.107803 698.72998 227.118195 66001.5 229.084503 4780.589844 230.092606 349875.3125 244.144699 194618.09375 244.174896 1123.800049 245.128601 866040.625 245.155502 902.450012 246.160294 4226.990234 247.095398 20842.570312 248.103302 438105.125 262.155212 207832.015625 262.185303 611.01001 272.139587 25461.910156 290.150085 567466.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013938226 PEPMASS=290.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazethapyr_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=XVOKUMIPKHGGTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938226 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938226 SCANS=4445 41.038502 123761.109375 58.065102 24376.150391 69.069801 707768.1875 86.096397 1110806.625 97.064697 36475.109375 132.068298 36238.800781 133.076096 150050.71875 159.055405 183704.4375 161.071106 36154.898438 175.086807 230932.375 176.082001 303203.875 177.065994 1230607.5 201.138794 64528.230469 202.097702 363742.90625 203.118103 51353.828125 219.100403 22063.839844 227.118195 102493.117188 230.092606 433369.0 244.144699 38614.21875 245.128693 194566.984375 248.103302 66205.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013938227 PEPMASS=290.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazethapyr_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=XVOKUMIPKHGGTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938227 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938227 SCANS=4446 41.038502 194454.3125 69.069801 630308.4375 71.072899 43149.050781 86.096397 809429.3125 104.0495 87650.710938 106.065201 27953.779297 107.072998 42056.53125 124.075699 170166.5625 132.068207 159523.6875 133.076096 162030.34375 149.071106 166858.125 152.070694 48961.871094 159.055405 697605.75 161.071106 128705.8125 175.0867 504141.96875 176.082001 174253.90625 177.065994 775263.1875 202.097702 217624.890625 230.092606 105581.726562 END IONS BEGIN IONS TITLE=CCMSLIB00013938228 PEPMASS=290.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazethapyr_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=XVOKUMIPKHGGTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938228 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938228 SCANS=4447 41.038502 210477.796875 56.0494 27101.160156 67.0541 21796.609375 69.069801 405362.0 70.065002 38449.828125 71.0728 91424.429688 77.038498 29076.859375 79.0541 27326.269531 86.096298 396283.90625 95.049103 45439.660156 104.0494 445020.84375 105.044701 20266.339844 106.065102 93623.257812 107.072899 82575.0625 118.052597 84890.75 124.075699 536756.625 131.060394 59447.230469 132.068207 208791.71875 133.076096 161913.265625 146.047607 25645.199219 149.071106 352440.5625 152.070694 44595.539062 159.055405 572440.375 160.063293 80430.65625 161.071198 96220.539062 162.042496 38145.789062 175.086807 316355.46875 176.082108 44047.859375 177.065994 242362.8125 202.097794 30699.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013938229 PEPMASS=290.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazethapyr_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=XVOKUMIPKHGGTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938229 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938229 SCANS=4448 41.038502 194745.6875 42.033699 30439.830078 52.018002 22318.580078 56.049301 51626.308594 69.069702 232560.59375 70.065002 72499.25 71.0728 125742.398438 77.038399 99655.742188 79.0541 68578.953125 86.096298 151704.4375 95.049004 180476.203125 96.044296 31163.339844 104.0494 741411.6875 105.044701 51324.78125 105.057198 30370.099609 106.065102 141103.421875 107.072899 86846.867188 118.052498 185296.296875 124.075699 724686.75 131.060394 90300.53125 132.068207 158025.875 133.076096 98412.617188 146.047607 36214.148438 149.071106 229444.765625 159.055405 189476.984375 160.063293 122301.921875 161.071304 28155.029297 162.042603 46579.371094 175.086807 97178.90625 177.065994 47391.738281 END IONS BEGIN IONS TITLE=CCMSLIB00013938230 PEPMASS=290.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Imazethapyr_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=XVOKUMIPKHGGTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938230 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938230 SCANS=4449 51.0229 30739.820312 52.018101 51938.660156 56.0494 41106.21875 69.069801 354979.78125 70.065002 69912.203125 71.072899 66632.546875 77.038498 139147.796875 79.054199 40406.558594 86.096397 487481.40625 91.041603 31399.560547 95.049103 141696.984375 104.0495 303031.90625 105.044701 35673.949219 106.065201 82470.53125 107.072899 43208.179688 118.052597 91763.851562 124.075699 343287.1875 131.060394 52119.191406 132.068298 107632.617188 133.076096 120534.609375 149.071106 166655.6875 159.055405 352870.90625 160.063293 57786.148438 161.071106 62323.039062 175.086807 275810.84375 176.082001 159583.796875 177.065994 699229.4375 202.097794 215500.609375 227.118301 54300.710938 230.092697 258521.109375 245.128693 84236.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013938231 PEPMASS=256.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dipropetryn_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16) INCHIAUX=NPWMZOGDXOFZIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938231 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938231 SCANS=4450 40.058998 124.580002 40.2057 107.989998 40.272499 97.169998 40.283001 1141.140015 40.315498 107.489998 40.323002 119.190002 40.367901 99.959999 40.372398 109.68 40.3848 104.230003 40.8013 108.720001 41.014801 100.449997 41.034401 107.110001 41.0802 111.959999 41.148899 112.699997 41.289101 103.349998 41.349998 985.700012 41.5336 99.139999 41.596901 1208.280029 41.669102 97.190002 41.672001 118.970001 41.688801 111.910004 42.0709 122.279999 42.074402 98.230003 42.085499 111.739998 42.094002 103.360001 42.181301 103.529999 42.271099 561.700012 42.277401 130.600006 42.2841 112.669998 42.3284 109.660004 42.374001 290.73999 42.417599 101.510002 42.425301 180.550003 42.427399 182.220001 42.638401 104.769997 42.859501 1313.930054 43.052898 136.630005 43.512798 115.300003 43.525799 113.199997 43.720501 105.599998 43.865601 104.190002 43.990501 96.360001 44.029701 105.669998 44.1161 110.360001 44.159302 101.720001 44.236801 1173.189941 44.272301 106.379997 44.359299 112.949997 44.4636 110.339996 44.473999 601.719971 44.646198 118.150002 44.737999 1025.400024 44.9599 118.120003 44.981701 114.18 45.016701 96.800003 45.112801 112.07 45.2547 117.139999 45.256901 111.010002 45.582699 540.710022 45.5937 1105.329956 45.632401 695.47998 45.652401 114.449997 45.753601 119.470001 45.792999 302.350006 46.020802 123.389999 46.263199 109.800003 46.483799 117.0 46.603298 103.93 46.620602 101.18 46.7458 117.43 46.823601 111.620003 47.060398 128.429993 47.1185 99.220001 47.315899 146.369995 47.356998 98.639999 47.366699 107.849998 47.376499 111.889999 47.382099 123.650002 47.406101 107.029999 47.649101 115.370003 47.708199 103.480003 47.730999 114.120003 47.747501 109.720001 47.873299 133.880005 47.999802 112.709999 48.040298 124.129997 48.041199 114.449997 48.070499 103.599998 48.1497 104.779999 48.285198 110.389999 48.3554 128.360001 48.510899 114.730003 48.559799 109.860001 48.765099 100.650002 48.8531 117.57 48.959099 112.910004 48.964901 118.129997 48.9981 107.980003 49.0084 106.059998 49.0327 127.730003 49.044601 105.019997 49.0653 102.370003 49.0966 97.050003 49.167301 106.870003 49.1828 96.75 49.1959 144.169998 49.243698 99.620003 49.568401 994.799988 49.844601 107.910004 50.008301 127.209999 50.313099 118.550003 50.406898 125.620003 50.649399 102.43 50.750099 108.75 50.837799 127.139999 50.8699 107.639999 51.055401 114.019997 51.203499 100.099998 51.286598 285.350006 51.4408 103.989998 51.462898 136.839996 51.807701 119.879997 51.873299 102.559998 51.9589 104.550003 52.162601 103.300003 52.187302 114.870003 52.356899 108.120003 52.574402 104.639999 52.915901 1178.849976 52.916401 129.440002 52.917 4887.759766 52.917599 3027.379883 52.918301 9561.769531 52.918999 3482.530029 52.919601 7788.640137 52.920101 577.97998 53.206299 109.400002 53.313999 115.589996 53.3438 107.68 53.4426 109.599998 53.450699 102.419998 53.938999 120.220001 54.529598 115.540001 54.5756 127.669998 54.621101 114.209999 54.723801 112.080002 55.059299 107.150002 55.063099 133.289993 55.295601 120.57 55.546299 100.449997 55.610298 121.190002 55.695499 108.970001 55.887402 124.040001 55.965801 118.519997 56.003101 110.110001 56.228802 106.129997 56.328499 106.730003 56.3549 102.650002 56.548901 115.07 56.6119 711.450012 56.6866 117.760002 56.837601 109.879997 56.838501 111.410004 57.289101 129.860001 57.303001 116.279999 57.357498 148.619995 57.440201 105.669998 57.645901 94.389999 58.491699 105.68 58.526699 569.289978 58.663502 100.739998 58.706402 110.669998 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64.539597 120.290001 64.612198 110.589996 64.739304 116.089996 65.029099 109.989998 65.047203 1345.23999 65.351898 110.57 65.431801 301.209991 65.634903 126.379997 65.8358 235.830002 65.874802 130.570007 66.2659 121.339996 66.651299 102.290001 66.653702 882.650024 66.750999 121.050003 66.875 120.970001 67.0457 135.740005 67.172096 109.279999 67.407799 116.400002 67.472702 1124.939941 67.541901 110.800003 67.57 117.910004 67.578697 118.150002 67.608704 117.529999 68.0243 3351.379883 68.158203 112.639999 68.170303 128.559998 68.819 1555.130005 69.069801 1045.430054 69.078796 783.98999 69.085297 117.620003 69.983902 105.360001 70.047501 104.959999 70.473503 113.790001 70.625603 118.540001 70.890503 114.879997 71.3395 124.120003 71.395599 109.870003 71.591698 570.460022 71.635902 691.070007 71.705299 133.880005 71.891701 103.580002 72.271797 143.509995 72.782303 110.459999 72.887802 112.139999 73.116203 110.739998 73.142403 105.269997 73.276398 111.730003 73.347504 113.540001 73.371902 101.650002 73.517403 115.400002 73.774399 103.629997 73.815498 1106.400024 73.876701 111.010002 74.044197 142.0 74.093903 97.220001 74.365898 111.779999 74.445099 122.309998 74.802399 116.919998 74.837898 512.98999 75.056602 138.479996 75.0867 103.75 75.173401 102.239998 76.012497 116.160004 76.326897 125.080002 76.948997 1292.560059 77.231903 100.599998 77.451599 110.839996 77.495499 117.440002 77.781898 122.690002 77.8218 97.730003 78.080704 1067.209961 78.091202 140.630005 78.093102 102.739998 78.159897 103.489998 78.180901 124.139999 78.393997 1096.849976 79.119598 123.790001 79.266701 105.410004 79.325302 120.449997 79.348503 108.910004 80.108299 109.150002 80.255402 373.549988 80.6138 129.639999 80.7929 122.370003 80.970596 113.190002 80.987099 104.959999 81.069603 679.23999 81.206902 105.089996 81.552803 135.399994 81.992203 669.859985 82.0858 132.820007 82.353302 116.839996 82.455299 112.209999 82.550301 111.889999 82.678902 113.339996 82.694099 104.309998 82.970596 237.729996 83.085701 702.530029 84.751404 114.75 85.389999 112.260002 85.683701 112.660004 85.712997 1250.27002 85.799698 114.07 85.920998 111.519997 86.106796 106.650002 86.517601 1075.119995 86.878998 120.779999 86.933601 118.459999 86.9375 102.5 86.986298 108.089996 87.2117 105.339996 87.334297 901.190002 88.4189 130.960007 88.844002 110.209999 88.909302 131.210007 89.544998 133.039993 90.011299 135.490005 90.529701 113.629997 91.782799 109.050003 91.960899 125.779999 92.431099 108.620003 92.818703 108.580002 93.077904 115.730003 93.564903 214.949997 93.665703 110.330002 93.781502 1228.180054 94.066299 116.540001 94.339996 112.279999 94.933998 123.169998 95.081596 109.370003 95.085403 1004.0 95.571503 124.18 96.051399 126.290001 96.4291 1332.290039 96.573303 1046.449951 96.732201 108.019997 97.0765 110.550003 97.100998 1864.449951 97.632698 109.779999 98.3395 220.710007 98.5476 115.089996 98.792297 125.790001 98.837898 111.559998 99.513702 104.75 99.682404 112.139999 99.864998 131.100006 100.314697 110.410004 100.753197 188.460007 101.114799 111.309998 101.239197 110.160004 101.4496 110.709999 101.537399 117.050003 101.675201 120.339996 101.777 213.570007 102.012299 2417.929932 102.161301 121.779999 103.472 112.220001 103.538101 137.809998 103.828697 125.599998 104.826797 129.619995 104.949203 109.050003 105.151199 112.129997 105.6325 114.599998 106.185898 1149.699951 106.809097 115.82 107.085503 143.369995 107.214996 728.650024 108.813499 140.720001 108.834801 122.779999 109.101501 252.410004 109.835403 100.540001 110.071503 8870.110352 110.3937 128.639999 110.920998 552.780029 111.1166 586.48999 111.420799 108.209999 111.463097 143.809998 111.917503 137.720001 112.049301 134.119995 112.594398 147.889999 112.783798 123.279999 112.815804 117.870003 113.062103 176.300003 113.232101 118.519997 113.391602 116.800003 113.457802 542.73999 113.8452 115.68 114.2444 115.629997 114.868599 118.099998 114.879997 121.940002 115.810204 113.120003 116.122902 118.18 116.301102 126.919998 116.815201 98.120003 117.035103 111.849998 117.311096 128.679993 117.676804 125.360001 118.958 124.900002 118.988403 123.809998 119.0345 113.919998 120.153702 108.309998 120.620796 122.190002 121.101097 1007.630005 121.224701 105.410004 121.282898 106.339996 121.672997 108.830002 121.813202 143.479996 122.361397 122.839996 122.4972 341.619995 122.868896 117.650002 123.029503 117.5 123.117104 132.949997 123.341904 132.149994 124.304802 110.25 124.855797 108.139999 124.871803 561.159973 125.024902 113.589996 125.155701 113.0 126.152802 115.209999 126.338402 106.459999 126.609596 114.370003 127.199303 128.009995 127.327499 115.379997 127.386398 110.239998 127.769096 131.289993 129.100296 111.760002 129.172897 146.929993 129.602493 102.559998 129.862595 105.010002 130.043594 2828.290039 130.307205 127.110001 132.993103 132.679993 133.100998 279.049988 134.463303 355.48999 134.672607 139.449997 134.825104 105.699997 134.946396 127.489998 135.083801 130.320007 135.251694 1222.459961 136.030594 116.839996 137.365402 119.400002 137.692703 129.759995 138.610001 114.980003 139.111404 374.170013 140.457794 106.889999 140.962296 132.449997 140.992004 110.589996 141.117294 135.850006 141.150406 109.900002 141.510803 117.050003 142.490707 1187.75 144.033905 31889.130859 144.430496 120.330002 145.159302 109.959999 148.655197 120.389999 149.224503 113.18 150.535095 120.400002 152.092804 131.690002 152.118301 19355.589844 152.133499 139.979996 154.000504 104.629997 154.553696 131.419998 154.662399 1847.939941 154.677505 139.389999 154.7444 111.790001 154.944504 126.860001 154.951508 115.919998 155.659698 115.650002 156.013306 809.210022 157.207794 131.380005 157.447906 111.489998 158.151901 126.550003 158.612503 132.220001 159.417801 113.129997 160.462296 119.260002 160.869202 129.619995 160.931198 128.130005 161.213196 122.889999 161.312897 104.529999 162.701096 124.959999 163.854706 1179.540039 164.098495 128.300003 164.521301 110.169998 164.8965 130.320007 167.311707 1514.089966 169.7836 1276.319946 170.096207 138.970001 172.049393 241.779999 172.065308 100409.367188 172.089905 187.509995 173.375397 123.809998 173.428894 120.330002 173.750702 104.989998 173.907593 111.699997 174.913406 136.869995 175.305603 138.850006 176.002502 127.519997 176.366898 347.140015 176.587296 126.82 177.172104 221.570007 177.701797 1809.75 179.075699 125.129997 179.205399 122.660004 179.434097 119.43 179.502106 104.510002 180.2397 125.879997 183.506195 105.230003 183.858307 123.57 185.630905 120.25 186.080795 49574.210938 186.437103 111.989998 189.492599 119.309998 191.317596 189.059998 191.996399 1275.880005 192.599197 114.410004 192.927704 132.300003 193.779495 115.449997 194.278198 104.449997 195.382095 106.910004 198.471802 124.419998 198.801804 108.370003 199.383698 1201.97998 199.487106 117.870003 199.859207 131.449997 200.302307 114.0 200.406403 131.639999 200.550003 796.070007 201.199997 118.139999 201.716095 125.75 202.078201 157.429993 202.647202 127.089996 203.179596 1752.819946 203.552505 146.050003 205.530502 101.389999 206.513199 1285.23999 206.875198 115.150002 209.214203 115.349998 209.992996 119.959999 210.536606 132.559998 211.516602 119.099998 212.275299 117.629997 212.305695 128.080002 213.456207 587.859985 214.112198 654713.25 215.645996 145.360001 217.853897 113.760002 218.245605 135.929993 219.305603 131.940002 219.335007 109.860001 221.189697 1001.400024 223.933807 109.260002 226.2798 130.800003 227.120499 18701.279297 228.102097 1918.209961 228.127899 216601.109375 228.540802 119.800003 231.890198 131.320007 234.182999 110.660004 235.655899 113.419998 235.958603 118.919998 236.235992 633.570007 239.398193 109.889999 239.933395 128.869995 241.1353 2668.659912 243.977005 117.199997 244.440308 1209.579956 245.045807 126.900002 245.262802 127.480003 245.445297 1215.890015 247.778793 124.480003 250.565903 1566.359985 253.092697 119.690002 255.144897 14849.070312 256.159302 11116176.0 256.189911 203.990005 256.227386 130.190002 256.264008 1258.609985 257.165588 2962.5 257.181396 12599.269531 258.934113 117.989998 260.127502 125.080002 262.556488 135.679993 263.391998 131.149994 END IONS BEGIN IONS TITLE=CCMSLIB00013938232 PEPMASS=256.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dipropetryn_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16) INCHIAUX=NPWMZOGDXOFZIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938232 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938232 SCANS=4451 40.073601 327.649994 40.2864 383.230011 40.589802 313.100006 40.698399 253.050003 41.038601 7893.990234 41.406502 296.980011 43.027302 1336.099976 43.029099 30335.599609 43.054401 6473.890137 44.092602 284.51001 44.940498 287.029999 45.441898 297.130005 47.7071 276.329987 52.236698 338.640015 52.706402 375.549988 52.916401 299.540009 52.917198 1347.48999 52.918201 3151.199951 52.919399 3647.139893 52.920601 312.540009 52.922199 633.150024 55.0541 1307.709961 55.1898 206.720001 55.872299 240.399994 59.990501 3798.949951 60.868698 282.470001 61.525902 344.829987 67.054001 1226.780029 68.0243 269756.15625 69.069702 2025.290039 75.1549 239.529999 76.169098 196.289993 77.829102 310.859985 78.895401 309.73999 81.069702 2658.540039 81.447701 286.950012 83.085197 495.649994 84.985603 5407.160156 85.051003 14841.580078 85.075996 24369.269531 88.021599 8747.169922 90.680702 239.979996 91.518204 273.390015 95.085297 4822.799805 95.152298 296.25 96.171402 337.440002 97.101501 542.289978 100.210098 280.130005 102.004799 384.059998 102.0121 94380.5625 102.819504 259.720001 105.040604 279.769989 105.048203 36353.679688 109.101196 1833.73999 110.046303 19344.050781 110.071404 158966.859375 115.613899 290.73999 121.101097 471.559998 127.032898 1423.300049 127.0979 18153.380859 130.032104 595.919983 130.043503 178914.453125 130.950394 370.079987 138.370697 223.009995 143.026001 1426.839966 143.605301 322.049988 144.033997 833140.5 144.059204 88648.117188 152.079895 425.700012 152.093399 50349.28125 152.118393 120936.15625 152.133194 542.609985 154.663498 528.080017 163.115005 316.899994 171.507401 1258.420044 172.050201 859.929993 172.065399 1421479.25 172.091995 23589.519531 172.626404 421.959991 185.074005 2546.830078 186.0811 816309.625 186.100403 249.860001 186.710098 220.429993 194.140396 15469.450195 196.156906 606.390015 200.097595 326.040009 211.041901 238.809998 212.096497 1258.910034 213.338898 2821.669922 214.090897 227.990005 214.112396 1941586.5 214.889999 2665.26001 227.121704 1904.920044 228.128098 631890.8125 228.147507 403.48999 229.229401 281.549988 254.143097 593.219971 255.148102 1829.150024 256.159393 1611452.75 256.188904 659.659973 257.174896 1174.849976 END IONS BEGIN IONS TITLE=CCMSLIB00013938233 PEPMASS=256.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dipropetryn_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16) INCHIAUX=NPWMZOGDXOFZIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938233 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938233 SCANS=4452 41.036999 713.789978 41.038502 38113.640625 42.294399 394.470001 42.484901 404.679993 43.029099 186942.796875 43.054199 28967.109375 52.917301 3993.169922 52.918098 9107.55957 52.9189 5638.459961 52.919701 5045.830078 55.0541 2073.610107 58.065102 5286.830078 59.990299 32759.279297 60.055698 1022.22998 63.026299 3528.090088 67.0541 3132.709961 67.885803 421.859985 68.0243 904709.3125 68.162399 379.369995 69.069702 1498.949951 77.016701 20803.939453 81.069801 3067.76001 83.242798 354.549988 84.979797 426.980011 84.985497 55083.980469 85.050903 160633.765625 85.0569 626.840027 85.075996 52128.210938 85.081703 535.890015 86.035004 1840.199951 88.0215 37160.179688 93.5252 395.23999 95.085503 4642.25 97.4655 433.470001 101.758003 713.73999 102.005501 638.25 102.0121 974900.625 105.040604 822.330017 105.048203 120997.273438 105.056 1539.640015 109.101402 1042.670044 110.037598 1121.359985 110.046204 120148.0 110.071404 129501.367188 111.054497 1146.670044 112.061699 3611.659912 127.007599 2366.26001 127.032799 9217.790039 127.098 35080.988281 128.056595 3162.199951 130.043503 451676.875 143.026505 6526.060059 143.124802 380.079987 143.607803 5152.160156 144.033997 3383634.5 144.0457 623.210022 144.059296 143582.453125 144.462799 5431.709961 149.565903 382.070007 152.093307 74496.28125 152.118393 26546.089844 154.109207 390.929993 169.054092 511.839996 170.048096 1193.27002 171.509094 525.590027 172.065399 1266016.625 172.624893 1801.76001 184.065796 707.47998 185.073196 1410.410034 186.0811 819887.25 194.140701 3872.679932 212.098007 1213.109985 214.112503 405564.125 228.128098 147615.421875 236.427307 360.73999 256.159607 60505.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013938234 PEPMASS=256.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dipropetryn_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16) INCHIAUX=NPWMZOGDXOFZIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938234 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938234 SCANS=4453 41.038399 57608.441406 43.0289 448406.53125 43.031101 8340.480469 43.032101 4551.799805 43.0541 33725.460938 52.917702 10818.69043 52.919201 11133.780273 55.054199 2283.159912 58.064999 8295.280273 59.990101 118495.796875 60.0555 9945.480469 63.0261 10743.219727 67.0541 3315.469971 67.885696 2136.550049 68.0242 1341686.75 68.028297 6846.859863 68.030403 5234.25 77.016602 54506.019531 84.985397 156481.796875 85.050697 414538.125 85.075897 25153.980469 86.034798 5460.640137 88.0214 64398.78125 101.757698 3955.0 102.012001 2538667.5 102.267403 4164.959961 105.048103 84763.820312 110.046097 223469.796875 110.071198 23836.169922 112.061798 5636.0 127.007401 9727.290039 127.0327 5266.660156 127.0979 15226.610352 128.056702 11882.339844 130.043396 282415.875 143.026398 8916.299805 143.607101 4400.890137 144.033997 2527747.5 144.059692 41991.828125 144.462601 3935.189941 152.093201 17110.439453 172.065399 215213.78125 186.0811 149349.765625 214.112396 18461.759766 228.128403 6791.140137 END IONS BEGIN IONS TITLE=CCMSLIB00013938235 PEPMASS=256.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dipropetryn_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16) INCHIAUX=NPWMZOGDXOFZIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938235 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938235 SCANS=4454 41.038399 64478.761719 43.0289 747886.25 43.031101 23587.910156 43.032101 14747.610352 43.0541 34228.359375 52.9184 13251.179688 59.990101 231068.34375 60.0555 15159.790039 68.024101 1663272.0 77.016602 60363.460938 84.985298 354547.21875 85.050697 488637.5625 88.0214 43457.289062 102.011902 2727285.75 105.047997 32591.720703 110.045998 220009.796875 127.007301 11861.429688 130.043304 85722.132812 144.033905 845964.1875 172.065308 17817.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013938236 PEPMASS=256.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dipropetryn_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16) INCHIAUX=NPWMZOGDXOFZIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938236 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938236 SCANS=4455 41.038399 70088.679688 43.0289 1024661.625 43.031101 34842.339844 43.032101 25696.929688 43.0541 32296.699219 59.990002 336596.875 60.055401 13289.110352 68.024101 1845791.375 77.016602 40009.570312 84.985298 658835.3125 85.050697 346155.3125 88.0214 18607.390625 102.011902 1798234.75 110.045998 122940.53125 130.043304 16927.669922 144.033798 178958.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938237 PEPMASS=256.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dipropetryn_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC1=NC(NC(C)C)=NC(NC(C)C)=N1 INCHI=InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16) INCHIAUX=NPWMZOGDXOFZIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938237 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938237 SCANS=4456 59.9902 276257.96875 68.0243 1652802.25 77.016701 36457.558594 84.985497 606015.5 85.050797 302169.625 88.0215 33799.640625 102.012001 1641472.375 105.048103 54948.671875 110.046097 145135.34375 110.071297 36725.109375 130.043503 210150.3125 144.033997 1919838.5 144.059601 56260.148438 147.678894 25397.259766 147.700806 32427.789062 152.093307 26397.470703 172.065399 425532.53125 186.0811 294038.6875 214.112396 101066.460938 228.128098 39989.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013938238 PEPMASS=212.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isouron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=NOC(=C1)C(C)(C)C INCHI=InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) INCHIAUX=JLLJHQLUZAKJFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938238 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938238 SCANS=4457 46.065102 745124.6875 57.069801 276152.8125 71.060303 32139.650391 72.044403 1048069.8125 98.096397 32836.558594 124.075798 79705.890625 128.082001 159472.5625 142.086395 50994.441406 167.081696 2245183.5 169.133698 29946.859375 194.129105 24789.910156 197.115906 18952.650391 212.139694 5407278.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938239 PEPMASS=212.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isouron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=NOC(=C1)C(C)(C)C INCHI=InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) INCHIAUX=JLLJHQLUZAKJFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938239 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938239 SCANS=4458 41.038601 16240.959961 43.017799 7256.660156 44.0495 28918.650391 46.065102 597691.5 57.069801 349145.5 69.9925 7038.109863 71.060402 25287.429688 72.044296 2894386.5 79.054199 14097.740234 81.069901 29154.380859 82.065201 8391.120117 83.060402 7120.089844 87.067902 11587.990234 96.080803 28411.660156 98.096497 21841.490234 99.0802 9304.599609 124.075798 98336.328125 125.071098 7998.299805 127.074203 8330.049805 128.082001 116079.03125 140.045593 25015.720703 141.138901 6837.810059 142.086395 24416.839844 167.081696 2127403.75 169.133698 10247.830078 194.128998 26482.769531 197.116104 14320.30957 212.139694 199503.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013938240 PEPMASS=212.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isouron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=NOC(=C1)C(C)(C)C INCHI=InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) INCHIAUX=JLLJHQLUZAKJFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938240 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938240 SCANS=4459 41.038399 33163.988281 42.033699 14407.240234 43.0177 34740.589844 44.049301 38062.429688 46.064899 456588.5625 46.067402 16693.720703 46.068501 11056.379883 52.917999 9712.700195 52.919201 10231.290039 53.038502 3071.26001 55.054001 9936.549805 56.012901 19912.859375 57.069698 447887.8125 68.013 8428.889648 69.008102 17603.060547 69.069702 7353.839844 69.992203 46878.738281 71.060204 24886.820312 71.892899 2601.280029 72.044197 3578708.25 79.054001 51869.230469 80.0495 2526.100098 81.057098 20576.609375 81.069702 29417.939453 82.064903 26206.230469 83.060204 8579.450195 84.044197 3459.389893 87.067902 3270.209961 94.065201 2705.0 96.080597 29955.539062 98.096298 5272.759766 99.018799 4564.620117 99.079903 6456.970215 106.065002 6589.450195 111.018898 13146.030273 113.058601 2988.870117 124.075699 31559.169922 125.070999 12243.349609 127.074097 4751.620117 128.081894 35565.480469 140.045502 34966.351562 142.086304 8560.459961 152.058197 3111.72998 167.081696 854092.4375 194.129105 12878.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013938241 PEPMASS=212.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isouron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=NOC(=C1)C(C)(C)C INCHI=InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) INCHIAUX=JLLJHQLUZAKJFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938241 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938241 SCANS=4460 41.038399 52767.480469 42.033699 25084.179688 43.0177 40961.191406 44.049301 61651.148438 46.064999 418051.125 46.067299 10213.339844 46.068401 5264.970215 52.9175 6873.560059 52.918301 5689.180176 52.919399 9003.320312 53.038502 6758.5 55.0541 8026.200195 56.012901 54475.511719 57.069698 410114.25 68.013 13447.209961 69.008202 35169.46875 69.044601 4793.350098 69.069702 4702.040039 69.992203 80146.84375 71.060204 26276.800781 71.893204 3261.120117 72.044197 3447078.75 72.051102 2801.439941 77.038498 5671.0 79.0541 45142.328125 80.0494 9315.450195 81.057098 23855.640625 81.069702 12068.839844 82.065002 21935.849609 83.060204 5054.379883 95.049103 8547.240234 96.068199 4244.549805 96.080704 11513.419922 97.039703 3689.22998 111.018799 14242.230469 112.0504 4745.649902 124.075798 6643.629883 125.070999 3755.159912 128.082001 5437.799805 140.045502 18104.429688 167.081696 120949.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013938242 PEPMASS=212.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isouron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=NOC(=C1)C(C)(C)C INCHI=InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) INCHIAUX=JLLJHQLUZAKJFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938242 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938242 SCANS=4461 41.038399 53516.710938 42.033699 39008.769531 43.0177 31718.470703 43.0415 4386.580078 44.049301 81302.0 46.064999 369427.59375 46.067299 6159.129883 46.068501 2870.01001 52.917301 3916.899902 52.918499 12218.05957 52.919601 6108.22998 53.038502 6901.410156 54.033699 3123.320068 55.0541 5936.359863 56.012901 104118.257812 57.069698 239223.21875 68.012901 13835.860352 69.008102 41841.511719 69.044502 9100.219727 69.992203 76585.140625 71.060204 24210.5 71.893402 2814.379883 72.044197 2804447.75 72.195702 2735.090088 77.038498 6803.450195 79.054001 20827.730469 80.049301 14160.05957 81.057098 15208.299805 81.069603 2962.719971 82.064903 9917.389648 95.049004 11365.230469 95.060097 4822.939941 96.080704 2071.629883 97.039597 2609.179932 111.0187 8145.140137 112.0504 3186.379883 140.045395 3469.189941 167.081604 7444.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013938243 PEPMASS=212.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isouron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=NOC(=C1)C(C)(C)C INCHI=InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) INCHIAUX=JLLJHQLUZAKJFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938243 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938243 SCANS=4462 41.038399 49017.210938 42.0336 53131.839844 43.0177 26398.949219 43.0415 5559.120117 44.049301 85024.570312 46.064899 309468.71875 46.067299 9843.80957 46.068501 4125.060059 52.917702 8970.419922 52.919201 13180.129883 53.038399 5612.629883 54.033699 3529.110107 55.0289 2678.030029 55.054001 4336.290039 56.012901 156725.421875 57.069698 110829.632812 68.012901 14266.849609 69.008102 44724.640625 69.044502 8227.179688 69.992104 64848.011719 71.060097 21613.849609 72.044098 1936447.25 77.038399 6053.330078 79.054001 7279.149902 80.049202 16756.109375 81.056999 5977.080078 82.065002 4624.040039 95.048897 10590.209961 95.060097 5529.259766 111.018799 3223.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013938244 PEPMASS=212.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Isouron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=NOC(=C1)C(C)(C)C INCHI=InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) INCHIAUX=JLLJHQLUZAKJFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938244 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938244 SCANS=4463 41.038399 34215.980469 42.033699 39577.199219 43.0177 25921.199219 44.049301 54933.578125 46.064899 278940.6875 46.067299 7584.290039 53.038502 5283.189941 55.0541 4529.25 56.012901 100084.210938 57.069698 200191.125 68.012901 13126.44043 69.008102 31984.669922 69.044601 4500.319824 69.992203 56375.050781 71.060204 18695.109375 72.044197 2087500.875 79.054001 21883.789062 80.049301 10652.849609 81.057098 11710.610352 81.069702 6281.279785 82.065002 11499.05957 95.049103 7391.830078 95.060204 3779.459961 96.080704 6716.390137 111.0187 7526.810059 124.075699 4537.359863 128.081894 4655.060059 140.045502 9945.129883 147.666901 6732.0 147.6772 10316.290039 147.697403 10445.219727 147.707993 9837.799805 167.081696 125029.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013938245 PEPMASS=351.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monosulfuron ester_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC=N1 INCHI=InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20) INCHIAUX=VGBNSONMEGTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938245 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938245 SCANS=4464 52.917198 2816.030029 52.918098 4995.919922 52.9188 14131.049805 52.919701 6214.490234 110.070999 115385.75 111.055099 4285.160156 135.043793 4912.140137 135.658401 3374.48999 136.0504 4016582.75 199.006104 320423.5625 216.0327 8780.959961 319.050598 36049.519531 351.076996 61520.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013938246 PEPMASS=351.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monosulfuron ester_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC=N1 INCHI=InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20) INCHIAUX=VGBNSONMEGTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938246 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938246 SCANS=4465 52.917801 5959.620117 52.919899 3202.459961 68.049301 2290.429932 79.054398 1386.569946 93.044701 6880.759766 110.071098 179801.828125 111.055099 34997.941406 135.044006 167776.34375 135.658096 3491.379883 136.0504 4107140.75 136.444595 4001.689941 154.665695 1346.569946 184.006393 18694.779297 199.006104 540680.75 209.985703 11237.070312 216.0336 1440.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013938247 PEPMASS=351.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monosulfuron ester_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC=N1 INCHI=InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20) INCHIAUX=VGBNSONMEGTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938247 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938247 SCANS=4466 52.917599 11523.320312 52.918301 5085.810059 52.919102 4401.330078 52.9198 5363.350098 66.0336 8490.629883 68.049202 28459.359375 77.0383 38536.171875 78.984703 6012.830078 79.054001 37971.871094 92.025497 7116.040039 93.044601 25627.460938 95.048897 80676.546875 105.033302 4505.069824 105.0448 7836.089844 107.048897 10293.969727 110.071098 200200.3125 111.055099 322019.25 120.020401 7258.549805 120.044296 10474.19043 135.044006 702612.9375 135.659103 3885.590088 136.050507 3392155.25 136.443695 4186.589844 146.023697 7495.569824 184.006302 27789.619141 199.006104 258891.203125 209.985703 13310.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013938248 PEPMASS=351.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monosulfuron ester_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC=N1 INCHI=InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20) INCHIAUX=VGBNSONMEGTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938248 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938248 SCANS=4467 66.033699 47111.941406 68.0494 95619.296875 77.038498 166489.84375 79.0541 84781.359375 90.033798 17474.369141 92.025597 44394.609375 93.044701 106561.976562 95.049103 329913.0625 105.0336 22793.5 105.044701 41146.449219 107.049202 16084.330078 110.071297 187735.015625 111.055298 1014759.875 120.020699 20567.060547 120.044601 31481.109375 135.044205 570956.9375 136.050705 2128468.25 146.024002 12481.620117 184.006699 12618.330078 199.0065 41843.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013938249 PEPMASS=351.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monosulfuron ester_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC=N1 INCHI=InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20) INCHIAUX=VGBNSONMEGTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938249 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938249 SCANS=4468 66.0336 150697.3125 68.049202 152125.015625 77.0383 274308.59375 79.054001 70311.640625 90.0336 40019.480469 92.025398 136500.6875 93.044502 255450.78125 95.048897 526928.1875 105.044601 65970.742188 110.071098 147402.375 111.055099 1460621.375 120.044197 32747.5 135.0439 220273.6875 136.0504 993650.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013938250 PEPMASS=351.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monosulfuron ester_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC=N1 INCHI=InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20) INCHIAUX=VGBNSONMEGTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938250 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938250 SCANS=4469 51.022701 67053.71875 56.049301 35556.601562 66.0336 318803.65625 68.049202 145950.640625 77.0383 315289.28125 79.054001 34865.351562 90.0336 49704.070312 92.025398 241537.515625 93.044502 378472.40625 95.048897 561788.3125 105.044601 69952.226562 110.071098 87268.84375 111.055099 1259475.125 135.044006 52457.300781 136.050507 336488.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013938251 PEPMASS=351.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monosulfuron ester_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC=N1 INCHI=InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20) INCHIAUX=VGBNSONMEGTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938251 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938251 SCANS=4470 51.022701 52160.339844 66.0336 191204.453125 68.049202 70491.367188 77.0383 181022.125 79.054001 39711.25 90.0336 26992.339844 92.025398 136244.703125 93.044502 166960.046875 95.048897 292462.46875 105.044502 42425.398438 110.071098 124105.117188 111.055099 755777.625 135.044006 346187.84375 136.050507 1670727.0 199.006104 168345.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013938252 PEPMASS=210.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Chloro-N-cyclopentylbenzylamine; Pencycuron-PB-amine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CNC2CCCC2)C=C1 INCHI=InChI=1S/C12H16ClN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2 INCHIAUX=XIXHUNCZQIRQOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938252 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938252 SCANS=4471 52.917702 7131.609863 52.918499 6968.100098 52.919201 7932.580078 52.919899 3230.899902 63.023201 2121.840088 69.069801 9322.219727 84.075401 1759.790039 84.080498 179503.953125 89.038696 8659.669922 90.0467 1155.449951 121.028397 1617.829956 124.669601 2932.780029 125.015099 8182279.0 125.361801 3335.459961 126.017998 1459.609985 142.041794 79269.359375 210.104599 3375915.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938253 PEPMASS=210.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Chloro-N-cyclopentylbenzylamine; Pencycuron-PB-amine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CNC2CCCC2)C=C1 INCHI=InChI=1S/C12H16ClN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2 INCHIAUX=XIXHUNCZQIRQOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938253 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938253 SCANS=4472 40.140099 157.309998 40.237499 154.220001 40.289902 162.059998 40.616798 161.240005 40.6418 153.589996 40.669998 163.220001 40.720798 155.160004 40.8531 168.009995 41.038601 2838.23999 41.100201 179.830002 41.1203 149.929993 41.169102 157.860001 41.321301 164.929993 41.369202 146.240005 41.4105 188.479996 41.4408 149.179993 41.516499 134.580002 41.626999 153.119995 41.792599 165.990005 41.815102 145.160004 42.0597 165.869995 42.087399 152.470001 42.161201 177.110001 42.314499 136.979996 42.784698 157.619995 42.917599 154.919998 43.058498 146.360001 43.098202 174.839996 43.382099 184.619995 43.445999 155.460007 43.451199 166.550003 43.491901 152.419998 43.613998 192.850006 43.720798 158.619995 43.7239 145.330002 44.0196 154.5 44.5532 154.869995 44.599098 165.210007 45.052502 157.720001 45.1134 171.630005 45.280899 147.979996 45.645901 158.399994 45.651501 151.619995 46.098801 181.759995 46.189999 192.649994 46.696701 152.279999 46.760502 172.860001 46.883202 158.550003 46.963402 162.350006 47.206402 182.679993 47.273499 170.279999 47.348598 163.220001 47.4566 154.309998 47.8526 146.350006 47.871899 174.970001 48.168598 171.240005 48.1758 150.75 48.323399 149.229996 48.333099 167.309998 48.48 147.410004 48.893002 171.899994 48.9547 166.520004 49.065399 159.820007 49.075199 160.050003 49.2066 153.779999 49.523201 170.759995 49.523899 150.229996 49.601799 150.460007 49.665001 190.550003 49.742001 141.729996 49.7658 156.919998 50.008301 154.490005 50.015301 1370.459961 50.212502 150.059998 50.415501 155.520004 50.604099 141.899994 51.023102 801.640015 51.108002 163.229996 51.1898 199.399994 51.265301 173.940002 51.335899 153.960007 51.486099 173.389999 51.929298 180.199997 51.970699 228.289993 52.005501 184.639999 52.011799 176.380005 52.4188 146.339996 52.526699 169.850006 52.916801 188.490005 52.9175 4043.600098 52.918499 2351.600098 52.9193 1807.22998 52.920101 2235.469971 52.944801 153.860001 53.019798 163.279999 53.0979 166.770004 53.123199 162.210007 53.289101 159.270004 53.360901 153.210007 53.4725 162.679993 53.491901 187.990005 53.565899 155.009995 54.069 167.899994 54.737 182.910004 54.7999 183.009995 54.900501 177.110001 55.129902 145.649994 55.477402 173.830002 55.930401 204.919998 56.022099 169.809998 56.612301 170.369995 56.699001 209.550003 56.719398 261.799988 56.727798 204.100006 56.9533 154.669998 57.144299 161.770004 58.131302 163.350006 58.225601 165.710007 58.2976 142.270004 58.3592 178.080002 58.389599 155.830002 58.391701 191.330002 58.4389 155.869995 59.229801 153.929993 59.244598 169.779999 59.655899 144.259995 60.055199 155.740005 60.406799 200.720001 61.096802 169.960007 61.123402 166.740005 61.175598 165.509995 61.254799 160.570007 61.453701 176.080002 61.920101 179.619995 61.931599 177.710007 62.015598 387.559998 62.281799 162.630005 62.328899 192.460007 62.437099 184.210007 62.782101 166.889999 63.023201 5373.700195 63.431702 170.429993 64.294899 156.809998 64.738503 176.039993 64.971802 167.690002 65.098801 158.229996 65.924004 157.160004 65.928596 170.419998 66.334999 173.259995 66.766701 227.929993 66.996399 170.429993 67.0541 3553.5 67.219299 173.179993 67.453903 208.389999 67.647697 192.300003 67.677696 197.050003 67.783798 184.970001 68.036301 176.509995 68.175201 177.089996 68.201103 199.550003 68.501999 157.660004 68.713203 180.830002 69.017601 176.479996 69.069702 27868.130859 69.233498 161.75 69.337601 173.779999 69.344002 185.130005 69.499496 185.309998 69.514297 173.160004 69.519798 160.110001 69.788101 181.699997 70.116096 145.970001 71.024498 162.100006 71.496597 159.899994 72.164001 172.169998 72.185402 160.720001 72.682602 167.130005 72.872498 178.419998 72.9842 2767.530029 73.169197 168.820007 73.2285 153.460007 73.694199 219.660004 73.838799 196.779999 73.8834 163.300003 74.180298 156.470001 74.455498 185.539993 75.007896 168.639999 75.023804 161.589996 75.295601 351.579987 75.554199 210.789993 75.7276 164.389999 76.307098 172.990005 76.800003 172.960007 77.739502 189.820007 78.063599 168.800003 79.056602 155.639999 79.609703 168.050003 79.8573 156.940002 80.143303 178.610001 80.579102 332.829987 80.846298 171.100006 81.470901 178.360001 81.570297 169.520004 82.821899 145.600006 83.559196 149.990005 84.0755 1172.430054 84.080597 89323.398438 84.092697 185.550003 84.111198 160.610001 84.752098 153.679993 85.606102 179.710007 87.022903 160.479996 87.694298 160.710007 88.300903 158.360001 88.592796 200.589996 88.616096 138.960007 88.688599 174.110001 89.032501 155.919998 89.038696 20586.330078 89.536201 157.740005 89.889198 185.699997 89.974098 191.460007 90.0467 4788.830078 90.717697 137.970001 90.7481 162.940002 91.120796 228.419998 91.180496 184.089996 92.131302 159.440002 92.581902 190.300003 92.771797 170.529999 93.273598 195.399994 93.837196 211.550003 94.124901 168.350006 94.211304 156.279999 95.640404 186.809998 95.971802 158.220001 96.036201 163.279999 96.248802 162.160004 96.606598 172.5 96.8713 184.330002 96.921898 168.020004 98.025002 189.130005 98.999802 6364.890137 99.035301 183.220001 99.2201 153.100006 99.881104 165.339996 100.344101 176.320007 100.980698 167.690002 100.9972 179.630005 101.186897 170.910004 101.871201 157.910004 102.065697 187.779999 102.458702 169.869995 102.844002 165.0 103.100304 174.399994 103.516296 194.610001 104.0476 159.679993 105.710098 191.070007 106.719498 201.029999 106.822403 166.139999 106.895599 164.619995 107.835999 157.210007 108.518898 204.710007 108.833504 166.660004 110.350304 175.139999 113.347504 174.139999 113.609497 180.029999 113.6866 162.770004 114.249496 167.660004 114.429199 162.470001 116.242302 163.029999 116.435097 156.850006 116.989197 151.899994 117.245903 166.070007 118.375 167.139999 118.963402 169.410004 121.028099 1407.430054 122.141701 192.110001 122.691399 193.800003 122.696297 188.220001 122.904404 169.25 123.450302 151.649994 124.007202 1764.780029 124.670197 10336.429688 124.845596 166.169998 125.004799 221.789993 125.015297 10498938.0 125.024902 241.149994 125.182701 225.949997 125.361603 10378.179688 125.8899 154.199997 126.018501 3946.909912 128.666702 169.080002 131.854095 190.029999 131.919403 182.770004 132.745193 168.880005 135.165405 167.679993 138.0392 200.720001 141.575104 193.539993 142.034897 156.410004 142.041702 6699.470215 145.179794 177.190002 146.397598 165.850006 151.346497 186.699997 152.150101 175.949997 154.169601 178.5 154.580902 180.949997 155.002594 169.889999 155.131699 166.919998 158.1987 188.910004 162.329605 151.419998 163.035599 184.880005 164.464706 156.210007 164.966095 200.679993 166.329498 219.5 166.762497 166.75 168.877197 180.710007 169.180099 162.970001 169.437103 167.490005 169.684692 189.479996 170.764297 150.149994 170.928894 200.649994 173.549393 169.5 173.811203 248.830002 177.127396 177.809998 180.276596 175.080002 184.883194 181.520004 186.702194 151.570007 188.306198 163.639999 188.611801 192.130005 190.303604 206.759995 190.374603 178.639999 191.266006 155.960007 193.1922 171.169998 194.225693 173.089996 195.407898 166.830002 195.895905 190.0 196.108505 166.929993 196.617798 182.550003 197.358597 180.850006 197.638 196.470001 198.0177 210.410004 198.895599 181.139999 199.287094 187.600006 204.360504 162.0 205.172394 187.130005 205.345093 183.929993 206.844193 211.960007 210.104797 88370.96875 210.125793 798.400024 211.495102 187.979996 212.958801 180.190002 213.590302 155.830002 218.772003 182.880005 219.660599 200.380005 219.761902 211.350006 220.832306 196.460007 END IONS BEGIN IONS TITLE=CCMSLIB00013938254 PEPMASS=210.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Chloro-N-cyclopentylbenzylamine; Pencycuron-PB-amine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CNC2CCCC2)C=C1 INCHI=InChI=1S/C12H16ClN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2 INCHIAUX=XIXHUNCZQIRQOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938254 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938254 SCANS=4473 41.038502 9946.150391 52.9174 4964.279785 52.918301 6918.540039 52.918999 4457.169922 52.919498 4024.100098 63.023102 7994.75 67.0541 6777.049805 69.069702 32279.259766 72.9841 3913.75 84.080704 41792.058594 89.038498 168671.515625 90.046402 26885.269531 98.999603 61017.371094 124.669899 11201.660156 125.015297 10446606.0 125.362198 11647.320312 126.018402 3631.689941 END IONS BEGIN IONS TITLE=CCMSLIB00013938255 PEPMASS=210.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Chloro-N-cyclopentylbenzylamine; Pencycuron-PB-amine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CNC2CCCC2)C=C1 INCHI=InChI=1S/C12H16ClN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2 INCHIAUX=XIXHUNCZQIRQOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938255 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938255 SCANS=4474 41.038502 18280.039062 50.015301 1727.959961 52.917301 3382.870117 52.9179 4898.910156 52.918598 7891.759766 52.919498 5786.129883 62.015301 1663.869995 63.0229 30709.660156 65.038399 18731.769531 67.0541 10044.55957 69.069702 22159.429688 72.984001 11215.400391 74.999496 11797.660156 79.0541 2798.02002 84.080597 18985.789062 89.038498 942940.25 90.046303 222555.4375 90.053001 2944.320068 98.999496 426734.15625 124.669502 9292.5 124.672699 1296.359985 125.015297 8813311.0 125.362198 9989.709961 126.018501 1975.449951 END IONS BEGIN IONS TITLE=CCMSLIB00013938256 PEPMASS=210.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Chloro-N-cyclopentylbenzylamine; Pencycuron-PB-amine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CNC2CCCC2)C=C1 INCHI=InChI=1S/C12H16ClN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2 INCHIAUX=XIXHUNCZQIRQOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938256 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938256 SCANS=4475 41.038502 26906.539062 48.983898 3202.040039 50.015202 3224.070068 51.023102 1293.790039 52.9174 6331.660156 52.918201 7170.279785 52.9189 4033.590088 52.919701 4555.240234 62.015099 7541.299805 63.0228 146178.546875 63.026501 665.76001 64.030899 1648.47998 65.038399 74664.351562 67.0541 7532.399902 69.069702 14122.200195 72.979797 1679.949951 72.983803 67501.617188 74.995399 884.390015 74.999496 55934.53125 79.054199 4233.779785 84.080498 6882.100098 89.032799 850.419983 89.038498 2057391.625 89.2472 755.609985 90.040199 611.039978 90.046303 731791.25 90.052696 7118.259766 90.056099 5310.049805 96.983803 8000.740234 98.993401 937.289978 98.999496 1183961.625 124.006798 707.690002 124.669601 5037.02002 125.015297 5766085.5 125.362198 4233.509766 125.365303 811.549988 END IONS BEGIN IONS TITLE=CCMSLIB00013938257 PEPMASS=210.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Chloro-N-cyclopentylbenzylamine; Pencycuron-PB-amine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CNC2CCCC2)C=C1 INCHI=InChI=1S/C12H16ClN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2 INCHIAUX=XIXHUNCZQIRQOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938257 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938257 SCANS=4476 41.038399 34316.710938 46.9683 355.220001 48.983799 19131.460938 50.015202 4233.299805 51.022999 1981.780029 52.9174 4677.009766 52.918201 6545.27002 52.918999 6671.040039 52.9198 4184.419922 55.017799 853.599976 61.007198 830.330017 62.014999 23126.730469 63.0228 430701.78125 63.026501 590.700012 64.030602 13438.879883 65.038399 137181.71875 67.0541 3752.800049 69.069702 6258.290039 72.983803 245422.875 72.988403 592.619995 74.995399 1143.189941 74.999397 109110.882812 75.004402 951.150024 77.038101 421.279999 79.0541 3889.75 84.080498 1174.390015 88.030197 968.090027 88.830704 1295.430054 89.0327 527.669983 89.038498 2604584.25 89.247498 1170.869995 90.046303 1122530.0 90.052902 594.719971 96.983803 24015.460938 98.992996 505.720001 98.999496 1644955.5 99.2453 507.709991 103.029602 376.670013 124.669296 1105.869995 125.015198 2750022.25 125.024597 295.859985 125.363701 859.169983 END IONS BEGIN IONS TITLE=CCMSLIB00013938258 PEPMASS=210.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4-Chloro-N-cyclopentylbenzylamine; Pencycuron-PB-amine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CNC2CCCC2)C=C1 INCHI=InChI=1S/C12H16ClN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2 INCHIAUX=XIXHUNCZQIRQOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938258 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938258 SCANS=4477 41.038399 23030.230469 46.968201 12760.169922 48.983799 62818.738281 50.014999 15055.849609 51.0228 14092.169922 61.007099 11899.860352 62.0149 96213.632812 63.022701 523301.375 64.030602 36536.070312 65.038399 69215.507812 67.0541 4076.639893 69.069702 12169.339844 72.983704 362543.03125 74.015099 3842.100098 74.999397 55690.390625 75.022797 9977.80957 84.080498 10335.80957 89.038399 1580470.625 90.046204 492383.9375 90.052696 6217.720215 90.056099 3775.580078 96.983704 16610.349609 98.999397 781865.125 125.015198 4620048.0 147.665894 4853.459961 147.671707 8018.209961 147.679306 9067.860352 147.695801 9622.580078 147.702896 8581.099609 147.708496 4978.720215 END IONS BEGIN IONS TITLE=CCMSLIB00013938259 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenisopham_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(=O)OC1=CC=CC(NC(=O)OC(C)C)=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) INCHIAUX=PWEOEHNGYFXZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938259 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938259 SCANS=4478 52.917301 4288.140137 52.9179 8401.459961 52.918301 4230.620117 52.9193 7345.399902 52.9198 2745.709961 52.920399 2590.590088 120.044502 152005.4375 148.075806 664057.5625 154.676407 1507.410034 166.086807 6720.779785 283.108307 46565.898438 301.118805 1546201.5 333.144806 3211.52002 343.16571 277177.03125 343.214813 1890.339966 END IONS BEGIN IONS TITLE=CCMSLIB00013938260 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenisopham_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(=O)OC1=CC=CC(NC(=O)OC(C)C)=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) INCHIAUX=PWEOEHNGYFXZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938260 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938260 SCANS=4479 52.916599 2638.159912 52.9174 3263.169922 52.918098 3519.5 52.919201 4481.790039 52.919899 5778.310059 77.038902 14457.530273 92.049301 51916.238281 95.049103 1857.949951 120.044403 1789277.375 147.631607 1935.069946 148.075806 4433472.0 148.5224 2082.939941 166.086502 25281.880859 283.108398 46849.269531 301.119202 172953.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013938261 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenisopham_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(=O)OC1=CC=CC(NC(=O)OC(C)C)=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) INCHIAUX=PWEOEHNGYFXZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938261 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938261 SCANS=4480 52.9175 6597.810059 52.9188 16092.080078 52.919601 3644.169922 52.9202 3191.459961 77.038696 49910.480469 92.0495 276840.625 95.049202 30632.410156 120.044601 4527965.0 120.370796 3479.679932 136.0392 3780.179932 138.055298 14030.709961 148.076004 2129376.0 166.087402 4445.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013938262 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenisopham_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(=O)OC1=CC=CC(NC(=O)OC(C)C)=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) INCHIAUX=PWEOEHNGYFXZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938262 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938262 SCANS=4481 51.022999 4401.939941 52.917198 3977.370117 52.918098 3568.909912 52.9188 4466.879883 52.919399 12824.740234 65.038498 11450.19043 77.038399 159603.5625 92.049301 745269.0625 95.043098 3318.699951 95.048897 226273.0625 105.044601 27856.339844 119.719299 4453.75 120.044197 5222722.5 120.371201 5059.850098 136.039505 4168.910156 138.054993 17301.939453 148.075607 362150.375 END IONS BEGIN IONS TITLE=CCMSLIB00013938263 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenisopham_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(=O)OC1=CC=CC(NC(=O)OC(C)C)=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) INCHIAUX=PWEOEHNGYFXZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938263 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938263 SCANS=4482 51.0229 21428.419922 52.917301 9891.480469 52.9188 5148.970215 52.9198 11514.980469 65.038498 36950.769531 77.038498 439086.59375 92.0494 1104863.625 95.049103 803517.25 105.044701 105910.59375 120.044502 3770340.75 138.055099 9872.740234 148.075897 31595.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013938264 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenisopham_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(=O)OC1=CC=CC(NC(=O)OC(C)C)=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) INCHIAUX=PWEOEHNGYFXZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938264 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938264 SCANS=4483 50.015099 7867.529785 51.0229 47376.359375 52.917301 10612.69043 52.918098 7507.959961 52.9188 3148.800049 52.9198 9390.769531 65.038597 82764.421875 77.0336 2674.469971 77.038597 755192.375 92.0495 944777.875 94.041496 4976.97998 95.049202 1371595.25 105.044899 179408.40625 106.065399 4353.839844 120.044601 1828898.875 138.055298 4480.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013938265 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenisopham_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(=O)OC1=CC=CC(NC(=O)OC(C)C)=C1)C1=CC=CC=C1 INCHI=InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) INCHIAUX=PWEOEHNGYFXZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938265 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938265 SCANS=4484 51.0228 71613.21875 52.917702 5786.209961 52.9188 10567.849609 52.919498 5601.049805 65.038399 78053.78125 77.038399 644694.125 92.049301 541190.25 95.048897 762896.4375 105.0373 3272.659912 105.044601 111242.46875 120.044296 2832229.25 138.054993 15063.339844 148.075699 910991.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938266 PEPMASS=602.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriflubenzoxim_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O/N=C/C4=CC=CC=C4C(F)(F)F)OC INCHI=InChI=1S/C27H22F3N5O8/c1-37-19-12-20(38-2)33-25(32-19)41-17-10-7-11-18(42-26-34-21(39-3)13-22(35-26)40-4)23(17)24(36)43-31-14-15-8-5-6-9-16(15)27(28,29)30/h5-14H,1-4H3/b31-14+ INCHIAUX=YKBOANIGYIONAL-XAZZYMPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938266 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938266 SCANS=4485 52.917702 20727.800781 52.9193 12220.620117 52.920399 2706.110107 154.662506 1419.25 154.678802 1747.829956 275.066193 28043.849609 413.109497 260786.09375 414.111908 1591.949951 END IONS BEGIN IONS TITLE=CCMSLIB00013938267 PEPMASS=602.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriflubenzoxim_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O/N=C/C4=CC=CC=C4C(F)(F)F)OC INCHI=InChI=1S/C27H22F3N5O8/c1-37-19-12-20(38-2)33-25(32-19)41-17-10-7-11-18(42-26-34-21(39-3)13-22(35-26)40-4)23(17)24(36)43-31-14-15-8-5-6-9-16(15)27(28,29)30/h5-14H,1-4H3/b31-14+ INCHIAUX=YKBOANIGYIONAL-XAZZYMPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938267 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938267 SCANS=4486 52.9174 8036.419922 52.919498 8759.900391 116.033897 9791.790039 139.050003 24152.5 140.033997 8556.759766 157.060501 4004.22998 171.076797 1395.26001 275.066315 43694.628906 289.082214 19111.699219 300.061096 7308.879883 312.096893 2066.610107 324.061707 1786.469971 337.092987 2667.320068 381.083313 12752.509766 413.109192 147620.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013938268 PEPMASS=602.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriflubenzoxim_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O/N=C/C4=CC=CC=C4C(F)(F)F)OC INCHI=InChI=1S/C27H22F3N5O8/c1-37-19-12-20(38-2)33-25(32-19)41-17-10-7-11-18(42-26-34-21(39-3)13-22(35-26)40-4)23(17)24(36)43-31-14-15-8-5-6-9-16(15)27(28,29)30/h5-14H,1-4H3/b31-14+ INCHIAUX=YKBOANIGYIONAL-XAZZYMPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938268 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938268 SCANS=4487 52.917702 19795.429688 52.9188 9973.339844 69.992104 7030.310059 72.044098 38442.25 114.054802 6458.120117 116.033997 53061.980469 119.012497 126366.929688 126.018303 14685.209961 139.050003 118580.070312 140.033997 43111.578125 157.060593 28495.199219 171.076294 64466.109375 243.0401 23515.669922 256.072113 7436.080078 257.056305 15956.509766 275.065887 35069.980469 280.071808 16098.509766 289.082306 95090.15625 300.061707 13580.769531 307.091492 7340.490234 312.098511 10619.320312 314.078613 6433.430176 324.061707 23488.550781 337.093689 7082.279785 370.10379 9066.339844 381.083313 21488.320312 413.109985 18449.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013938269 PEPMASS=602.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriflubenzoxim_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O/N=C/C4=CC=CC=C4C(F)(F)F)OC INCHI=InChI=1S/C27H22F3N5O8/c1-37-19-12-20(38-2)33-25(32-19)41-17-10-7-11-18(42-26-34-21(39-3)13-22(35-26)40-4)23(17)24(36)43-31-14-15-8-5-6-9-16(15)27(28,29)30/h5-14H,1-4H3/b31-14+ INCHIAUX=YKBOANIGYIONAL-XAZZYMPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938269 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938269 SCANS=4488 52.9179 22733.839844 52.919601 12969.129883 69.992104 24969.720703 71.060097 13718.870117 72.044098 53000.691406 82.028503 13631.780273 83.023697 20474.949219 91.017601 38901.898438 116.033997 41010.5 119.012604 396307.5 126.018501 33410.089844 139.050095 125176.75 140.034103 32225.369141 157.060699 25866.210938 171.055695 16585.279297 171.076401 122472.320312 185.071106 13875.759766 243.040405 20235.289062 257.055908 19478.050781 280.072388 17817.929688 289.082397 25284.810547 324.0625 16401.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013938270 PEPMASS=602.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriflubenzoxim_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O/N=C/C4=CC=CC=C4C(F)(F)F)OC INCHI=InChI=1S/C27H22F3N5O8/c1-37-19-12-20(38-2)33-25(32-19)41-17-10-7-11-18(42-26-34-21(39-3)13-22(35-26)40-4)23(17)24(36)43-31-14-15-8-5-6-9-16(15)27(28,29)30/h5-14H,1-4H3/b31-14+ INCHIAUX=YKBOANIGYIONAL-XAZZYMPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938270 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938270 SCANS=4489 52.919701 12947.429688 68.996902 20479.449219 69.992203 42575.570312 71.060303 28481.490234 72.044296 38642.488281 82.028603 19822.099609 83.023903 46492.210938 91.017799 103776.421875 116.034302 16008.200195 116.0494 18553.669922 119.012802 384612.65625 126.0187 37833.28125 128.049606 17457.400391 139.050293 94647.4375 140.0345 13953.910156 144.044601 16847.490234 153.044907 24196.640625 155.060699 15368.530273 171.055801 24539.429688 171.076706 99977.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013938271 PEPMASS=602.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriflubenzoxim_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O/N=C/C4=CC=CC=C4C(F)(F)F)OC INCHI=InChI=1S/C27H22F3N5O8/c1-37-19-12-20(38-2)33-25(32-19)41-17-10-7-11-18(42-26-34-21(39-3)13-22(35-26)40-4)23(17)24(36)43-31-14-15-8-5-6-9-16(15)27(28,29)30/h5-14H,1-4H3/b31-14+ INCHIAUX=YKBOANIGYIONAL-XAZZYMPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938271 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938271 SCANS=4490 52.919399 16386.509766 63.0228 18390.0 68.996902 36414.789062 69.992203 48639.101562 71.060204 31088.839844 72.044197 23504.240234 82.028503 19832.839844 83.023804 71934.789062 89.038399 15545.879883 91.017601 162427.515625 93.008202 17370.050781 95.049004 12931.540039 107.012604 20317.419922 114.033798 26160.119141 116.0494 32456.300781 117.057297 17226.099609 119.012604 214390.6875 122.036102 17088.490234 126.018501 24200.75 128.049393 24506.849609 129.057205 15912.870117 130.065094 14453.509766 132.044495 13294.0 139.050201 47802.539062 141.044693 14535.240234 142.052597 16144.360352 144.044296 26149.130859 145.0522 14707.269531 146.060104 13377.349609 153.0448 31441.539062 155.060394 16094.679688 171.055496 22627.240234 171.076401 58627.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013938272 PEPMASS=602.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyriflubenzoxim_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O/N=C/C4=CC=CC=C4C(F)(F)F)OC INCHI=InChI=1S/C27H22F3N5O8/c1-37-19-12-20(38-2)33-25(32-19)41-17-10-7-11-18(42-26-34-21(39-3)13-22(35-26)40-4)23(17)24(36)43-31-14-15-8-5-6-9-16(15)27(28,29)30/h5-14H,1-4H3/b31-14+ INCHIAUX=YKBOANIGYIONAL-XAZZYMPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938272 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938272 SCANS=4491 91.017601 67096.28125 119.012604 261464.28125 139.050095 113643.773438 171.076294 126818.351562 243.0401 50798.730469 275.065796 137650.046875 280.071686 63646.980469 289.082214 227688.71875 300.061707 52391.488281 312.098114 64980.460938 324.061707 165114.046875 370.103607 77962.890625 381.083099 281436.0 413.109314 1745550.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938273 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pymetrozine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1 INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ INCHIAUX=QHMTXANCGGJZRX-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938273 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938273 SCANS=4492 79.041603 18962.300781 105.044502 3751223.25 106.047897 80620.789062 107.060097 123970.867188 134.071106 21211.929688 218.103699 1600982.0 219.1064 81907.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013938274 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pymetrozine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1 INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ INCHIAUX=QHMTXANCGGJZRX-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938274 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938274 SCANS=4493 51.0228 3889.280029 52.917198 5317.319824 52.918098 6449.080078 78.033699 11019.099609 79.041496 102667.023438 80.049301 41102.488281 92.049301 9818.75 93.057198 13458.299805 96.044197 8564.639648 98.034698 10913.129883 104.777199 5609.169922 105.044601 4948293.5 105.313004 5725.180176 106.041199 7581.72998 106.047997 118524.0625 107.060204 104349.640625 112.050499 5120.069824 114.065903 4118.899902 120.055496 9130.509766 134.071198 20231.759766 148.050705 5998.5 218.103806 97745.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013938275 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pymetrozine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1 INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ INCHIAUX=QHMTXANCGGJZRX-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938275 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938275 SCANS=4494 51.0228 18323.300781 52.918301 10255.509766 78.033699 88194.5 79.041496 254214.515625 80.049301 59072.949219 92.049301 19696.410156 93.057198 16502.210938 96.044197 55638.460938 98.034798 13866.580078 105.044601 5306225.5 106.041397 10629.19043 106.047997 130194.617188 107.060204 44146.488281 121.039597 9571.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013938276 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pymetrozine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1 INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ INCHIAUX=QHMTXANCGGJZRX-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938276 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938276 SCANS=4495 51.0228 76496.101562 52.9179 9722.05957 52.918701 6076.72998 53.038399 5468.169922 65.038399 6696.859863 78.033699 281121.90625 79.041496 389204.75 80.044899 6785.899902 80.049301 58557.621094 92.049301 22106.189453 93.057198 15659.55957 96.044197 138778.765625 98.034798 13834.589844 103.029099 5743.689941 105.044601 4610942.0 106.041496 10098.389648 106.047997 120574.617188 107.060303 17967.810547 120.055397 4813.97998 121.039597 29784.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013938277 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pymetrozine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1 INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ INCHIAUX=QHMTXANCGGJZRX-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938277 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938277 SCANS=4496 50.014999 17224.449219 51.0228 233418.125 52.018101 9727.280273 52.030602 18777.160156 52.916901 8629.259766 52.9179 4547.549805 52.919102 9683.370117 53.038399 7950.830078 65.038399 12717.139648 76.018097 7363.680176 78.033699 555312.6875 79.041496 507017.4375 80.0448 8182.410156 80.049301 44152.339844 92.049301 21497.980469 93.057198 12271.599609 96.044296 229596.90625 98.034698 8626.820312 103.028999 16413.039062 105.044601 3521078.5 106.041496 7924.029785 106.047997 92220.90625 107.060303 4351.419922 121.039597 56849.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013938278 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pymetrozine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1 INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ INCHIAUX=QHMTXANCGGJZRX-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938278 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938278 SCANS=4497 50.014999 40229.039062 51.0228 464838.53125 52.018101 22564.570312 52.030602 51984.851562 52.9179 10934.230469 52.918999 7511.390137 53.038399 10963.019531 65.038399 17840.109375 76.018097 16847.279297 78.033699 698511.875 79.041496 564726.875 80.0448 9839.55957 80.0494 32657.580078 92.0494 15857.389648 93.057198 7396.830078 96.044296 244076.265625 103.028999 30463.949219 105.044701 2366713.0 106.047997 60629.910156 121.039597 67082.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013938279 PEPMASS=218.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pymetrozine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1 INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+ INCHIAUX=QHMTXANCGGJZRX-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938279 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938279 SCANS=4498 50.014999 116423.507812 51.0228 443131.71875 52.018002 35061.210938 52.030602 105679.570312 65.038399 12822.44043 76.017998 29283.539062 78.033699 390663.3125 79.041496 392297.3125 80.049301 28380.449219 92.049301 14292.849609 93.057198 8109.629883 96.044296 150092.828125 103.0289 19598.259766 105.044601 2300446.0 106.047997 58805.238281 121.039597 38534.101562 147.660202 10841.120117 147.669601 23167.869141 147.678299 21940.609375 147.700394 22281.390625 147.708496 14256.549805 END IONS BEGIN IONS TITLE=CCMSLIB00013938280 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nitenpyram_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC1=CC=C(Cl)N=C1)C(\NC)=C\[N+]([O-])=O INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ INCHIAUX=CFRPSFYHXJZSBI-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938280 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938280 SCANS=4499 56.0494 201383.59375 70.052399 44363.75 85.039497 148640.21875 85.075897 48204.359375 86.083702 149675.328125 98.071198 72432.148438 99.055199 119407.6875 99.091599 655847.25 101.0345 35449.28125 112.0868 80243.828125 114.102501 81323.25 115.086502 69451.320312 126.010498 146324.984375 129.0896 175773.875 130.097397 231226.9375 160.086899 54663.03125 167.037003 50177.851562 169.052704 120246.0625 171.068298 65719.0 176.118301 46154.570312 188.118301 52407.46875 189.126099 334003.03125 190.133408 132642.671875 194.060593 185949.328125 195.0681 86573.273438 196.063797 340339.125 210.0793 122521.867188 224.095001 286442.625 225.102707 657302.9375 226.105896 42016.210938 237.090302 167469.71875 271.096008 138811.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013938281 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nitenpyram_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC1=CC=C(Cl)N=C1)C(\NC)=C\[N+]([O-])=O INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ INCHIAUX=CFRPSFYHXJZSBI-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938281 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938281 SCANS=4500 56.049301 677722.5625 58.064999 68279.898438 70.052399 69668.453125 85.039497 120062.460938 86.083702 125468.289062 98.071198 120279.117188 99.055199 60639.898438 99.091499 457544.1875 112.0868 119225.28125 114.102501 63875.449219 126.010399 411667.375 128.026093 53563.738281 139.005707 62786.070312 160.086899 77894.820312 169.052704 148676.59375 188.118195 85100.28125 189.125793 77970.929688 190.133698 117690.6875 194.060501 62451.300781 195.068207 61167.898438 196.063705 377455.1875 210.0793 96998.109375 224.094894 204779.3125 237.090195 195627.984375 END IONS BEGIN IONS TITLE=CCMSLIB00013938282 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nitenpyram_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC1=CC=C(Cl)N=C1)C(\NC)=C\[N+]([O-])=O INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ INCHIAUX=CFRPSFYHXJZSBI-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938282 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938282 SCANS=4501 42.033699 106405.273438 56.0494 1119988.5 57.044601 36768.519531 58.028599 36915.960938 58.064999 80756.046875 70.052399 55232.320312 71.023804 50060.929688 71.060303 42776.539062 85.039497 86061.828125 86.083702 47701.25 98.071198 121040.71875 99.091599 179486.125 111.079002 41969.289062 112.0868 70503.382812 126.010498 569663.4375 128.026093 51727.949219 139.005707 78484.421875 141.021393 43065.941406 153.021393 42190.089844 160.086899 107437.34375 166.016495 33701.960938 169.052795 125700.78125 179.037094 46732.53125 188.118301 63001.851562 190.133804 55469.308594 195.068497 34817.988281 196.063797 105367.25 209.059006 50918.511719 224.095093 115482.109375 237.090302 66843.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013938283 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nitenpyram_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC1=CC=C(Cl)N=C1)C(\NC)=C\[N+]([O-])=O INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ INCHIAUX=CFRPSFYHXJZSBI-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938283 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938283 SCANS=4502 42.033699 130345.609375 55.0289 34115.671875 56.049301 1192430.25 57.044498 53958.539062 58.0285 32942.921875 58.064899 72475.03125 70.052299 35222.460938 71.023804 38245.148438 71.060204 53574.46875 85.039398 56704.390625 90.033699 82131.90625 98.071098 91885.898438 98.999496 54648.648438 99.091499 47813.121094 126.010399 572801.125 128.026001 37629.609375 139.005707 89234.570312 141.021301 59449.148438 144.021103 36080.859375 153.021393 40247.941406 160.086899 102266.609375 169.052704 78539.578125 179.037094 55466.101562 224.0952 37861.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938284 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nitenpyram_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC1=CC=C(Cl)N=C1)C(\NC)=C\[N+]([O-])=O INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ INCHIAUX=CFRPSFYHXJZSBI-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938284 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938284 SCANS=4503 42.033699 149412.265625 55.0289 38740.691406 56.049301 1175037.625 57.044498 63729.078125 58.028599 28584.029297 58.064899 66578.84375 71.060204 41734.320312 72.983803 27925.660156 85.039398 38863.460938 90.033699 155702.453125 91.041496 31480.119141 98.071098 58757.539062 98.999397 141684.796875 126.010399 471452.71875 139.005707 86116.21875 141.021301 58180.289062 144.020996 41478.289062 153.021393 29709.529297 160.086899 67819.46875 165.021393 27906.070312 169.052704 34132.339844 179.037292 33883.628906 END IONS BEGIN IONS TITLE=CCMSLIB00013938285 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nitenpyram_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC1=CC=C(Cl)N=C1)C(\NC)=C\[N+]([O-])=O INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ INCHIAUX=CFRPSFYHXJZSBI-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938285 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938285 SCANS=4504 42.033699 155190.6875 55.0289 40216.019531 56.049301 1045162.8125 57.044601 65809.851562 58.064999 51177.570312 63.022701 37323.828125 72.983803 81927.867188 90.033699 192116.828125 91.041496 52787.238281 98.999496 222920.578125 126.010399 296051.625 138.010498 32494.609375 139.005707 66570.757812 141.021301 35079.300781 144.020996 30973.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013938286 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Nitenpyram_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC1=CC=C(Cl)N=C1)C(\NC)=C\[N+]([O-])=O INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ INCHIAUX=CFRPSFYHXJZSBI-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938286 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938286 SCANS=4505 55.0289 31941.669922 56.049301 807528.3125 57.044498 48717.328125 58.064999 39360.339844 63.022701 55667.171875 71.060204 23854.849609 72.983803 180564.4375 85.039497 25918.949219 90.033699 108101.75 91.041496 39671.128906 98.071098 40788.878906 98.999496 129994.742188 126.010399 282059.21875 139.005707 55407.230469 141.021393 30221.339844 147.668198 25286.509766 147.698807 29423.259766 160.086899 44832.898438 169.052795 34041.359375 179.037292 26432.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013938287 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadixyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C INCHI=InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 INCHIAUX=UWVQIROCRJWDKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938287 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938287 SCANS=4506 45.033298 180391.609375 58.064899 26988.650391 88.039001 203213.765625 102.054703 930246.375 117.057098 48489.550781 119.085297 258148.625 120.080498 54447.550781 121.064499 138561.734375 132.080597 804221.5 133.088303 937174.6875 134.095398 85577.15625 144.065308 86842.453125 160.0755 76864.320312 160.099396 22310.560547 164.106796 55407.710938 191.093994 106175.476562 192.101501 58610.390625 219.112793 3135703.25 220.115997 228898.359375 279.093689 131382.515625 END IONS BEGIN IONS TITLE=CCMSLIB00013938288 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadixyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C INCHI=InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 INCHIAUX=UWVQIROCRJWDKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938288 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938288 SCANS=4507 42.033699 4386.600098 44.049301 21351.400391 45.033298 364607.65625 45.035599 5660.899902 52.916901 3924.76001 52.9179 5054.97998 52.919201 4964.910156 56.049301 18631.179688 58.064899 55393.429688 84.044197 31164.550781 88.039101 247050.046875 91.054001 33894.058594 93.069702 12671.280273 100.0392 8896.610352 102.054703 541333.625 103.058403 8029.129883 105.069702 75900.148438 107.085297 15772.240234 113.034401 15717.769531 115.0541 8881.169922 116.070503 5486.399902 117.057098 266773.34375 118.064903 98712.539062 119.085297 516284.28125 120.080597 129348.117188 120.089203 18927.339844 121.064598 169279.171875 122.068001 4215.859863 123.0802 12524.570312 130.065094 4822.27002 131.072998 6855.589844 132.080704 1589038.25 133.088394 2419264.5 134.094696 145050.890625 135.1008 3968.290039 144.065506 58471.480469 146.096207 8163.540039 147.0914 28191.419922 147.104202 18719.140625 148.111694 7159.390137 160.075607 56868.230469 160.099503 46125.039062 164.106903 42341.46875 165.113998 5180.680176 175.123001 16773.769531 176.094406 16039.259766 189.102005 6006.609863 191.094101 139497.03125 192.100906 25566.080078 201.046295 20442.449219 204.0896 2974.72998 219.057404 61418.410156 219.1129 442621.84375 220.116104 30072.009766 279.093689 75158.15625 280.097412 4966.029785 END IONS BEGIN IONS TITLE=CCMSLIB00013938289 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadixyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C INCHI=InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 INCHIAUX=UWVQIROCRJWDKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938289 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938289 SCANS=4508 42.033699 7042.72998 44.0494 26188.429688 45.033401 414446.1875 52.9174 9909.700195 52.9184 9225.530273 56.049301 23486.910156 58.064999 62738.929688 77.038597 8063.77002 79.0541 18706.859375 84.044197 61894.28125 88.0392 115680.796875 91.0541 98226.492188 93.069801 38433.621094 95.049004 28753.759766 102.054901 270562.28125 103.0541 13315.620117 105.069801 188903.015625 107.085503 17517.359375 115.054199 16541.099609 117.057198 468356.40625 118.065002 323461.1875 119.085503 432042.34375 120.080704 199506.40625 120.089104 17647.289062 121.064697 119254.867188 123.080399 18189.949219 130.065094 13760.69043 131.072998 19635.679688 132.080795 2455344.25 133.088501 1491223.5 134.095093 112948.140625 144.065506 19093.949219 145.076096 4593.029785 146.096405 14848.150391 147.091705 23256.470703 147.104202 14699.30957 148.0755 5654.240234 160.075699 31667.130859 160.099594 30321.230469 164.107101 12274.709961 173.051605 10216.469727 176.094696 7510.290039 191.094299 37944.289062 201.0466 47823.261719 219.057297 124711.390625 219.113098 28399.580078 220.060501 5005.240234 279.093597 8774.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013938290 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadixyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C INCHI=InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 INCHIAUX=UWVQIROCRJWDKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938290 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938290 SCANS=4509 42.033699 7981.47998 44.049301 25541.429688 45.033298 445362.90625 52.916698 5564.160156 52.917599 4342.060059 52.918301 7418.970215 52.919102 7215.669922 56.049301 26221.529297 58.064999 49099.058594 77.038399 27614.119141 79.054001 59392.75 84.044197 67309.023438 88.0392 47447.800781 91.0541 197875.515625 93.069702 50033.199219 95.049004 106400.726562 102.054802 117264.429688 103.0541 51087.621094 104.061996 4498.060059 105.044601 17779.189453 105.069801 258731.59375 107.085503 12751.240234 115.0541 28465.640625 117.057198 603461.5 117.068802 12749.349609 118.065002 432692.625 119.07 9928.759766 119.085503 275001.03125 120.080704 211969.890625 120.089104 12586.240234 121.064697 54897.839844 123.080399 18581.519531 130.065094 22868.210938 131.072998 25260.630859 132.080795 2926146.0 133.087997 446544.78125 134.095795 62757.679688 145.076202 10173.549805 146.096405 12501.530273 147.091705 14462.160156 148.075607 8061.02002 159.091904 9151.620117 160.075607 10341.290039 160.099304 10512.709961 171.035904 8418.389648 173.051605 35693.679688 201.0466 30230.269531 219.057297 83251.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013938291 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadixyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C INCHI=InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 INCHIAUX=UWVQIROCRJWDKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938291 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938291 SCANS=4510 42.033699 10774.019531 44.049301 21147.369141 45.033298 431072.1875 51.0229 10727.320312 52.916901 6673.910156 52.917801 7504.009766 52.918701 7467.709961 56.049301 27627.769531 58.064999 28670.710938 65.038399 15102.870117 77.038399 66893.632812 78.046303 3636.909912 79.0541 102029.0625 84.044197 56094.550781 88.0392 17404.830078 89.038498 4746.439941 90.046303 17842.509766 91.0541 303239.125 92.0494 5029.799805 92.057297 7705.540039 93.069702 40538.109375 95.004402 16368.719727 95.049004 224939.828125 102.054802 39991.25 103.0541 88526.21875 104.061996 13847.19043 105.044601 39270.390625 105.069801 299432.90625 106.065201 8467.959961 106.072601 7664.390137 107.085403 4466.990234 115.0541 40536.121094 116.049301 3938.25 117.057198 913201.3125 118.065002 389681.34375 119.069504 10633.019531 119.085503 135371.875 120.080704 172083.484375 120.089401 4617.009766 121.064598 19055.839844 123.080399 15215.179688 128.061905 8370.5 129.069595 5156.819824 130.065094 34715.070312 131.072906 28291.400391 132.080704 2498896.0 133.085907 123528.710938 134.060104 4904.209961 134.096207 33968.578125 145.076096 11095.389648 146.096405 4302.330078 147.091705 8210.799805 148.0755 6556.109863 159.091797 8909.269531 171.035904 14683.320312 173.051605 24482.449219 183.035797 5948.689941 201.046402 4396.859863 219.057404 24100.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013938292 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxadixyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C INCHI=InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 INCHIAUX=UWVQIROCRJWDKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938292 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938292 SCANS=4511 45.033298 388246.375 51.0228 33068.210938 56.049301 25111.619141 65.038399 39024.578125 77.038399 105257.90625 79.054001 132479.390625 84.044197 35650.441406 89.038498 20157.300781 90.046303 54140.429688 91.0541 379085.03125 93.069702 28108.560547 95.004402 18835.539062 95.049004 321832.15625 103.0541 110906.523438 105.044601 59513.820312 105.069801 370734.625 115.054199 51234.488281 117.057198 1375307.0 118.064903 269642.9375 119.085503 51368.660156 120.080704 119796.421875 130.065094 47173.179688 131.072906 30671.640625 132.080704 1596983.375 133.084503 74910.960938 134.096405 18339.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013938293 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxadixyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C INCHI=InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 INCHIAUX=UWVQIROCRJWDKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938293 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938293 SCANS=4512 51.0228 83916.351562 65.038399 58908.28125 77.038399 105855.429688 79.054001 100537.09375 84.044197 32858.25 89.038399 118950.960938 90.046204 139560.90625 91.0541 261648.03125 95.049004 250554.59375 102.054802 46965.488281 103.0541 84750.171875 105.044601 47064.371094 105.069801 256067.671875 115.054199 37234.019531 117.057198 950474.125 118.064903 234388.40625 119.085503 118119.882812 120.080704 107981.679688 130.065094 41806.78125 132.080704 1489132.25 133.087997 197496.015625 219.057297 54515.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013938294 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C INCHI=InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 INCHIAUX=ZQEIXNIJLIKNTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938294 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938294 SCANS=4513 45.034 85735.648438 148.112106 565922.4375 160.112106 1053397.25 162.127808 111181.1875 165.114899 132511.34375 192.138397 5260653.5 193.141602 350336.84375 220.133301 7483555.5 221.136597 576956.1875 248.128296 797295.5625 280.154602 155958.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013938295 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C INCHI=InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 INCHIAUX=ZQEIXNIJLIKNTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938295 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938295 SCANS=4514 45.033501 839795.8125 133.088593 116430.492188 134.096405 190261.984375 145.088699 62973.71875 146.096405 216865.515625 148.112106 765434.75 160.112106 3616292.5 161.115494 217913.296875 162.127808 529910.25 165.114899 142345.078125 192.138306 3502875.0 193.141602 244420.46875 220.133194 800902.9375 221.136597 60470.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013938296 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C INCHI=InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 INCHIAUX=ZQEIXNIJLIKNTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938296 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938296 SCANS=4515 45.033501 1656586.25 132.080795 189544.75 133.088593 271416.71875 134.096405 460711.125 145.088699 409660.625 146.096298 293913.75 148.112106 707014.8125 160.112198 3358720.25 161.115601 209355.453125 162.127808 646660.0625 192.138397 589480.25 220.133301 75312.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013938297 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C INCHI=InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 INCHIAUX=ZQEIXNIJLIKNTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938297 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938297 SCANS=4516 45.033298 1775309.5 46.036598 20885.220703 52.917801 19819.210938 79.054001 27138.099609 84.044197 42620.519531 91.0541 81032.757812 105.069702 231838.40625 106.077599 21083.470703 107.085403 29318.220703 117.057198 31311.779297 118.065002 73312.351562 119.085403 80474.59375 120.080597 26948.390625 121.088501 53361.300781 123.080299 20720.800781 128.061996 21887.269531 130.065094 194606.65625 131.0728 106398.0625 132.080704 531812.8125 133.088394 285273.0 133.100494 20769.949219 134.096298 597949.625 135.100494 25722.849609 144.080795 134139.75 145.088593 729698.75 146.095901 177685.84375 147.103699 34403.21875 148.112 547455.0 149.115402 31204.369141 150.0914 55593.25 158.096497 20321.919922 160.112106 1554204.0 161.115799 97503.148438 162.127808 339437.0625 164.107101 32424.710938 192.138397 47782.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013938298 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C INCHI=InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 INCHIAUX=ZQEIXNIJLIKNTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938298 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938298 SCANS=4517 45.033298 1651017.5 79.054001 95892.429688 91.054001 174433.796875 95.048897 43478.851562 103.0541 59473.160156 105.069702 405529.71875 117.057198 109240.460938 118.065002 124990.351562 119.085403 69456.929688 120.080597 56450.488281 121.088402 44838.71875 130.065094 451785.90625 131.072601 104136.640625 132.080704 810590.0 133.088196 199006.5625 134.096298 601956.4375 144.080704 302765.96875 145.088501 600224.0 146.095596 93260.203125 148.112 322803.71875 150.091293 43692.320312 160.112106 539670.1875 162.127808 104733.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013938299 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C INCHI=InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 INCHIAUX=ZQEIXNIJLIKNTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938299 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938299 SCANS=4518 45.033298 1448508.5 79.054001 193938.0625 91.0541 281281.65625 95.049004 120542.53125 103.0541 122695.507812 105.069702 450765.96875 106.064903 43473.308594 115.0541 63102.53125 117.057198 271167.84375 117.069603 53375.828125 118.065002 154093.296875 120.080597 73275.226562 130.065094 597667.4375 131.072403 83872.429688 132.080704 795208.5625 133.087997 111304.453125 134.096298 495468.125 144.080795 439064.53125 145.088394 297582.75 146.095703 50748.039062 148.112 129992.976562 160.112106 135253.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013938300 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metalaxyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C INCHI=InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 INCHIAUX=ZQEIXNIJLIKNTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938300 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938300 SCANS=4519 65.038399 42353.109375 77.0383 109937.84375 79.054001 138954.625 90.046204 39439.160156 91.054001 263208.875 95.048897 179927.046875 103.054001 119204.726562 105.069702 271926.625 106.064903 38619.421875 115.0541 84676.59375 117.057098 292867.5 117.069504 37947.03125 118.064903 104199.070312 119.085403 39788.800781 120.080597 45819.191406 130.065002 355706.625 131.072495 68734.59375 132.080704 465137.84375 133.088303 143591.734375 134.096298 386379.71875 144.080704 255560.625 145.088501 354850.4375 146.095901 91097.117188 148.112 259509.1875 160.112106 765798.9375 161.115707 46522.351562 162.127808 165044.203125 192.138397 35626.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013938301 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoxyfenozide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C INCHI=InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) INCHIAUX=QCAWEPFNJXQPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938301 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938301 SCANS=4520 52.9174 21513.490234 133.064804 62421.699219 149.059692 551076.125 150.0625 27636.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013938302 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoxyfenozide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C INCHI=InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) INCHIAUX=QCAWEPFNJXQPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938302 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938302 SCANS=4521 52.917301 14294.959961 52.919701 13700.110352 133.064804 77232.078125 149.059692 450019.4375 150.063004 18922.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013938303 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoxyfenozide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C INCHI=InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) INCHIAUX=QCAWEPFNJXQPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938303 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938303 SCANS=4522 52.918999 21529.869141 91.0541 51173.859375 93.069702 26018.279297 109.064796 28733.169922 123.080902 13771.919922 133.064804 77463.289062 149.059692 293611.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013938304 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoxyfenozide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C INCHI=InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) INCHIAUX=QCAWEPFNJXQPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938304 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938304 SCANS=4523 52.9189 17335.269531 91.054001 110210.171875 93.069801 37667.371094 95.049103 17973.460938 105.069504 27713.390625 109.064697 55429.730469 120.158997 10935.480469 123.080399 22610.740234 133.064606 61316.339844 146.072495 11587.540039 149.059799 133244.28125 255.658707 12475.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013938305 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoxyfenozide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C INCHI=InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) INCHIAUX=QCAWEPFNJXQPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938305 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938305 SCANS=4524 52.918598 30406.140625 65.038597 11184.610352 91.0541 146106.875 93.069702 26080.5 95.049004 27640.509766 103.054001 19030.769531 105.044701 10335.240234 105.069801 41515.039062 109.064598 66677.882812 119.060204 14802.299805 123.0802 23198.429688 133.064606 21465.199219 149.059601 37340.800781 154.661697 10359.719727 162.170303 9273.650391 231.819397 9976.589844 244.688004 11327.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013938306 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoxyfenozide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C INCHI=InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) INCHIAUX=QCAWEPFNJXQPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938306 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938306 SCANS=4525 52.917599 16770.119141 65.0383 18284.449219 74.9496 11261.349609 79.054199 15575.849609 91.0541 164623.03125 95.049004 29436.470703 103.054298 16158.709961 105.069702 54979.679688 109.064796 33856.320312 119.060097 14723.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013938307 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methoxyfenozide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C INCHI=InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) INCHIAUX=QCAWEPFNJXQPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938307 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938307 SCANS=4526 65.038498 21134.330078 77.0382 11465.259766 78.046204 10376.870117 79.0541 14980.980469 91.0541 87546.609375 93.069801 14634.360352 95.049202 29567.539062 105.044502 12981.959961 105.069603 27853.210938 109.064598 33335.921875 112.861801 9355.769531 115.454803 10972.230469 123.079498 11957.459961 133.064697 28234.210938 147.668396 24897.880859 147.678406 34363.71875 147.700394 24244.359375 147.710693 17219.720703 149.059799 75089.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013938308 PEPMASS=224.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepanipyrim_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) INCHIAUX=CIFWZNRJIBNXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938308 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938308 SCANS=4527 52.916698 1875.130005 52.9175 6364.680176 52.918098 7838.779785 52.918598 3294.929932 52.919102 3411.01001 77.039398 2627.01001 94.064697 1031.069946 104.0495 3020.949951 106.064903 18685.539062 109.052002 3543.51001 119.060303 1052.27002 121.075699 6192.879883 124.0755 5509.140137 131.060196 14263.490234 132.0681 1216.050049 139.086395 4355.240234 142.065399 1059.75 151.062698 2863.399902 154.031998 10424.509766 160.075394 8304.259766 168.0681 984.669983 180.080093 1069.560059 182.026901 13198.679688 183.091507 16990.800781 184.087204 2403.340088 197.096603 1610.089966 197.107895 1552.780029 207.091995 9461.129883 208.085495 2895.439941 209.094696 15988.94043 222.102402 1135.98999 223.110703 5622.839844 223.285095 4174.799805 224.037399 21445.570312 224.118195 4857224.5 224.9552 4869.200195 225.121201 321989.375 226.043594 7150.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938309 PEPMASS=224.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepanipyrim_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) INCHIAUX=CIFWZNRJIBNXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938309 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938309 SCANS=4528 104.0494 77637.226562 106.065002 286875.84375 121.075897 102562.34375 131.060303 163285.90625 160.075699 67280.242188 183.091599 100619.148438 207.091705 90889.460938 209.094803 134068.265625 224.118301 2713256.0 225.121399 182078.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013938310 PEPMASS=224.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepanipyrim_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) INCHIAUX=CIFWZNRJIBNXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938310 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938310 SCANS=4529 42.0336 65983.9375 65.0383 51588.75 66.0336 48148.21875 77.0383 59826.640625 79.053902 192968.4375 80.049103 58015.101562 90.033501 62155.941406 93.056999 28293.710938 94.064796 122507.03125 95.048798 155032.5625 104.049202 249382.21875 105.044502 41574.851562 106.064796 640379.3125 107.060097 47176.929688 109.052002 37313.019531 115.053902 46058.761719 118.064796 44913.679688 119.060097 105495.0 121.075699 153380.953125 124.0755 28406.349609 131.060104 207933.328125 132.067795 52293.621094 139.086395 31557.490234 142.064896 96992.671875 143.060196 110123.273438 147.078903 41855.640625 160.0755 49309.589844 166.065002 32479.029297 168.067993 72900.953125 180.080597 65938.03125 182.083694 106456.320312 183.0914 85667.5 184.086807 46875.78125 192.0681 54635.960938 205.076004 34898.71875 206.083694 119229.773438 207.0914 109369.15625 208.087204 51986.660156 209.094604 148192.5 222.1026 47142.089844 223.110107 32869.570312 224.118195 565113.5625 225.121094 37831.371094 END IONS BEGIN IONS TITLE=CCMSLIB00013938311 PEPMASS=224.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepanipyrim_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) INCHIAUX=CIFWZNRJIBNXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938311 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938311 SCANS=4530 42.033699 173002.515625 63.0228 31207.109375 65.038399 64273.230469 66.033699 115767.132812 67.0289 55303.578125 77.038399 162790.96875 79.054001 214909.84375 80.049301 78611.96875 90.033699 78931.8125 92.049301 41511.769531 93.057198 50189.308594 94.065002 116517.523438 95.049004 422561.84375 96.044197 28927.75 104.0494 232962.0 105.044601 97397.546875 106.065002 456501.125 107.060204 32664.730469 109.052101 36542.179688 115.0541 72144.671875 118.065102 39659.441406 119.060303 112909.296875 121.075996 69103.382812 131.060303 85734.421875 140.0495 49156.921875 142.065094 59862.898438 143.060394 93592.3125 168.068298 65356.929688 180.080795 41873.578125 181.076096 56514.21875 182.083801 80786.421875 192.068298 49661.550781 205.076294 86671.382812 206.084 103064.367188 207.091293 32121.900391 208.087402 46947.171875 209.094696 43048.761719 222.102905 35742.320312 224.1185 39965.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013938312 PEPMASS=224.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepanipyrim_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) INCHIAUX=CIFWZNRJIBNXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938312 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938312 SCANS=4531 42.033699 254912.859375 51.0228 46343.808594 53.038399 32588.980469 63.022701 63812.300781 65.038399 70114.179688 66.0336 149587.234375 67.0289 90328.960938 77.0383 244339.265625 79.054001 149483.75 80.049301 81092.117188 89.038399 28125.699219 90.0336 50218.550781 91.0541 35600.460938 92.049301 63734.558594 93.057098 59637.238281 94.064903 69516.59375 95.048897 608608.25 96.044197 34157.359375 104.049301 123465.21875 105.044601 130422.492188 106.065002 210849.421875 109.052101 28614.300781 115.0541 71464.507812 116.049301 34295.910156 119.060204 73588.398438 131.060196 33790.320312 140.049393 55805.148438 143.060303 46143.289062 152.061996 25172.429688 168.0681 39028.5 181.076004 70756.679688 182.083603 29970.960938 192.068207 27745.980469 205.076202 106097.921875 206.083405 41165.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013938313 PEPMASS=224.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepanipyrim_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) INCHIAUX=CIFWZNRJIBNXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938313 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938313 SCANS=4532 42.033699 294305.0625 51.022701 113538.1875 53.038399 43275.589844 63.022701 93749.601562 65.038399 78601.898438 66.0336 146838.578125 67.0289 114518.578125 77.0383 269649.0625 79.054001 79741.070312 80.049202 77701.226562 89.038399 40858.511719 90.0336 26005.769531 91.0541 30292.419922 92.049301 64705.179688 93.057098 57075.089844 94.064903 34600.160156 95.048897 627799.5625 96.044197 28606.830078 104.049301 57477.449219 105.044601 133638.21875 106.065002 92704.25 115.0541 59447.429688 116.049301 30249.910156 119.060204 38626.78125 140.049393 54663.410156 181.076096 53728.261719 205.076202 71907.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013938314 PEPMASS=224.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mepanipyrim_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1 INCHI=InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) INCHIAUX=CIFWZNRJIBNXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938314 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938314 SCANS=4533 42.033699 212685.875 50.014999 31246.480469 51.0228 209539.109375 53.038399 29702.970703 63.0228 83474.28125 65.038399 76268.757812 66.033699 100542.53125 67.0289 84260.460938 77.038399 142754.65625 79.0541 90588.101562 80.049301 57098.640625 89.038399 32130.330078 90.033699 30446.359375 92.0494 37655.738281 93.057198 36145.0 94.065002 45535.351562 95.049004 420286.0625 104.0494 86519.421875 105.044701 90093.867188 106.065002 165071.953125 115.054199 41779.640625 119.060303 44782.058594 131.060303 28666.669922 140.0495 35927.949219 143.060394 32596.380859 147.695801 25341.339844 181.076096 32867.039062 182.083801 26886.080078 205.076294 55185.179688 206.083801 37578.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013938315 PEPMASS=368.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picoxystrobin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=C(COC2=NC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+ INCHIAUX=IBSNKSODLGJUMQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938315 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938315 SCANS=4534 52.918301 13184.200195 145.064606 1211403.25 146.067993 79157.6875 173.059097 15282.429688 177.0914 27828.300781 205.085907 373438.03125 206.088394 26402.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013938316 PEPMASS=368.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picoxystrobin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=C(COC2=NC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+ INCHIAUX=IBSNKSODLGJUMQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938316 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938316 SCANS=4535 52.9174 11559.360352 115.054298 26708.960938 117.069702 65124.738281 145.064804 1235118.5 146.068497 94242.679688 173.059799 20075.460938 177.091599 31179.650391 205.086105 21039.439453 END IONS BEGIN IONS TITLE=CCMSLIB00013938317 PEPMASS=368.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picoxystrobin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=C(COC2=NC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+ INCHIAUX=IBSNKSODLGJUMQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938317 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938317 SCANS=4536 91.053902 25464.289062 102.046303 24746.589844 115.0541 129170.671875 117.069702 182973.203125 130.041107 31475.179688 145.064697 963224.625 146.069 66733.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013938318 PEPMASS=368.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picoxystrobin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=C(COC2=NC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+ INCHIAUX=IBSNKSODLGJUMQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938318 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938318 SCANS=4537 52.9188 22377.990234 91.0541 54906.390625 102.046303 101437.632812 103.0541 36299.351562 115.0541 253972.015625 117.069801 230925.4375 130.041306 70881.65625 131.049301 18714.230469 145.064697 493290.625 146.070297 36256.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013938319 PEPMASS=368.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picoxystrobin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=C(COC2=NC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+ INCHIAUX=IBSNKSODLGJUMQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938319 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938319 SCANS=4538 52.9188 22642.189453 91.054001 77181.507812 102.046204 186229.921875 103.054001 66989.289062 115.0541 298129.9375 116.056801 8999.219727 117.069702 185922.984375 130.041199 74064.390625 131.048599 21975.529297 145.064697 193405.046875 146.070908 19931.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013938320 PEPMASS=368.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picoxystrobin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=C(COC2=NC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+ INCHIAUX=IBSNKSODLGJUMQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938320 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938320 SCANS=4539 52.917301 12427.599609 52.919102 9646.160156 91.0541 109055.203125 95.048897 20260.289062 102.046204 299460.21875 103.054001 84150.179688 115.0541 295864.0625 116.057503 11338.530273 117.069801 103716.289062 130.041306 81692.140625 131.048904 21536.539062 145.064697 53641.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013938321 PEPMASS=368.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Picoxystrobin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=C(COC2=NC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+ INCHIAUX=IBSNKSODLGJUMQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938321 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938321 SCANS=4540 76.030602 16851.490234 77.038498 7807.100098 91.0541 75386.976562 95.048897 15260.019531 102.046204 246160.8125 103.0541 61752.480469 115.0541 224293.734375 117.069801 104968.578125 130.041199 47721.488281 131.048706 18137.779297 145.064697 271409.3125 146.069702 15901.75 147.6689 26589.130859 147.677704 14530.669922 147.691895 18783.419922 147.700806 27944.470703 147.711105 18014.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013938322 PEPMASS=372.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Profenofos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1 INCHI=InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 INCHIAUX=QYMMJNLHFKGANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938322 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938322 SCANS=4541 52.918201 17682.289062 111.0438 17675.609375 129.054504 27383.019531 147.065002 19458.529297 302.864288 512130.375 303.86731 18994.669922 330.895508 30206.810547 344.911285 122495.789062 372.942291 21927.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013938323 PEPMASS=372.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Profenofos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1 INCHI=InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 INCHIAUX=QYMMJNLHFKGANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938323 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938323 SCANS=4542 96.950401 9910.259766 101.059502 16357.200195 111.0438 22173.859375 114.960999 122120.09375 128.002106 20401.589844 129.054596 15439.599609 143.979202 49640.289062 187.968994 44987.269531 206.920502 76269.15625 220.881897 20428.009766 222.897705 69420.382812 222.937805 17452.660156 223.945404 11415.459961 286.886902 22410.359375 302.864288 425079.5 303.86731 19433.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013938324 PEPMASS=372.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Profenofos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1 INCHI=InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 INCHIAUX=QYMMJNLHFKGANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938324 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938324 SCANS=4543 96.950699 33888.109375 101.059601 22713.939453 111.043999 12768.139648 114.961304 344493.28125 128.002304 174815.71875 143.979599 265490.375 186.939102 69316.03125 187.969299 73326.210938 205.935501 25654.380859 206.920807 109660.523438 220.882401 97368.242188 222.898102 88098.867188 222.9384 23422.300781 223.945801 22442.800781 286.887299 29385.289062 302.864685 143513.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013938325 PEPMASS=372.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Profenofos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1 INCHI=InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 INCHIAUX=QYMMJNLHFKGANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938325 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938325 SCANS=4544 52.917702 18465.300781 96.9506 40899.328125 98.984001 17219.609375 114.961197 417029.59375 128.002197 404013.46875 141.963898 17639.300781 143.979507 370137.96875 158.944 21118.230469 186.938995 148140.296875 187.969193 54537.488281 204.905106 24675.310547 205.935303 31036.25 206.920807 45179.308594 220.882401 102455.890625 222.897797 24001.869141 302.86499 21893.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013938326 PEPMASS=372.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Profenofos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1 INCHI=InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 INCHIAUX=QYMMJNLHFKGANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938326 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938326 SCANS=4545 96.950699 39809.210938 114.961197 385281.375 128.002304 510744.28125 141.963898 60595.21875 143.979507 332605.71875 158.944 95478.578125 176.910095 25276.839844 186.938995 125160.023438 187.969193 38078.671875 204.905106 31995.810547 205.935394 22742.150391 220.882294 57387.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013938327 PEPMASS=372.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Profenofos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1 INCHI=InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 INCHIAUX=QYMMJNLHFKGANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938327 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938327 SCANS=4546 64.9785 40701.46875 96.9505 35425.730469 98.984001 20680.810547 109.010498 31914.039062 114.961197 334810.0625 128.002197 534042.6875 141.963806 89675.007812 143.979507 233360.796875 158.944 162739.40625 176.910202 59731.339844 186.938995 65761.617188 204.905197 24362.259766 205.912903 24304.650391 220.882401 22173.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013938328 PEPMASS=372.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Profenofos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1 INCHI=InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 INCHIAUX=QYMMJNLHFKGANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938328 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938328 SCANS=4547 64.9785 41025.390625 96.9506 19819.300781 98.984001 21573.089844 100.007202 30934.429688 109.010498 27111.900391 114.961197 340947.28125 128.002197 386577.375 141.963806 47872.191406 143.979507 238756.09375 147.670502 26259.650391 147.679199 20302.029297 147.703094 27604.859375 158.944 86650.882812 176.910095 47289.238281 186.938904 95127.84375 187.969101 42699.121094 204.904907 22853.960938 205.912796 17872.330078 205.935394 24084.490234 206.920593 47432.679688 220.882202 92601.1875 222.897797 36539.019531 286.887207 27849.759766 302.864502 113191.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013938329 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirodiclofen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 INCHIAUX=DTDSAWVUFPGDMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938329 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938329 SCANS=4548 41.038502 5822.209961 52.916302 4837.450195 52.9179 3253.840088 52.9188 20047.390625 71.085297 518374.15625 72.088699 13861.509766 313.039886 140924.875 314.042999 11534.320312 411.273193 8407.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013938330 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirodiclofen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 INCHIAUX=DTDSAWVUFPGDMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938330 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938330 SCANS=4549 41.038502 20946.339844 43.0541 56600.539062 52.916801 5313.990234 52.919601 6531.370117 71.085403 401504.875 72.088699 8947.089844 212.950607 8657.75 230.961395 23192.519531 295.029388 33766.871094 313.039795 47834.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013938331 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirodiclofen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 INCHIAUX=DTDSAWVUFPGDMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938331 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938331 SCANS=4550 41.038399 30771.570312 43.0541 61988.789062 52.917 7948.47998 52.917801 13698.769531 52.9193 8928.410156 71.085403 313000.9375 72.0886 6917.049805 81.069801 8537.0 158.976501 8356.620117 184.956207 9530.019531 212.950699 45058.621094 214.966293 6888.830078 230.961502 35892.609375 239.003006 3843.459961 267.033386 7660.02002 295.029297 25481.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013938332 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirodiclofen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 INCHIAUX=DTDSAWVUFPGDMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938332 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938332 SCANS=4551 41.038399 35840.199219 43.0541 71838.976562 52.917599 16325.030273 52.919201 9029.419922 71.085403 201546.09375 156.960907 12607.230469 158.976395 24081.970703 184.955597 43935.488281 212.950699 52328.171875 230.961304 9722.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013938333 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirodiclofen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 INCHIAUX=DTDSAWVUFPGDMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938333 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938333 SCANS=4552 41.038399 44731.058594 43.0541 69007.4375 52.9165 4970.819824 52.9174 6252.169922 52.9188 18903.029297 67.054199 3294.100098 71.085297 108582.523438 154.662903 2295.110107 156.960693 48273.519531 158.976303 38767.351562 174.972305 4156.370117 179.085205 8220.089844 184.955597 55734.378906 212.9505 20640.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013938334 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirodiclofen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 INCHIAUX=DTDSAWVUFPGDMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938334 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938334 SCANS=4553 41.038399 43789.308594 43.0541 64343.710938 52.916801 3569.590088 52.9184 23114.599609 67.053902 3438.530029 71.085297 51655.871094 129.010406 2209.209961 156.960693 96626.671875 158.976303 36747.5 178.078598 4491.509766 179.085495 10885.629883 184.955505 39733.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013938335 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spirodiclofen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 INCHIAUX=DTDSAWVUFPGDMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938335 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938335 SCANS=4554 71.085297 90720.921875 147.663498 11076.900391 147.671295 21378.199219 147.678101 15554.980469 147.695999 21314.699219 147.700607 2901.73999 147.704102 15283.570312 147.711899 7774.830078 156.960693 69623.648438 158.976196 27435.960938 178.077698 4713.310059 179.085007 8026.0 184.955902 38113.699219 212.950699 39665.28125 230.961105 16216.429688 295.029297 19956.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013938336 PEPMASS=321.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprovalicarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1 INCHI=InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 INCHIAUX=NWUWYYSKZYIQAE-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938336 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938336 SCANS=4555 52.917 11808.290039 52.9193 10057.870117 72.080597 72637.109375 91.0541 27352.830078 98.059898 77515.539062 116.070503 2188186.5 117.073502 49162.378906 117.102203 275051.71875 119.085503 6161837.0 120.088799 319672.28125 143.070206 11430.820312 144.065598 311412.0625 145.122192 7548.589844 158.117706 166516.609375 161.092499 16762.570312 186.112595 163040.3125 187.096405 44865.238281 195.065094 23151.509766 203.139297 122023.953125 207.065308 332147.96875 208.068802 25712.609375 275.128387 91729.726562 285.112793 9760.25 303.122894 19618.0 321.133789 118828.84375 322.136902 16916.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013938337 PEPMASS=321.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprovalicarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1 INCHI=InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 INCHIAUX=NWUWYYSKZYIQAE-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938337 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938337 SCANS=4556 55.0541 25963.939453 72.080498 257090.734375 91.054001 179422.59375 93.069702 12155.620117 98.059799 236910.546875 103.054199 19328.720703 104.061897 13950.19043 111.0438 23501.5 115.075203 11995.05957 116.070396 1807658.0 117.07 140174.34375 117.101997 205250.109375 119.085297 6482405.5 120.088699 345581.0 144.065399 48829.289062 155.070206 13024.769531 158.117493 53080.921875 159.0439 9193.719727 177.054504 12909.980469 187.096497 25185.369141 195.065094 32887.410156 207.065201 686956.3125 208.068695 57736.46875 275.128113 23709.339844 285.111786 8051.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013938338 PEPMASS=321.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprovalicarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1 INCHI=InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 INCHIAUX=NWUWYYSKZYIQAE-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938338 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938338 SCANS=4557 52.9179 9410.700195 55.054001 99089.0625 65.038498 16270.900391 72.080597 424868.46875 77.038498 10933.05957 79.054001 24730.570312 81.069702 14212.889648 91.0541 504018.0625 92.057404 16612.109375 93.069702 29585.150391 95.048897 40502.671875 98.059898 396167.28125 99.063301 10215.320312 103.0541 63101.351562 104.061897 42720.628906 109.064697 10269.089844 111.0439 24365.009766 115.0541 30650.849609 115.075203 14822.110352 116.070503 1050306.0 117.069801 358864.625 117.102097 62720.550781 118.073303 14238.139648 119.085403 5956175.5 120.088799 322552.40625 155.070099 12676.830078 159.044006 124819.257812 177.054596 132613.46875 195.065094 23943.720703 207.065308 528100.4375 208.068695 44273.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013938339 PEPMASS=321.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprovalicarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1 INCHI=InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 INCHIAUX=NWUWYYSKZYIQAE-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938339 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938339 SCANS=4558 41.038502 18427.949219 55.0541 211173.34375 65.038399 51970.351562 72.080597 469078.84375 77.038498 29349.490234 78.046204 21620.910156 79.054001 59386.890625 83.049004 13102.030273 91.0541 1084866.625 92.057404 39610.78125 93.069702 70767.6875 95.049004 81253.109375 98.059898 410919.875 103.0541 176060.640625 104.061897 81903.320312 109.064697 21054.220703 115.054199 53739.019531 116.070503 425424.59375 117.069801 753348.6875 118.073196 35842.140625 119.085403 4565423.5 120.088799 247180.53125 121.064697 22705.240234 131.049194 15808.280273 159.044098 318534.4375 160.047501 23178.900391 177.054703 256935.734375 178.058395 17167.970703 207.065399 183147.40625 208.068405 12562.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013938340 PEPMASS=321.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprovalicarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1 INCHI=InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 INCHIAUX=NWUWYYSKZYIQAE-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938340 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938340 SCANS=4559 55.0541 308188.3125 65.038399 83953.296875 72.080597 396826.4375 79.054001 100157.8125 91.0541 1814719.25 92.057404 76469.421875 93.069702 129476.390625 95.049004 157222.890625 98.059898 274980.59375 103.0541 450027.875 104.061897 179432.203125 115.054199 115695.109375 116.070602 121887.671875 117.069801 1080026.125 119.085403 2763298.75 120.088799 149312.359375 159.044098 286131.375 177.054703 175107.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938341 PEPMASS=321.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprovalicarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1 INCHI=InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 INCHIAUX=NWUWYYSKZYIQAE-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938341 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938341 SCANS=4560 55.0541 337061.15625 65.038399 149276.953125 72.080597 294106.59375 77.038399 118959.742188 79.0541 126969.648438 91.0541 2304170.25 92.057404 91647.0625 93.069702 162378.578125 95.049004 357231.96875 98.059898 125888.078125 103.0541 697172.625 104.061996 316776.8125 115.054199 215637.1875 117.069801 1038013.0 119.085503 1353176.875 159.044205 130408.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013938342 PEPMASS=321.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Iprovalicarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1 INCHI=InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 INCHIAUX=NWUWYYSKZYIQAE-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938342 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938342 SCANS=4561 51.0228 81516.546875 55.0541 181536.984375 65.038399 264400.0 72.080597 256733.421875 77.038399 199838.953125 78.046303 106654.109375 79.0541 72537.03125 91.0541 1488899.0 92.057404 57865.808594 93.069702 84266.539062 95.049004 387367.4375 98.059898 184367.328125 103.0541 394206.9375 104.061996 202146.453125 105.044601 76441.429688 115.054199 174651.109375 116.070602 234445.25 117.069801 619689.125 119.085503 2204993.75 120.088799 116887.601562 159.044205 129634.046875 177.054703 130102.75 207.065399 139835.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013938343 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaben_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938343 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938343 SCANS=4562 52.917301 7061.72998 52.918499 11308.480469 52.919498 5892.370117 147.116592 262717.65625 148.120102 15382.610352 309.082489 255604.109375 310.085114 23004.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013938344 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaben_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938344 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938344 SCANS=4563 52.916698 5856.959961 52.917702 12965.459961 52.9193 6603.759766 105.069702 36086.828125 119.085403 38406.539062 132.093307 24446.849609 147.116806 808154.5 148.120193 49706.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013938345 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaben_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938345 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938345 SCANS=4564 52.917801 7910.049805 52.918499 12270.330078 91.054001 11664.509766 105.069702 106711.75 107.085297 7889.189941 117.069603 11638.700195 119.085403 122723.703125 132.093307 115958.320312 147.116806 506294.9375 148.119995 30873.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938346 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaben_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938346 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938346 SCANS=4565 52.918201 7741.25 52.918999 14837.669922 55.054001 8134.450195 91.054001 21755.830078 105.069702 121292.320312 107.085403 19358.160156 117.069702 81516.929688 119.085403 150677.515625 120.088997 4824.25 132.093307 211565.875 133.096802 12776.700195 145.101395 4658.859863 147.116806 199117.875 148.120102 8874.379883 154.674805 3954.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013938347 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyridaben_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938347 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938347 SCANS=4566 91.054001 47002.640625 104.061798 8585.959961 105.069702 69393.828125 107.085197 7994.279785 115.0541 31018.349609 117.069702 181403.75 118.073196 9091.379883 119.085403 70701.21875 131.085098 8410.129883 132.093307 104602.0 147.116806 261867.75 147.662796 17632.529297 147.672897 25826.660156 147.679901 6341.169922 147.695297 24197.160156 147.704803 25147.060547 148.119995 16078.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938348 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaben_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938348 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938348 SCANS=4567 45.1973 2208.51001 46.561501 2177.449951 46.865799 2223.350098 47.284401 2013.959961 48.3549 2317.889893 50.015701 2565.0 52.919102 2841.25 60.617699 2157.969971 62.5364 2571.780029 62.983501 2256.340088 70.129402 2225.75 71.195099 1908.599976 76.410004 2625.370117 87.794197 2590.830078 104.410202 2343.719971 119.085899 2491.669922 121.781403 2227.73999 147.116806 860646.3125 148.1203 62204.71875 154.661102 3610.449951 154.674393 6512.669922 168.508301 2637.550049 190.2202 2564.540039 195.139694 2604.02002 195.661804 2908.709961 205.210999 2353.879883 257.793091 2844.870117 276.186188 2631.699951 298.096313 2415.780029 309.082886 39389.230469 310.087585 3094.02002 336.002686 2512.719971 343.443512 2492.050049 346.54071 2230.02002 364.298798 2539.73999 END IONS BEGIN IONS TITLE=CCMSLIB00013938349 PEPMASS=365.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaben_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938349 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938349 SCANS=4568 42.833401 2613.290039 46.3284 2473.5 49.898201 2133.169922 50.1726 2171.870117 50.444599 2246.530029 52.376801 2159.389893 52.917 14842.25 52.918201 5864.060059 52.919498 10186.160156 55.054001 2513.570068 56.368099 2342.820068 57.073399 2592.870117 57.988499 2135.540039 65.761497 2125.530029 66.310699 2063.48999 67.791702 2113.51001 68.138 2538.560059 72.415298 2348.280029 79.054001 3029.840088 87.319 2180.879883 88.564003 2189.169922 90.709602 2329.310059 91.0541 39639.851562 93.069901 2570.969971 94.8936 2138.25 95.874001 2375.75 103.054497 2979.949951 104.061996 10221.55957 105.069702 97777.953125 106.799202 2795.689941 107.085403 14003.080078 115.054199 5252.410156 117.069801 214983.03125 118.073502 5763.910156 119.085403 121392.296875 121.276398 2228.280029 126.608597 2472.709961 127.261597 2155.27002 128.611893 2110.889893 131.085007 3766.199951 132.093307 223963.765625 133.097107 8389.870117 145.101303 6075.049805 147.116806 50842.230469 151.792297 2345.540039 157.734802 2724.169922 198.643295 2236.709961 201.699997 2452.909912 230.074295 2522.25 243.418304 2599.669922 254.589096 2612.600098 291.15979 2733.860107 293.543091 2545.51001 293.618408 2741.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013938350 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexythiazox_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1 INCHIAUX=XGWIJUOSCAQSSV-XHDPSFHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938350 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938350 SCANS=4569 52.9175 7794.160156 52.918201 12919.110352 90.976501 7907.399902 168.057602 21876.070312 194.036896 7361.75 228.024796 118936.75 271.030792 12598.379883 353.267395 33293.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013938351 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexythiazox_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1 INCHIAUX=XGWIJUOSCAQSSV-XHDPSFHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938351 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938351 SCANS=4570 52.917999 6014.549805 52.920502 4834.009766 80.947098 4116.279785 90.9767 4711.740234 168.057495 97450.257812 194.036896 17215.730469 228.024597 51387.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938352 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexythiazox_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1 INCHIAUX=XGWIJUOSCAQSSV-XHDPSFHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938352 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938352 SCANS=4571 52.916901 10736.669922 52.917999 8240.169922 52.919399 12109.780273 115.054199 4672.839844 151.030899 28334.640625 168.057495 93634.421875 194.036896 16197.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013938353 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexythiazox_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1 INCHIAUX=XGWIJUOSCAQSSV-XHDPSFHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938353 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938353 SCANS=4572 49.637901 4303.060059 52.917599 7013.100098 52.918598 17448.25 57.7612 3866.169922 115.054298 17966.169922 116.061798 24390.359375 133.088394 6970.660156 151.031097 28076.75 165.781693 4155.439941 168.057602 39084.691406 194.036896 4603.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013938354 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexythiazox_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1 INCHIAUX=XGWIJUOSCAQSSV-XHDPSFHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938354 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938354 SCANS=4573 52.917099 12054.110352 52.918098 8060.97998 52.919601 4569.259766 115.053902 32412.599609 116.061897 46032.511719 133.088593 10022.790039 141.058197 4909.879883 151.031006 17928.080078 168.058105 12074.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013938355 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexythiazox_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1 INCHIAUX=XGWIJUOSCAQSSV-XHDPSFHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938355 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938355 SCANS=4574 52.916901 7237.439941 52.918499 17031.369141 52.919601 5718.600098 115.0541 43587.441406 116.061897 61797.058594 132.081406 4301.240234 133.088593 7623.740234 153.033997 6156.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013938356 PEPMASS=353.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Hexythiazox_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1 INCHIAUX=XGWIJUOSCAQSSV-XHDPSFHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938356 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938356 SCANS=4575 115.0541 36211.941406 116.061897 30964.400391 145.072205 4127.290039 147.659302 4317.620117 147.664597 12720.75 147.669601 8918.209961 147.675003 17716.509766 147.679993 13028.269531 147.696701 17893.529297 147.701508 8091.080078 147.707397 13889.370117 147.711899 5541.180176 151.030899 9137.610352 168.057495 27194.839844 244.774796 3828.580078 305.834595 3900.600098 END IONS BEGIN IONS TITLE=CCMSLIB00013938357 PEPMASS=314.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 INCHIAUX=STMIIPIFODONDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938357 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938357 SCANS=4576 52.9174 11090.0 52.918701 11849.69043 57.069801 5496.100098 70.039803 383849.84375 81.069504 1975.569946 95.085602 1165.77002 125.015503 1455.869995 158.976303 41119.460938 174.971207 4867.470215 184.991699 15997.639648 188.986893 8112.419922 197.992905 5142.640137 245.049606 16905.509766 313.273987 8989.040039 314.082703 107891.109375 315.084991 4720.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013938358 PEPMASS=314.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 INCHIAUX=STMIIPIFODONDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938358 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938358 SCANS=4577 52.9179 3217.590088 52.919102 1462.359985 55.054001 4191.850098 57.069698 22259.359375 70.035599 1524.920044 70.039803 491254.03125 71.043098 2517.379883 71.085197 3345.649902 81.069702 1570.439941 85.064598 4696.609863 95.085701 1564.329956 125.015198 14826.120117 153.009995 7181.589844 154.660904 2144.939941 158.976196 116576.4375 159.979507 2426.98999 172.992401 1616.310059 174.971207 18807.589844 184.992004 32695.609375 188.986694 19690.869141 197.993195 13706.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013938359 PEPMASS=314.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 INCHIAUX=STMIIPIFODONDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938359 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938359 SCANS=4578 52.916698 5052.72998 52.9175 8707.769531 52.9188 10854.610352 52.919701 3798.419922 55.0541 4738.540039 57.069698 30085.080078 70.039803 445142.65625 71.043198 1740.219971 125.015099 28826.699219 146.976501 7630.779785 150.023102 10434.820312 153.010101 10864.75 158.976303 146721.703125 159.979797 1777.319946 170.976196 2150.98999 174.971207 17292.339844 184.991898 19158.560547 188.986801 4042.189941 197.993195 11238.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013938360 PEPMASS=314.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 INCHIAUX=STMIIPIFODONDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938360 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938360 SCANS=4579 43.028999 2289.790039 52.916698 4349.97998 52.9179 14235.80957 52.918999 8707.55957 55.0541 6674.959961 57.069698 27389.839844 70.039803 408923.09375 115.054199 2362.280029 125.015099 41885.628906 129.010101 6131.169922 139.005798 3061.75 146.976303 6681.890137 149.014999 6947.259766 150.022995 17242.880859 153.009903 3248.72998 158.976196 147763.265625 169.997604 3547.370117 170.976395 5779.470215 174.970795 5763.060059 184.991592 5203.100098 END IONS BEGIN IONS TITLE=CCMSLIB00013938361 PEPMASS=314.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 INCHIAUX=STMIIPIFODONDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938361 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938361 SCANS=4580 41.038399 3137.129883 43.028999 5181.029785 52.916901 9308.360352 52.9179 5834.100098 52.919102 12049.44043 55.0541 5129.899902 57.069698 19784.089844 70.039803 370266.0 115.054001 11764.990234 122.999603 8801.900391 125.015099 41558.710938 129.010101 11590.580078 136.007294 7702.810059 139.0056 8348.219727 146.975998 2986.290039 149.015198 6695.080078 150.023102 15776.429688 158.976303 132843.875 158.990997 1680.469971 169.998199 2293.169922 170.976105 3414.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013938362 PEPMASS=314.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 INCHIAUX=STMIIPIFODONDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938362 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938362 SCANS=4581 41.038502 1697.930054 43.0289 10167.19043 52.917198 9630.669922 52.9184 11846.349609 52.919601 6031.560059 55.0541 2955.199951 57.069698 8732.919922 70.039803 330934.90625 89.038399 8253.629883 98.999397 6884.589844 115.0541 22010.0 122.999496 25397.529297 124.007301 6980.830078 125.015198 31857.070312 129.010193 12647.349609 136.007294 11840.099609 139.005707 10234.849609 142.987198 1779.339966 149.015198 3345.52002 150.022797 5642.490234 158.976303 97963.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013938363 PEPMASS=314.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Hexaconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl INCHI=InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 INCHIAUX=STMIIPIFODONDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938363 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938363 SCANS=4582 57.069698 10741.349609 70.039803 287183.21875 89.038399 20001.330078 115.0541 16958.490234 122.999397 15777.980469 125.015099 25762.429688 129.009995 6820.120117 136.007294 5379.180176 147.666306 16285.959961 147.6754 29519.0 147.696701 24142.910156 147.705902 20947.25 158.976303 86703.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013938364 PEPMASS=224.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotophos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)\C=C(/C)OP(=O)(OC)OC INCHI=InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ INCHIAUX=KRTSDMXIXPKRQR-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938364 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938364 SCANS=4583 56.049198 135307.078125 58.0285 1298417.75 67.017601 610194.375 98.059799 4331853.5 99.063202 94256.476562 127.015297 11116762.0 128.018707 94759.289062 167.046707 237859.359375 193.026093 721975.375 224.037399 28412.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013938365 PEPMASS=224.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotophos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)\C=C(/C)OP(=O)(OC)OC INCHI=InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ INCHIAUX=KRTSDMXIXPKRQR-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938365 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938365 SCANS=4584 43.0177 37418.800781 56.049301 274168.625 58.028599 2701339.25 59.031898 18692.179688 67.0177 1234667.25 68.021004 19752.380859 70.065002 27894.130859 80.049301 30339.449219 98.059898 2121651.75 99.063301 44965.28125 109.052101 26553.589844 112.999702 74226.648438 127.015404 10355082.0 128.018799 93384.179688 154.031998 11030.330078 193.026398 10612.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938366 PEPMASS=224.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotophos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)\C=C(/C)OP(=O)(OC)OC INCHI=InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ INCHIAUX=KRTSDMXIXPKRQR-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938366 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938366 SCANS=4585 43.0177 83048.007812 56.049301 271264.375 58.0285 3154895.25 59.031898 25053.279297 67.017601 1588761.875 68.021004 22962.960938 70.064903 42034.519531 78.994202 51717.261719 80.049301 52029.851562 98.059898 780575.875 99.063301 14730.139648 108.044296 16771.470703 109.052101 35064.769531 112.999702 439584.1875 127.015404 8631768.0 128.018799 80618.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013938367 PEPMASS=224.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotophos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)\C=C(/C)OP(=O)(OC)OC INCHI=InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ INCHIAUX=KRTSDMXIXPKRQR-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938367 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938367 SCANS=4586 43.0177 110787.429688 56.049301 229919.4375 58.0285 3143144.75 59.031898 23740.519531 64.9786 19699.560547 67.017601 1637259.375 68.021004 27671.529297 70.064903 38700.691406 78.994102 189950.640625 80.049301 68863.46875 98.059898 250077.0 109.052101 33106.121094 112.999702 1049149.625 127.015404 6055696.5 128.018906 54191.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013938368 PEPMASS=224.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotophos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)\C=C(/C)OP(=O)(OC)OC INCHI=InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ INCHIAUX=KRTSDMXIXPKRQR-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938368 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938368 SCANS=4587 43.0177 117974.671875 56.049301 182460.1875 58.0285 2946786.0 59.031898 26545.490234 64.9785 44118.339844 67.017601 1492057.75 70.064903 32558.029297 78.994102 362839.03125 80.049202 69849.71875 97.0047 30226.800781 98.059898 73842.5625 109.052002 29571.949219 112.999702 1342567.5 127.015404 3522129.0 128.018799 31849.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013938369 PEPMASS=224.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monocrotophos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)\C=C(/C)OP(=O)(OC)OC INCHI=InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ INCHIAUX=KRTSDMXIXPKRQR-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938369 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938369 SCANS=4588 43.0177 118300.382812 46.967999 46172.121094 56.049301 133729.90625 58.028599 2589827.0 64.9785 63894.320312 67.017601 1220304.5 78.994102 404489.21875 80.049301 64639.578125 112.999702 1108244.25 127.015404 1637789.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938370 PEPMASS=224.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monocrotophos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)\C=C(/C)OP(=O)(OC)OC INCHI=InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ INCHIAUX=KRTSDMXIXPKRQR-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938370 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938370 SCANS=4589 43.0177 89561.59375 46.967999 45497.21875 56.049301 130371.117188 58.0285 2015520.5 64.9785 33285.808594 67.017601 984201.8125 78.994102 191255.25 80.049301 51508.789062 98.059898 83778.3125 98.984001 40106.039062 112.999702 698048.0 127.015404 2516497.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938371 PEPMASS=304.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1 INCHI=InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=ZCJPOPBZHLUFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938371 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938371 SCANS=4590 60.0807 435897.96875 155.052505 62266.738281 201.985001 21888.699219 217.008301 2334621.0 218.011398 91285.132812 234.034897 2831992.0 235.037796 120987.34375 245.039597 230445.765625 262.066193 830650.75 263.069397 47709.25 276.081909 1528022.0 277.084991 92269.796875 304.113098 852301.0625 305.116791 68943.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013938372 PEPMASS=304.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1 INCHI=InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=ZCJPOPBZHLUFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938372 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938372 SCANS=4591 60.0807 392617.375 153.036804 74803.203125 155.052399 231092.984375 201.984894 175226.25 217.008194 4784208.5 218.0112 207521.28125 234.034805 927216.8125 276.081696 98325.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013938373 PEPMASS=304.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1 INCHI=InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=ZCJPOPBZHLUFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938373 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938373 SCANS=4592 44.979301 32930.351562 58.9949 24108.910156 60.0807 161454.3125 79.054199 20772.130859 91.054199 36355.941406 93.069801 24105.539062 97.010597 64595.351562 98.000099 41762.089844 103.054199 33516.851562 107.049103 228630.859375 108.0569 74974.71875 109.064697 18653.970703 122.018501 24573.039062 135.026306 20443.599609 137.041901 110333.109375 139.021194 52436.199219 153.036896 310416.90625 155.052505 313213.8125 168.987198 173419.84375 198.997803 70285.007812 201.984802 1388292.125 202.991501 171874.484375 216.024399 22737.390625 217.008301 3792850.5 218.011307 171297.546875 230.016205 32151.550781 234.034897 84872.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013938374 PEPMASS=304.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1 INCHI=InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=ZCJPOPBZHLUFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938374 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938374 SCANS=4593 44.979301 127180.101562 58.9949 59223.339844 60.0807 57209.5 79.0541 89714.671875 91.0541 139804.046875 93.069801 64106.28125 97.010498 190965.265625 98.0 61788.789062 103.0541 84843.84375 104.061996 59958.289062 107.049103 366463.59375 108.056801 191920.59375 109.064697 84166.203125 122.018402 122815.273438 125.041901 50558.949219 137.041901 129895.523438 138.013306 76657.273438 139.021194 121045.929688 153.036804 411349.25 155.052399 151793.75 168.987106 274027.21875 169.0047 63334.339844 198.997803 80142.25 201.984802 2691311.25 202.991394 334392.125 217.008194 1190347.0 218.011307 54426.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013938375 PEPMASS=304.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1 INCHI=InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=ZCJPOPBZHLUFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938375 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938375 SCANS=4594 44.979301 243204.234375 58.9949 76442.296875 79.0541 176690.671875 91.0541 268560.65625 93.069801 71839.539062 95.049004 125362.59375 97.010597 294989.125 98.000099 76464.523438 103.054199 101015.546875 104.061996 84234.53125 107.049103 338185.125 108.0569 265085.0 109.064697 130766.226562 110.018501 166675.453125 121.010597 98233.3125 122.018402 317281.6875 125.041901 74902.679688 137.042007 63576.691406 138.013397 343358.96875 139.021103 112268.890625 153.036896 225130.015625 168.987198 237961.765625 169.005005 243843.109375 200.977097 80300.039062 201.984894 2182306.5 202.991302 227881.046875 217.008408 181406.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938376 PEPMASS=304.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1 INCHI=InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=ZCJPOPBZHLUFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938376 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938376 SCANS=4595 44.979099 319640.0625 58.994801 78306.53125 62.945 43372.980469 65.0383 36740.898438 66.046204 44314.640625 77.0383 99662.617188 78.046097 187693.046875 79.054001 214518.5625 91.054001 366296.0625 93.069603 46685.199219 95.048897 268727.65625 97.010399 326595.1875 97.999901 80127.007812 103.054001 87031.179688 104.061798 71412.453125 105.044502 49275.308594 106.0411 36218.238281 107.049004 327944.125 108.056702 229701.75 109.010498 49232.789062 109.064598 109981.960938 110.018303 533624.875 111.026001 70508.273438 121.010498 258772.53125 122.018303 393039.1875 125.041801 51691.859375 135.026093 38616.210938 137.005493 75116.429688 138.013306 491240.3125 139.020706 78260.117188 140.028793 33624.160156 141.009903 33473.070312 153.036804 71060.078125 154.971405 47983.660156 168.987305 154260.796875 169.004898 304855.59375 200.977097 151339.375 201.984894 978127.4375 202.990906 82870.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013938377 PEPMASS=304.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenamiphos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1 INCHI=InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=ZCJPOPBZHLUFHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938377 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938377 SCANS=4596 58.9949 55674.828125 65.038399 84015.921875 66.046204 142853.578125 77.038399 167090.3125 78.046303 191688.296875 79.0541 130477.257812 91.0541 233666.09375 95.049004 250186.125 97.010498 207960.703125 98.0 63665.011719 103.0541 73796.046875 107.049004 314715.28125 108.056801 132698.15625 109.010597 101799.679688 109.064697 59889.988281 110.018402 272483.25 121.010597 256205.515625 122.018303 171511.0625 138.013306 187003.484375 139.021103 62748.328125 153.036896 162964.25 155.052505 68102.039062 168.987198 157550.3125 169.004898 132120.203125 200.977097 87958.796875 201.984894 1513166.0 202.991394 173419.484375 217.008408 865208.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013938378 PEPMASS=163.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dazomet_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CSC(=S)N(C)C1 INCHI=InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 INCHIAUX=QAYICIQNSGETAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938378 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938378 SCANS=4597 42.033699 12115.80957 44.049301 833370.5 44.051399 3514.820068 45.033401 8070.640137 46.9949 5108.040039 52.917198 3098.199951 52.9179 4915.459961 52.918499 5135.640137 52.919201 3544.159912 55.934299 2720.139893 74.005699 3448.72998 76.951797 2270.01001 90.037003 620526.9375 91.955299 14278.089844 119.993401 1165559.0 120.996803 4977.120117 163.035904 114923.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013938379 PEPMASS=163.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dazomet_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CSC(=S)N(C)C1 INCHI=InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 INCHIAUX=QAYICIQNSGETAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938379 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938379 SCANS=4598 42.033699 14748.139648 44.049301 1344105.5 44.051399 18265.859375 45.033298 8840.389648 46.994801 27395.929688 55.9342 17713.919922 74.005699 11254.830078 76.951202 13960.719727 90.037003 186364.453125 119.993401 317559.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013938380 PEPMASS=163.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dazomet_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CSC(=S)N(C)C1 INCHI=InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 INCHIAUX=QAYICIQNSGETAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938380 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938380 SCANS=4599 42.0336 49380.589844 44.049301 428457.625 44.979198 104959.742188 46.994801 62758.609375 55.9342 23907.640625 74.0056 71311.59375 75.943298 9300.040039 76.951202 18471.900391 147.664597 16991.529297 147.674698 23145.369141 147.696198 25354.539062 147.706299 19717.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013938381 PEPMASS=163.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dazomet_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CSC(=S)N(C)C1 INCHI=InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 INCHIAUX=QAYICIQNSGETAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938381 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938381 SCANS=4600 42.0336 20413.599609 44.049301 1139103.25 44.051399 15475.820312 44.979198 2076.100098 45.033401 5381.910156 46.994801 44892.070312 52.918098 16354.639648 55.9342 20127.660156 74.0056 32604.439453 76.951103 22024.830078 90.036903 31063.050781 91.053902 2814.169922 119.9935 33600.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013938382 PEPMASS=163.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dazomet_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CSC(=S)N(C)C1 INCHI=InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 INCHIAUX=QAYICIQNSGETAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938382 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938382 SCANS=4601 42.0336 31259.029297 43.041401 2987.949951 44.047401 2244.75 44.049301 914648.9375 44.051399 5426.129883 44.979198 11999.589844 45.033401 1766.939941 46.994801 58032.371094 52.9174 10200.759766 52.918999 9259.290039 55.9342 20985.300781 74.0056 70738.601562 76.951202 40976.910156 90.036797 3613.449951 91.054398 2565.110107 95.049004 4365.810059 END IONS BEGIN IONS TITLE=CCMSLIB00013938383 PEPMASS=163.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dazomet_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CSC(=S)N(C)C1 INCHI=InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 INCHIAUX=QAYICIQNSGETAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938383 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938383 SCANS=4602 42.0336 37022.691406 44.049301 700999.9375 44.979198 26423.070312 46.994801 77518.96875 52.917099 4823.149902 52.9189 12699.009766 55.9342 20227.769531 56.942101 2714.72998 74.0056 111035.546875 76.951202 50661.070312 91.054497 2244.929932 95.049004 2854.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013938384 PEPMASS=163.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dazomet_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CSC(=S)N(C)C1 INCHI=InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 INCHIAUX=QAYICIQNSGETAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938384 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938384 SCANS=4603 42.0336 45180.429688 43.0415 4361.950195 44.049301 506163.40625 44.051498 3296.860107 44.979198 48375.761719 46.994801 77896.671875 51.0229 1962.72998 52.9174 12656.110352 52.9193 8110.620117 55.9342 18321.599609 72.936897 1753.920044 74.0056 116789.796875 76.951103 47222.398438 95.048897 2328.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013938385 PEPMASS=222.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formetanate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC(=C1)N=CN(C)C INCHI=InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15) INCHIAUX=RMFNNCGOSPBBAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938385 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938385 SCANS=4604 42.032299 2697.830078 42.034302 3001.060059 45.894001 755.849976 46.065102 111093.351562 46.067299 1787.540039 52.916698 3387.679932 52.9174 6408.629883 52.918301 5789.080078 52.9189 7610.839844 52.919701 2353.389893 59.5802 810.72998 60.063099 851.969971 83.887802 972.47998 93.033997 2932.300049 109.052803 5719.339844 120.044403 31820.070312 149.222107 906.159973 164.5755 5103.189941 165.086304 950.47998 165.102203 7502300.0 165.631302 5368.100098 166.105392 258852.171875 222.123596 727136.75 223.126694 30431.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013938386 PEPMASS=222.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formetanate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC(=C1)N=CN(C)C INCHI=InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15) INCHIAUX=RMFNNCGOSPBBAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938386 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938386 SCANS=4605 46.064899 939429.375 46.067299 25635.25 111.0438 26610.929688 120.044197 339020.15625 122.0597 7903.399902 165.102203 5064904.5 166.105499 173854.109375 222.123993 11153.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013938387 PEPMASS=222.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formetanate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC(=C1)N=CN(C)C INCHI=InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15) INCHIAUX=RMFNNCGOSPBBAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938387 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938387 SCANS=4606 44.049301 2145.330078 46.064899 1807675.625 46.0672 59928.75 46.0686 9057.349609 47.068199 12769.5 52.917702 15638.839844 52.919399 7975.859863 65.0383 28171.330078 93.033203 52108.199219 109.0522 1799.300049 111.0438 257841.734375 112.047203 4538.600098 120.044197 820339.8125 121.039398 49097.0 121.047897 15092.820312 122.059898 23073.949219 124.0755 5373.240234 165.102203 1592977.25 166.105499 53067.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013938388 PEPMASS=222.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formetanate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC(=C1)N=CN(C)C INCHI=InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15) INCHIAUX=RMFNNCGOSPBBAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938388 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938388 SCANS=4607 46.064899 1743119.125 46.067299 41148.5 65.0383 184323.0 93.033302 142596.9375 111.0438 715256.3125 120.044197 669640.4375 121.039398 148697.015625 165.102203 264142.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013938389 PEPMASS=222.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formetanate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC(=C1)N=CN(C)C INCHI=InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15) INCHIAUX=RMFNNCGOSPBBAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938389 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938389 SCANS=4608 46.064999 1446608.875 65.038399 571710.1875 93.033302 172083.65625 109.052101 23763.099609 111.0439 858946.125 120.044296 275754.78125 121.039497 191718.984375 165.102203 27087.279297 END IONS BEGIN IONS TITLE=CCMSLIB00013938390 PEPMASS=222.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Formetanate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC(=C1)N=CN(C)C INCHI=InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15) INCHIAUX=RMFNNCGOSPBBAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938390 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938390 SCANS=4609 46.064899 1096241.375 65.038399 931318.5625 93.033302 115416.976562 109.052101 28171.400391 111.0439 570107.3125 120.044197 75359.5625 121.039497 140959.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013938391 PEPMASS=222.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Formetanate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC(=C1)N=CN(C)C INCHI=InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15) INCHIAUX=RMFNNCGOSPBBAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938391 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938391 SCANS=4610 46.064899 963494.3125 65.0383 505293.09375 80.049202 41198.511719 93.033302 62445.011719 111.0439 423070.25 120.044197 233962.265625 121.039497 96392.421875 147.666504 20481.220703 147.676605 24672.400391 147.697998 26268.810547 165.102203 79403.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013938392 PEPMASS=378.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naled_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC(Br)C(Cl)(Cl)Br INCHI=InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 INCHIAUX=BUYMVQAILCEWRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938392 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938392 SCANS=4611 52.917099 12115.389648 52.9179 7028.660156 52.919601 6440.939941 52.9202 2419.550049 112.999802 3019.360107 127.015297 2500115.75 128.018799 28345.699219 144.981506 84603.921875 145.025604 3035.590088 173.863205 18470.150391 204.926102 4422.5 252.781906 34847.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013938393 PEPMASS=378.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naled_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC(Br)C(Cl)(Cl)Br INCHI=InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 INCHIAUX=BUYMVQAILCEWRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938393 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938393 SCANS=4612 52.917198 4606.52002 52.917999 3711.360107 52.9189 3167.149902 52.919701 2422.169922 78.994301 3786.0 112.999603 34186.929688 127.015297 2144051.0 128.018707 23491.75 144.981506 56456.730469 173.863297 107945.460938 188.931503 2947.77002 204.926193 6910.02002 252.782104 28789.720703 END IONS BEGIN IONS TITLE=CCMSLIB00013938394 PEPMASS=378.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naled_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC(Br)C(Cl)(Cl)Br INCHI=InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 INCHIAUX=BUYMVQAILCEWRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938394 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938394 SCANS=4613 52.9165 3507.620117 52.9174 7432.930176 52.918098 9119.639648 52.919201 6544.740234 78.994003 7992.990234 95.996902 9483.719727 112.999603 74644.289062 127.015297 1845854.125 128.018707 22553.529297 144.9814 33554.488281 173.863205 234441.390625 252.781906 9062.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013938395 PEPMASS=378.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naled_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC(Br)C(Cl)(Cl)Br INCHI=InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 INCHIAUX=BUYMVQAILCEWRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938395 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938395 SCANS=4614 52.916801 5065.120117 52.917599 7289.740234 52.918499 6130.339844 52.919399 7697.839844 78.994003 23996.390625 95.996803 19785.839844 112.999603 159278.03125 127.015297 1431796.75 128.018707 14868.929688 144.981506 13242.790039 173.863205 311182.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013938396 PEPMASS=378.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naled_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC(Br)C(Cl)(Cl)Br INCHI=InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 INCHIAUX=BUYMVQAILCEWRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938396 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938396 SCANS=4615 48.9837 8725.620117 52.916901 10778.990234 52.917599 2457.889893 52.9184 6894.490234 52.919102 8741.379883 52.919701 4059.879883 64.978302 4862.72998 65.986099 3334.969971 78.994003 42068.078125 95.996902 21919.970703 97.004898 2358.52002 98.983803 2174.47998 112.999603 223873.921875 127.015297 1001941.75 128.018997 11280.679688 144.9814 4697.919922 173.863205 302528.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013938397 PEPMASS=378.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Naled_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC(Br)C(Cl)(Cl)Br INCHI=InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 INCHIAUX=BUYMVQAILCEWRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938397 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938397 SCANS=4616 46.967999 2335.439941 48.9837 28382.970703 52.916599 8251.900391 52.9175 5284.970215 52.918701 12535.870117 52.919601 6724.819824 64.978401 12848.639648 65.986298 6502.220215 76.9786 8610.019531 78.994003 67771.796875 94.944801 7162.77002 95.996803 16084.0 97.0047 3640.169922 98.983902 6768.540039 112.999496 246948.4375 113.008598 3182.429932 127.015198 603238.375 128.018906 6739.899902 173.863205 254199.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938398 PEPMASS=378.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Naled_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC(Br)C(Cl)(Cl)Br INCHI=InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 INCHIAUX=BUYMVQAILCEWRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938398 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938398 SCANS=4617 59.975899 16370.879883 64.978401 12040.580078 76.9786 8471.709961 78.994003 42593.5 94.944702 19606.689453 95.996803 13036.919922 98.983902 7866.049805 112.999496 170439.625 127.015198 973659.125 128.018707 12342.419922 144.981506 11439.679688 147.666397 20715.060547 147.6763 26679.390625 147.6978 27100.349609 147.707993 20005.910156 173.863205 296343.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013938399 PEPMASS=289.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSC(C)(C)C INCHI=InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 INCHIAUX=XLNZEKHULJKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938399 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938399 SCANS=4618 58.028702 71881.859375 58.064899 160331.125 59.068298 44771.671875 86.059799 101667.1875 87.063301 41116.140625 118.031998 520144.96875 119.035202 260359.84375 120.027702 122165.078125 146.0634 2498978.0 147.066406 2798119.0 148.059097 894267.125 END IONS BEGIN IONS TITLE=CCMSLIB00013938400 PEPMASS=289.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSC(C)(C)C INCHI=InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 INCHIAUX=XLNZEKHULJKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938400 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938400 SCANS=4619 58.028599 370760.0 58.064899 479749.46875 59.031898 62501.839844 59.068298 130147.648438 61.010399 40321.738281 86.059799 302897.1875 87.063202 118962.398438 90.037003 85769.5 118.031998 1376241.75 119.035202 700551.5625 120.027802 354896.4375 146.0634 949089.3125 147.066406 1050062.25 148.059097 343889.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013938401 PEPMASS=289.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSC(C)(C)C INCHI=InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 INCHIAUX=XLNZEKHULJKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938401 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938401 SCANS=4620 55.0177 62760.230469 58.0285 893529.5625 58.064899 667426.75 59.031898 156949.796875 59.068298 180784.90625 61.010399 103542.25 86.059799 285630.375 87.0261 37287.171875 87.063202 113255.578125 90.037003 162447.234375 91.040398 50884.550781 92.0327 37341.109375 118.031898 1248333.375 119.035103 626151.125 120.027702 319585.09375 146.0634 181969.3125 147.066498 193204.0 148.059097 62484.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013938402 PEPMASS=289.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSC(C)(C)C INCHI=InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 INCHIAUX=XLNZEKHULJKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938402 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938402 SCANS=4621 55.017601 108061.671875 58.0285 1352785.5 58.064899 674381.0 59.025501 38007.328125 59.031898 251633.609375 59.068199 192861.265625 61.010399 134118.5625 86.059799 151675.9375 87.063202 57035.570312 90.037003 170295.15625 91.040398 54644.660156 118.031898 547396.8125 119.035202 275331.5625 120.027702 142252.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013938403 PEPMASS=289.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSC(C)(C)C INCHI=InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 INCHIAUX=XLNZEKHULJKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938403 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938403 SCANS=4622 55.017601 141842.9375 58.0285 1545232.625 58.064899 647679.25 59.031898 274187.25 59.068298 176461.28125 61.010399 121232.15625 86.059799 63331.570312 90.037003 103619.429688 118.031898 166019.515625 119.035202 84618.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013938404 PEPMASS=289.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSC(C)(C)C INCHI=InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 INCHIAUX=XLNZEKHULJKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938404 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938404 SCANS=4623 55.017601 141592.1875 56.021 38980.128906 57.057098 43972.890625 58.0285 1498730.0 58.064899 605501.5 58.994801 61962.730469 59.0256 41132.71875 59.031898 271191.3125 59.068298 171136.453125 61.010399 90782.867188 90.037003 50008.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013938405 PEPMASS=289.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Terbufos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCSC(C)(C)C INCHI=InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 INCHIAUX=XLNZEKHULJKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938405 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938405 SCANS=4624 55.017601 87683.203125 58.0285 1027187.5 58.064899 454910.875 58.994801 48959.03125 59.031898 180167.703125 59.068199 126332.703125 61.010399 73246.078125 86.059799 66429.34375 90.037003 66012.5625 118.031898 240726.5625 119.035202 122428.726562 120.027702 62841.320312 147.676804 32242.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013938406 PEPMASS=343.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiophanate methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1 INCHI=InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) INCHIAUX=QGHREAKMXXNCOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938406 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938406 SCANS=4625 74.005798 28033.070312 76.0392 39506.71875 85.969498 37115.320312 90.054802 10592.990234 109.075897 37021.898438 117.995598 69461.273438 134.071198 25215.759766 135.055298 16443.5 149.016998 17319.75 151.032394 5540909.5 152.0354 202001.34375 160.050507 108518.078125 177.011505 16869.119141 192.076706 276394.625 193.0802 11921.679688 194.038193 220099.609375 209.037903 35364.828125 219.033401 100093.40625 226.064407 132367.96875 235.994797 228784.40625 236.997406 10964.679688 245.013 12266.669922 251.059692 114018.898438 268.020996 168012.8125 269.023804 10280.160156 277.039001 41509.28125 279.000397 37216.839844 311.026794 153744.609375 312.029114 10731.070312 343.053009 14034.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013938407 PEPMASS=343.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiophanate methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1 INCHI=InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) INCHIAUX=QGHREAKMXXNCOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938407 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938407 SCANS=4626 74.005699 178838.125 76.039101 112105.242188 85.969299 251863.4375 93.057198 22602.039062 109.075897 128769.820312 117.995598 156733.3125 118.052498 10645.44043 134.071198 52538.328125 135.055206 60853.410156 149.0168 92929.789062 150.024002 10493.429688 151.032303 5903187.5 152.035294 219661.90625 160.050507 276620.0 161.053802 9645.629883 174.065994 10794.509766 176.027603 15326.349609 177.011597 40994.511719 190.043304 12839.839844 192.076706 146731.4375 192.9888 34596.359375 194.038193 75436.3125 209.037903 11116.480469 219.033401 62836.738281 235.994797 88173.242188 245.012802 13115.589844 251.059799 10872.299805 277.039307 8124.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013938408 PEPMASS=343.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiophanate methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1 INCHI=InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) INCHIAUX=QGHREAKMXXNCOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938408 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938408 SCANS=4627 46.994801 11353.980469 52.917 7706.939941 52.9184 7668.430176 74.005699 327154.875 76.039101 137816.90625 85.969299 420595.75 92.049301 34119.769531 93.057098 161382.984375 107.060204 27907.669922 109.075897 222220.0625 117.995598 131335.859375 118.052399 61378.691406 119.060204 30123.439453 134.071198 58657.238281 135.055206 65075.871094 149.0168 148459.5625 150.023895 14450.05957 151.032394 5063457.5 152.0354 190093.703125 160.050507 391642.8125 161.053696 14238.55957 174.065796 8855.730469 176.027496 14672.469727 177.011597 36185.261719 190.043304 12885.759766 192.076797 30690.800781 192.988998 51689.339844 202.006897 7974.339844 219.033707 9368.290039 235.9953 9128.55957 END IONS BEGIN IONS TITLE=CCMSLIB00013938409 PEPMASS=343.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiophanate methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1 INCHI=InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) INCHIAUX=QGHREAKMXXNCOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938409 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938409 SCANS=4628 42.033699 7464.740234 44.979198 6651.339844 46.994801 27775.529297 52.9174 10718.410156 52.918499 9887.589844 65.038498 11935.639648 74.005699 367190.625 76.039101 127738.882812 85.969299 481165.84375 92.049301 132427.59375 93.057098 530227.8125 94.060501 15085.049805 107.060204 66200.023438 109.075897 235126.90625 117.995598 74656.601562 118.052399 234131.3125 119.060204 100606.460938 122.005798 10149.830078 124.021599 7479.939941 132.055496 17759.119141 134.071198 58775.371094 135.013596 11504.030273 135.055206 41485.839844 149.0168 198497.0625 150.024002 23760.400391 151.032394 3870128.75 152.0354 143509.234375 160.050507 390869.5 161.053802 15071.740234 175.020004 13094.519531 176.027603 7865.419922 177.011703 27076.070312 192.988907 35675.730469 202.006805 7905.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013938410 PEPMASS=343.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiophanate methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1 INCHI=InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) INCHIAUX=QGHREAKMXXNCOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938410 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938410 SCANS=4629 46.994801 49062.128906 65.038399 53046.058594 74.005699 316542.5 76.039101 90372.03125 85.969299 513839.71875 92.049301 324407.03125 93.057098 1000382.5 94.060501 28377.279297 107.060204 83177.28125 109.075897 185114.703125 117.995598 33338.269531 118.052399 526007.5 119.060097 176016.875 122.005699 44321.601562 132.055496 56898.140625 134.071106 44208.179688 135.055099 27000.599609 149.016693 221924.25 150.024094 34797.421875 151.032303 2442971.0 152.035294 90305.171875 160.0504 323050.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938411 PEPMASS=343.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiophanate methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1 INCHI=InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) INCHIAUX=QGHREAKMXXNCOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938411 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938411 SCANS=4630 46.9949 70836.390625 65.038399 152343.40625 74.005699 243766.765625 76.039101 56137.21875 80.049301 37657.121094 85.969299 530367.125 92.049301 501351.5625 93.057198 1276841.25 94.060501 37875.851562 105.044601 42580.179688 107.060204 79186.1875 109.075897 105343.296875 118.052399 776881.125 119.060204 200629.234375 122.005798 112660.21875 132.055603 93473.617188 149.0168 177096.21875 150.024399 41364.871094 151.032394 1219735.0 152.035507 44707.128906 160.050507 218065.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013938412 PEPMASS=343.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thiophanate methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1 INCHI=InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) INCHIAUX=QGHREAKMXXNCOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938412 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938412 SCANS=4631 65.038399 237399.75 66.046204 33796.710938 74.005699 218249.40625 76.039101 65453.390625 80.049202 39976.679688 85.969299 487349.03125 90.0336 44474.050781 91.041496 75524.820312 92.049301 288995.3125 93.057098 797343.5625 105.044601 49224.660156 107.060204 53289.789062 109.075897 128688.9375 117.995598 37989.578125 118.052399 517502.6875 119.060097 126521.148438 122.005798 100231.15625 132.055496 46915.808594 134.071198 33135.910156 149.016693 138220.40625 151.032394 2213515.25 152.0354 81622.796875 160.050507 245900.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013938413 PEPMASS=288.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vamidothion_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(C)SCCSP(=O)(OC)OC INCHI=InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) INCHIAUX=LESVOLZBIFDZGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938413 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938413 SCANS=4632 52.9179 22859.039062 58.064899 15889.509766 118.031898 57117.371094 146.063293 388004.8125 146.076599 19517.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013938415 PEPMASS=288.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vamidothion_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(C)SCCSP(=O)(OC)OC INCHI=InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) INCHIAUX=LESVOLZBIFDZGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938415 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938415 SCANS=4634 52.9193 20392.25 58.0285 63802.109375 58.064899 52466.03125 86.059998 17291.460938 90.037102 14486.650391 118.031799 143316.9375 146.0634 20664.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013938416 PEPMASS=288.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vamidothion_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(C)SCCSP(=O)(OC)OC INCHI=InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) INCHIAUX=LESVOLZBIFDZGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938416 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938416 SCANS=4635 52.919201 21710.550781 55.0177 12336.219727 58.0285 96898.132812 58.064899 56032.140625 86.060097 12327.150391 115.420502 10601.089844 118.031799 56851.519531 240.709595 10429.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013938417 PEPMASS=288.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vamidothion_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(C)SCCSP(=O)(OC)OC INCHI=InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) INCHIAUX=LESVOLZBIFDZGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938417 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938417 SCANS=4636 52.917 22455.800781 52.919498 13115.849609 58.0285 102936.078125 58.064899 55513.949219 61.010601 10690.379883 88.857498 10294.030273 106.041603 11416.099609 118.031998 21572.089844 130.538696 10770.639648 210.150696 9307.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013938418 PEPMASS=288.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Vamidothion_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(C)SCCSP(=O)(OC)OC INCHI=InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) INCHIAUX=LESVOLZBIFDZGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938418 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938418 SCANS=4637 52.917999 25414.599609 58.0285 95156.65625 58.064899 41744.980469 61.0103 11572.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013938419 PEPMASS=288.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Vamidothion_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(C)SCCSP(=O)(OC)OC INCHI=InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) INCHIAUX=LESVOLZBIFDZGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938419 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938419 SCANS=4638 47.989601 9613.009766 58.028599 67930.0 58.064899 26861.119141 118.031898 24579.320312 147.660904 17077.330078 147.671402 30282.140625 147.693604 34328.679688 147.703995 23711.310547 147.7146 16046.580078 153.375305 9387.480469 224.032303 9002.19043 END IONS BEGIN IONS TITLE=CCMSLIB00013938420 PEPMASS=360.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Florasulam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F INCHI=InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 INCHIAUX=QZXATCCPQKOEIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938420 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938420 SCANS=4639 52.916599 3395.280029 52.917198 3787.300049 52.9188 17755.330078 52.919701 3848.919922 128.030594 58731.46875 129.0383 2660769.25 130.041702 81581.5625 144.025406 49163.128906 145.033203 61945.648438 146.0401 4330.0 154.675797 2326.98999 169.050507 2253.26001 191.992401 207922.640625 192.995499 6082.620117 216.011398 3119.590088 217.019104 7268.290039 276.069397 2261.310059 296.075104 37216.519531 360.037201 280558.375 361.039612 23964.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013938421 PEPMASS=360.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Florasulam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F INCHI=InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 INCHIAUX=QZXATCCPQKOEIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938421 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938421 SCANS=4640 52.917198 5947.759766 52.9179 3279.290039 52.9188 3563.870117 52.919701 5527.200195 101.050903 2616.909912 115.030098 12472.469727 127.030197 3781.620117 128.030594 150617.21875 129.0383 3847828.25 130.041702 125523.992188 143.048996 6854.359863 144.025497 111181.101562 145.033203 37319.089844 146.040802 7674.109863 169.051697 4409.5 191.992706 68256.140625 196.031998 6720.390137 216.011993 1953.319946 296.075989 13880.669922 360.037292 6035.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013938422 PEPMASS=360.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Florasulam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F INCHI=InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 INCHIAUX=QZXATCCPQKOEIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938422 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938422 SCANS=4641 52.9174 8204.860352 52.918301 11397.030273 52.9193 4804.290039 101.050797 5254.930176 108.024597 3875.800049 109.032097 11613.849609 114.046097 5737.330078 115.030098 15682.370117 126.0355 2667.100098 127.030098 5289.640137 128.030594 137236.671875 129.0383 3902405.5 130.041702 130186.109375 143.049606 2379.5 144.025497 111949.523438 145.033096 24601.779297 146.041 10752.509766 154.676697 3166.159912 155.041397 3276.72998 168.036606 9869.450195 169.051895 2443.860107 191.991898 2711.959961 196.031693 4720.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013938423 PEPMASS=360.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Florasulam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F INCHI=InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 INCHIAUX=QZXATCCPQKOEIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938423 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938423 SCANS=4642 52.917702 15390.450195 52.918201 4163.100098 52.9198 3892.169922 74.003403 3887.409912 74.040001 4045.800049 81.013496 3679.469971 82.021202 4098.810059 89.025803 3480.47998 101.019798 7476.700195 101.050797 3575.310059 102.027397 8631.30957 108.0243 17919.269531 109.032097 49491.640625 114.045998 4517.359863 115.030098 12844.150391 126.034897 10229.620117 127.029999 4640.339844 128.030594 92196.296875 128.674301 3347.76001 129.0383 3868164.5 129.4039 3247.330078 130.041702 123936.460938 144.025497 81918.28125 145.033096 15941.509766 146.041107 12698.099609 168.036697 13903.110352 END IONS BEGIN IONS TITLE=CCMSLIB00013938424 PEPMASS=360.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Florasulam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F INCHI=InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 INCHIAUX=QZXATCCPQKOEIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938424 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938424 SCANS=4643 52.917 10464.799805 52.918098 6660.410156 52.919201 10539.990234 62.0149 5580.25 63.0228 2888.550049 74.003502 4564.700195 74.039902 3842.209961 81.013397 7540.97998 82.021202 13847.019531 89.025803 12474.94043 101.0196 20518.990234 102.027298 37456.238281 108.0243 33125.660156 109.031998 204325.046875 110.0355 4848.779785 114.045998 3187.300049 115.029999 6070.779785 116.030602 6076.549805 124.019302 8035.839844 126.034897 16932.990234 128.030502 52359.101562 128.673996 2986.360107 129.0383 3599268.25 129.404495 3653.699951 130.041702 121126.273438 144.025497 55903.949219 145.033203 11305.080078 146.041 7989.640137 161.038101 3117.959961 168.036697 10454.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013938425 PEPMASS=360.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Florasulam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F INCHI=InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 INCHIAUX=QZXATCCPQKOEIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938425 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938425 SCANS=4644 42.033699 3699.659912 52.018101 5136.310059 52.030602 11972.219727 52.916901 3590.360107 52.917801 12248.919922 52.918598 6985.200195 57.013401 5392.049805 62.0149 20053.349609 63.022701 11050.400391 72.036903 4660.120117 74.003502 6972.299805 78.033501 3562.080078 79.041496 7147.589844 80.025398 9292.620117 81.013298 17505.589844 82.021103 58026.71875 89.025803 52569.050781 98.036003 12916.410156 100.031799 4262.370117 101.019501 36623.238281 102.027298 89790.226562 108.0242 44158.71875 109.031998 497341.34375 110.0355 15061.959961 116.030602 7657.859863 124.019302 10423.730469 126.034798 19073.179688 127.042603 6298.819824 128.030502 26817.900391 129.0383 2949313.75 130.041702 101342.320312 144.025497 28546.060547 145.032898 4888.890137 168.036499 5484.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013938426 PEPMASS=360.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Florasulam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F INCHI=InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 INCHIAUX=QZXATCCPQKOEIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938426 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938426 SCANS=4645 52.018002 11561.379883 52.030602 12287.889648 57.013401 8091.279785 62.0149 69235.179688 63.022701 57766.519531 72.036697 6138.430176 79.041397 5918.410156 80.025398 17335.029297 81.013298 76672.351562 82.021103 160744.015625 88.017998 8322.929688 89.025803 83608.039062 98.036003 7338.680176 101.0196 59045.289062 102.027397 80492.101562 108.0243 36948.71875 109.032097 367683.375 110.0355 10744.240234 115.030197 6438.859863 126.034897 12912.400391 128.030594 55265.628906 129.0383 2743709.25 130.041702 89227.476562 144.025497 48071.578125 145.033005 8900.849609 147.663101 11168.570312 147.669296 14663.780273 147.674301 11147.5 147.678696 13413.370117 147.695099 18039.529297 147.702301 21937.400391 147.709702 10655.919922 168.036896 9504.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938427 PEPMASS=270.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mephosfolan_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)N=C1SCC(C)S1 INCHI=InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3 INCHIAUX=LTQSAUHRSCMPLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938427 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938427 SCANS=4646 41.824299 504.420013 42.010799 720.200012 42.680599 774.710022 43.596802 1476.73999 44.979301 8390.400391 45.0154 574.809998 45.190701 1089.02002 46.992802 1155.660034 46.9949 109153.546875 46.997299 1098.459961 49.541401 1583.359985 50.195999 1666.300049 52.917 12244.349609 52.917999 11680.160156 52.918701 2470.0 52.9193 11297.799805 56.862099 1709.359985 57.065701 523.570007 59.990501 4819.990234 62.059601 587.219971 63.8283 417.51001 64.641098 781.5 64.979103 3365.709961 66.405098 1790.219971 69.6157 539.780029 72.1782 1637.069946 75.021896 615.460022 75.0261 1419315.0 75.081703 548.859985 76.025299 678.97998 76.029602 15323.160156 76.479401 1669.859985 79.5196 582.450012 80.974098 1553.859985 81.981903 1213.550049 97.560402 941.429993 99.0075 5455.779785 100.010803 3546.070068 103.057503 866.190002 107.985497 507.980011 111.236099 1730.130005 115.742401 684.200012 118.205399 794.599976 120.237801 592.359985 127.038803 878.200012 128.042007 907.97998 134.392593 742.960022 136.488602 1014.51001 139.118607 539.429993 139.956406 2126719.75 140.094193 2139.76001 140.957108 2339.100098 142.398102 1401.209961 149.789795 607.130005 157.967102 29774.009766 162.776001 1683.780029 167.446396 536.469971 167.987701 3890376.5 168.002808 707.98999 168.532593 426.070007 168.990494 47713.039062 172.570908 861.669983 185.637299 1115.380005 185.998199 7081.669922 195.998795 1472.73999 196.018997 3989504.25 196.7052 667.719971 197.021805 95754.59375 212.533493 965.039978 213.975403 414195.15625 214.977997 5559.72998 218.281906 402.290009 242.006699 1046650.4375 242.0298 3320.72998 243.009094 38394.941406 253.0177 4804.680176 268.094604 1772.550049 270.038086 1156695.0 271.04071 50181.171875 276.202789 1029.48999 278.684906 1188.910034 END IONS BEGIN IONS TITLE=CCMSLIB00013938428 PEPMASS=270.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mephosfolan_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)N=C1SCC(C)S1 INCHI=InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3 INCHIAUX=LTQSAUHRSCMPLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938428 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938428 SCANS=4647 41.038601 72950.570312 44.979301 20088.119141 46.994999 330082.875 52.917999 5765.509766 59.990398 25243.779297 64.979301 8614.05957 75.026199 1872993.375 76.029602 22731.789062 98.9842 7569.339844 99.0075 6357.5 100.0214 6110.390137 109.004997 10973.530273 139.5457 5399.640137 139.956604 5351699.0 140.369003 5656.069824 140.957901 24826.380859 157.966904 8549.480469 167.9879 1840707.875 168.990494 26657.880859 195.964996 23189.669922 195.997192 6028.5 196.019104 389472.5625 197.021606 8834.530273 213.975601 147322.765625 242.006897 68534.726562 270.038513 13346.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013938429 PEPMASS=270.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mephosfolan_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)N=C1SCC(C)S1 INCHI=InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3 INCHIAUX=LTQSAUHRSCMPLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938429 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938429 SCANS=4648 41.038399 130976.90625 44.979198 41224.859375 46.994801 627953.25 52.917599 6357.100098 52.9184 8654.120117 52.9193 7151.5 59.990101 229528.296875 64.979103 7337.330078 75.0261 1581392.75 76.029503 18232.539062 80.9739 6293.47998 81.981796 5949.870117 96.950699 8001.319824 98.984001 41057.988281 100.0214 14389.589844 109.004799 28134.740234 114.961197 37776.140625 139.956497 6144885.5 140.957703 27321.039062 157.966797 7958.810059 167.9879 294272.59375 195.965302 11409.379883 196.019196 16230.25 213.975693 24029.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013938430 PEPMASS=270.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mephosfolan_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)N=C1SCC(C)S1 INCHI=InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3 INCHIAUX=LTQSAUHRSCMPLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938430 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938430 SCANS=4649 41.038399 174588.765625 41.040401 2648.75 42.033699 2069.679932 44.979198 69020.390625 46.994801 859526.125 46.997299 4705.069824 47.998199 2923.219971 52.917099 5864.640137 52.917702 6437.140137 52.918598 5752.089844 52.919201 5291.5 53.001999 1906.76001 59.049099 2491.01001 59.990101 859211.6875 59.9935 4127.629883 60.993301 2682.389893 64.978996 7993.240234 67.041496 5286.5 73.010498 2721.76001 75.0261 998222.8125 76.029503 11126.299805 80.973801 6056.620117 81.981697 3685.679932 96.9506 25884.800781 98.984001 133286.328125 99.007599 2090.399902 100.0214 8941.400391 109.004799 38251.441406 114.961197 118987.703125 134.008698 3349.580078 139.545593 2967.02002 139.956497 4529154.0 140.369507 3397.790039 140.957901 21381.25 155.933594 4444.27002 157.966904 5317.319824 167.9879 21152.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013938431 PEPMASS=270.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mephosfolan_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)N=C1SCC(C)S1 INCHI=InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3 INCHIAUX=LTQSAUHRSCMPLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938431 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938431 SCANS=4650 41.038399 196857.546875 44.979198 93919.773438 46.994801 988189.0625 59.990002 1597591.0 64.978699 14948.040039 75.0261 535005.875 80.973701 8661.049805 96.9506 42732.96875 98.984001 327882.71875 109.004799 35017.488281 114.961197 187643.453125 139.956497 2559939.0 140.957993 11995.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013938432 PEPMASS=270.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mephosfolan_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)N=C1SCC(C)S1 INCHI=InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3 INCHIAUX=LTQSAUHRSCMPLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938432 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938432 SCANS=4651 41.038399 280278.8125 44.979198 165805.578125 46.994801 1386530.125 59.990002 2682449.25 64.9785 53614.019531 75.0261 355396.84375 96.9506 70945.023438 98.984001 811986.75 109.004799 40389.140625 114.961197 282968.1875 139.956497 1647170.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938433 PEPMASS=270.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mephosfolan_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)N=C1SCC(C)S1 INCHI=InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3 INCHIAUX=LTQSAUHRSCMPLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938433 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938433 SCANS=4652 46.967999 26697.240234 46.994801 994003.5625 58.9823 72048.429688 59.990101 1638110.75 62.962898 64415.429688 64.9785 70353.609375 75.0261 600988.25 78.940002 46794.199219 80.973503 41125.730469 96.950699 31971.779297 98.984001 750236.8125 109.004799 34368.949219 114.961197 193561.203125 139.956497 3083094.0 147.671295 25411.25 147.702301 20257.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013938434 PEPMASS=300.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosphamidon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3 INCHIAUX=RGCLLPNLLBQHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938434 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938434 SCANS=4653 43.018299 9464.75 44.013 21830.570312 52.917301 10673.240234 52.918598 10428.040039 67.054199 9870.879883 72.044296 155680.1875 72.080597 125320.171875 74.096298 310494.5625 74.999496 8727.44043 75.994797 15634.980469 100.0756 1103495.125 100.978897 13660.30957 101.079002 24343.0 102.9944 105567.859375 103.0308 36442.488281 104.026001 93153.648438 110.059998 151544.921875 110.096298 21447.830078 118.005302 28525.199219 127.015404 3824992.25 128.018707 31883.820312 129.010101 22329.699219 132.057297 443631.46875 138.091293 156577.6875 146.036697 226124.765625 174.067902 6209193.0 175.071198 246748.140625 226.987 1806311.0 227.990494 57657.039062 300.076202 236653.328125 301.079407 9594.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938435 PEPMASS=300.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosphamidon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3 INCHIAUX=RGCLLPNLLBQHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938435 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938435 SCANS=4654 43.017799 41604.539062 44.013 113415.609375 67.054001 33297.488281 72.044197 485892.03125 72.080597 166457.453125 72.983803 46003.578125 74.096199 110248.140625 74.999397 51040.390625 75.994698 212240.5625 82.064903 33981.421875 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938436 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938436 SCANS=4655 43.017601 99230.898438 44.012901 257117.296875 44.049301 16741.75 65.038399 48601.878906 67.054001 45713.109375 72.044197 849429.125 72.080597 121602.25 72.983704 191914.71875 74.096199 68705.28125 74.999397 128797.140625 75.994598 758270.8125 82.064903 80683.453125 88.978699 15051.44043 92.049202 15127.929688 100.0755 685217.375 100.9786 126167.8125 101.015099 60888.070312 101.078903 15716.700195 102.9944 165270.109375 103.030701 15737.0 104.025902 611254.25 110.059898 286490.59375 110.096298 26801.949219 112.999702 23020.480469 118.005203 176834.09375 127.015404 4592480.0 128.018707 40358.800781 129.010101 29993.5 132.057297 1188880.0 133.060699 33909.878906 138.091293 53029.378906 146.036697 143794.609375 174.067993 226374.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938437 PEPMASS=300.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A 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INCHIAUX=RGCLLPNLLBQHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938438 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938438 SCANS=4657 42.033699 20887.519531 43.0177 160739.15625 44.012901 452139.09375 44.049301 24771.060547 48.983799 48958.929688 65.038399 112522.46875 67.041397 27823.0 67.054001 28903.599609 72.044197 576634.5625 72.080597 44880.839844 72.983704 531070.9375 74.096199 28096.730469 74.986801 34339.941406 74.999397 194504.9375 75.994598 1198890.375 78.994102 56334.019531 82.064903 77267.648438 92.049301 25044.570312 93.057098 15436.5 100.0755 57794.140625 100.978699 29429.099609 101.015099 23762.810547 102.9944 37753.210938 103.018204 18003.400391 104.026001 170980.03125 110.059898 83722.828125 112.999702 295543.75 118.005302 41833.828125 127.015404 3613682.5 128.018799 31823.060547 132.057297 70727.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013938439 PEPMASS=300.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938443 SCANS=4662 42.033699 8420.55957 43.0177 9552.889648 44.997299 19912.480469 46.9949 12155.55957 52.9175 15923.400391 52.919102 8811.120117 53.002102 28881.609375 55.0177 30471.029297 68.979202 4277.069824 70.039703 51629.46875 71.012604 333505.96875 71.043098 4772.189941 72.0159 4595.640137 73.028397 5004.75 78.994202 15635.259766 98.763496 10594.030273 99.0075 8533290.0 99.252502 10559.780273 100.010803 187632.703125 110.966301 33553.261719 113.023201 41694.910156 114.984703 5220.700195 117.018097 232914.453125 124.982002 82093.101562 125.014999 5203.700195 127.015198 174686.96875 127.038902 166476.5 128.015396 4313.890137 128.041794 4777.330078 128.976898 291185.40625 142.992599 486725.5625 145.0495 22396.060547 171.024399 7840.859863 194.987701 29836.5 197.992996 5752.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938444 PEPMASS=315.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Malaoxon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC INCHI=InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 INCHIAUX=WSORODGWGUUOBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938444 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938444 SCANS=4663 42.033699 6672.930176 43.0177 25691.580078 44.979198 7996.160156 44.997299 16993.990234 46.994801 30777.509766 52.917 9318.459961 52.918499 12724.929688 52.919399 6069.200195 53.001999 75708.953125 55.0177 40087.121094 64.9786 6982.049805 68.979202 9358.429688 70.039703 46307.449219 71.012604 758223.1875 72.0159 9198.280273 78.994102 51293.570312 98.7631 10088.400391 99.0075 7218546.0 99.252998 10904.69043 100.010803 153063.5625 102.984596 8267.5 110.966301 41813.890625 113.023201 37176.269531 117.018097 172093.0 124.982002 101467.007812 127.015198 224349.875 127.038696 24370.289062 128.976898 352385.375 142.992599 401725.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938445 PEPMASS=315.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Malaoxon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC INCHI=InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 INCHIAUX=WSORODGWGUUOBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938445 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938445 SCANS=4664 42.033699 5299.100098 43.0177 50818.589844 44.979198 21815.109375 44.997299 10420.5 46.967999 8237.150391 46.994801 72853.882812 52.917198 11669.05957 52.918499 9503.719727 52.919601 8384.19043 53.001999 148969.265625 55.0177 39623.539062 62.018299 9252.740234 64.9785 11637.240234 68.979202 9382.540039 70.039703 42899.878906 71.012497 1287662.0 71.043098 2831.97998 72.0159 18868.789062 73.028297 5402.399902 78.994102 125635.90625 89.023201 4480.080078 98.762604 8755.299805 99.0075 5165764.5 99.253502 8755.049805 100.010803 110153.109375 102.984596 12621.629883 110.966301 34728.210938 113.023201 24096.279297 117.018097 85107.203125 124.982002 84498.15625 125.0149 4639.419922 126.0186 3890.51001 127.015198 220450.265625 128.015503 4095.179932 128.976898 316833.0625 142.992599 316646.625 END IONS BEGIN IONS TITLE=CCMSLIB00013938446 PEPMASS=315.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Malaoxon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC INCHI=InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 INCHIAUX=WSORODGWGUUOBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938446 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938446 SCANS=4665 43.0177 92466.023438 44.979198 41468.339844 46.994801 136808.59375 53.001999 222965.15625 55.0177 40113.511719 70.039703 37128.789062 71.012497 1555413.5 78.994102 198780.375 99.0075 3123675.5 100.010902 65255.871094 117.018097 35302.671875 124.982002 46810.601562 127.015198 184651.625 128.976898 240575.375 142.992599 208719.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013938447 PEPMASS=315.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Malaoxon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC INCHI=InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 INCHIAUX=WSORODGWGUUOBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938447 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938447 SCANS=4666 52.916901 5097.060059 52.917999 5206.560059 52.919201 3853.01001 53.001999 137990.953125 55.0177 30125.259766 58.994801 5851.970215 62.018299 4657.899902 64.9785 12321.700195 68.979202 9622.530273 70.039703 31542.619141 71.012497 836667.6875 72.0159 11450.219727 73.028297 3875.379883 78.994102 103434.0 93.009804 3131.350098 98.762299 5371.109863 99.0075 4126228.5 99.253799 5932.919922 100.010803 84539.5 102.984596 7917.22998 110.9664 6642.959961 113.023201 28700.400391 117.018097 94425.421875 124.982002 22075.800781 125.015198 3533.949951 127.015198 151590.5625 127.038803 16508.320312 128.976898 247609.546875 142.992599 284670.71875 147.667099 9239.150391 147.676804 12701.280273 147.698105 12091.44043 147.708099 8631.040039 194.987503 4829.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013938448 PEPMASS=311.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 INCHIAUX=ZDHYERRNXRANLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938448 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938448 SCANS=4667 105.069397 17036.960938 127.015099 113022.960938 137.041504 139619.046875 142.992203 449244.9375 200.005096 18303.679688 217.034805 57660.261719 232.031494 73881.820312 233.039093 79980.460938 278.990692 32964.238281 297.001312 65380.449219 311.016907 291611.34375 312.019989 16316.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013938449 PEPMASS=311.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 INCHIAUX=ZDHYERRNXRANLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938449 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938449 SCANS=4668 78.994102 25073.699219 104.061798 46967.949219 105.069603 72271.96875 124.981796 125245.148438 127.015198 313951.53125 137.041702 129767.226562 139.020996 61213.351562 142.992401 491673.375 200.005493 108502.476562 201.011703 21936.509766 217.035095 50584.640625 232.031799 40640.671875 233.039398 38292.871094 246.964905 22205.050781 278.991211 38932.859375 297.001587 42106.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013938450 PEPMASS=311.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 INCHIAUX=ZDHYERRNXRANLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938450 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938450 SCANS=4669 46.994801 22342.019531 52.917999 18136.320312 62.018299 8873.55957 78.994102 101299.359375 91.054001 24547.269531 104.061798 35076.839844 105.069702 73263.9375 121.064697 10980.30957 122.018402 9975.660156 123.0261 31396.349609 124.981903 97974.179688 127.015297 366189.15625 136.033905 13974.929688 137.041794 61085.960938 138.049393 12055.360352 139.021103 149843.1875 142.992599 419425.9375 167.979202 22197.070312 168.987106 37240.308594 169.994797 28835.189453 200.0056 76669.257812 201.011093 9984.910156 217.035202 10885.820312 246.964905 25613.419922 278.991486 8889.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013938451 PEPMASS=311.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 INCHIAUX=ZDHYERRNXRANLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938451 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938451 SCANS=4670 44.979198 24811.380859 46.994801 59288.378906 52.9179 19745.669922 65.038399 20640.539062 78.994102 179749.5625 79.054001 16183.370117 91.054001 35033.410156 95.048897 21177.25 104.061798 18441.710938 105.069702 57504.328125 123.0261 27176.519531 124.981903 56417.929688 127.015297 277074.34375 137.041794 21575.099609 139.021103 136360.09375 142.992599 261136.046875 167.979294 43621.289062 168.987 66943.289062 169.994797 29827.490234 200.005402 18949.630859 END IONS BEGIN IONS TITLE=CCMSLIB00013938452 PEPMASS=311.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 INCHIAUX=ZDHYERRNXRANLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938452 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938452 SCANS=4671 43.0177 9303.549805 44.979198 45153.851562 46.967899 18586.630859 46.994801 96896.328125 52.918499 21711.660156 62.0182 13528.480469 62.945099 5602.189941 65.0383 30393.800781 66.046204 7053.870117 67.054001 13340.610352 77.0383 13077.040039 78.046204 19861.609375 78.994102 202883.234375 79.054001 22636.730469 91.054001 48701.441406 92.061897 7556.390137 93.009804 6749.660156 93.033203 6176.959961 93.069702 4164.319824 94.0411 20659.470703 95.048897 50293.410156 97.004501 5119.950195 97.010597 6886.580078 103.054001 13145.780273 104.061699 8014.240234 105.033501 5265.950195 105.044601 5862.359863 105.069702 36672.480469 107.049004 9822.570312 109.010498 7191.350098 111.0261 19876.480469 121.010399 19949.640625 121.064796 5818.060059 122.018204 10201.469727 123.0261 21099.630859 124.981796 23801.640625 127.015297 161421.84375 135.026093 7374.930176 137.005295 7810.990234 137.041794 6908.740234 139.021103 77495.453125 139.984207 6405.879883 142.992493 123935.6875 151.984497 3790.51001 154.971802 4985.0 167.979294 32178.230469 168.987 71072.773438 169.994598 11586.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013938453 PEPMASS=311.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 INCHIAUX=ZDHYERRNXRANLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938453 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938453 SCANS=4672 43.0177 13853.139648 44.979198 64954.601562 46.967899 32440.470703 46.994801 110812.382812 51.0228 5242.700195 52.917301 12537.129883 52.9189 14155.730469 62.0182 10851.179688 62.945099 11234.660156 65.0383 36371.429688 66.046204 11760.450195 67.054001 17747.849609 77.0383 20147.779297 78.046204 24316.220703 78.994102 169755.578125 79.0541 23891.630859 89.0383 7919.120117 91.054001 54671.210938 93.009697 8650.389648 94.0411 18862.519531 95.048897 67920.523438 97.010498 10422.639648 103.054001 16598.019531 105.033203 4701.470215 105.044502 9625.469727 105.069702 20630.150391 107.048897 9711.19043 109.010597 8587.910156 111.0261 16742.480469 121.010498 30340.439453 122.018501 9974.570312 123.0261 11796.469727 124.982002 8210.969727 127.015297 72998.6875 135.026093 5187.169922 137.005295 9056.790039 139.021103 28989.029297 139.984207 9279.099609 142.992493 48560.390625 167.979294 16582.369141 168.987 50766.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013938454 PEPMASS=311.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenthion sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3 INCHIAUX=ZDHYERRNXRANLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938454 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938454 SCANS=4673 51.022701 12550.849609 62.0182 8373.009766 62.945099 8726.950195 65.0383 30405.150391 66.046097 7597.279785 67.054001 9309.910156 77.0383 17359.929688 78.046097 19349.619141 78.994102 117584.273438 79.054001 14263.419922 89.0383 8702.05957 91.054001 39772.160156 94.0411 8571.339844 95.048897 43580.160156 97.010498 8360.639648 103.053902 8769.030273 104.061798 8707.450195 105.044502 5901.52002 105.069603 28384.679688 107.048897 7776.069824 111.026199 9564.209961 121.010498 22629.890625 122.018204 8333.889648 123.0261 14561.320312 127.015297 126078.960938 137.041794 9528.709961 139.021103 57428.441406 142.992493 142757.15625 147.660599 8307.040039 147.670502 21783.089844 147.677505 13646.910156 147.693604 19643.050781 147.701706 23116.259766 147.710907 11697.349609 167.979202 19170.410156 168.987106 43072.320312 169.994705 12079.370117 200.005402 13007.179688 246.965195 7274.569824 END IONS BEGIN IONS TITLE=CCMSLIB00013938455 PEPMASS=274.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 INCHIAUX=MGNFYQILYYYUBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938455 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938455 SCANS=4674 40.158901 129.589996 40.384701 137.690002 40.403702 116.709999 40.477798 130.779999 40.4986 138.25 40.520901 540.169983 40.539001 174.809998 40.783901 710.73999 41.041199 152.669998 41.211899 1412.290039 41.360001 145.429993 41.4123 133.539993 41.512001 127.07 41.516701 142.289993 41.5359 117.150002 41.6772 130.320007 41.9133 134.229996 41.938702 124.629997 41.965801 134.5 41.9907 120.370003 42.433899 145.75 42.506401 125.110001 42.792999 143.800003 43.0065 123.190002 43.038898 1565.02002 43.125 125.57 43.332199 130.449997 43.4851 136.789993 43.578499 124.68 43.618801 138.550003 43.667702 124.080002 43.717201 141.630005 44.007099 153.710007 44.031799 128.759995 44.414101 156.429993 44.608398 129.669998 44.6497 139.229996 44.7854 156.600006 44.8531 135.929993 44.8951 1518.589966 44.923698 133.240005 44.939201 122.699997 44.947899 460.309998 45.094002 1391.569946 45.1926 144.490005 45.298599 144.479996 45.306 134.179993 45.4478 122.669998 45.672298 143.050003 45.966499 133.809998 45.990299 140.020004 46.177502 157.899994 46.265499 478.399994 46.361198 133.559998 46.5783 126.010002 46.6035 1466.109985 46.668201 150.380005 46.7528 129.470001 46.8288 135.240005 46.990898 503.609985 47.0564 142.309998 47.1982 118.040001 47.480099 136.190002 47.487801 124.839996 47.5522 125.129997 47.811001 163.669998 47.8675 135.360001 47.887798 133.850006 47.888802 150.830002 47.916599 149.619995 48.064701 124.779999 48.098 128.139999 48.1418 1465.829956 48.169899 149.820007 48.206799 135.559998 48.300598 137.910004 48.449501 128.880005 48.499199 148.860001 48.582802 117.279999 48.905399 149.210007 49.148102 139.279999 49.160301 813.179993 49.207901 151.199997 49.368099 1740.51001 49.440102 143.270004 49.483299 134.899994 49.555302 129.779999 49.9025 1135.369995 49.990002 135.720001 50.276402 132.520004 50.488701 1523.280029 50.668598 131.020004 50.726002 158.809998 50.769798 146.410004 50.879902 152.490005 50.928799 132.039993 51.188202 142.600006 51.362 130.130005 51.6782 166.419998 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158.369995 64.316299 145.600006 64.405899 156.009995 64.857803 173.070007 64.991501 139.910004 65.079697 142.119995 65.201401 170.160004 65.691101 146.570007 65.748199 163.940002 65.772598 130.899994 65.921097 156.139999 65.949303 138.509995 66.098503 123.620003 66.383598 157.850006 67.418701 143.119995 67.485802 138.520004 67.588303 136.699997 67.630798 142.979996 67.718803 142.270004 67.771599 148.809998 68.098396 140.139999 68.4925 132.169998 68.5858 155.399994 68.625801 149.630005 68.654404 138.990005 68.879898 138.389999 69.6343 138.880005 69.657402 144.5 69.7239 155.940002 69.911499 198.289993 69.931099 130.179993 70.3311 132.419998 70.819801 135.309998 70.850601 147.050003 70.917999 131.789993 71.092201 165.600006 72.25 367.950012 72.488701 154.139999 72.708298 1196.849976 72.842499 140.880005 72.988098 145.039993 72.997597 142.970001 73.436203 127.269997 73.859703 168.160004 74.528603 153.789993 74.545502 317.670013 74.572998 132.160004 74.6325 146.419998 74.970703 157.529999 75.115501 141.470001 75.146202 126.309998 75.993301 128.940002 76.1315 137.229996 76.251602 136.970001 76.327103 176.850006 76.640602 124.07 77.905098 144.690002 77.989403 132.949997 78.076797 153.339996 78.388298 131.320007 78.983597 138.020004 79.512802 1502.430054 79.556999 148.619995 79.9356 143.520004 80.174797 133.869995 80.210403 137.220001 80.415901 149.5 80.528297 140.490005 80.888901 148.809998 80.909203 814.840027 81.456703 134.539993 82.349998 147.720001 82.5121 139.059998 82.645203 127.959999 82.7789 149.350006 82.8731 893.669983 83.972801 1799.73999 84.002296 129.240005 84.081596 392.450012 84.1735 147.350006 84.4841 125.769997 85.067101 147.320007 85.105301 125.389999 85.426498 146.550003 85.454597 134.75 85.695099 1447.48999 85.8246 138.880005 86.0961 67593.28125 86.432404 1559.329956 86.740501 141.440002 86.811699 137.320007 87.189102 137.0 87.593201 140.699997 87.603798 132.339996 87.781799 137.270004 88.195702 158.699997 88.3461 147.009995 88.731201 1458.51001 88.980499 165.600006 89.197701 162.369995 89.308197 159.119995 89.6483 136.839996 90.0755 125.75 90.136299 138.190002 90.2742 131.25 90.694199 168.559998 90.830498 142.860001 90.929298 143.289993 91.032799 151.020004 92.487701 126.110001 92.784302 140.270004 93.069 149.949997 93.249901 129.179993 93.335999 136.809998 94.136002 134.009995 95.215897 148.130005 95.4291 1339.5 95.562202 143.020004 96.198799 134.360001 96.291603 142.990005 96.858299 141.729996 97.239304 122.519997 97.289902 1408.079956 97.338898 154.399994 97.421097 134.949997 97.981796 128.720001 98.319 126.43 98.843399 148.130005 98.901604 141.360001 99.253601 396.769989 99.3405 148.979996 99.413597 128.559998 100.391403 149.639999 100.431702 172.880005 100.959099 125.940002 101.197998 335.290009 101.4189 150.979996 101.575203 146.639999 101.916801 347.549988 102.192299 374.160004 103.183403 139.800003 103.681198 146.220001 104.683197 132.210007 104.916 132.580002 105.482498 130.470001 105.816704 148.789993 105.972603 139.029999 106.015701 147.850006 106.2211 159.470001 107.220901 330.109985 108.296097 151.399994 108.562698 133.550003 108.9021 1584.650024 109.719398 137.089996 110.021301 132.320007 110.0709 141.720001 110.220001 126.949997 110.508797 142.630005 110.848701 1572.75 111.014702 137.830002 111.389603 131.740005 111.509003 138.490005 112.233498 172.389999 112.533401 140.419998 112.741402 144.419998 113.944099 534.049988 114.272003 150.970001 114.430199 184.580002 114.978897 130.070007 115.550499 358.880005 115.955101 1790.699951 116.261002 422.190002 117.482697 142.210007 117.693703 141.089996 117.762001 145.289993 118.224403 158.639999 118.283997 151.240005 118.367897 132.759995 118.691299 145.470001 119.258301 135.990005 119.3899 1538.540039 119.545403 361.76001 119.7789 128.050003 119.817802 158.190002 120.4674 148.619995 121.402603 153.479996 122.032204 168.089996 123.567101 133.210007 125.677597 169.660004 126.505096 699.570007 128.018402 169.399994 128.485504 133.820007 128.615494 141.410004 128.6996 156.5 130.228806 163.880005 131.407303 135.660004 131.617905 141.009995 132.4048 414.619995 132.873505 161.320007 133.627304 131.009995 134.252899 141.419998 134.434906 133.789993 134.486893 137.279999 134.736603 124.0 134.847504 652.719971 135.436798 151.5 136.873306 135.699997 136.949203 159.259995 137.794403 133.809998 138.128098 172.369995 139.770996 143.630005 139.865402 317.450012 143.9086 161.270004 144.262802 130.119995 144.572006 395.549988 144.594604 133.139999 145.062393 134.820007 145.266098 136.279999 145.395294 144.240005 145.602493 151.330002 145.667496 164.520004 146.153503 394.399994 146.962402 146.270004 147.116501 61323.890625 147.587494 162.720001 147.808701 126.599998 148.612701 137.929993 150.230804 216.389999 150.420303 132.229996 151.9599 140.399994 152.383408 145.520004 152.482193 145.520004 152.641495 148.029999 153.540298 163.589996 153.882401 140.389999 155.154694 147.789993 155.5186 142.169998 155.737396 150.259995 155.913895 146.259995 156.449799 135.110001 158.620499 137.029999 158.918594 134.089996 159.1577 144.850006 160.9422 161.550003 161.094193 143.899994 162.123596 155.509995 162.471207 159.449997 162.936203 144.690002 164.851501 117.290001 165.083694 132.740005 165.839493 192.529999 166.052902 578.780029 166.537292 147.889999 167.860001 1281.390015 167.869293 146.720001 168.560104 164.970001 168.6436 153.990005 168.763397 149.300003 168.956497 132.320007 169.360306 142.600006 171.557098 146.320007 171.824905 133.610001 171.8965 140.309998 172.330994 166.240005 173.785797 132.399994 173.813904 298.950012 173.906693 146.270004 177.848206 1376.75 179.339905 145.990005 180.376297 147.279999 180.527695 170.679993 180.999695 174.160004 181.0961 150.580002 181.115402 1577.300049 182.384903 166.669998 182.919601 161.550003 185.0327 879.909973 186.195206 139.649994 186.444504 157.350006 186.563599 1542.25 187.467194 149.580002 188.265594 148.100006 188.984406 153.910004 189.163895 6590.549805 189.300003 159.570007 193.2827 176.800003 194.087997 147.580002 194.320496 164.770004 195.609695 163.960007 198.412201 145.830002 199.520798 140.449997 200.792603 138.869995 200.895905 133.940002 200.981201 145.039993 202.643997 1711.0 203.215698 139.070007 203.735596 1363.689941 203.962204 156.559998 204.088806 161.179993 204.360306 195.410004 207.065094 14208.389648 208.225403 154.25 210.419601 435.660004 211.189301 152.539993 211.399994 152.910004 212.509293 155.410004 213.304001 134.479996 222.245697 150.529999 223.497299 603.140015 225.127396 206.289993 228.313507 153.199997 228.9664 140.580002 230.169998 153.639999 231.606796 174.779999 231.741196 178.350006 233.726303 153.570007 234.050003 149.059998 234.096802 143.080002 235.484406 155.839996 235.958206 151.639999 237.348801 145.25 237.686905 142.550003 238.471497 775.690002 241.771606 1699.599976 243.775894 166.690002 244.981903 158.289993 247.155701 142.990005 248.225204 155.149994 248.7332 230.130005 253.726501 161.899994 264.380096 148.559998 266.350098 1643.099976 268.164795 143.039993 271.665314 139.210007 272.030212 136.399994 272.383698 175.690002 273.130493 1999.560059 274.145905 1131.430054 274.252686 11977177.0 274.284088 959.570007 275.256195 1087074.375 275.290985 3924.070068 275.383301 2007.579956 277.3591 167.0 278.320587 1966.189941 279.178406 138.850006 283.788086 161.770004 END IONS BEGIN IONS TITLE=CCMSLIB00013938456 PEPMASS=274.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 INCHIAUX=MGNFYQILYYYUBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938456 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938456 SCANS=4675 41.038601 5876.649902 52.9165 561.799988 52.917099 3864.419922 52.917599 1055.550049 52.918098 3547.679932 52.918499 1098.140015 52.918999 2451.379883 52.919601 2328.179932 57.069698 241274.65625 58.073101 3202.72998 69.069801 9608.490234 84.080704 15955.490234 85.088898 4119.72998 86.091202 676.97998 86.096199 942893.75 87.093803 591.799988 87.099602 17478.419922 91.054199 19507.269531 98.096397 8017.390137 105.069801 18488.810547 107.085197 800.080017 117.070602 1469.27002 119.085503 17954.990234 131.0858 3712.030029 132.093597 8731.759766 133.101105 14142.820312 147.116699 1000597.8125 148.120102 40212.199219 161.132401 25003.929688 189.163696 90040.53125 190.166702 4849.97998 207.064896 10594.799805 218.190399 26502.589844 232.205002 848.960022 259.230499 2793.070068 273.126495 2887.939941 274.252899 5236964.0 275.256287 482868.34375 275.326202 924.580017 275.386993 3207.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013938457 PEPMASS=274.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 INCHIAUX=MGNFYQILYYYUBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938457 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938457 SCANS=4676 41.038399 41851.160156 57.069599 843146.3125 57.0728 27667.160156 58.072899 13337.849609 69.069504 76597.820312 84.080498 60543.558594 85.088303 22132.179688 86.0961 2378420.25 87.099503 52756.308594 91.053902 100218.539062 98.0961 25222.660156 105.069603 248139.84375 107.085197 29070.880859 117.069702 16108.990234 119.085197 262837.0625 132.093094 138495.6875 133.100601 21565.130859 147.116501 3594422.0 148.119904 175578.671875 161.132202 96850.679688 189.163498 84338.789062 218.190201 33439.660156 274.252991 1423127.25 275.256409 135666.125 END IONS BEGIN IONS TITLE=CCMSLIB00013938458 PEPMASS=274.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 INCHIAUX=MGNFYQILYYYUBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938458 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938458 SCANS=4677 41.038502 79433.0 52.917702 5423.649902 52.918499 11363.900391 55.0541 56022.269531 56.0494 4285.890137 57.069698 861882.5625 58.073002 15308.330078 67.0541 5790.950195 69.069702 155381.5625 79.0541 11941.419922 84.080597 82785.101562 85.088501 27953.050781 86.096199 1748588.875 87.099602 39879.089844 91.0541 214382.140625 92.057602 5193.5 93.069801 24877.009766 98.096298 26395.970703 103.054298 5916.290039 104.061897 8721.179688 105.069801 810905.75 106.073196 26674.949219 107.085403 123930.992188 117.069801 143107.96875 119.085403 964168.9375 120.088898 36473.449219 131.085602 30633.839844 132.093307 823972.875 133.097107 33264.160156 145.101196 45823.070312 146.108902 14765.330078 147.116806 3104159.75 148.120193 156723.0625 159.116898 10040.299805 161.132507 77586.296875 189.164093 11202.629883 218.190308 6455.319824 274.253601 95582.21875 275.256989 8559.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013938459 PEPMASS=274.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 INCHIAUX=MGNFYQILYYYUBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938459 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938459 SCANS=4678 41.038399 113826.4375 55.0541 91826.78125 57.069698 585844.4375 69.069702 170889.1875 79.0541 44442.019531 84.080597 97650.648438 86.096199 950878.3125 91.0541 343561.375 93.069702 37650.050781 103.0541 28146.279297 104.061897 64191.859375 105.069801 1019989.0 106.073196 33279.988281 107.085403 172672.515625 117.069801 846679.0 118.073303 27594.029297 119.085403 1268588.125 120.088799 51434.46875 131.085495 82724.953125 132.093307 1649208.25 133.096802 72302.492188 145.101196 61722.640625 146.108902 29270.679688 147.116806 1221225.875 148.120193 63580.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013938460 PEPMASS=274.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 INCHIAUX=MGNFYQILYYYUBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938460 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938460 SCANS=4679 41.038399 170324.171875 55.0541 108287.578125 57.069698 450660.21875 69.069702 169909.6875 79.0541 127432.8125 84.080597 135488.1875 86.096199 625007.375 91.0541 666354.75 93.069801 52467.828125 95.049004 50364.558594 103.0541 89968.046875 104.061897 222154.171875 105.069801 1006708.9375 106.073196 33063.011719 107.085403 158582.09375 115.054199 106581.71875 117.069801 2877555.0 118.073196 107089.28125 119.085403 1183413.375 120.088799 46971.378906 131.085495 233084.796875 132.093307 1926328.625 133.096695 85267.007812 145.101196 48228.261719 147.116806 386440.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013938461 PEPMASS=274.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenpropidin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 INCHIAUX=MGNFYQILYYYUBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938461 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938461 SCANS=4680 55.054001 56265.589844 57.069599 483032.0625 65.0383 90139.578125 69.069603 118737.039062 77.0383 89539.34375 78.046097 53540.671875 79.053902 97043.59375 84.080498 110680.75 86.0961 1032565.3125 91.053902 1057982.125 95.048798 91069.890625 103.054001 112542.742188 104.061798 146171.28125 105.069603 703616.625 107.085197 99283.609375 115.054001 662653.4375 116.0616 87989.890625 117.069603 1872239.375 118.072998 71827.632812 119.085297 768249.5 131.085297 136603.421875 132.093094 921754.875 147.116592 1701708.125 148.119995 88779.117188 274.253113 138162.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013938462 PEPMASS=454.915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triforine_CE15 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl INCHI=InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22) INCHIAUX=RROQIUMZODEXOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938462 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938462 SCANS=4681 52.916599 4258.790039 52.9175 10889.280273 52.9189 14748.200195 52.9198 3987.350098 68.010399 67344.59375 154.661407 3194.800049 176.997803 1718.219971 236.972702 11390.830078 315.957397 20087.810547 336.999207 2269.209961 337.939514 5455.109863 350.019989 958.5 351.934113 22008.830078 360.978699 7392.609863 409.89209 11152.94043 454.915497 17310.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013938463 PEPMASS=454.915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triforine_CE30 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl INCHI=InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22) INCHIAUX=RROQIUMZODEXOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938463 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938463 SCANS=4682 52.917599 12242.910156 52.9198 4449.859863 68.007202 1505.300049 68.010399 56564.800781 154.661301 2359.669922 154.676697 2725.550049 176.997803 9256.94043 179.013702 7398.850098 186.042694 9080.25 187.050797 2341.25 216.009903 1670.599976 236.972794 6430.02002 251.985901 2169.409912 279.980988 11009.410156 315.957703 47826.53125 316.964111 1719.560059 336.99939 2774.860107 351.933899 14848.019531 360.979095 1324.050049 387.910309 2954.090088 END IONS BEGIN IONS TITLE=CCMSLIB00013938464 PEPMASS=454.915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triforine_CE45 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl INCHI=InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22) INCHIAUX=RROQIUMZODEXOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938464 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938464 SCANS=4683 52.916698 6353.959961 52.918098 16422.929688 52.919399 10067.700195 68.010399 29859.689453 98.083603 3932.149902 141.021194 1402.849976 149.987198 4699.589844 152.081406 2667.22998 154.661804 4129.120117 164.079697 1351.780029 176.998001 19308.939453 178.005707 1785.469971 179.013397 11768.980469 180.032394 2430.179932 186.042801 15570.780273 187.050003 5982.310059 212.974594 5938.22998 214.990601 5246.279785 216.009094 14921.379883 216.993393 1070.800049 251.986298 12276.0 260.950989 2463.120117 279.980408 10583.259766 315.957703 24350.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013938465 PEPMASS=454.915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triforine_CE60 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl INCHI=InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22) INCHIAUX=RROQIUMZODEXOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938465 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938465 SCANS=4684 52.917099 14830.75 52.919201 17022.189453 56.0494 1481.589966 68.010498 13901.089844 95.060204 4505.379883 97.075798 8083.720215 98.083603 12321.139648 107.059998 3582.659912 108.068001 2554.810059 109.955803 1612.300049 121.955597 2303.639893 122.071098 4371.97998 124.086502 1465.380005 141.021301 5495.720215 143.036606 2439.070068 144.044601 1767.839966 145.932602 3855.879883 149.987 14752.360352 152.081696 1700.209961 154.661606 2865.889893 154.676102 954.359985 171.948303 1863.640015 176.998001 21382.109375 178.0056 4388.080078 179.013397 8877.299805 180.032303 6728.069824 186.042603 3825.23999 187.050705 2334.060059 188.998596 1185.300049 191.014099 2458.360107 212.975006 5621.209961 214.990906 4458.379883 216.009094 19635.880859 224.975296 5403.939941 236.218399 881.450012 251.985504 8127.399902 260.952515 2887.25 280.988403 4941.970215 315.956909 2034.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013938466 PEPMASS=454.915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triforine_CE75 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl INCHI=InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22) INCHIAUX=RROQIUMZODEXOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938466 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938466 SCANS=4685 52.917 8217.389648 52.918701 12692.5 52.919899 1818.199951 56.049301 6158.089844 62.999298 3385.22998 68.010498 4688.180176 68.049004 1065.449951 70.065002 1035.290039 81.044502 2237.310059 82.944801 6648.450195 83.060097 2267.100098 95.060204 12457.629883 97.075798 9621.049805 98.083603 12578.030273 107.060402 8461.230469 108.068001 5070.970215 109.955803 6133.350098 115.005302 1010.599976 121.955704 9352.589844 122.071701 1168.420044 129.021194 2187.659912 135.971603 2708.590088 141.021301 6451.009766 142.029602 1390.900024 143.036606 4555.990234 144.044296 2814.030029 145.932297 4276.740234 147.659195 2272.820068 147.668594 6711.870117 147.678101 6641.970215 147.6987 9166.219727 147.710098 4065.98999 149.987198 14944.75 153.021301 1338.98999 154.663498 1667.380005 176.998093 13689.919922 178.005905 3519.689941 179.013397 1540.790039 180.032196 4725.080078 188.997803 4324.140137 191.013596 3669.290039 216.008804 11439.639648 224.975098 2996.419922 251.987503 1105.589966 END IONS BEGIN IONS TITLE=CCMSLIB00013938467 PEPMASS=454.915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triforine_CE90 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl INCHI=InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22) INCHIAUX=RROQIUMZODEXOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938467 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938467 SCANS=4686 52.917301 18890.109375 52.9193 14017.230469 56.049301 8139.439941 62.999401 5159.160156 68.049202 4803.02002 70.064903 2401.129883 80.049202 1422.069946 81.044502 3418.689941 82.944702 19000.650391 83.059998 3433.76001 87.994698 1409.27002 95.060303 11611.259766 97.075798 9319.330078 98.083801 9190.480469 107.060097 7443.52002 108.067902 5007.660156 108.960403 2135.27002 109.955498 7823.459961 114.0103 2459.070068 121.955803 16663.400391 122.071297 1677.030029 129.020996 1548.800049 135.971207 1519.160034 141.021194 6639.859863 142.029404 1962.609985 143.036804 4430.589844 149.987106 7406.370117 153.021103 2687.840088 154.662292 1981.859985 154.676102 2827.469971 176.997696 3517.320068 188.998398 1688.98999 191.013702 2583.840088 216.009094 2915.159912 END IONS BEGIN IONS TITLE=CCMSLIB00013938468 PEPMASS=454.915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triforine_CE25,38,59" [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl INCHI=InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22) INCHIAUX=RROQIUMZODEXOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938468 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938468 SCANS=4687 56.049198 3934.159912 68.010498 7060.839844 68.049301 2185.300049 80.049301 3070.959961 81.044701 2087.090088 82.944801 18963.589844 95.060097 9187.320312 97.075798 9664.030273 98.083801 7224.22998 107.060204 6886.459961 108.067902 5237.339844 108.960701 2462.060059 109.955498 3245.340088 114.010498 2218.600098 121.955902 9109.730469 122.071404 1610.119995 129.021393 1709.300049 141.021393 4867.419922 143.036697 2356.040039 145.932404 2393.899902 149.986893 11508.139648 153.020798 1889.069946 176.997894 20287.449219 178.005905 2130.870117 179.013306 6052.52002 180.032196 6597.22998 186.042694 6357.240234 187.050995 1528.119995 188.997894 3573.419922 191.014008 2177.48999 212.974792 6587.029785 214.9897 4131.27002 216.009094 20249.810547 224.974701 7947.819824 251.985306 14577.120117 260.951294 6233.419922 279.980591 14487.040039 280.988312 7619.299805 287.962708 2510.800049 306.912811 1418.699951 315.958008 46729.761719 387.910889 4142.279785 END IONS BEGIN IONS TITLE=CCMSLIB00013938469 PEPMASS=305.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos sulfoxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)C(C)(C)C INCHI=InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=KKOYBOFPUBHPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938469 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938469 SCANS=4688 57.069698 194937.0625 114.961098 241686.625 130.938293 255435.375 142.938293 92862.773438 142.992401 53665.488281 158.969604 732784.0625 170.969604 123668.039062 171.023697 315055.09375 187.000793 3413498.5 188.003403 87063.570312 199.000793 62787.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013938470 PEPMASS=305.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos sulfoxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)C(C)(C)C INCHI=InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=KKOYBOFPUBHPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938470 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938470 SCANS=4689 57.069698 206981.546875 96.9506 87943.273438 112.927696 47277.339844 114.961098 798971.6875 124.981903 52086.488281 128.922607 26087.140625 130.938293 1677806.125 140.959 52614.800781 142.938293 214644.1875 142.992493 27266.570312 153.013107 75524.273438 156.9543 14610.080078 158.969604 1354304.25 159.971802 13524.719727 170.969604 44085.320312 171.023697 172162.359375 174.910294 36219.851562 187.000793 837283.5625 188.003296 17497.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013938471 PEPMASS=305.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos sulfoxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)C(C)(C)C INCHI=InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=KKOYBOFPUBHPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938471 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938471 SCANS=4690 46.994801 24222.220703 52.917301 11704.860352 57.069599 182333.1875 96.9505 236908.90625 112.927597 112072.289062 114.961098 1783635.125 124.981796 25673.419922 128.922607 58606.5 130.938202 2373317.5 131.937698 14419.419922 140.959 30893.650391 142.938293 195912.515625 153.013107 11464.370117 158.969604 484026.28125 171.023804 30281.779297 174.910507 15586.019531 187.0009 67450.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013938472 PEPMASS=305.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos sulfoxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)C(C)(C)C INCHI=InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=KKOYBOFPUBHPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938472 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938472 SCANS=4691 41.038502 11812.480469 46.994801 45077.5 52.917099 7658.040039 52.9184 12954.509766 57.069698 147616.1875 64.9785 38458.199219 78.940102 9453.370117 94.917099 34082.601562 96.9505 369540.125 112.927696 141107.859375 114.961098 2758551.25 128.922699 60406.691406 128.976898 10174.80957 130.938293 1464025.75 142.938293 101662.609375 158.969696 67848.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013938473 PEPMASS=305.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos sulfoxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)C(C)(C)C INCHI=InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=KKOYBOFPUBHPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938473 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938473 SCANS=4692 41.038399 12569.990234 46.967999 10374.0 46.994801 62326.261719 57.069599 109481.53125 62.9897 11046.030273 64.978401 132801.296875 78.939903 27972.800781 94.917099 81261.382812 96.9505 432476.0625 112.927696 149081.671875 114.961098 3240040.75 128.922501 44680.558594 128.9767 11627.599609 130.938293 541776.25 142.938293 35932.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013938474 PEPMASS=305.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbufos sulfoxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)C(C)(C)C INCHI=InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=KKOYBOFPUBHPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938474 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938474 SCANS=4693 41.038399 16645.570312 46.967899 23950.050781 46.994801 53432.460938 57.069599 71092.609375 64.978401 283317.78125 78.939903 69777.390625 94.917 159462.015625 96.9505 417128.34375 112.927696 128188.203125 114.961098 3003226.5 128.922607 18919.869141 130.938202 146275.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013938475 PEPMASS=305.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Terbufos sulfoxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)C(C)(C)C INCHI=InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3 INCHIAUX=KKOYBOFPUBHPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938475 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938475 SCANS=4694 57.069599 62613.011719 64.978401 306562.96875 78.939903 98335.03125 94.917099 134637.953125 96.9505 171377.15625 112.927696 84620.078125 114.961098 2225457.75 128.922699 29868.509766 130.938293 616120.25 142.9384 50780.691406 147.669907 15080.740234 147.675293 15747.950195 147.694107 21920.900391 147.701706 19006.349609 158.969604 42370.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013938476 PEPMASS=284.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fosthiazate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC(C)CC)N1CCSC1=O INCHI=InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 INCHIAUX=DUFVKSUJRWYZQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938476 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938476 SCANS=4695 57.069801 33045.378906 104.016296 7511285.0 105.0196 97326.65625 114.961197 31021.039062 119.993599 68197.351562 139.956497 27389.359375 167.987793 49437.480469 199.9599 1135554.5 200.962006 21558.689453 227.991196 2391580.25 228.993607 78729.382812 END IONS BEGIN IONS TITLE=CCMSLIB00013938477 PEPMASS=284.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fosthiazate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC(C)CC)N1CCSC1=O INCHI=InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 INCHIAUX=DUFVKSUJRWYZQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938477 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938477 SCANS=4696 41.038399 5852.919922 44.0131 5160.430176 44.0494 12255.049805 52.917999 6809.310059 57.069698 65733.03125 60.9743 4985.640137 61.010399 75948.789062 76.021301 33586.660156 96.950699 7258.450195 103.753601 7645.220215 104.016197 10243306.0 104.280098 7919.919922 105.019501 136169.4375 114.961098 72758.359375 119.993401 144256.046875 121.982101 10402.290039 137.959396 156560.796875 139.956406 141253.015625 139.992401 7807.410156 153.013107 10589.650391 165.972198 49664.550781 167.987793 46999.519531 171.965302 10656.849609 181.949402 56534.691406 183.982697 46150.761719 199.960007 698989.0 200.961807 13340.469727 209.980804 14685.219727 227.991302 155569.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013938478 PEPMASS=284.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fosthiazate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC(C)CC)N1CCSC1=O INCHI=InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 INCHIAUX=DUFVKSUJRWYZQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938478 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938478 SCANS=4697 41.038399 9953.19043 44.049301 55866.898438 52.919102 11357.009766 57.069698 68259.867188 61.010399 163015.59375 76.021301 105261.210938 96.9506 18791.330078 104.016197 9837952.0 105.0196 131948.171875 106.004898 9026.700195 114.961197 134269.25 119.9935 148546.3125 121.982201 72054.140625 124.015602 31172.449219 137.959503 469046.84375 138.943497 17175.779297 139.956406 170575.734375 139.992798 34962.96875 165.972198 89532.273438 167.987701 9341.910156 171.965103 49783.078125 181.949402 56124.039062 183.982803 72369.1875 199.960098 182568.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013938479 PEPMASS=284.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fosthiazate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC(C)CC)N1CCSC1=O INCHI=InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 INCHIAUX=DUFVKSUJRWYZQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938479 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938479 SCANS=4698 41.038399 16488.320312 42.033699 22784.160156 43.0415 12104.889648 44.0131 7165.589844 44.049301 172742.15625 45.033298 11399.69043 52.918701 11274.370117 57.069698 53984.429688 58.994801 16535.669922 61.010399 265497.3125 74.005699 33832.378906 76.021301 240518.21875 78.994202 11857.429688 87.9944 12632.80957 94.917099 29098.519531 95.966499 9101.780273 96.9506 30652.109375 98.0 24764.130859 103.971802 104000.210938 104.016197 8472856.0 105.0196 116556.242188 106.004997 22433.189453 110.0 12617.349609 114.961197 212380.8125 119.9935 107707.640625 120.932899 35081.53125 121.982201 119136.671875 124.015701 56937.289062 137.959503 527805.25 138.943497 33506.441406 139.956497 122858.757812 139.992798 58697.359375 165.972305 57992.679688 171.964996 68895.71875 181.949493 22382.619141 183.982803 42188.398438 199.960098 34820.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013938480 PEPMASS=284.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fosthiazate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC(C)CC)N1CCSC1=O INCHI=InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 INCHIAUX=DUFVKSUJRWYZQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938480 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938480 SCANS=4699 41.038399 17841.720703 42.033699 58380.539062 43.0415 32786.179688 44.049301 351992.90625 45.033298 10817.240234 57.069698 36324.671875 58.994801 45327.769531 61.010399 377155.0 64.9785 13404.19043 74.005699 64197.351562 76.021301 377526.96875 76.960701 10083.370117 78.994102 30265.580078 87.9944 21155.080078 94.917099 86537.039062 95.966499 18272.949219 96.9506 38384.820312 97.0047 11322.179688 98.0 47521.871094 103.971703 191765.4375 104.016197 6706755.5 105.0196 88710.84375 106.004997 21239.960938 114.961197 258491.953125 119.993401 60300.71875 120.932899 55031.039062 121.982201 95463.476562 124.015602 49569.25 137.959503 360938.53125 138.943497 28718.669922 139.956406 71661.0625 139.992798 47858.519531 165.972198 18690.259766 171.964996 45393.199219 183.982895 15207.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013938481 PEPMASS=284.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fosthiazate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC(C)CC)N1CCSC1=O INCHI=InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 INCHIAUX=DUFVKSUJRWYZQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938481 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938481 SCANS=4700 41.038399 19733.740234 42.033699 98625.96875 43.0415 54486.539062 44.013 13150.25 44.049301 523553.625 44.051498 8925.110352 45.033298 10061.839844 46.967999 10314.910156 47.990101 15543.740234 52.917198 9697.759766 52.918098 9561.370117 57.069698 22750.919922 58.994801 81030.46875 61.010399 477138.875 62.945099 9683.0 64.9785 41462.710938 74.005699 72300.382812 75.013496 11426.349609 75.994499 15374.419922 76.021301 452931.3125 76.960701 19131.070312 78.940002 11506.730469 78.994102 40450.371094 87.994499 24394.599609 94.917198 148867.296875 95.966599 21416.789062 96.9506 40526.828125 97.0047 17817.939453 98.0 57049.570312 103.971703 231038.703125 104.016296 4630613.5 105.0196 64045.480469 106.005096 13367.070312 114.961197 255823.6875 119.9935 30290.0 120.932899 58574.71875 121.9823 46768.421875 124.015602 23800.539062 137.959503 188137.3125 138.943497 14721.230469 139.956497 39692.171875 139.992798 25083.349609 171.965195 16395.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013938482 PEPMASS=284.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fosthiazate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC(C)CC)N1CCSC1=O INCHI=InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 INCHIAUX=DUFVKSUJRWYZQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938482 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938482 SCANS=4701 46.967999 33461.609375 47.990101 13925.610352 57.069698 20450.980469 58.994801 64153.679688 61.010399 305690.15625 62.945099 22026.919922 64.9785 61323.011719 74.005699 37018.28125 76.021301 250760.25 76.960701 16121.549805 78.940002 25232.689453 78.994102 18267.910156 87.994499 14294.0 94.917198 113837.3125 96.9506 18012.480469 98.0 34206.289062 103.971703 132857.515625 104.016296 4822391.5 105.0196 64212.398438 114.961197 199450.0 119.9935 51026.648438 120.932899 32441.150391 121.982201 42899.070312 124.015701 27717.900391 137.959503 261145.984375 138.943604 16346.30957 139.956497 64184.550781 139.992905 39706.839844 147.671494 14946.370117 147.695496 15512.629883 147.703506 18520.740234 165.972198 16583.109375 171.964996 36112.351562 183.982803 32079.849609 199.960205 26536.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938483 PEPMASS=294.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paclobutrazol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)[C@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 INCHIAUX=RMOGWMIKYWRTKW-UONOGXRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938483 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938483 SCANS=4702 52.916801 8644.929688 52.918201 9587.389648 52.919201 10464.389648 57.0695 29671.289062 70.039597 1657602.75 70.043999 32209.179688 71.036598 4409.839844 71.0429 14478.799805 71.085197 5920.910156 87.080002 28409.720703 114.961197 4633.629883 116.956902 3391.48999 125.0149 13779.780273 139.030502 27309.550781 155.025803 4251.97998 158.949905 6936.209961 165.046204 23394.949219 171.023895 3686.52002 173.019806 3100.219971 184.985703 3753.429932 185.987793 4193.069824 186.981201 14335.669922 187.984406 7234.819824 207.093094 35762.351562 294.136505 444487.0 295.139709 33392.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013938484 PEPMASS=294.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paclobutrazol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)[C@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 INCHIAUX=RMOGWMIKYWRTKW-UONOGXRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938484 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938484 SCANS=4703 41.038502 4013.22998 43.0289 5672.189941 52.9184 8079.649902 57.069698 57991.511719 59.048901 7933.459961 69.069603 14007.269531 70.039703 1961567.875 71.036797 9413.660156 71.042999 18831.650391 71.085297 7828.77002 83.085297 5521.959961 87.0802 64380.808594 113.095901 8669.280273 114.961098 17684.179688 116.956902 12279.610352 125.015099 93622.46875 128.922607 2921.219971 130.918503 8284.040039 139.030701 45242.878906 141.009995 9280.209961 151.030701 10014.009766 155.025696 9226.419922 156.953995 4851.930176 158.949799 16052.669922 159.952301 3218.469971 165.046494 66296.6875 186.981201 3663.610107 195.996002 8380.959961 207.093597 9053.129883 294.136902 11864.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013938485 PEPMASS=294.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paclobutrazol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)[C@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 INCHIAUX=RMOGWMIKYWRTKW-UONOGXRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938485 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938485 SCANS=4704 41.038399 7531.089844 43.0177 4273.069824 43.0289 9741.540039 43.0541 4263.569824 45.033298 5986.77002 52.917702 17449.269531 52.919201 7080.459961 57.069698 44199.191406 59.048901 13059.530273 69.069603 31169.380859 70.039703 1792687.625 71.036797 8056.689941 71.043098 17942.890625 71.085297 4172.310059 83.085197 2923.840088 87.0802 48212.109375 91.054199 4365.850098 103.054001 7985.350098 113.014999 5984.009766 113.095802 4948.540039 114.961098 23653.730469 116.956902 16337.570312 119.049004 3321.379883 125.015099 186660.5 126.018303 4639.410156 128.922699 5911.939941 129.069702 5109.689941 130.077499 10497.349609 130.918396 14097.639648 137.015198 6710.589844 139.030701 43470.851562 141.009903 7709.629883 151.030701 9921.929688 155.025696 5058.589844 156.954102 3802.550049 158.949799 9803.55957 165.046494 55472.929688 195.996506 4578.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013938486 PEPMASS=294.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paclobutrazol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)[C@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 INCHIAUX=RMOGWMIKYWRTKW-UONOGXRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938486 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938486 SCANS=4705 41.038399 11482.730469 43.017601 5234.910156 43.0289 18688.369141 43.0541 3317.169922 45.033298 8488.099609 52.917099 7965.259766 52.917999 10397.320312 52.9193 8258.509766 55.054001 3597.389893 57.069698 35498.300781 59.048901 14538.230469 64.9785 3309.899902 69.069603 38215.140625 70.039703 1709557.0 71.036797 6891.399902 71.043098 15876.650391 87.0802 24510.189453 89.038399 4084.72998 91.053902 8864.400391 95.048897 5682.180176 96.9506 2752.800049 103.054001 26041.060547 113.015099 7924.209961 114.961098 25355.650391 116.061996 2623.939941 116.956902 17546.679688 125.015099 259915.515625 126.018402 7297.72998 128.922699 4240.140137 129.069595 8251.209961 130.077499 23175.140625 130.918503 14941.679688 137.015106 11440.769531 139.030701 27085.429688 141.009995 3560.51001 151.030807 5463.220215 158.949799 4857.290039 165.046494 21892.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013938487 PEPMASS=294.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paclobutrazol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)[C@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 INCHIAUX=RMOGWMIKYWRTKW-UONOGXRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938487 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938487 SCANS=4706 41.038399 15232.889648 43.0177 6560.640137 43.0289 27841.009766 43.0541 3248.879883 45.033298 10055.679688 52.917801 10897.990234 52.9188 7245.810059 55.054001 3468.27002 57.069698 23716.660156 59.048901 13507.429688 61.010399 3835.800049 64.9785 6775.209961 69.069702 28942.060547 70.039703 1589908.375 71.036697 7664.819824 71.043098 14272.389648 77.0383 3159.189941 87.0802 8467.759766 89.0383 16308.049805 90.046204 2966.600098 91.054001 10407.990234 95.049004 12947.099609 96.9505 3636.75 98.999298 6817.540039 102.046204 7458.290039 103.054001 35936.078125 113.014999 4806.120117 114.961098 25722.019531 115.054001 5116.439941 116.061798 6296.290039 116.956902 17019.179688 125.015099 290529.03125 126.018303 9288.040039 128.061798 2881.179932 128.922699 3262.129883 129.069794 11650.75 130.077606 23400.349609 130.918503 10641.139648 137.015198 10221.360352 139.030807 11072.089844 147.667007 4396.569824 147.676697 5444.410156 147.698105 5558.580078 147.707993 3832.419922 165.046494 4857.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013938488 PEPMASS=294.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paclobutrazol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)[C@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 INCHIAUX=RMOGWMIKYWRTKW-UONOGXRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938488 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938488 SCANS=4707 41.038399 21281.449219 43.0177 6959.470215 43.0289 50930.789062 45.033298 10570.639648 52.916801 8182.529785 52.9189 16031.540039 57.069599 15189.490234 59.048901 14905.120117 69.069702 19682.720703 70.039703 1604585.375 71.036797 6131.459961 71.043098 15007.099609 77.038399 7422.459961 89.0383 50076.148438 90.046204 10398.269531 91.054001 15505.709961 95.048897 22924.910156 98.999397 23484.880859 102.046204 10664.379883 103.054001 34993.03125 105.044403 4462.810059 115.054001 10830.80957 116.061699 7754.509766 125.015099 292061.28125 126.018501 7627.660156 128.061905 5773.100098 129.069595 13291.219727 130.077499 17499.529297 137.014999 4994.060059 139.030807 4180.890137 END IONS BEGIN IONS TITLE=CCMSLIB00013938489 PEPMASS=294.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Paclobutrazol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)[C@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1 INCHI=InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 INCHIAUX=RMOGWMIKYWRTKW-UONOGXRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938489 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938489 SCANS=4708 57.069698 14523.870117 59.048901 9464.639648 63.022701 10892.530273 69.069603 18167.900391 70.039703 1318618.5 71.036797 5966.589844 71.043098 11263.94043 72.983704 8047.379883 77.038399 7409.279785 87.080299 10209.570312 89.0383 56779.800781 90.046204 17750.060547 91.0541 8965.969727 95.048897 17476.810547 98.999397 32102.939453 102.046204 7415.0 103.054001 19580.179688 115.0541 10742.709961 125.015099 199471.703125 128.061996 5184.649902 129.069794 8914.209961 130.077606 12075.519531 137.014999 5192.890137 139.030807 12337.860352 147.6633 7315.209961 147.670898 17138.029297 147.678696 11694.150391 147.6987 26034.410156 147.709595 11606.860352 165.046494 11221.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013938490 PEPMASS=312.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothioconazole-desthio_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1 INCHI=InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 INCHIAUX=HHUQPWODPBDTLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938490 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938490 SCANS=4709 52.917099 2422.98999 52.917599 11609.799805 52.9184 3208.340088 52.9188 3653.949951 52.919601 5113.700195 70.039597 386105.5625 70.043999 11253.709961 125.0149 68849.007812 139.030701 2927.100098 151.030701 3475.050049 189.045807 13639.469727 195.996094 20270.050781 238.006393 9222.780273 312.066406 418819.375 313.069702 28555.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013938491 PEPMASS=312.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothioconazole-desthio_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1 INCHI=InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 INCHIAUX=HHUQPWODPBDTLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938491 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938491 SCANS=4710 52.917999 4460.279785 70.039803 943460.375 71.043098 8362.419922 125.015099 273292.125 139.030807 19314.929688 151.030899 22380.330078 153.069901 9734.519531 154.077805 15865.860352 177.046707 6098.089844 189.046494 25718.929688 195.996002 35593.261719 312.066986 47874.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013938492 PEPMASS=312.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothioconazole-desthio_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1 INCHI=InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 INCHIAUX=HHUQPWODPBDTLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938492 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938492 SCANS=4711 43.0289 4978.549805 52.916901 6108.899902 52.9179 8934.820312 52.9188 8279.730469 52.919701 4253.509766 70.039703 897150.0 71.042999 5697.470215 115.054199 4866.839844 125.015099 418781.90625 126.0186 12306.139648 139.030807 24471.929688 142.077698 10090.780273 144.093307 4959.580078 151.030807 21689.449219 153.069794 16813.509766 154.077499 27138.660156 163.031006 5387.310059 189.046204 7794.700195 195.995804 31626.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013938493 PEPMASS=312.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothioconazole-desthio_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1 INCHI=InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 INCHIAUX=HHUQPWODPBDTLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938493 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938493 SCANS=4712 43.0289 9908.55957 52.918999 14443.540039 70.039703 815478.25 103.054001 17016.339844 115.0541 10060.389648 116.061798 11977.509766 125.015099 493773.1875 126.018402 15250.679688 139.030701 13467.849609 142.077606 15254.169922 153.069794 16424.640625 154.077499 23821.710938 168.0009 11605.049805 195.995804 18086.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013938494 PEPMASS=312.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothioconazole-desthio_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1 INCHI=InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 INCHIAUX=HHUQPWODPBDTLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938494 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938494 SCANS=4713 43.0289 14678.339844 52.918701 13844.469727 70.039703 745031.75 89.0383 33324.960938 103.054001 20463.300781 115.054001 16009.209961 116.061798 18641.509766 125.015099 496391.5 126.018501 16100.209961 153.069595 20498.740234 154.077301 13818.009766 168.0009 18466.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013938495 PEPMASS=312.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prothioconazole-desthio_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1 INCHI=InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 INCHIAUX=HHUQPWODPBDTLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938495 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938495 SCANS=4714 43.0289 23984.490234 70.039703 677772.75 89.0383 79853.359375 90.046204 19207.410156 98.999298 39215.839844 103.054001 20073.839844 115.054001 21157.439453 116.061798 15071.330078 125.015099 427565.375 141.069702 13858.669922 153.069595 23663.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013938496 PEPMASS=312.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Prothioconazole-desthio_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(CN1C=NC=N1)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1 INCHI=InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 INCHIAUX=HHUQPWODPBDTLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938496 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938496 SCANS=4715 70.039703 593307.1875 89.0383 79151.117188 90.046204 27224.650391 98.999397 44874.761719 115.0541 22451.669922 125.015099 316666.90625 147.673004 23988.599609 147.695801 23823.119141 147.705093 20119.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938497 PEPMASS=155.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimefox_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)P(F)(=O)N(C)C INCHI=InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3 INCHIAUX=PGJBQBDNXAZHBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938497 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938497 SCANS=4716 42.033798 4503.330078 44.049301 165176.09375 44.051498 5145.939941 52.483501 802.900024 52.9165 1161.76001 52.9175 4736.319824 52.918701 12172.290039 52.919498 1318.969971 58.064899 2870.649902 67.065102 674.72998 95.012398 3332.469971 102.776604 866.72998 110.017097 10054.150391 111.062798 1928.089966 112.032204 4931.160156 112.497704 801.799988 126.031898 1433.579956 128.026993 1254026.0 129.029907 1206.329956 135.0681 307437.3125 135.078598 3000.290039 135.085403 645.099976 146.037796 9209.990234 153.058807 82636.953125 153.078796 93033.648438 154.590698 855.669983 154.596802 4876.75 155.074402 6314552.5 155.554596 4879.629883 155.559998 830.169983 156.077393 34579.738281 END IONS BEGIN IONS TITLE=CCMSLIB00013938498 PEPMASS=155.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimefox_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)P(F)(=O)N(C)C INCHI=InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3 INCHIAUX=PGJBQBDNXAZHBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938498 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938498 SCANS=4717 42.0336 67480.34375 44.049301 537469.8125 128.026993 3274744.25 135.0681 482203.34375 153.058701 76728.679688 153.078705 34458.191406 155.074402 1332555.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938499 PEPMASS=155.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dimefox_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)P(F)(=O)N(C)C INCHI=InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3 INCHIAUX=PGJBQBDNXAZHBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938499 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938499 SCANS=4718 41.025902 3104.899902 42.0336 185737.4375 43.0415 18696.210938 44.049301 457783.3125 44.051498 13535.429688 46.967899 110204.601562 46.970402 2877.340088 48.983601 5216.850098 58.064899 5124.120117 59.9995 5138.129883 66.974197 2828.580078 80.989799 5352.959961 99.000397 3279.76001 128.026993 148681.875 147.666306 21292.029297 147.676697 27619.939453 147.694702 5837.77002 147.699402 22231.089844 147.705002 4906.339844 147.710098 13078.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013938500 PEPMASS=155.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimefox_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)P(F)(=O)N(C)C INCHI=InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3 INCHIAUX=PGJBQBDNXAZHBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938500 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938500 SCANS=4719 42.033699 192030.453125 44.049301 832272.25 44.051498 27704.050781 52.917801 10146.200195 52.9188 5537.819824 58.064899 14194.240234 66.974197 5831.350098 70.065002 3390.25 80.989799 6257.910156 92.025803 25014.949219 110.016403 21711.5 110.0364 13097.070312 112.032097 10595.860352 126.031502 5602.850098 128.026993 2550020.25 129.030807 6600.330078 130.031097 3986.790039 135.0681 182888.46875 153.058594 16666.019531 153.078796 11546.679688 155.074402 117646.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013938501 PEPMASS=155.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimefox_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)P(F)(=O)N(C)C INCHI=InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3 INCHIAUX=PGJBQBDNXAZHBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938501 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938501 SCANS=4720 42.033699 238545.875 43.0415 9290.200195 44.049301 902365.4375 44.051498 27563.5 45.057201 3388.100098 46.967899 14312.019531 52.917198 4898.399902 52.918598 12729.629883 58.064899 10705.80957 59.999599 4340.220215 66.974197 9785.209961 70.064903 2520.879883 73.075798 3410.129883 75.994499 2951.850098 80.989799 12648.669922 91.017998 4199.240234 92.025803 17420.640625 94.0214 3201.280029 97.004799 4881.560059 99.000397 7205.549805 110.016403 7652.549805 110.0364 9788.320312 112.032097 3240.830078 114.011299 2699.110107 128.026993 909175.625 135.0681 28739.199219 155.074295 4720.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013938502 PEPMASS=155.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimefox_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)P(F)(=O)N(C)C INCHI=InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3 INCHIAUX=PGJBQBDNXAZHBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938502 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938502 SCANS=4721 42.0336 233119.796875 43.0415 19560.119141 44.049301 729750.0 44.051498 25106.800781 46.967899 39309.140625 52.917801 13023.099609 58.064899 8822.360352 59.9995 5231.27002 66.974098 10699.259766 80.9897 13133.719727 92.025703 5954.589844 97.0047 5538.27002 99.000298 8172.97998 128.026901 197826.875 END IONS BEGIN IONS TITLE=CCMSLIB00013938503 PEPMASS=155.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimefox_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)P(F)(=O)N(C)C INCHI=InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3 INCHIAUX=PGJBQBDNXAZHBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938503 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938503 SCANS=4722 42.0336 220814.765625 43.0415 26603.390625 44.049301 545360.1875 44.051498 18371.699219 46.967899 70690.851562 48.983601 4366.790039 52.9174 8452.820312 52.918999 8529.700195 58.064899 5547.700195 59.9995 5338.299805 66.974098 9137.669922 80.9897 9378.830078 99.000298 6193.410156 128.026901 31131.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013938504 PEPMASS=291.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfoxide; Oxydisulfoton_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)CC INCHI=InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3 INCHIAUX=UPUGLJYNCXXUQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938504 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938504 SCANS=4723 52.917599 12088.110352 52.9184 7311.680176 52.9193 1958.47998 52.920101 2946.659912 61.010799 15981.419922 64.979301 11991.540039 77.0056 3625.120117 81.981598 1657.780029 89.042198 3493.75 92.982803 13356.089844 96.950996 47736.960938 105.036903 83355.421875 111.920502 5077.290039 114.961304 2077665.625 114.970398 1554.160034 115.960999 3329.25 116.9655 1432.76001 121.014198 15217.450195 124.982101 130439.976562 128.922897 405583.28125 128.977005 9461.370117 132.972107 20970.589844 142.992706 390650.6875 143.996201 2724.310059 146.933594 14923.150391 153.013504 215462.984375 154.016205 4194.97998 156.954193 2699926.75 157.9561 28829.019531 171.024002 2036414.375 172.026993 41731.28125 174.964706 15652.780273 184.362106 3036.679932 184.985504 6269777.0 185.6129 3417.830078 185.9879 151080.796875 213.0168 950640.4375 214.019501 33175.050781 290.247589 6277.52002 291.033112 1810.209961 291.145813 4691.72998 291.252899 1343.939941 END IONS BEGIN IONS TITLE=CCMSLIB00013938505 PEPMASS=291.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfoxide; Oxydisulfoton_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)CC INCHI=InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3 INCHIAUX=UPUGLJYNCXXUQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938505 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938505 SCANS=4724 61.010601 99617.46875 96.950798 490265.90625 114.961304 5003472.0 124.982101 336263.0625 128.922806 2203040.75 142.992599 129844.492188 153.013397 236966.8125 156.954102 4972926.5 171.023895 515839.09375 184.985397 1614014.375 END IONS BEGIN IONS TITLE=CCMSLIB00013938506 PEPMASS=291.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfoxide; Oxydisulfoton_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)CC INCHI=InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3 INCHIAUX=UPUGLJYNCXXUQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938506 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938506 SCANS=4725 58.9949 22230.929688 61.010502 425060.875 64.978699 142562.96875 77.005501 20785.349609 92.982597 50760.710938 96.950699 854766.8125 105.036797 26832.580078 114.961304 6231838.0 124.982101 152504.375 128.922806 3799958.5 129.922302 23143.599609 138.943604 250290.046875 142.992599 27817.179688 146.933502 36622.230469 153.013397 20449.619141 156.954102 3180766.5 157.955902 40173.421875 171.024002 40943.828125 184.985504 155002.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013938507 PEPMASS=291.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfoxide; Oxydisulfoton_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)CC INCHI=InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3 INCHIAUX=UPUGLJYNCXXUQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938507 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938507 SCANS=4726 46.967999 27184.699219 52.9175 14302.549805 58.994801 39616.679688 61.010399 862493.625 64.9785 522056.65625 77.005302 20020.0 78.940002 20321.960938 92.982498 51744.871094 94.917198 17038.839844 96.9506 947647.1875 105.036598 10454.370117 114.961197 6555253.5 115.960503 18045.910156 116.965401 16766.740234 120.932899 12032.610352 124.982002 31954.589844 128.922699 3511031.0 128.977005 16195.169922 129.922104 23478.410156 132.971893 9749.200195 138.943497 357822.8125 146.933395 25251.859375 156.954102 1404980.125 157.955795 15934.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013938508 PEPMASS=291.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfoxide; Oxydisulfoton_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)CC INCHI=InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3 INCHIAUX=UPUGLJYNCXXUQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938508 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938508 SCANS=4727 46.967899 80215.117188 58.994801 63595.160156 61.010399 1072793.375 61.013901 11748.080078 64.978401 1156673.125 77.005302 12412.679688 78.940002 71933.851562 92.982498 45723.828125 94.917099 51449.621094 96.9505 988188.5625 98.983803 12392.830078 114.961197 6231531.0 115.960602 16239.969727 116.965401 13700.219727 120.932899 30019.230469 128.922699 2355568.5 128.976898 15249.080078 129.921997 12831.889648 138.943497 299907.1875 146.933304 15554.469727 156.954102 528056.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013938509 PEPMASS=291.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfoxide; Oxydisulfoton_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)CC INCHI=InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3 INCHIAUX=UPUGLJYNCXXUQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938509 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938509 SCANS=4728 46.967999 149613.703125 52.918598 9043.070312 52.919201 10230.519531 58.994801 74322.101562 61.010399 878035.125 64.9785 1536076.125 78.940002 134073.609375 92.982498 25156.300781 94.917198 76920.578125 96.9506 718569.25 98.984001 18444.230469 114.961197 4442462.0 115.960602 12457.889648 116.965302 10895.19043 120.9328 33482.070312 128.922699 1023272.375 128.976807 12698.169922 132.971695 7177.330078 138.943497 145957.484375 156.954102 146655.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013938510 PEPMASS=291.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Disulfoton sulfoxide; Oxydisulfoton_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)CC INCHI=InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3 INCHIAUX=UPUGLJYNCXXUQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938510 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938510 SCANS=4729 58.994701 52950.390625 61.010399 541012.625 64.978401 1125956.875 78.939903 189100.890625 92.982399 21930.75 94.917099 57727.820312 96.9505 291479.0 98.983902 13730.349609 114.961197 4002842.75 120.932899 17310.160156 128.922699 1364283.0 138.943497 114938.226562 146.933304 13909.339844 156.954102 586398.125 END IONS BEGIN IONS TITLE=CCMSLIB00013938511 PEPMASS=218.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxyquin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1 INCHI=InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 INCHIAUX=DECIPOUIJURFOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938511 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938511 SCANS=4730 52.917099 3558.060059 52.917999 9148.830078 52.9188 5579.450195 52.919399 2906.409912 82.944397 1156.48999 134.059906 1032.619995 136.075302 846.76001 148.075302 8853.94043 162.091095 4127.02002 174.091202 2288.27002 174.127701 832.289978 176.106796 18312.980469 188.106796 3545.040039 189.114502 5295.97998 190.122406 15392.179688 191.125793 890.51001 202.122498 3238.899902 203.126495 17892.130859 218.153793 475558.3125 218.176498 868.830017 219.065399 6232.52002 219.095993 1732.339966 219.156998 20683.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013938512 PEPMASS=218.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxyquin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1 INCHI=InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 INCHIAUX=DECIPOUIJURFOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938512 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938512 SCANS=4731 52.917301 5951.509766 52.918499 6543.310059 120.080498 3682.23999 134.059799 17639.910156 147.067703 7170.939941 148.0755 66421.679688 158.096405 5549.290039 160.075394 8515.759766 161.083206 5132.390137 162.091202 20800.089844 172.111893 4776.359863 173.095901 4784.839844 173.119507 6131.720215 174.091202 26520.160156 175.098007 15548.120117 176.106796 41699.441406 188.106796 30210.140625 189.114594 20857.310547 190.122498 64764.601562 202.122498 28786.400391 203.127594 23019.609375 218.1539 167679.109375 219.156799 6984.529785 END IONS BEGIN IONS TITLE=CCMSLIB00013938513 PEPMASS=218.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxyquin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1 INCHI=InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 INCHIAUX=DECIPOUIJURFOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938513 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938513 SCANS=4732 52.9175 12936.480469 52.919102 9934.419922 105.069702 3033.080078 106.064796 9887.290039 107.048897 3084.649902 120.080597 14374.129883 122.059898 7712.009766 130.065002 2376.679932 133.052094 14790.129883 134.059799 41735.820312 144.080795 2947.52002 145.100998 3819.23999 146.059906 18196.720703 146.095993 5478.319824 147.067703 23992.75 148.0755 82710.421875 158.072296 4166.290039 158.096298 13876.549805 160.0755 39182.800781 161.083298 15318.330078 162.091202 16786.439453 162.127304 2377.26001 172.111694 4472.279785 173.119507 2804.25 174.091202 69419.523438 175.097 20487.210938 176.106705 11687.049805 188.106903 48552.648438 189.114197 13376.870117 190.122498 27446.269531 202.122498 36862.460938 203.127197 6980.319824 218.154099 13875.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013938514 PEPMASS=218.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxyquin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1 INCHI=InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 INCHIAUX=DECIPOUIJURFOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938514 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938514 SCANS=4733 52.917999 18275.869141 79.054001 7082.839844 91.054001 4937.620117 95.049004 5587.319824 103.054001 4306.350098 105.069702 4814.109863 106.064903 16556.660156 107.049004 9174.230469 118.065002 7221.399902 119.072601 2716.370117 120.080597 14434.290039 122.059799 12797.330078 129.069901 2249.860107 130.065002 5247.149902 131.0728 3207.719971 132.080505 4873.390137 133.052002 32561.660156 134.059906 40081.210938 144.056 2580.52002 144.080704 3274.330078 146.059998 43555.878906 146.096207 19126.919922 147.067596 19799.259766 148.075607 36230.75 157.088501 2724.409912 158.072403 3660.439941 158.096298 11713.80957 159.067505 4050.540039 160.0755 76668.5625 161.082596 7494.689941 162.0914 4193.279785 174.091202 84942.367188 175.095596 15980.889648 188.106995 23035.560547 190.122803 2522.409912 202.122696 20095.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013938515 PEPMASS=218.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxyquin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1 INCHI=InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 INCHIAUX=DECIPOUIJURFOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938515 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938515 SCANS=4734 52.918499 13516.269531 65.0383 4579.040039 79.054001 12254.360352 91.054001 13630.929688 95.048897 14451.719727 103.054001 6797.330078 105.057098 5108.540039 105.069702 3911.830078 106.064903 13193.929688 107.048897 14117.509766 115.054001 6011.850098 116.0494 2998.179932 117.056999 7169.370117 118.064903 18695.619141 120.080597 8162.100098 122.059898 9822.5 129.069794 4891.5 130.065094 8517.280273 131.072693 16000.049805 132.080307 9586.620117 133.052002 36665.988281 134.059799 20902.439453 143.072998 4123.399902 144.080505 2976.02002 145.088303 3272.22998 146.059998 51686.191406 146.096207 23474.910156 147.067505 7167.330078 147.663803 5184.339844 147.674194 9950.290039 147.695602 7834.529785 147.706207 9218.519531 148.0755 10169.120117 158.096405 7984.620117 159.067703 8374.469727 160.0755 83590.78125 174.091202 62469.648438 175.095001 6870.259766 188.106995 5207.75 202.122192 4462.569824 END IONS BEGIN IONS TITLE=CCMSLIB00013938516 PEPMASS=218.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxyquin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1 INCHI=InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 INCHIAUX=DECIPOUIJURFOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938516 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938516 SCANS=4735 52.917599 11826.55957 52.9189 8865.599609 65.038399 10532.709961 77.038399 7417.25 79.0541 17054.400391 89.038399 6344.97998 91.054001 23451.839844 94.065002 4091.169922 95.048897 29787.710938 103.0541 12033.139648 104.049301 6613.359863 105.044701 3792.75 105.057198 8603.900391 105.069801 3792.959961 106.065002 10332.110352 107.049004 13508.5 109.052101 3511.219971 115.0541 16188.44043 116.049301 4835.319824 117.057198 20768.839844 118.065002 27694.259766 120.080597 3361.949951 122.060097 6462.430176 128.061996 5497.839844 129.069794 6329.540039 130.065094 16599.269531 131.0728 39879.828125 132.080399 14392.549805 133.052094 30721.599609 134.059906 10619.160156 143.072906 7454.410156 144.080307 4122.839844 145.088501 7646.430176 146.059998 47071.078125 146.0961 16848.730469 159.067703 14168.740234 160.075607 58094.269531 174.0914 35240.191406 END IONS BEGIN IONS TITLE=CCMSLIB00013938517 PEPMASS=218.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ethoxyquin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1 INCHI=InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 INCHIAUX=DECIPOUIJURFOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938517 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938517 SCANS=4736 51.0228 11563.509766 52.919201 1936.27002 63.022701 4554.77002 65.0383 10816.160156 77.038399 11543.070312 78.046204 2473.830078 79.054001 11101.349609 80.049301 2377.590088 89.0383 11230.889648 90.046303 3722.0 91.054001 17235.400391 95.048897 31431.5 103.0541 10059.580078 104.049301 8455.700195 105.044502 4610.330078 105.057098 3257.77002 105.069702 2465.350098 106.065002 9324.679688 107.048897 6820.120117 115.054199 12219.580078 116.049202 3009.98999 117.057198 16832.779297 118.065002 13087.509766 120.080704 5496.189941 122.0597 5518.589844 128.061996 3218.280029 129.069595 2210.280029 130.065094 21967.710938 131.0728 17931.820312 132.080399 5844.02002 133.052094 16915.390625 134.059998 15438.429688 143.072693 2920.199951 144.080399 3664.840088 145.088593 1989.859985 146.060104 26235.429688 146.0961 10713.75 147.067596 6273.660156 147.659607 1597.390015 147.664001 11665.730469 147.669693 4165.870117 147.674103 17252.589844 147.679306 5461.290039 147.6922 3124.449951 147.696106 18099.529297 147.7043 18818.599609 147.7108 2938.47998 148.075699 11441.330078 158.096603 4663.529785 159.067795 5712.609863 160.075607 42102.371094 161.082504 2350.75 174.091293 34795.941406 175.0952 6397.959961 188.1073 7922.399902 202.123001 4897.290039 END IONS BEGIN IONS TITLE=CCMSLIB00013938518 PEPMASS=320.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfoxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LUQMWGMGWJEGAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938518 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938518 SCANS=4737 52.917301 13552.150391 52.917999 5177.720215 52.918499 12243.379883 52.918999 7488.439941 52.919701 6047.0 60.0807 174920.875 108.057198 5928.879883 153.037201 16721.210938 154.044693 99560.609375 156.024094 21475.960938 171.047302 1441939.875 172.050507 50556.789062 188.046906 34102.140625 199.078598 244372.875 200.082703 4961.149902 207.065201 111113.453125 214.063507 8725.469727 216.078506 6147.169922 230.094193 15280.099609 233.003296 10894.55957 233.026703 9811.299805 235.006302 43488.898438 242.094193 17500.400391 250.029602 1180613.0 251.013702 780074.625 252.016907 26214.640625 257.117188 9197.040039 258.124298 5978.350098 263.037811 29786.689453 275.073792 179134.609375 275.127808 29845.599609 276.076904 7409.680176 277.053101 167447.15625 278.060913 650173.6875 279.045013 313014.40625 280.048401 15766.599609 292.076508 2751073.75 293.079712 167358.625 303.103607 2823.350098 303.122192 2905.629883 305.084412 490219.4375 305.124786 7534.950195 306.087494 28891.089844 320.107788 2255361.25 321.111115 165036.3125 321.133698 28933.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013938519 PEPMASS=320.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfoxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LUQMWGMGWJEGAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938519 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938519 SCANS=4738 41.038601 1522.780029 43.054199 1765.280029 52.915798 591.320007 52.916698 1574.329956 52.917099 3581.889893 52.9179 2616.110107 52.918701 4590.47998 52.919498 2780.060059 58.064999 14537.879883 60.0807 291409.25 61.084099 3668.449951 62.9897 1028.109985 91.054398 1681.089966 98.000099 25801.160156 107.0495 3676.030029 108.0569 101381.882812 109.064697 9247.490234 110.018501 4139.390137 118.077499 4161.640137 121.064697 4771.089844 122.0364 5590.910156 123.044197 2311.959961 135.0802 577.840027 136.088196 13925.099609 138.013306 7226.859863 138.031601 2184.189941 138.0495 1518.0 139.021194 3943.51001 140.046997 22980.230469 153.037003 19778.330078 154.044693 427472.3125 154.675903 2511.540039 155.016602 6781.819824 155.047897 15336.240234 156.023895 342382.46875 156.0383 983.940002 157.027206 9298.110352 164.052505 614.559998 168.078293 2315.929932 169.030594 854.76001 170.492294 1278.530029 171.047302 2865146.5 171.606506 978.719971 172.050507 121358.648438 182.076202 5807.839844 184.055206 11571.910156 187.0392 52249.070312 188.046997 101899.398438 188.066299 1487.890015 189.049896 1879.390015 195.065094 7842.189941 195.107605 21046.910156 197.087097 7893.390137 198.044403 1434.22998 199.078705 76799.898438 200.082108 2824.159912 207.065201 226114.890625 207.086502 4436.350098 212.111694 761.52002 214.062698 62778.710938 214.9944 588.380005 215.068695 6428.939941 216.0784 6468.899902 217.009003 4569.790039 217.979599 22761.820312 229.086304 15669.730469 230.093704 9228.429688 232.019104 5430.569824 233.003098 147433.71875 233.027298 21139.759766 234.009598 21271.130859 235.006195 473317.0 235.989197 7557.709961 236.009796 12455.929688 242.094193 17127.699219 246.011597 2038.98999 250.029694 622649.8125 251.013702 1987641.25 252.0168 88729.78125 253.018204 2981.379883 257.11731 8386.150391 260.050201 8907.69043 261.034607 7847.910156 262.03009 2397.52002 263.037598 64886.761719 264.04071 1274.26001 265.02951 3253.090088 275.073914 45306.160156 275.127808 1672.219971 276.076508 2132.399902 277.053101 518057.375 278.059387 79518.296875 279.044891 85258.507812 279.077393 951.140015 280.048615 3582.459961 288.081787 8593.589844 292.076599 351654.4375 293.079803 21928.769531 303.105194 5595.859863 305.084412 165226.546875 305.125793 623.109985 306.087494 9950.719727 320.108002 34838.578125 321.110687 704.429993 END IONS BEGIN IONS TITLE=CCMSLIB00013938520 PEPMASS=320.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfoxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LUQMWGMGWJEGAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938520 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938520 SCANS=4739 60.0807 136156.15625 98.000099 167509.453125 108.0569 824532.25 109.064598 46712.421875 110.018501 61639.988281 140.047104 89247.757812 153.037003 58430.910156 154.044693 994967.4375 156.023895 1411778.875 157.0271 49741.75 171.047394 1892728.375 172.050507 80022.609375 187.039307 367285.0 188.046707 92552.773438 207.065201 174847.09375 214.062698 145412.8125 217.979706 122038.171875 233.003204 145860.09375 234.010895 197718.046875 235.006302 761634.6875 235.990097 160463.484375 250.0298 66126.179688 251.013794 1792779.125 252.016907 78108.109375 277.053192 170714.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013938521 PEPMASS=320.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfoxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LUQMWGMGWJEGAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938521 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938521 SCANS=4740 60.0807 50453.96875 62.989799 71691.078125 91.0541 92441.507812 98.000099 392858.25 107.049202 77834.382812 108.0569 2498735.5 109.064903 64249.738281 110.018402 217130.796875 122.036499 51028.941406 138.013397 105508.757812 139.021194 173346.890625 140.047104 68005.851562 153.037003 238156.140625 154.044693 1316673.5 155.016205 50929.199219 155.047897 50918.339844 156.024002 1564042.25 157.0271 56943.769531 159.044006 101784.429688 170.012802 56582.339844 171.047394 584896.0625 177.054596 76830.6875 187.039307 320449.9375 188.0233 96047.023438 197.036301 53576.140625 207.065201 59228.378906 214.062805 126239.328125 217.979706 113334.40625 233.003296 52638.601562 234.011093 435349.3125 235.006699 212146.296875 235.990295 380972.34375 251.013901 627327.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938522 PEPMASS=320.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfoxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LUQMWGMGWJEGAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938522 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938522 SCANS=4741 41.038502 25407.720703 43.054199 23856.5 44.0494 36749.070312 44.979301 47996.171875 58.065102 24354.919922 62.989799 62930.480469 66.046303 63587.03125 78.046402 44109.359375 79.054199 58551.648438 79.989502 19073.470703 80.061996 71626.460938 84.0028 24217.449219 89.038498 24754.509766 90.046303 95352.859375 91.0541 163962.734375 94.041298 19291.550781 95.049103 57722.828125 97.010597 19881.820312 98.000099 587685.25 98.018501 18030.830078 103.054001 56994.480469 104.025597 91319.34375 105.033501 30020.009766 106.041298 22358.089844 107.049202 266220.375 107.072899 42167.300781 108.0569 3567503.0 109.010597 38465.101562 109.060204 89283.148438 109.065498 40490.851562 110.018501 300100.84375 117.069901 27322.039062 121.064796 43413.859375 122.036499 26739.380859 123.043999 26686.419922 125.042 36536.140625 126.013397 82340.210938 135.080505 39255.160156 137.0056 80834.953125 138.013397 126357.796875 139.021301 454623.375 140.047104 20276.710938 153.037003 571339.0625 154.007996 19709.480469 154.044693 1025075.875 155.016205 146234.796875 155.047897 41574.28125 156.024002 865805.625 157.0271 30280.589844 159.044006 87356.96875 170.012802 102331.320312 171.047501 110575.070312 177.054596 53056.941406 187.039307 88370.890625 188.0233 173353.125 197.036301 58096.191406 200.977005 43067.539062 201.984802 18560.460938 214.062805 46871.429688 217.979797 45792.589844 234.0112 280424.25 235.008606 23700.480469 235.990402 221950.21875 251.014008 100608.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013938523 PEPMASS=320.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfoxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LUQMWGMGWJEGAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938523 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938523 SCANS=4742 41.038502 30860.880859 44.049301 45807.609375 44.979198 144505.625 62.9897 37844.429688 65.038399 52503.691406 66.046204 127487.601562 76.030602 29272.210938 77.038498 41774.5 78.046204 101200.703125 79.0541 166522.34375 80.061897 171614.640625 84.002701 36863.058594 89.038399 65221.441406 90.046204 207782.296875 91.054001 237328.984375 94.041199 43278.429688 95.049004 170839.703125 97.010498 52475.429688 98.0 722475.1875 98.018402 32399.669922 103.054001 96615.59375 104.025497 107215.101562 105.033401 46268.621094 106.041199 34253.738281 107.049103 693607.25 107.0728 33624.960938 108.056801 3278315.5 109.010498 99983.476562 109.060204 87904.53125 110.018303 215265.90625 121.064697 42188.460938 123.043999 36005.828125 125.041901 89512.6875 126.013298 68171.632812 137.005493 129028.617188 138.013199 87837.171875 139.021194 622690.0625 153.036896 612500.625 154.044601 547888.3125 155.016098 223765.0 156.023895 306788.6875 159.0439 39912.71875 170.012802 94375.226562 188.0233 115336.367188 197.036301 30372.089844 200.977005 39617.03125 234.0112 78321.039062 235.990402 53716.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013938524 PEPMASS=320.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenamiphos sulfoxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)=O INCHI=InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LUQMWGMGWJEGAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938524 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938524 SCANS=4743 65.038498 111394.429688 66.046303 89219.90625 77.038498 125608.773438 78.046303 96216.648438 79.0541 252360.0625 80.061996 94274.882812 89.038498 125067.992188 90.046303 153499.1875 91.0541 177447.171875 95.049103 215336.3125 98.000099 567651.0625 107.049103 809514.25 108.0569 1907827.375 109.010597 108840.367188 110.018402 174905.90625 137.0056 69821.960938 138.013306 61845.648438 139.021194 281707.3125 153.036896 285509.875 154.044601 666697.1875 155.016098 99023.273438 156.023895 718707.1875 171.047394 366573.53125 187.0392 172095.84375 188.0233 84020.960938 214.062698 71574.710938 217.979706 72958.867188 234.011002 273139.84375 235.0065 226172.390625 235.990204 234044.953125 251.013794 697745.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013938525 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenobucarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)C1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) INCHIAUX=DIRFUJHNVNOBMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938525 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938525 SCANS=4744 52.917599 7614.839844 52.918598 7956.899902 57.069599 516543.625 57.0728 4275.339844 58.073101 6770.390137 77.038597 3645.389893 90.054802 8294.75 91.054497 7511.120117 95.048897 7080880.5 96.0522 151960.84375 151.111694 65815.210938 152.070602 390816.90625 153.074097 8273.75 208.133698 4703.319824 END IONS BEGIN IONS TITLE=CCMSLIB00013938526 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenobucarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)C1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) INCHIAUX=DIRFUJHNVNOBMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938526 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938526 SCANS=4745 41.038399 79882.171875 52.918499 12245.759766 57.069698 646044.625 57.0728 6353.620117 58.028599 9811.969727 58.073101 6395.799805 67.054001 9079.540039 77.038399 59982.058594 91.0541 17474.179688 94.041496 1398.369995 94.819801 2143.189941 95.048897 6571425.5 95.2798 4407.660156 96.0522 141393.296875 105.044502 38370.671875 120.0811 1694.469971 152.070801 9668.049805 166.032898 1798.060059 END IONS BEGIN IONS TITLE=CCMSLIB00013938527 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenobucarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)C1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) INCHIAUX=DIRFUJHNVNOBMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938527 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938527 SCANS=4746 41.038399 117526.007812 51.0228 19384.25 57.069698 458803.59375 58.0285 29480.240234 67.054001 38406.988281 77.0383 224367.40625 91.054001 33432.46875 95.048897 5625706.5 96.052299 121843.28125 105.044502 146872.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013938528 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenobucarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)C1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) INCHIAUX=DIRFUJHNVNOBMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938528 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938528 SCANS=4747 41.038399 140892.359375 51.022701 88858.023438 55.017601 13234.290039 57.069698 232787.265625 58.0285 56242.300781 65.038399 24116.689453 67.054001 83217.179688 77.0383 458966.375 91.054001 53017.199219 94.041199 9675.790039 95.048897 4446124.0 96.052299 94994.328125 105.044502 298235.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013938529 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenobucarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)C1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) INCHIAUX=DIRFUJHNVNOBMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938529 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938529 SCANS=4748 41.038399 139694.40625 50.014999 12238.490234 51.022701 215832.75 55.017601 23515.699219 57.069698 95572.546875 58.0285 75221.976562 65.038399 63607.660156 67.054001 106412.859375 77.0383 634546.625 91.054001 77701.257812 94.041199 12913.580078 95.048897 3255758.75 96.052299 69570.6875 105.044502 370898.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938530 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenobucarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)C1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) INCHIAUX=DIRFUJHNVNOBMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938530 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938530 SCANS=4749 41.038399 178341.703125 50.0149 46213.75 51.022701 520120.84375 55.017601 36387.921875 57.069698 41164.460938 58.0285 94058.84375 65.0383 137184.4375 67.054001 113209.84375 77.0383 867778.4375 78.041702 15100.160156 91.054001 123298.8125 94.0411 23500.810547 95.048897 2829863.5 96.052299 57362.039062 105.044502 439661.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013938531 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenobucarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)C1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) INCHIAUX=DIRFUJHNVNOBMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938531 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938531 SCANS=4750 41.038399 119096.59375 50.0149 139597.9375 51.022701 601278.1875 55.0177 28719.740234 57.069698 99822.046875 58.0285 62689.601562 65.0383 125993.257812 67.054001 67049.226562 77.0383 362791.84375 91.054001 71689.757812 95.048897 2772680.25 96.0522 51787.910156 105.044502 321595.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013938532 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furalaxyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 INCHIAUX=CIEXPHRYOLIQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938532 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938532 SCANS=4751 52.9165 2685.25 52.917 5598.939941 52.917702 5993.120117 52.918201 1585.48999 52.9189 6562.680176 52.919498 5407.950195 95.006401 1479.469971 95.012703 912845.875 95.049004 9969.169922 96.016098 16585.789062 146.096603 3114.469971 206.117294 8075.330078 207.065002 55520.679688 215.094193 1688.900024 241.184204 1127.72998 242.117599 3490863.25 243.060303 1140.280029 243.121002 260281.828125 243.149597 4149.72998 270.112701 414011.0 271.115906 34389.679688 302.138702 20371.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013938533 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furalaxyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 INCHIAUX=CIEXPHRYOLIQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938533 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938533 SCANS=4752 95.012398 4734133.5 95.048698 27642.570312 96.015701 118791.3125 146.096207 21703.259766 198.091003 7840.720215 207.065094 51685.691406 215.093704 7077.609863 242.117493 1008409.0625 243.120895 75189.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013938534 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furalaxyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 INCHIAUX=CIEXPHRYOLIQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938534 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938534 SCANS=4753 52.917702 11778.900391 52.9189 10786.959961 67.0177 7532.47998 95.012497 6057885.5 96.0159 157196.453125 146.096603 15941.429688 159.044098 21321.949219 177.054398 17880.519531 207.065506 21851.339844 242.117706 60175.878906 END IONS BEGIN IONS TITLE=CCMSLIB00013938535 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furalaxyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 INCHIAUX=CIEXPHRYOLIQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938535 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938535 SCANS=4754 52.916801 5271.299805 52.918098 5894.990234 52.9189 12118.049805 67.0177 27101.550781 94.782501 6773.560059 95.012604 6000123.0 95.243698 7659.410156 96.0159 151555.015625 105.069603 8169.470215 146.096603 6036.310059 148.0755 8166.709961 159.044296 23088.570312 177.054794 13311.610352 END IONS BEGIN IONS TITLE=CCMSLIB00013938536 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furalaxyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 INCHIAUX=CIEXPHRYOLIQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938536 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938536 SCANS=4755 51.0228 7563.819824 52.917301 13200.69043 52.918999 3801.070068 52.919701 6996.600098 53.002102 6422.689941 67.017601 73651.203125 91.0541 14199.30957 94.782303 8618.120117 95.012497 5662759.5 95.243896 7393.02002 96.0159 142960.84375 103.054001 21934.449219 105.069702 12332.740234 120.080803 4402.930176 131.072906 4612.589844 132.081299 5966.109863 148.0755 9482.639648 148.112198 4003.570068 159.043793 14979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013938537 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furalaxyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 INCHIAUX=CIEXPHRYOLIQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938537 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938537 SCANS=4756 51.022701 13389.820312 52.9165 4057.790039 52.917702 9391.509766 52.9189 11859.419922 52.919998 1430.670044 53.001999 12298.580078 55.017799 4596.290039 67.017601 129601.976562 79.0541 6444.319824 83.012604 3421.469971 91.0541 17778.779297 94.782501 7512.759766 95.012604 4515942.0 95.049103 3764.610107 95.243698 7147.47998 96.0159 120070.507812 103.054001 25733.490234 105.069702 11999.480469 117.057198 2789.570068 120.080902 7226.319824 131.072693 3242.97998 132.080994 4025.310059 148.0755 5424.089844 148.112198 2085.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013938538 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Furalaxyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 INCHIAUX=CIEXPHRYOLIQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938538 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938538 SCANS=4757 51.022701 10790.910156 53.001999 24174.130859 67.017601 83399.65625 77.0383 5753.25 91.0541 10452.299805 94.7826 6436.290039 95.012604 3800606.75 95.243599 6708.089844 96.0159 92880.320312 103.053902 9776.139648 105.069801 6762.089844 147.667099 16252.530273 147.676895 17927.269531 147.698807 19150.070312 147.708405 11552.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013938539 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 INCHIAUX=QTYCMDBMOLSEAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938539 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938539 SCANS=4758 52.917099 7208.669922 52.917702 4737.779785 52.918598 10988.320312 52.919701 5666.049805 70.039703 99295.59375 139.031097 1426.819946 207.065201 50580.5 275.127808 10971.530273 321.133514 27893.130859 334.110199 4063.439941 334.167786 61189.179688 335.172211 3897.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013938540 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 INCHIAUX=QTYCMDBMOLSEAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938540 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938540 SCANS=4759 52.915401 1138.839966 52.9174 1861.130005 52.9179 3627.219971 52.9189 1835.969971 52.919701 2104.389893 70.039703 178212.484375 109.101097 1042.25 125.015198 6605.970215 139.030899 2731.590088 154.662292 1495.060059 191.062103 1075.47998 195.065094 1087.849976 207.065201 132367.984375 287.1185 3346.830078 291.149597 6672.339844 319.142487 934.099976 334.167694 4520.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013938541 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 INCHIAUX=QTYCMDBMOLSEAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938541 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938541 SCANS=4760 52.916801 4278.299805 52.9174 2106.969971 52.9179 8295.969727 52.9188 10129.150391 52.919399 1066.180054 52.919899 3367.399902 70.039703 175228.625 70.044197 784.840027 125.015099 18795.310547 139.031006 2227.27002 154.661407 752.059998 159.0439 24916.429688 163.031403 1205.130005 177.054703 23901.599609 195.065002 781.429993 207.065201 105736.507812 287.117615 1892.310059 291.149902 8986.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013938542 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 INCHIAUX=QTYCMDBMOLSEAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938542 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938542 SCANS=4761 43.0289 1609.630005 52.916698 4237.419922 52.917301 8223.049805 52.918301 1716.869995 52.9188 9372.730469 52.919498 5126.819824 70.039703 162756.109375 70.0438 1406.439941 91.054001 4942.899902 103.0541 5636.379883 125.015099 22868.259766 139.031006 802.099976 154.660507 769.320007 159.044006 60140.558594 163.029907 862.27002 177.054504 49211.578125 184.074997 1937.25 195.066895 1567.540039 207.065094 42663.960938 275.1185 1617.76001 287.118805 756.090027 291.150208 800.429993 END IONS BEGIN IONS TITLE=CCMSLIB00013938543 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 INCHIAUX=QTYCMDBMOLSEAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938543 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938543 SCANS=4762 52.916901 7021.5 52.918301 11041.150391 52.9193 10261.009766 70.039703 150310.34375 91.054001 29576.839844 103.054001 34329.359375 125.015099 28144.949219 131.048798 2047.209961 159.0439 58781.820312 177.054504 35608.761719 184.075104 1870.339966 END IONS BEGIN IONS TITLE=CCMSLIB00013938544 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ipconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 INCHIAUX=QTYCMDBMOLSEAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938544 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938544 SCANS=4763 43.0289 3444.199951 52.917099 9905.69043 52.9184 7631.620117 52.919399 9289.0 70.039703 140033.09375 77.038498 2360.469971 91.054001 43970.171875 95.048897 16683.320312 103.054001 56472.078125 125.015099 27376.429688 130.064896 4002.02002 131.049103 4170.790039 159.0439 31953.359375 167.072906 3619.889893 177.054504 11669.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013938545 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ipconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 INCHIAUX=QTYCMDBMOLSEAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938545 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938545 SCANS=4764 70.039703 125311.390625 77.038399 9493.540039 89.0383 2925.98999 91.054001 23709.050781 95.048897 18212.109375 103.054001 23888.130859 125.015099 18979.980469 147.660995 10854.94043 147.669693 22003.400391 147.676697 16047.669922 147.695908 30425.119141 147.705902 22462.980469 147.714203 4594.629883 159.044006 26402.140625 177.054596 24917.820312 207.065201 31200.669922 287.117798 3119.879883 291.149414 3583.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013938546 PEPMASS=291.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprothiolane_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1 INCHI=InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3 INCHIAUX=UFHLMYOGRXOCSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938546 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938546 SCANS=4765 52.918201 6599.02002 52.9189 10298.860352 172.972504 86102.171875 188.967407 409376.0 189.971298 6613.149902 231.014496 369582.9375 232.0168 16373.679688 291.145813 12660.950195 292.13089 26582.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013938547 PEPMASS=291.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprothiolane_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1 INCHI=InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3 INCHIAUX=UFHLMYOGRXOCSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938547 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938547 SCANS=4766 52.918999 19475.220703 144.977493 51206.878906 172.972397 73485.242188 188.9673 782693.8125 189.969894 28763.089844 231.014404 47716.371094 END IONS BEGIN IONS TITLE=CCMSLIB00013938548 PEPMASS=291.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprothiolane_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1 INCHI=InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3 INCHIAUX=UFHLMYOGRXOCSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938548 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938548 SCANS=4767 52.9179 12394.599609 61.0103 58680.46875 84.973999 28386.320312 88.951103 34869.539062 120.977203 6573.0 144.977402 221889.734375 144.990601 9177.629883 172.972397 29621.119141 188.9673 532776.5625 189.970306 12440.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013938549 PEPMASS=291.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprothiolane_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1 INCHI=InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3 INCHIAUX=UFHLMYOGRXOCSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938549 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938549 SCANS=4768 52.9175 11374.629883 52.9189 11997.790039 61.010399 113789.359375 84.973999 85264.78125 88.951103 111637.890625 120.977501 16325.610352 144.977493 323099.46875 188.967407 194004.703125 189.969696 6300.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013938550 PEPMASS=291.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprothiolane_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1 INCHI=InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3 INCHIAUX=UFHLMYOGRXOCSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938550 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938550 SCANS=4769 44.979301 13906.30957 61.010399 115607.460938 84.973999 135690.359375 88.951202 190601.953125 120.977402 11841.030273 144.977493 232588.296875 147.666 22731.140625 147.6763 24229.669922 147.697906 24211.400391 147.708206 20880.300781 188.967102 49055.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013938551 PEPMASS=270.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepronil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1 INCHI=InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) INCHIAUX=BCTQJXQXJVLSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938551 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938551 SCANS=4770 52.916801 1527.069946 52.9174 10907.209961 52.917999 2929.199951 52.918499 1534.680054 52.919201 4700.25 52.919701 5736.939941 91.054604 3309.820068 93.069603 40390.308594 111.0438 9405.540039 119.048897 591757.25 120.052299 16937.269531 136.039093 76131.820312 178.085999 7060.069824 195.996094 1402.530029 228.101807 1149407.25 229.105103 75554.851562 253.017303 11981.69043 270.148712 206242.203125 271.1521 15691.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013938552 PEPMASS=270.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepronil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1 INCHI=InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) INCHIAUX=BCTQJXQXJVLSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938552 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938552 SCANS=4771 52.917301 2122.25 52.917999 4624.959961 91.053902 35905.769531 93.069504 50773.761719 108.044098 15069.080078 109.064499 15376.780273 111.043701 17822.650391 119.048798 2110120.25 120.0522 73760.960938 136.028 2147.669922 136.039001 126816.5 137.042404 2560.820068 139.956207 4573.850098 195.995697 8233.990234 210.091293 3990.209961 228.101807 262681.5625 229.105194 18088.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013938553 PEPMASS=270.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepronil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1 INCHI=InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) INCHIAUX=BCTQJXQXJVLSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938553 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938553 SCANS=4772 52.916599 2200.209961 52.917198 4384.839844 52.917999 10792.540039 52.918999 4647.720215 52.919701 2631.120117 65.038498 5650.5 91.054001 229140.984375 92.057503 3825.51001 93.033096 2894.899902 93.069603 21631.220703 107.048897 16659.949219 108.044197 34900.898438 109.064598 125282.0625 109.072899 1939.410034 111.0439 19640.960938 119.049004 2208931.75 120.052299 78334.492188 121.039001 1648.089966 136.0392 41580.761719 139.956604 5936.529785 195.995804 4728.660156 228.101807 9691.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013938554 PEPMASS=270.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepronil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1 INCHI=InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) INCHIAUX=BCTQJXQXJVLSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938554 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938554 SCANS=4773 52.917999 6864.540039 52.9189 10871.139648 65.038399 22081.630859 91.054001 783117.1875 92.057297 20960.869141 93.069702 9299.429688 107.048897 39174.878906 108.044197 24631.369141 109.064598 270161.0625 110.0681 5712.890137 111.0438 24746.539062 119.049004 1382718.75 119.059502 70764.789062 120.052299 50972.050781 136.0392 6741.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013938555 PEPMASS=270.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepronil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1 INCHI=InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) INCHIAUX=BCTQJXQXJVLSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938555 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938555 SCANS=4774 52.917 9356.94043 52.918301 5561.180176 52.9193 11409.759766 65.035004 3215.129883 65.0383 76484.609375 80.049301 2747.72998 81.033203 3620.72998 91.054001 1459125.75 92.057297 46099.488281 93.069801 1874.349976 95.048897 1986.420044 107.049004 34010.960938 108.044098 8606.290039 109.064598 261288.40625 110.068001 7772.990234 111.0438 12144.269531 119.049004 584117.625 119.0597 60609.179688 120.052299 20118.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013938556 PEPMASS=270.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mepronil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1 INCHI=InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) INCHIAUX=BCTQJXQXJVLSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938556 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938556 SCANS=4775 52.9174 15079.799805 52.918301 2887.590088 52.919201 6602.060059 63.022701 2539.300049 65.0383 195784.09375 81.033096 4758.75 91.054001 1732217.375 92.057297 54260.5 107.049004 18486.990234 109.064598 138469.09375 110.068199 2358.879883 111.0439 4945.430176 119.049004 178891.0625 119.059898 30021.619141 120.052498 4901.100098 140.989899 3524.26001 END IONS BEGIN IONS TITLE=CCMSLIB00013938557 PEPMASS=270.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mepronil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1 INCHI=InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) INCHIAUX=BCTQJXQXJVLSIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938557 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938557 SCANS=4776 65.0383 293914.0 91.054001 895526.5625 92.057404 26570.939453 107.048897 17900.529297 109.064598 126644.53125 119.049004 555918.25 119.059502 34078.089844 120.052299 19127.169922 147.664505 13623.219727 147.674896 18802.109375 147.696594 15855.469727 147.704498 15828.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013938558 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mevinphos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3 INCHIAUX=GEPDYQSQVLXLEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938558 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938558 SCANS=4777 52.9175 8311.099609 52.917999 4779.700195 52.9189 7732.359863 67.017502 437877.4375 68.020897 4585.069824 71.048897 4045.870117 94.988998 2989.97998 99.0438 439183.78125 100.047203 6291.419922 126.658997 4134.959961 127.015297 7406612.5 127.372902 5128.390137 128.018707 57553.730469 141.030807 44849.230469 145.025894 13850.169922 193.025894 713752.5625 194.029205 16266.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013938559 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mevinphos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3 INCHIAUX=GEPDYQSQVLXLEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938559 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938559 SCANS=4778 52.9174 6900.839844 67.017601 957326.375 68.021004 12248.530273 71.048897 9339.240234 99.0438 234991.65625 112.999702 44018.859375 127.015297 7351464.0 128.018799 56296.339844 141.030899 42539.121094 193.026093 12742.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013938560 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mevinphos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3 INCHIAUX=GEPDYQSQVLXLEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938560 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938560 SCANS=4779 41.038399 7110.709961 43.0177 5216.27002 47.049 1565.310059 52.917198 6816.490234 52.918499 11190.19043 52.919498 4469.060059 53.038399 3150.75 55.0541 1851.48999 67.017601 1179542.875 68.021004 16091.519531 71.048897 5574.600098 78.994102 32618.789062 91.054001 6949.0 94.988998 2882.649902 97.004799 1370.550049 99.0438 92880.53125 109.004799 8727.519531 112.999603 241500.890625 113.008797 3029.179932 126.659302 2590.860107 127.015297 6177555.5 127.371696 1599.209961 128.018799 47947.710938 140.016693 1354.079956 141.030807 20284.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013938561 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mevinphos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3 INCHIAUX=GEPDYQSQVLXLEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938561 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938561 SCANS=4780 41.038399 9275.459961 43.0177 6361.709961 46.967999 3912.419922 47.049 7992.290039 52.917198 7594.149902 52.918701 10366.879883 64.9785 8657.900391 67.017601 1176758.0 68.021004 15272.339844 78.994102 115428.296875 91.054001 6957.100098 97.0047 9549.44043 99.0438 25731.919922 109.0047 11980.849609 112.999603 628007.9375 127.015297 4537174.5 128.018799 35499.511719 141.030899 7068.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013938562 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mevinphos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3 INCHIAUX=GEPDYQSQVLXLEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938562 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938562 SCANS=4781 41.038399 8968.0 43.0177 10114.959961 46.967899 15725.269531 47.049 10379.80957 52.916901 5445.819824 52.9189 15030.629883 55.0177 5617.810059 64.9785 24098.640625 67.017601 1039986.9375 68.021004 12635.089844 78.994102 225496.640625 91.054001 7000.549805 94.989098 4085.780029 97.0047 16028.330078 98.983803 9182.519531 99.0438 6083.72998 109.004799 10914.139648 112.999603 870983.8125 127.015297 2651643.75 128.018799 19252.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013938563 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Mevinphos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3 INCHIAUX=GEPDYQSQVLXLEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938563 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938563 SCANS=4782 41.038399 6422.410156 43.0177 8899.0 46.967899 32553.019531 47.049 7978.52002 52.9175 7885.790039 52.9184 5102.120117 52.919102 4531.910156 55.0177 10132.519531 64.9785 38989.960938 67.017601 844694.5625 68.021004 11137.160156 78.994102 266126.375 91.054001 5039.490234 97.0047 19345.849609 98.984001 18129.970703 112.999603 764133.8125 127.015297 1295665.5 128.018707 7499.390137 END IONS BEGIN IONS TITLE=CCMSLIB00013938564 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Mevinphos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C=C(C)OP(=O)(OC)OC INCHI=InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3 INCHIAUX=GEPDYQSQVLXLEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938564 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938564 SCANS=4783 43.0177 8729.969727 46.967899 30792.669922 47.049 4267.27002 53.001999 4630.359863 55.0177 12196.540039 64.9785 21134.949219 67.017601 673230.25 68.020897 6660.279785 78.994102 124122.601562 97.004601 9131.19043 98.983902 21184.339844 99.043701 7858.189941 112.999603 431666.09375 127.015297 1794432.375 128.018799 13983.870117 147.662994 10184.269531 147.671402 24942.660156 147.678894 14164.839844 147.694702 18080.089844 147.702606 23849.910156 147.711807 11177.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013938565 PEPMASS=268.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxycarboxin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)NC2=CC=CC=C2)S(=O)(=O)CCO1 INCHI=InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=AMEKQAFGQBKLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938565 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938565 SCANS=4784 43.015999 9400.169922 43.018101 41642.050781 120.044296 125942.273438 164.985107 111918.53125 175.005798 6659165.5 176.008896 194397.0 177.010193 9243.639648 193.016403 1168055.75 194.019501 32150.269531 207.031998 66598.84375 219.032303 16814.960938 250.053696 9999.759766 268.06369 60077.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013938566 PEPMASS=268.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxycarboxin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)NC2=CC=CC=C2)S(=O)(=O)CCO1 INCHI=InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=AMEKQAFGQBKLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938566 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938566 SCANS=4785 43.017799 559756.4375 55.0177 8169.129883 67.018097 7544.419922 68.997002 40929.660156 83.012604 86705.953125 104.963997 9023.80957 120.044296 70145.59375 132.9953 43507.390625 146.974594 143736.171875 164.985107 546988.9375 165.988205 7892.299805 175.005798 5293608.5 176.008804 158147.125 193.016495 298061.375 194.019608 6920.509766 207.032104 8190.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013938567 PEPMASS=268.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxycarboxin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)NC2=CC=CC=C2)S(=O)(=O)CCO1 INCHI=InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=AMEKQAFGQBKLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938567 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938567 SCANS=4786 43.017601 1584924.125 43.019699 52677.101562 43.020802 15943.169922 44.021 13094.790039 52.918301 16096.780273 55.017601 19165.650391 67.017601 19240.240234 68.996803 62598.519531 83.012398 124091.296875 90.984596 6452.189941 92.049103 11328.070312 104.963799 29341.75 120.044098 37765.089844 132.995102 62474.140625 146.974396 133182.140625 164.985001 508361.125 165.988007 6848.0 175.005707 1863715.125 176.008804 52137.03125 193.016296 97813.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013938568 PEPMASS=268.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxycarboxin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)NC2=CC=CC=C2)S(=O)(=O)CCO1 INCHI=InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=AMEKQAFGQBKLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938568 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938568 SCANS=4787 43.017601 2119586.25 43.019699 76586.867188 43.020699 23168.429688 44.021 20593.449219 52.918598 14365.990234 55.017601 18229.779297 67.017502 35677.210938 68.996803 42741.371094 83.012398 60327.339844 92.049103 16418.5 104.963799 43394.859375 120.044098 17016.300781 132.995193 29567.919922 146.974396 36880.980469 164.985001 147535.96875 175.005707 324369.3125 193.016296 14528.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013938569 PEPMASS=268.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxycarboxin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)NC2=CC=CC=C2)S(=O)(=O)CCO1 INCHI=InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=AMEKQAFGQBKLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938569 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938569 SCANS=4788 43.017601 2155802.5 43.019699 53691.25 44.021 18788.259766 52.916801 3224.27002 52.9179 12021.139648 52.919102 9027.5 55.017601 13561.820312 65.038399 10329.410156 67.017601 46996.011719 68.996803 23174.689453 69.033302 4773.189941 83.012497 16997.5 85.028198 4767.370117 89.0383 4467.200195 90.984703 4356.339844 92.049202 15876.389648 95.048897 13612.360352 104.963898 43240.238281 116.049202 14488.099609 120.043999 6393.970215 132.995193 6757.100098 146.974396 4145.5 164.985107 19874.669922 175.005798 35299.808594 END IONS BEGIN IONS TITLE=CCMSLIB00013938570 PEPMASS=268.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxycarboxin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)NC2=CC=CC=C2)S(=O)(=O)CCO1 INCHI=InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=AMEKQAFGQBKLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938570 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938570 SCANS=4789 42.947601 2381.139893 43.017601 2112794.0 43.019699 69792.78125 43.088001 2286.139893 44.021 19806.009766 51.0228 2508.639893 52.916901 6493.049805 52.9179 6330.620117 52.9189 11260.400391 52.919899 1615.5 55.017601 8099.029785 65.0383 11795.349609 67.017502 58853.070312 68.996803 15564.370117 69.033096 1508.859985 77.0383 6374.560059 83.012398 3476.919922 85.028198 6615.77002 89.0383 8470.69043 92.049202 10991.200195 95.048897 16139.339844 104.963898 28028.570312 105.044502 3902.969971 116.049301 9083.410156 175.0056 1866.109985 END IONS BEGIN IONS TITLE=CCMSLIB00013938571 PEPMASS=268.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxycarboxin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C(=O)NC2=CC=CC=C2)S(=O)(=O)CCO1 INCHI=InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=AMEKQAFGQBKLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938571 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938571 SCANS=4790 51.022701 9753.379883 55.017601 7890.470215 65.0383 9676.139648 67.017601 51031.289062 68.996803 20953.050781 77.0383 6058.339844 83.012398 22041.929688 92.049202 8351.660156 95.048798 13935.990234 104.963799 23785.150391 116.049301 5841.02002 120.044098 5983.509766 132.995193 10206.179688 146.974594 7146.930176 147.662598 8094.700195 147.669296 14012.959961 147.673599 12402.549805 147.678406 9666.19043 147.694595 21431.060547 147.701202 14331.019531 147.705902 11341.530273 147.711105 7071.839844 164.985107 90221.007812 175.005798 160482.25 193.016495 17113.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013938572 PEPMASS=277.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfoxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)CC INCHI=InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3 INCHIAUX=XRQHTUDGPWMPKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938572 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938572 SCANS=4791 114.961304 2385359.75 126.943604 116692.3125 142.938507 3787457.5 142.992706 395561.625 154.974899 113646.851562 170.969894 3399672.25 171.024002 1863665.5 199.001205 1150665.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938573 PEPMASS=277.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfoxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)CC INCHI=InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3 INCHIAUX=XRQHTUDGPWMPKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938573 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938573 SCANS=4792 44.979099 14904.120117 46.994801 246590.375 64.978897 16246.910156 75.026001 25479.800781 78.966797 16449.480469 96.9505 493187.375 114.961098 5355782.5 115.960403 12502.419922 116.965202 11883.990234 124.981903 264508.0 126.943398 182271.84375 128.922699 11357.259766 128.976898 19035.119141 132.971405 11179.070312 142.938293 5646600.0 142.992493 126478.5 143.939102 44132.140625 153.013306 149594.1875 154.974792 15491.950195 160.949005 27825.980469 170.969696 688649.0 171.023895 385250.78125 171.971802 10613.780273 199.001099 37413.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013938574 PEPMASS=277.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfoxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)CC INCHI=InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3 INCHIAUX=XRQHTUDGPWMPKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938574 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938574 SCANS=4793 44.979198 57020.199219 46.994801 789048.625 64.978699 35044.011719 75.0261 20520.300781 78.966797 32780.21875 96.9505 919614.75 114.961197 6778264.0 115.960403 16198.320312 116.965401 13613.089844 124.927902 11585.950195 124.981903 114036.53125 126.943398 142019.0625 128.922699 15559.530273 128.976898 23316.789062 132.971695 11612.19043 142.9384 3463986.75 142.992706 13893.320312 143.939194 25983.529297 160.949097 16168.669922 170.969803 55062.429688 171.024002 30164.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013938575 PEPMASS=277.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfoxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)CC INCHI=InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3 INCHIAUX=XRQHTUDGPWMPKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938575 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938575 SCANS=4794 44.979198 99616.703125 46.967999 13201.379883 46.994801 1111184.875 52.917702 8127.160156 52.918598 10416.660156 61.010399 8850.480469 64.9785 140146.484375 75.026001 13000.540039 78.940002 35518.21875 78.966797 39180.011719 96.9505 1101616.25 98.984001 11404.429688 114.655602 7675.25 114.961098 7267024.5 115.268204 8524.219727 115.960503 17749.019531 116.965401 15771.540039 124.927803 11783.19043 124.981903 22543.689453 126.943398 88367.242188 128.922501 10683.830078 128.976807 22877.320312 132.971802 12692.730469 142.938293 1334189.375 143.938904 8378.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013938576 PEPMASS=277.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfoxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)CC INCHI=InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3 INCHIAUX=XRQHTUDGPWMPKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938576 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938576 SCANS=4795 44.979198 125863.96875 46.967999 38070.320312 46.994801 1080818.0 52.9179 8596.549805 61.010502 9886.700195 64.9785 436850.21875 78.940002 116840.351562 78.966797 37224.929688 96.9505 1080651.5 98.984001 22600.029297 114.654999 10876.580078 114.961197 7065967.0 115.2687 10733.599609 115.960403 18031.75 116.965401 16073.459961 126.943398 41043.898438 128.976807 22915.710938 132.971695 12139.860352 142.9384 366859.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013938577 PEPMASS=277.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfoxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)CC INCHI=InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3 INCHIAUX=XRQHTUDGPWMPKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938577 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938577 SCANS=4796 44.979198 149121.859375 46.967999 94015.039062 46.994801 888648.0 52.918999 7946.669922 61.010399 9340.200195 64.978401 961268.5625 78.939903 242988.203125 78.966797 32185.259766 94.917198 9138.230469 96.9505 977479.3125 98.983902 33818.808594 114.654503 9211.400391 114.961098 6128460.5 115.268997 9124.639648 115.960503 16515.460938 116.9655 13655.830078 126.943398 15166.5 128.9767 21249.669922 132.971802 9531.669922 142.938293 77798.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013938578 PEPMASS=277.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phorate sulfoxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)CC INCHI=InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3 INCHIAUX=XRQHTUDGPWMPKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938578 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938578 SCANS=4797 46.967899 271007.59375 46.970299 6288.97998 46.994801 623747.375 61.010502 6761.759766 62.945202 7112.129883 64.9785 959476.8125 78.939903 278714.625 78.966797 22951.039062 94.917198 9975.94043 96.9505 349795.75 98.984001 23282.439453 114.6549 7343.330078 114.961197 5348033.5 115.268501 6370.450195 115.960503 14159.379883 116.965401 12037.44043 124.981903 6390.25 126.943298 38100.378906 128.976807 16804.740234 132.971802 11422.740234 142.9384 567486.9375 147.661606 6612.140137 147.669006 17587.039062 147.676804 20332.429688 147.695999 24174.039062 147.703003 12909.049805 147.708694 10097.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013938579 PEPMASS=355.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiodicarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC INCHI=InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3 INCHIAUX=XDOTVMNBCQVZKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938579 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938579 SCANS=4798 42.033699 18160.619141 46.994801 37445.941406 56.049301 36091.519531 59.990002 23814.240234 61.010399 24299.800781 62.005699 81219.640625 65.005302 58118.738281 72.997902 47775.109375 74.005699 13498.759766 78.966797 261622.625 80.982399 22502.980469 88.021301 5125780.5 89.024696 78643.820312 91.021004 19777.419922 94.9618 17445.220703 106.031898 155599.6875 107.993401 2182674.0 122.026802 56399.890625 149.020004 133363.140625 163.053406 64267.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013938580 PEPMASS=355.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiodicarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC INCHI=InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3 INCHIAUX=XDOTVMNBCQVZKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938580 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938580 SCANS=4799 42.0336 74452.289062 44.049301 21362.160156 44.979198 43882.890625 46.994801 120770.382812 56.049198 89104.203125 58.0285 20777.660156 59.990002 82224.0 60.997898 12729.860352 61.010399 49317.28125 62.0056 226416.453125 65.005302 23327.970703 72.997803 154367.578125 74.005699 27165.199219 76.021301 17738.080078 78.000504 14245.299805 78.966797 477495.875 80.982399 26805.259766 88.021301 4679589.5 89.024696 70746.890625 91.032204 13805.209961 94.9618 14923.19043 106.031898 134825.453125 107.993401 1243308.625 149.020096 13650.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013938581 PEPMASS=355.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiodicarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC INCHI=InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3 INCHIAUX=XDOTVMNBCQVZKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938581 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938581 SCANS=4800 42.0336 115613.890625 44.979099 107402.859375 46.994801 214069.8125 56.049198 131104.203125 59.990002 137008.421875 61.010399 80145.460938 62.0056 356127.90625 72.997803 292006.53125 78.966797 536554.875 88.021202 3920830.5 106.031799 63070.078125 107.993401 518838.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013938582 PEPMASS=355.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiodicarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC INCHI=InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3 INCHIAUX=XDOTVMNBCQVZKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938582 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938582 SCANS=4801 42.0336 155964.0625 44.979099 181990.0625 46.994801 296132.125 56.049198 178289.515625 58.0285 35685.089844 59.990002 170196.984375 60.997799 94554.351562 61.010399 98972.75 62.0056 410995.8125 71.989998 66800.632812 72.997803 413282.625 78.966797 454598.15625 88.021301 3020679.5 89.024696 43194.601562 107.993401 171148.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013938583 PEPMASS=355.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiodicarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC INCHI=InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3 INCHIAUX=XDOTVMNBCQVZKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938583 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938583 SCANS=4802 42.0336 185666.15625 44.979099 262447.0625 46.994801 385716.9375 56.049198 195977.984375 59.990002 181909.046875 60.997799 144298.8125 61.010399 104397.210938 62.0056 387172.71875 71.989998 95581.578125 72.997803 557083.6875 78.966797 345240.78125 88.021301 2132582.75 107.993401 48805.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938584 PEPMASS=355.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiodicarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC INCHI=InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3 INCHIAUX=XDOTVMNBCQVZKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938584 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938584 SCANS=4803 42.0336 194544.828125 44.049301 26756.619141 44.979099 349597.71875 45.9744 48704.890625 46.994801 453327.3125 56.049198 180987.703125 58.0285 30010.369141 59.990002 181608.609375 60.997799 177678.46875 61.010399 97609.867188 62.0056 325456.0 63.943298 44492.890625 71.989998 123818.117188 72.997803 705154.6875 78.966797 255832.90625 88.021202 1352974.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938585 PEPMASS=355.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thiodicarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC INCHI=InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3 INCHIAUX=XDOTVMNBCQVZKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938585 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938585 SCANS=4804 56.049301 123030.953125 59.990002 139268.671875 60.997799 124226.21875 61.010399 67642.890625 62.005699 263741.6875 63.943401 48847.621094 71.989998 138575.375 72.997803 555456.3125 78.966797 275261.9375 88.021301 1681984.125 107.993401 114824.976562 END IONS BEGIN IONS TITLE=CCMSLIB00013938586 PEPMASS=318.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triticonazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 INCHIAUX=PPDBOQMNKNNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938586 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938586 SCANS=4805 52.916901 11695.209961 52.918999 10999.549805 70.039703 2588252.75 71.036697 11768.620117 71.043098 23147.050781 125.015099 49505.039062 175.030701 8341.139648 189.046494 11312.700195 191.062302 27285.75 231.093597 19474.490234 249.104095 20525.720703 318.137085 74576.84375 319.141113 6983.859863 END IONS BEGIN IONS TITLE=CCMSLIB00013938587 PEPMASS=318.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triticonazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 INCHIAUX=PPDBOQMNKNNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938587 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938587 SCANS=4806 43.017601 20475.019531 43.0289 8891.089844 52.919102 3365.860107 59.048901 14716.530273 70.039703 2569052.75 70.043999 4571.470215 71.036697 11440.280273 71.042999 23258.039062 109.1007 3893.449951 125.014999 123883.132812 141.009903 3431.850098 163.030304 8289.0 175.030807 14255.599609 189.046295 19620.630859 191.062103 47652.988281 231.093704 9736.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013938588 PEPMASS=318.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triticonazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 INCHIAUX=PPDBOQMNKNNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938588 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938588 SCANS=4807 43.017601 29316.0 43.0289 18749.029297 52.9179 18627.699219 59.048901 24964.460938 70.039703 2442537.25 71.036697 11092.820312 71.042999 23146.429688 125.014999 169943.296875 156.093094 8756.44043 163.030701 24733.140625 175.030594 17404.839844 189.046402 22308.919922 191.062103 31241.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013938589 PEPMASS=318.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triticonazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 INCHIAUX=PPDBOQMNKNNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938589 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938589 SCANS=4808 43.017601 33136.511719 43.0289 24830.660156 52.917198 8996.150391 52.918701 15420.860352 59.048901 32974.761719 70.039703 2354184.0 70.0439 9943.469727 71.036697 11509.44043 71.043098 23741.599609 125.014999 201153.15625 126.018402 5842.910156 128.061707 12864.780273 156.093094 16600.169922 163.030701 21909.769531 175.030899 13108.55957 189.046402 13963.219727 191.062302 7755.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013938590 PEPMASS=318.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triticonazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 INCHIAUX=PPDBOQMNKNNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938590 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938590 SCANS=4809 43.0177 38349.460938 43.0289 34411.210938 52.917301 11575.919922 52.9184 10499.69043 59.048901 33529.769531 70.039703 2215693.0 71.036797 9881.419922 71.042999 20224.890625 89.0382 7406.649902 125.014999 206442.71875 128.061798 23107.859375 141.069595 16914.640625 145.064697 9013.860352 149.015305 8088.419922 154.077393 8908.089844 156.093094 12275.070312 163.030807 11541.019531 175.030899 11663.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013938591 PEPMASS=318.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triticonazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 INCHIAUX=PPDBOQMNKNNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938591 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938591 SCANS=4810 43.0177 45681.140625 43.0289 58956.941406 52.917702 13779.879883 52.919102 8222.719727 59.048901 35329.988281 70.039703 2096390.375 71.036697 9870.5 71.043098 19750.470703 89.0383 19771.269531 95.049004 8122.720215 98.999397 8093.140137 109.064697 4863.009766 115.054001 7630.450195 125.014999 200978.375 126.018402 5782.879883 128.061798 35060.101562 141.069702 35359.851562 145.064697 5904.589844 149.015106 11185.889648 153.069794 12451.719727 154.077194 5511.209961 156.092804 5564.160156 163.030594 4928.589844 175.030807 6087.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013938592 PEPMASS=318.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triticonazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3 INCHIAUX=PPDBOQMNKNNODG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938592 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938592 SCANS=4811 59.048901 22410.189453 70.039703 1764678.0 71.036797 8340.55957 71.042999 15524.849609 89.0383 28851.890625 90.046097 9259.230469 98.999397 15995.799805 115.0541 22599.960938 125.014999 150140.703125 128.061798 26752.199219 141.069595 16832.109375 147.663406 11736.549805 147.672195 27291.839844 147.679001 7663.97998 147.695297 22488.980469 147.7043 24837.130859 147.714005 6112.660156 149.015106 8284.089844 153.069305 8456.549805 156.093201 7155.569824 163.030701 9935.889648 175.030594 8465.219727 189.046097 7379.089844 191.061905 6558.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013938593 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valifenalate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1 INCHIAUX=DBXFMOWZRXXBRN-LWKPJOBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938593 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938593 SCANS=4812 52.917198 11287.980469 52.918701 11258.240234 52.919498 7534.580078 55.054199 6745.47998 72.080597 153287.734375 98.059898 82297.132812 116.070503 2177296.75 117.073898 47360.058594 117.102097 239346.15625 140.026093 50365.140625 141.009995 6348.350098 143.081497 22789.490234 144.065399 277857.34375 145.068802 7023.52002 155.025803 522915.90625 156.029205 15591.519531 158.117401 181268.109375 161.091995 10650.969727 165.010101 72586.992188 183.020493 6345.569824 186.112396 124464.46875 197.036301 348436.6875 198.039795 14046.549805 203.138901 42881.171875 214.062805 417804.21875 215.066193 19558.150391 281.105286 18023.070312 313.131409 213237.703125 314.134705 13823.080078 367.141815 10541.299805 399.167908 6281.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013938594 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valifenalate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1 INCHIAUX=DBXFMOWZRXXBRN-LWKPJOBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938594 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938594 SCANS=4813 52.917999 3528.26001 55.0541 33273.71875 72.080597 464760.8125 73.0839 7186.439941 98.059898 208064.0 99.063301 3235.290039 114.127502 7675.899902 115.086601 4407.779785 116.070503 1992363.75 117.073898 46113.480469 117.102097 205099.8125 118.105797 2578.139893 140.026001 95121.023438 141.010101 14719.700195 143.081497 8009.919922 144.065399 63353.0 154.676102 2587.159912 155.025696 1200459.375 156.029007 44973.019531 158.117401 69611.507812 165.010101 119600.453125 166.013596 3315.629883 186.112396 6683.580078 197.036301 320847.3125 198.039597 14420.959961 214.062805 140880.390625 215.066299 5846.700195 236.083893 6491.600098 239.094406 9888.389648 281.105194 4859.080078 313.131195 13995.889648 END IONS BEGIN IONS TITLE=CCMSLIB00013938595 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valifenalate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1 INCHIAUX=DBXFMOWZRXXBRN-LWKPJOBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938595 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938595 SCANS=4814 52.916901 7084.160156 52.917599 5814.350098 52.9188 12642.299805 52.919601 5372.540039 55.0541 96132.78125 57.057201 3124.800049 72.080597 689634.5 73.0839 11245.780273 91.054199 5640.069824 98.059799 369615.28125 99.063202 6808.160156 114.127502 7533.330078 115.086502 4477.910156 116.070396 1503832.0 117.073799 32911.53125 117.101997 65302.769531 137.015106 9622.150391 140.026001 123836.8125 141.009995 16210.110352 144.065506 4293.410156 155.025696 1703502.5 156.029007 64632.828125 158.117401 12942.839844 165.010101 168091.640625 166.013794 4633.779785 182.035995 3147.73999 197.036301 153283.796875 198.039703 6244.569824 214.062805 13074.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013938596 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valifenalate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1 INCHIAUX=DBXFMOWZRXXBRN-LWKPJOBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938596 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938596 SCANS=4815 41.038502 2924.949951 43.0541 3366.320068 52.916599 2237.959961 52.917 4042.75 52.917599 11809.820312 52.9188 6669.669922 52.919601 4645.939941 52.9202 649.369995 53.038502 1965.77002 55.054001 193599.171875 56.0495 969.619995 56.0574 2322.25 57.057201 7595.149902 72.080498 784984.3125 72.084999 547.119995 73.0839 12959.129883 74.023499 1738.410034 91.054001 34842.808594 98.059799 545744.875 99.063202 11341.679688 102.046204 2997.23999 109.064697 11379.69043 113.015099 4390.589844 114.127403 1859.609985 116.070396 848379.625 116.0793 1039.949951 117.073799 17187.339844 117.102097 14567.780273 119.060402 2592.879883 125.015198 10164.179688 137.015198 38446.839844 138.994598 5201.939941 140.026001 125060.0625 141.009995 13426.929688 141.029297 2335.419922 154.661499 1190.079956 154.675003 1399.400024 155.025696 1822112.375 156.029007 70100.390625 165.010101 172431.84375 165.025696 3562.050049 166.013702 5310.359863 197.036407 34569.640625 256.965515 598.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013938597 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valifenalate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1 INCHIAUX=DBXFMOWZRXXBRN-LWKPJOBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938597 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938597 SCANS=4816 41.038399 4614.02002 42.033699 1385.369995 43.0541 4127.540039 52.917 5426.950195 52.917599 10466.480469 52.918301 5429.589844 52.919498 9374.870117 53.038399 3885.620117 55.054001 327319.84375 55.057098 939.320007 56.049301 1680.780029 56.0574 5456.799805 57.057098 13784.389648 62.023399 2508.090088 65.0383 2819.820068 72.076401 692.5 72.080498 776461.0 72.0849 1531.869995 73.083801 14097.110352 74.023399 3787.090088 91.053902 140542.4375 92.057198 1620.599976 98.059799 517956.1875 99.063202 10471.769531 102.046097 15853.55957 109.064598 43254.878906 113.014999 15559.049805 115.054199 2629.97998 116.070396 351499.28125 116.079697 1957.319946 117.073898 4457.339844 117.102402 895.380005 119.060097 13115.469727 125.015099 34714.371094 127.030502 3277.830078 137.015106 75470.796875 137.026398 819.72998 138.9944 18062.699219 139.005493 737.440002 140.001694 888.359985 140.026001 110572.226562 141.009995 7959.470215 141.029495 1345.290039 154.661697 1862.829956 154.6763 2441.219971 155.025696 1634052.0 156.029007 62406.5 165.010101 122406.257812 166.013504 2392.780029 197.036697 4439.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013938598 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Valifenalate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1 INCHIAUX=DBXFMOWZRXXBRN-LWKPJOBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938598 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938598 SCANS=4817 55.053902 476621.78125 57.056999 24672.769531 72.080498 667818.0 91.053902 350030.34375 98.0597 331203.8125 102.046097 37355.699219 109.064499 85046.90625 113.014999 22374.990234 116.070396 107161.546875 119.060204 26398.240234 125.014999 84765.242188 137.015106 90763.851562 138.994293 57956.519531 140.025894 78548.671875 155.025696 1213943.75 156.029007 45715.570312 165.010101 59759.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013938599 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Valifenalate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1 INCHIAUX=DBXFMOWZRXXBRN-LWKPJOBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938599 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938599 SCANS=4818 55.054001 260323.859375 57.056999 30887.570312 65.0383 34316.480469 72.080498 547323.25 91.053902 289237.25 98.059799 323052.53125 102.046097 35084.171875 109.064598 42312.710938 116.070396 560775.5 125.014999 76182.578125 137.015106 50800.121094 138.994293 148270.171875 140.026001 88057.757812 155.025696 1335732.125 156.029007 47050.671875 165.010101 111684.796875 197.036407 50448.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013938600 PEPMASS=375.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromuconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 INCHI=InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 INCHIAUX=HJJVPARKXDDIQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938600 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938600 SCANS=4819 52.917198 8915.400391 52.917999 1329.170044 52.918701 14820.849609 52.919601 3437.620117 70.039803 63655.078125 154.674896 1226.969971 158.976303 110848.640625 227.002701 9827.129883 375.961914 34874.761719 END IONS BEGIN IONS TITLE=CCMSLIB00013938601 PEPMASS=375.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromuconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 INCHI=InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 INCHIAUX=HJJVPARKXDDIQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938601 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938601 SCANS=4820 52.916901 2688.959961 52.917599 1174.0 52.918098 1448.880005 52.919201 1440.819946 70.035896 1680.97998 70.039703 80228.960938 154.661499 3792.629883 154.675995 1367.949951 158.976196 295321.625 158.990997 4610.620117 159.979507 9374.099609 172.955597 14235.129883 227.002808 2165.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013938602 PEPMASS=375.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromuconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 INCHI=InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 INCHIAUX=HJJVPARKXDDIQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938602 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938602 SCANS=4821 52.916901 3220.790039 52.917599 6728.669922 52.918098 9791.900391 52.918701 4326.419922 52.919601 3346.350098 70.039703 63097.960938 154.676498 1263.98999 158.976196 346474.21875 158.990906 2292.360107 159.979294 10354.360352 172.955399 22914.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013938603 PEPMASS=375.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromuconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 INCHI=InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 INCHIAUX=HJJVPARKXDDIQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938603 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938603 SCANS=4822 52.917099 8253.5 52.9179 5398.359863 52.918701 7849.75 52.919399 6307.640137 70.039703 52866.75 158.976196 345760.9375 158.990997 1636.380005 159.979599 11856.290039 172.955505 22241.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013938604 PEPMASS=375.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromuconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 INCHI=InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 INCHIAUX=HJJVPARKXDDIQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938604 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938604 SCANS=4823 52.916801 3088.179932 52.9179 12221.129883 52.918701 6987.47998 52.919399 4939.160156 70.039703 43130.910156 108.024002 3326.939941 122.999496 8147.109863 129.069794 1278.800049 154.661606 1352.599976 154.676407 2259.409912 158.976196 333428.875 158.991104 1983.5 159.979599 10132.900391 172.955307 13370.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013938605 PEPMASS=375.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromuconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 INCHI=InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 INCHIAUX=HJJVPARKXDDIQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938605 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938605 SCANS=4824 52.916599 3268.149902 52.917301 6618.200195 52.9179 3031.350098 52.9188 12470.830078 52.919701 3986.139893 70.039703 37716.160156 98.999397 2335.439941 108.0243 4958.640137 122.999397 32001.179688 123.994598 1942.939941 124.007103 8535.05957 129.069595 3369.459961 154.661407 2051.659912 154.675903 2540.899902 158.976196 291017.78125 158.990997 3822.699951 159.979706 9780.419922 172.954605 3560.679932 172.968094 2202.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013938606 PEPMASS=375.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bromuconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1 INCHI=InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 INCHIAUX=HJJVPARKXDDIQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938606 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938606 SCANS=4825 70.039703 39980.960938 89.0383 18831.609375 98.999397 9634.299805 108.024101 2884.820068 108.983704 2142.370117 122.999397 38336.800781 124.007103 11871.44043 129.069901 1252.540039 132.960495 3369.300049 147.662704 4962.439941 147.669205 21775.890625 147.677994 20406.419922 147.694 10005.379883 147.700699 22437.220703 147.704803 1416.869995 147.710205 14214.280273 158.976196 285562.34375 158.990997 5271.129883 159.979507 6843.669922 172.955399 10603.400391 306.983795 1365.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013938607 PEPMASS=334.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carpropamid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20) INCHIAUX=RXDMAYSSBPYBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938607 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938607 SCANS=4826 41.322102 646.429993 41.419998 576.559998 42.334301 568.23999 43.109699 603.669983 43.567402 575.77002 43.606602 583.140015 43.919102 533.539978 43.956799 624.200012 44.102501 515.320007 44.6152 565.460022 44.772202 595.700012 45.897999 536.210022 46.302799 655.109985 46.606201 578.690002 46.689201 633.22998 46.8633 622.75 47.369499 647.460022 48.076698 777.840027 48.665798 640.799988 48.826199 570.73999 49.099899 598.98999 49.849201 583.130005 49.8685 647.539978 50.172001 630.849976 50.769402 642.659973 51.022999 649.969971 52.266399 644.47998 52.916801 5920.009766 52.917599 6166.819824 52.918301 5321.779785 52.919102 9144.089844 52.9198 2676.540039 54.252499 553.77002 55.1064 704.960022 55.497601 604.539978 55.508598 513.840027 57.846699 572.080017 57.9426 547.650024 58.486698 683.97998 59.442799 586.51001 59.7626 617.919983 59.942902 569.150024 61.689201 581.650024 63.873299 687.140015 64.549599 606.01001 65.818398 600.099976 66.6576 595.429993 71.040497 593.75 71.307404 604.309998 73.670601 579.700012 74.324699 587.390015 74.504601 538.190002 74.5392 608.090027 75.719704 605.890015 76.382896 658.599976 76.7062 603.679993 78.529198 668.580017 78.8908 578.390015 79.054001 657.52002 79.118401 628.200012 81.069801 11402.200195 81.317101 572.710022 81.633797 622.710022 82.601303 624.820007 82.736397 629.190002 83.831703 607.340027 84.333099 606.25 85.553902 635.400024 88.884598 591.909973 89.015099 8423.280273 89.566498 585.789978 89.915901 646.840027 91.173302 663.400024 93.655197 601.47998 93.661301 584.929993 93.668098 605.460022 93.978401 617.26001 94.349998 601.419983 96.043404 692.869995 96.080597 27337.880859 96.749001 621.059998 103.0541 9621.790039 103.224403 605.27002 106.323997 617.26001 107.113403 613.169983 108.287804 568.679993 111.772202 600.710022 114.005501 635.5 114.564102 592.570007 114.812103 574.919983 115.030899 8784.049805 115.282402 636.059998 117.046402 24874.060547 118.760498 601.219971 121.323997 559.77002 123.243599 662.640015 124.0756 85382.9375 124.086098 708.460022 125.395401 541.890015 131.927902 663.039978 132.057297 42311.441406 135.382294 658.26001 139.030807 1425415.125 139.042496 1141.27002 139.962296 652.73999 140.034195 55533.070312 141.986801 715.419983 142.042099 3423.409912 142.586502 610.390015 143.025894 854.789978 147.066498 614.650024 149.063004 599.289978 151.586197 601.419983 153.076996 716.22998 153.504898 700.0 154.662003 1467.589966 154.676498 1670.689941 159.436096 600.950012 160.052307 225075.734375 160.439499 648.559998 161.055603 4784.660156 167.0215 698.02002 167.565201 606.840027 169.989502 633.48999 178.604996 659.960022 179.002304 12840.580078 190.521606 644.080017 196.029007 620942.4375 196.160507 707.76001 197.032196 20602.800781 206.066299 681.51001 207.065002 13362.870117 219.602997 693.679993 220.742493 601.109985 224.266495 595.640015 237.293594 613.159973 253.627502 668.549988 259.081696 789.23999 265.342987 925.75 270.246399 665.869995 275.1297 1425.530029 293.886688 626.599976 295.232605 672.400024 297.022308 602.570007 300.626587 605.799988 306.424103 700.909973 321.13031 1348.099976 325.331512 609.909973 333.198486 662.580017 334.052612 10780.820312 334.167114 14119.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013938608 PEPMASS=334.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carpropamid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20) INCHIAUX=RXDMAYSSBPYBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938608 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938608 SCANS=4827 44.013 3032.469971 52.918098 6717.470215 69.069702 5780.589844 79.053902 19831.890625 81.069603 53877.949219 89.014999 42555.21875 96.080498 93872.140625 103.054001 84286.0 104.0261 3170.179932 115.030701 28667.320312 117.046402 44111.769531 124.0755 170242.59375 125.082901 3381.26001 132.057297 104368.726562 139.030807 1618163.875 140.034195 65770.492188 142.041794 11690.580078 160.052307 164618.421875 196.029205 100208.539062 207.065308 39643.011719 291.149597 5647.890137 END IONS BEGIN IONS TITLE=CCMSLIB00013938609 PEPMASS=334.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carpropamid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20) INCHIAUX=RXDMAYSSBPYBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938609 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938609 SCANS=4828 44.013 7421.569824 52.917 6676.97998 52.918201 10531.320312 52.919201 7657.120117 69.069702 16555.099609 74.999397 9877.580078 79.054001 57315.089844 81.057098 10846.429688 81.069603 71891.90625 89.014999 58983.769531 95.049004 16909.439453 96.080498 98355.992188 103.054001 350785.03125 104.0569 7936.080078 106.065002 12453.280273 115.0308 26462.570312 117.046402 20637.210938 124.0756 98393.71875 125.083298 10061.75 132.057297 86361.226562 139.030807 1425818.5 140.034195 58107.339844 160.052399 34147.320312 207.065308 31357.279297 291.149689 6392.359863 END IONS BEGIN IONS TITLE=CCMSLIB00013938610 PEPMASS=334.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carpropamid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20) INCHIAUX=RXDMAYSSBPYBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938610 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938610 SCANS=4829 44.012901 12248.379883 52.917801 11716.379883 53.038399 9258.629883 55.0541 10008.150391 69.069603 19910.599609 74.999397 13734.610352 77.038399 16233.730469 79.054001 79248.859375 81.057098 26104.800781 81.069603 56281.199219 89.014999 48951.648438 95.048897 57254.71875 96.080498 63259.71875 103.054001 825445.0625 104.056801 19370.099609 104.062401 16992.880859 105.044601 10196.290039 106.065002 13130.290039 110.059898 9135.929688 115.030701 14912.509766 124.0756 36022.429688 132.057297 48730.78125 139.030807 888892.0 140.034195 33340.21875 159.043793 15877.30957 177.054703 11070.360352 207.065399 9543.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013938611 PEPMASS=334.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carpropamid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20) INCHIAUX=RXDMAYSSBPYBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938611 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938611 SCANS=4830 44.012901 17476.830078 52.918701 14092.129883 53.038399 17265.550781 69.069702 13740.299805 74.999397 13961.070312 77.038399 53545.820312 79.054001 78807.171875 81.057098 33691.871094 81.069603 29347.529297 89.014999 27907.429688 91.0541 12220.839844 95.048897 156798.25 96.080597 36521.53125 102.046097 15996.80957 103.054001 1106612.875 104.056198 16819.349609 104.061897 54247.921875 105.044502 34297.878906 132.057404 14586.719727 139.030807 413048.59375 140.033997 12879.469727 159.044098 15654.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013938612 PEPMASS=334.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carpropamid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20) INCHIAUX=RXDMAYSSBPYBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938612 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938612 SCANS=4831 44.012901 18319.630859 51.0228 19348.310547 52.917 7641.370117 53.038399 20296.460938 74.999397 13998.719727 77.0383 113971.382812 78.046204 22198.390625 79.054001 57815.859375 80.049202 13625.469727 81.057098 29405.609375 81.069603 12375.929688 89.015099 12268.919922 91.0541 15022.980469 95.048897 342263.84375 96.052299 8076.470215 96.080597 15321.019531 102.046204 36161.769531 103.054001 1008076.0 104.061798 102427.023438 105.044502 75021.617188 110.059898 12834.209961 139.030807 139364.625 END IONS BEGIN IONS TITLE=CCMSLIB00013938613 PEPMASS=334.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Carpropamid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20) INCHIAUX=RXDMAYSSBPYBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938613 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938613 SCANS=4832 51.022701 45379.53125 77.0383 145556.34375 78.046204 40703.398438 79.054001 45087.148438 81.069603 25046.769531 95.048897 271338.46875 96.080597 29874.230469 102.046204 27397.169922 103.054001 628659.875 104.061798 53344.5 105.044502 63946.089844 139.030807 426846.46875 147.674698 24153.810547 147.696198 25589.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013938614 PEPMASS=219.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cymiazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=CSC1=NC1=C(C)C=C(C)C=C1 INCHI=InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3 INCHIAUX=YUAUPYJCVKNAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938614 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938614 SCANS=4833 40.419498 173.220001 40.790401 126.68 40.9547 171.039993 41.1134 147.550003 41.209801 140.119995 41.216499 134.389999 41.253101 150.5 41.366901 148.809998 41.378799 146.110001 41.517899 968.349976 41.611698 120.470001 41.7411 136.320007 41.938801 149.800003 41.992802 129.899994 42.026402 139.559998 42.030399 168.789993 42.056499 145.429993 42.108398 167.369995 42.2495 146.600006 42.294899 179.410004 42.426399 149.960007 42.447601 144.270004 42.730999 138.389999 42.842499 801.159973 42.945099 162.080002 42.965401 916.409973 43.0369 124.029999 43.091202 155.449997 43.243698 152.240005 43.300301 140.759995 43.327 158.220001 43.4118 553.289978 43.429298 844.099976 43.588299 166.860001 43.599602 126.360001 43.643501 144.130005 43.660599 133.679993 43.782501 156.850006 43.988098 573.409973 44.064899 161.789993 44.103401 164.279999 44.3778 152.059998 44.7542 145.639999 44.859699 149.699997 45.007801 155.559998 45.183498 142.009995 45.189499 277.130005 45.205601 161.479996 45.2351 140.119995 45.5793 144.550003 45.645599 147.720001 45.655499 146.339996 45.7449 168.649994 46.180099 152.679993 46.473598 417.640015 46.597301 144.529999 46.834999 147.710007 46.877998 151.669998 46.945801 154.580002 46.987099 193.300003 47.082401 140.869995 47.123798 153.720001 47.130299 125.989998 47.162399 144.369995 47.330101 155.850006 47.471699 160.289993 47.763802 153.809998 47.812401 133.809998 47.817799 156.979996 48.0765 163.889999 48.1824 142.059998 48.208698 153.050003 48.283798 138.210007 48.569199 135.889999 48.658401 129.649994 48.6702 144.25 48.685001 205.190002 49.023399 1055.130005 49.3102 167.360001 50.313999 163.649994 50.6357 146.610001 50.875 142.449997 50.971298 131.089996 50.983898 160.25 51.044201 158.240005 51.509701 152.949997 51.573601 172.5 51.683201 149.960007 51.685001 138.380005 51.9897 168.910004 52.135201 164.919998 52.301201 147.399994 52.330898 131.169998 52.6366 141.100006 52.707298 147.919998 52.751701 147.470001 52.765301 776.73999 52.917099 10684.200195 52.9179 5115.640137 52.9184 287.730011 52.9188 9333.169922 52.919601 6542.220215 52.9203 134.380005 53.180901 718.960022 53.2276 133.830002 53.3368 169.429993 53.7799 134.910004 53.896999 162.059998 54.000801 168.580002 54.313099 161.869995 54.502899 172.110001 54.604401 172.440002 54.785599 175.119995 55.4212 157.710007 55.657299 154.139999 55.7728 172.460007 55.856499 459.730011 55.861 145.839996 55.866699 168.470001 56.049301 1467.829956 56.364799 134.5 56.8293 142.600006 56.9981 135.160004 57.015999 154.490005 57.375198 133.160004 57.5019 155.880005 57.521099 146.009995 57.979599 136.75 58.164799 169.360001 58.1912 146.199997 58.209301 146.809998 58.7728 125.690002 58.841202 150.210007 58.854401 152.529999 58.930302 137.050003 59.2113 167.169998 59.297699 159.910004 59.7015 141.660004 59.954899 136.669998 59.955502 144.869995 60.493301 474.23999 60.787102 167.449997 60.842899 139.389999 60.899601 151.869995 61.188599 172.630005 61.267601 158.380005 61.327499 149.669998 61.573799 147.059998 61.759899 135.580002 61.883202 706.849976 63.0177 615.880005 63.386501 174.300003 63.492802 159.720001 64.135696 148.070007 64.403999 142.509995 64.425797 134.029999 64.451302 159.399994 64.540398 153.149994 64.601196 161.550003 64.654099 141.949997 64.7192 578.349976 65.026703 152.449997 65.1455 169.699997 65.4804 144.320007 65.598801 136.490005 65.674896 153.919998 65.7062 139.970001 65.809097 153.330002 66.291397 164.389999 66.375397 156.160004 66.387497 156.869995 66.6436 195.789993 66.836998 133.949997 66.870903 150.119995 66.8787 489.859985 67.5933 142.529999 67.605698 142.089996 67.836098 144.490005 68.110001 147.179993 68.648804 171.429993 68.689003 136.910004 69.111 144.830002 69.5485 157.710007 69.765099 133.470001 70.836502 151.100006 70.851799 154.380005 71.082703 160.720001 71.227303 140.610001 71.486 634.090027 71.999298 143.529999 72.301903 153.25 72.414703 169.75 72.606903 164.089996 73.238098 140.179993 73.430603 309.109985 73.7295 164.440002 74.015297 143.649994 74.1772 140.740005 74.2985 135.75 74.360802 163.490005 75.127899 145.880005 75.439301 147.910004 75.6884 140.619995 75.720901 142.149994 75.904404 150.350006 75.952103 164.139999 76.699799 320.470001 77.419502 157.880005 77.4897 137.860001 77.743202 140.080002 77.796799 142.490005 77.982101 167.259995 78.044296 155.830002 78.811302 171.169998 78.945702 135.360001 79.748199 164.509995 80.117996 165.649994 80.370903 144.279999 80.744598 146.919998 80.780602 148.300003 81.074997 136.199997 81.313904 158.539993 81.340797 158.770004 81.565598 163.449997 81.871498 186.520004 82.518204 149.889999 82.721001 149.059998 82.944504 357.600006 83.330002 557.919983 83.334198 147.860001 83.426598 135.100006 83.488701 138.899994 84.074501 146.619995 84.223701 145.029999 84.329697 172.5 84.4711 211.929993 85.085098 140.550003 85.137299 135.699997 85.2883 158.850006 85.884598 159.399994 86.556801 146.080002 87.189102 152.149994 87.297798 756.570007 87.566299 160.710007 87.735397 147.589996 88.021202 16324.950195 88.046501 146.919998 88.383003 177.289993 88.584198 152.149994 88.6092 130.009995 89.2351 137.059998 89.449203 160.369995 90.397102 168.440002 90.702003 153.800003 90.967201 144.690002 91.676498 160.070007 91.979599 146.479996 92.608299 157.960007 93.0952 142.369995 93.379501 160.610001 93.705902 149.830002 93.966499 150.25 94.118202 606.25 94.234398 155.270004 94.821701 166.350006 95.048798 147.970001 95.131401 161.570007 95.497398 648.650024 96.874001 178.039993 97.667 145.520004 98.527 150.309998 98.634201 145.389999 98.702797 160.820007 98.985001 137.759995 99.304497 169.380005 99.672798 138.789993 100.021202 24291.470703 100.167603 148.160004 101.079903 150.050003 101.411697 141.759995 101.646797 146.080002 101.653099 158.619995 102.793297 155.520004 102.808098 186.630005 103.009499 140.979996 103.068802 143.539993 103.764503 138.970001 105.020798 142.889999 105.07 7630.450195 105.145103 606.440002 106.375298 170.600006 109.806198 147.729996 109.818497 135.610001 110.907204 713.809998 111.057899 567.809998 111.548599 158.740005 111.902603 146.860001 112.215103 148.889999 112.275398 162.210007 112.905701 1134.530029 112.991898 171.149994 113.357399 729.710022 114.167397 146.940002 114.411797 142.190002 114.510002 165.740005 114.681297 143.229996 114.823196 793.289978 115.104599 139.550003 116.230598 140.089996 116.270302 151.539993 117.1474 157.080002 117.409401 158.809998 117.4842 148.860001 117.640404 166.199997 117.844299 578.619995 118.156197 161.080002 118.723396 167.490005 118.781601 184.830002 119.084999 168.100006 120.080902 9420.490234 122.624001 152.559998 123.013397 136.470001 123.558296 143.929993 125.729301 783.48999 127.276001 909.01001 127.410004 159.320007 127.651802 150.330002 127.8881 152.169998 130.065506 878.22998 130.289398 185.300003 130.652298 678.909973 131.072495 2592.409912 131.205795 143.770004 131.257202 144.720001 131.501297 149.119995 131.977707 147.610001 132.080795 1304.890015 133.552704 162.75 134.889404 169.740005 136.351807 189.970001 136.509201 161.479996 137.440201 153.419998 137.951797 156.960007 137.987106 183.160004 138.640106 160.630005 138.707001 731.179993 138.8974 170.669998 140.133896 173.759995 141.000305 315.980011 142.136002 168.720001 142.139206 145.369995 142.601501 161.270004 142.923096 143.330002 143.073105 2002.709961 143.083099 151.630005 143.228302 656.650024 143.240906 631.580017 144.039597 163.509995 144.080597 10553.05957 144.114304 182.860001 144.691605 149.210007 145.311493 177.830002 146.5578 157.899994 146.771393 166.520004 148.294098 164.949997 148.410904 156.970001 148.597 148.679993 148.765396 154.960007 149.826294 157.710007 150.165497 502.980011 150.258301 144.020004 150.336899 156.770004 150.654495 149.529999 151.046204 148.690002 151.326904 174.070007 152.113403 157.899994 152.738907 144.839996 154.214798 156.130005 154.660797 175.110001 154.680893 143.649994 154.865402 329.429993 155.919296 141.710007 157.877304 168.899994 158.442307 151.990005 159.179398 150.429993 159.283096 159.669998 159.797699 140.009995 160.557907 149.399994 160.562103 145.350006 161.688202 153.610001 161.742599 181.169998 162.355896 222.990005 162.957108 170.910004 163.447601 153.850006 164.053101 2409.23999 164.192398 724.460022 164.822296 708.150024 165.266098 140.0 166.988297 148.770004 168.245193 197.699997 168.373001 151.0 170.128494 592.039978 170.581497 147.240005 171.0914 20403.480469 171.677994 260.98999 173.568893 185.899994 174.759506 140.710007 175.085602 150.779999 176.012695 166.839996 177.060303 4562.620117 179.614807 150.360001 180.587799 160.330002 183.525604 150.270004 183.838898 158.199997 186.115494 2703.02002 186.778 151.770004 186.990997 162.380005 187.044998 1806.52002 188.052902 2424.070068 188.651596 167.809998 188.657593 160.600006 188.928894 136.050003 189.049896 239.770004 189.5383 158.039993 189.980499 163.570007 190.194794 763.929993 190.7686 144.899994 191.122803 192.289993 191.651093 168.699997 191.680496 165.160004 191.705307 994.0 192.005295 152.990005 192.1819 642.530029 194.381302 164.179993 195.5495 641.429993 195.910095 177.410004 197.002899 178.070007 197.817596 181.419998 199.124893 170.5 199.1651 170.160004 201.143997 138.220001 201.420502 137.720001 202.112793 152.520004 202.4272 154.990005 203.063507 6894.080078 203.225906 181.789993 203.6698 170.990005 204.071503 58717.410156 205.076096 218.050003 205.357101 718.609985 206.675095 181.729996 207.039093 163.330002 207.795898 151.589996 211.609894 174.0 211.642899 218.520004 212.360992 156.820007 213.522202 156.679993 213.551102 180.020004 213.759796 139.529999 213.889603 155.740005 218.085205 3028.560059 218.291504 4818.629883 218.561203 153.809998 219.067703 12565.740234 219.095001 9638808.0 219.116592 1316.319946 219.9048 6222.859863 220.070007 158.880005 220.0979 444375.3125 220.122803 445.540009 220.735992 177.25 224.994202 742.640015 226.026596 654.299988 226.171707 161.869995 227.437302 151.669998 228.534302 177.929993 229.858093 153.869995 END IONS BEGIN IONS TITLE=CCMSLIB00013938615 PEPMASS=219.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cymiazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=CSC1=NC1=C(C)C=C(C)C=C1 INCHI=InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3 INCHIAUX=YUAUPYJCVKNAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938615 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938615 SCANS=4834 88.0214 177620.203125 100.0214 234724.09375 105.069801 116388.828125 120.080704 118293.351562 131.072906 59126.789062 132.080704 39781.660156 143.072906 70160.039062 144.080704 134932.3125 164.052795 52755.390625 171.091599 271529.875 177.060593 72932.09375 186.115097 41686.308594 187.044998 55316.328125 188.052704 47643.601562 203.063705 63228.179688 204.071503 296158.09375 219.095093 4414308.5 220.098007 200662.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013938616 PEPMASS=219.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cymiazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=CSC1=NC1=C(C)C=C(C)C=C1 INCHI=InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3 INCHIAUX=YUAUPYJCVKNAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938616 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938616 SCANS=4835 44.0494 41762.621094 56.0494 53778.828125 72.998001 35720.601562 79.054199 32312.039062 88.0215 270640.5 100.0215 477148.0625 105.069801 523638.21875 117.057297 41559.058594 120.080803 470755.5625 130.065201 112187.46875 131.072998 259278.5 132.080704 83809.570312 143.072998 261441.109375 144.080795 567244.25 145.087906 45126.160156 156.068298 38020.070312 163.045105 96465.382812 164.052795 95960.226562 171.091705 786431.4375 177.060806 149128.90625 186.115295 47744.011719 187.045105 103844.09375 188.052795 128046.851562 189.048294 117969.328125 203.063904 180868.40625 204.071594 261369.296875 219.0952 1319862.875 220.098206 60594.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013938617 PEPMASS=219.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cymiazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=CSC1=NC1=C(C)C=C(C)C=C1 INCHI=InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3 INCHIAUX=YUAUPYJCVKNAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938617 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938617 SCANS=4836 44.0494 63719.46875 58.9949 63632.238281 77.038597 47710.96875 79.054199 135343.328125 86.005798 55420.390625 88.0215 132089.625 91.054199 102206.71875 93.069801 79090.148438 95.049103 115198.171875 100.0215 392389.375 103.054199 131889.34375 105.069901 724810.5625 117.057297 81333.953125 120.080803 607568.8125 130.065201 301803.65625 131.072998 356342.3125 132.080597 69362.460938 142.065201 55054.910156 143.072998 266737.15625 144.080795 903291.6875 154.065201 53311.488281 156.068298 174994.25 162.037292 74954.960938 163.045105 79865.609375 164.052795 43918.988281 171.091705 623364.6875 177.060699 70335.867188 187.045105 52365.371094 188.052902 101743.6875 189.048203 134060.265625 203.063797 178223.09375 204.071304 61401.351562 219.0952 165396.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013938618 PEPMASS=219.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cymiazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=CSC1=NC1=C(C)C=C(C)C=C1 INCHI=InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3 INCHIAUX=YUAUPYJCVKNAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938618 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938618 SCANS=4837 44.0494 65080.839844 44.979301 48064.058594 58.9949 108753.453125 72.002701 52940.679688 77.038498 131242.140625 79.0541 239379.703125 86.005798 87127.5625 88.0215 43257.5 91.054199 206364.15625 93.069801 90604.921875 95.049103 315892.0 100.0215 248189.453125 103.054199 240403.15625 105.044701 62229.699219 105.069801 554286.5 115.054199 43550.601562 117.057297 99234.203125 117.069801 31012.429688 118.065102 64934.269531 119.072899 30156.429688 120.080803 390361.34375 130.065201 528497.875 131.072906 248425.1875 132.080597 58698.28125 142.065201 107760.398438 143.072998 162494.125 144.080795 857962.3125 145.076004 42794.730469 154.065201 45269.75 156.068298 288057.3125 162.037292 95750.84375 163.044998 32931.921875 171.091705 248437.484375 173.029404 45316.269531 188.053207 40534.148438 189.048203 79789.601562 203.063797 97382.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938619 PEPMASS=219.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cymiazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=CSC1=NC1=C(C)C=C(C)C=C1 INCHI=InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3 INCHIAUX=YUAUPYJCVKNAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938619 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938619 SCANS=4838 44.049301 97795.75 44.979198 103062.523438 51.0228 105038.039062 58.994801 251847.78125 65.038399 77464.976562 70.994797 68273.570312 72.002602 109405.367188 77.038399 427720.65625 79.054001 483207.8125 86.005699 220256.875 91.054001 512871.875 93.069702 111132.34375 95.049004 953427.9375 100.0214 254466.203125 103.0541 509334.03125 105.044601 198111.703125 105.069702 547697.375 115.0541 191458.90625 116.0494 83636.671875 117.057198 217192.875 117.069702 78887.382812 118.065002 174139.859375 120.080704 310859.0 129.057205 108968.359375 130.065094 1210614.875 131.072693 234064.734375 132.080597 81385.40625 142.065094 219634.484375 143.072906 296416.71875 144.080704 1131649.75 145.076096 99194.75 155.060394 66173.3125 156.068207 500756.15625 162.037292 132114.71875 171.091705 119841.5 173.029404 110984.976562 END IONS BEGIN IONS TITLE=CCMSLIB00013938620 PEPMASS=219.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cymiazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=CSC1=NC1=C(C)C=C(C)C=C1 INCHI=InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3 INCHIAUX=YUAUPYJCVKNAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938620 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938620 SCANS=4839 44.0494 70780.648438 44.979301 109381.21875 51.0228 395025.65625 57.987099 72507.59375 58.9949 203803.9375 65.038498 142306.234375 70.994904 76635.398438 72.002701 58705.648438 77.038399 430153.15625 79.0541 260333.703125 86.005798 168860.6875 88.0214 77705.1875 89.038498 113807.828125 91.0541 389067.25 93.069801 74335.148438 95.049004 763459.375 100.0214 295889.40625 102.046303 68437.78125 103.0541 333665.5 105.044601 158293.265625 105.069801 558829.1875 115.0541 185779.34375 116.0494 55730.691406 117.057198 164223.09375 118.065002 97132.390625 120.080704 425187.21875 129.057205 70275.03125 130.065094 684662.0 131.0728 263666.71875 132.080597 61858.269531 142.065094 130953.546875 143.072906 283743.28125 144.080704 836641.25 156.0681 257410.34375 162.037201 81166.570312 171.091599 396563.03125 188.052902 61845.769531 189.048096 96483.328125 203.063705 124266.546875 219.095093 88050.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013938621 PEPMASS=385.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diafenthiuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC(OC2=CC=CC=C2)=CC(C(C)C)=C1NC(=S)NC(C)(C)C INCHI=InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) INCHIAUX=WOWBFOBYOAGEEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938621 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938621 SCANS=4840 45.033401 18827.519531 52.918301 26352.109375 73.028198 155088.46875 87.043602 12700.370117 89.059601 54563.578125 133.0858 55417.449219 155.034195 14333.370117 173.043198 12044.410156 177.112396 19516.849609 205.1082 15983.80957 END IONS BEGIN IONS TITLE=CCMSLIB00013938622 PEPMASS=385.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diafenthiuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC(OC2=CC=CC=C2)=CC(C(C)C)=C1NC(=S)NC(C)(C)C INCHI=InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) INCHIAUX=WOWBFOBYOAGEEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938622 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938622 SCANS=4841 45.033298 45769.199219 52.9174 21409.259766 73.028198 207727.6875 89.059402 54392.898438 133.085693 23535.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013938623 PEPMASS=385.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diafenthiuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC(OC2=CC=CC=C2)=CC(C(C)C)=C1NC(=S)NC(C)(C)C INCHI=InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) INCHIAUX=WOWBFOBYOAGEEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938623 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938623 SCANS=4842 45.033298 50730.550781 52.9188 26251.009766 73.023804 14634.530273 73.028198 238254.46875 89.059402 32683.580078 197.994202 12708.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013938624 PEPMASS=385.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diafenthiuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC(OC2=CC=CC=C2)=CC(C(C)C)=C1NC(=S)NC(C)(C)C INCHI=InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) INCHIAUX=WOWBFOBYOAGEEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938624 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938624 SCANS=4843 45.033298 73559.273438 52.916901 21161.199219 52.919399 17488.839844 73.028198 209357.796875 89.059402 13285.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013938625 PEPMASS=385.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diafenthiuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC(OC2=CC=CC=C2)=CC(C(C)C)=C1NC(=S)NC(C)(C)C INCHI=InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) INCHIAUX=WOWBFOBYOAGEEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938625 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938625 SCANS=4844 45.033298 74420.046875 52.917801 26980.720703 73.028198 186723.625 196.607895 11698.780273 END IONS BEGIN IONS TITLE=CCMSLIB00013938626 PEPMASS=385.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diafenthiuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC(OC2=CC=CC=C2)=CC(C(C)C)=C1NC(=S)NC(C)(C)C INCHI=InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) INCHIAUX=WOWBFOBYOAGEEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938626 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938626 SCANS=4845 45.033298 92150.773438 52.918999 21783.349609 73.028198 139811.140625 171.351898 10994.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938627 PEPMASS=385.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diafenthiuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC(OC2=CC=CC=C2)=CC(C(C)C)=C1NC(=S)NC(C)(C)C INCHI=InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) INCHIAUX=WOWBFOBYOAGEEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938627 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938627 SCANS=4846 73.028198 129504.023438 92.142197 10025.080078 147.662506 13665.200195 147.672699 29080.980469 147.694794 33452.660156 147.704895 22094.839844 178.155502 10961.030273 END IONS BEGIN IONS TITLE=CCMSLIB00013938628 PEPMASS=238.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicrotophos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(C)=C\C(=O)N(C)C INCHI=InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ INCHIAUX=VEENJGZXVHKXNB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938628 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938628 SCANS=4847 44.049301 91414.921875 46.064899 55009.070312 58.064899 36893.390625 67.017601 186112.71875 70.064903 105811.640625 72.044098 2047092.125 73.047501 22030.330078 84.080498 40807.269531 112.0755 6276488.5 113.078796 157217.09375 127.015297 4198068.0 128.018707 33245.078125 193.026001 790784.375 194.029495 18357.060547 196.0159 21823.960938 238.083694 32657.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013938629 PEPMASS=238.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicrotophos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(C)=C\C(=O)N(C)C INCHI=InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ INCHIAUX=VEENJGZXVHKXNB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938629 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938629 SCANS=4848 42.033699 17370.859375 44.049301 224753.953125 46.064999 106331.351562 55.0177 34989.410156 55.0541 19938.849609 58.028599 20034.970703 58.064999 64623.128906 67.017601 543202.5625 69.033302 23771.779297 70.064903 295599.28125 72.044197 3947843.5 73.0476 51459.53125 81.033302 28535.349609 84.080597 99704.078125 110.059998 26576.419922 112.0756 3036777.5 112.999702 17706.660156 113.079002 71702.796875 127.015404 4215135.0 128.018906 32770.898438 193.026093 19342.429688 196.016006 26420.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013938630 PEPMASS=238.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicrotophos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(C)=C\C(=O)N(C)C INCHI=InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ INCHIAUX=VEENJGZXVHKXNB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938630 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938630 SCANS=4849 42.033699 37691.011719 43.0177 34773.300781 44.049301 200524.875 46.064999 124108.09375 55.0177 44413.910156 55.0415 46242.628906 55.0541 22659.859375 56.012901 19832.210938 58.028599 28699.060547 58.064899 51885.589844 67.017601 886924.375 69.033302 36966.570312 70.065002 391190.625 72.044197 4640271.0 73.0476 59915.570312 81.033302 19338.080078 84.080597 105461.25 110.059898 23692.789062 112.0756 1057884.375 112.999702 117053.046875 113.079002 23473.0 127.015404 3504269.5 128.018906 29580.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013938631 PEPMASS=238.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicrotophos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(C)=C\C(=O)N(C)C INCHI=InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ INCHIAUX=VEENJGZXVHKXNB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938631 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938631 SCANS=4850 42.033699 58064.46875 43.0177 54125.921875 44.049301 167028.921875 46.064999 106361.039062 53.038399 15751.799805 55.0177 45116.648438 55.0415 95711.226562 55.0541 19317.339844 56.012901 43133.449219 58.028599 32253.289062 58.064999 35956.511719 67.017601 1029297.4375 68.021004 15833.179688 69.033302 30668.369141 70.064903 350587.03125 72.044197 4638457.5 73.047501 59375.121094 78.994102 49044.519531 84.080597 74141.257812 110.059898 14999.400391 112.0756 302469.21875 112.999702 314592.1875 125.015198 16503.519531 127.015404 2597589.0 128.018906 20962.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013938632 PEPMASS=238.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicrotophos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(C)=C\C(=O)N(C)C INCHI=InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ INCHIAUX=VEENJGZXVHKXNB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938632 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938632 SCANS=4851 42.033699 76793.007812 43.0177 70544.75 44.049301 164310.90625 46.064999 80723.40625 55.0177 37388.929688 55.0415 159681.71875 56.012901 90350.578125 58.028599 31961.599609 58.064899 24578.689453 67.017601 1011312.75 70.065002 257311.796875 72.044197 4122966.5 73.047501 53692.421875 78.994102 113296.671875 84.080597 42454.46875 112.0756 75530.820312 112.999702 479956.15625 127.015404 1641719.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938633 PEPMASS=238.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicrotophos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(C)=C\C(=O)N(C)C INCHI=InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ INCHIAUX=VEENJGZXVHKXNB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938633 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938633 SCANS=4852 42.033699 90904.203125 43.0177 78929.5 44.049301 165352.6875 46.064999 60065.289062 55.0415 212487.59375 56.012901 148182.5625 58.028599 32040.300781 67.017601 875628.0625 70.064903 152216.78125 72.044197 3264233.5 73.047501 40054.570312 78.994102 147190.53125 112.999702 469844.0 127.015404 878613.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013938634 PEPMASS=238.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dicrotophos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(C)=C\C(=O)N(C)C INCHI=InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ INCHIAUX=VEENJGZXVHKXNB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938634 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938634 SCANS=4853 43.0177 55280.421875 44.049301 116924.429688 46.064999 57544.480469 55.0415 149372.75 56.012901 114797.046875 67.017601 685361.625 70.064903 167288.765625 72.044197 2682109.0 78.994102 67198.773438 112.0756 114016.507812 112.999702 270739.59375 127.015404 1225211.125 END IONS BEGIN IONS TITLE=CCMSLIB00013938635 PEPMASS=229.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metoxuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) INCHIAUX=DSRNRYQBBJQVCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938635 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938635 SCANS=4854 44.049301 3710.120117 46.064899 1511832.125 46.067299 71739.578125 46.068401 26059.609375 47.068298 11545.889648 52.917301 8879.830078 52.9184 16659.199219 52.919399 5081.290039 72.043999 3893172.5 73.047401 43703.019531 116.070503 3023.590088 122.059601 7383.839844 140.016403 26288.570312 149.046997 5131.660156 156.020798 93532.867188 184.015793 44661.71875 194.104706 9955.780273 229.073807 2176067.25 230.076904 85824.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013938636 PEPMASS=229.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metoxuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) INCHIAUX=DSRNRYQBBJQVCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938636 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938636 SCANS=4855 42.033798 3669.370117 44.049301 11745.209961 46.064999 1397419.625 46.067299 41813.019531 47.068298 9091.219727 52.917801 6617.839844 52.918999 4502.149902 56.012901 10644.129883 72.044197 3843905.25 73.041298 3477.030029 73.047501 46440.660156 106.028702 3730.590088 122.059998 20752.849609 140.016296 27195.099609 149.047104 38947.890625 156.021103 317000.90625 157.024704 6712.939941 184.016006 24113.679688 194.104996 4339.819824 229.074203 59180.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013938637 PEPMASS=229.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metoxuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) INCHIAUX=DSRNRYQBBJQVCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938637 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938637 SCANS=4856 42.033699 9204.860352 44.049301 26493.869141 46.064899 1131416.125 46.067299 44501.910156 47.061901 907.47998 47.068298 7712.580078 52.9174 6201.569824 52.9184 10440.25 52.9193 5088.0 56.012901 25372.929688 71.892601 2768.540039 72.044098 3858366.0 72.196404 2193.360107 73.0411 3823.790039 73.047501 47536.730469 78.033699 4382.279785 80.012901 12216.780273 95.049103 3335.959961 96.044601 909.719971 106.028603 60557.359375 106.036797 1368.180054 122.059898 25655.619141 129.010101 4017.879883 134.023697 3209.449951 140.016495 19995.699219 149.047104 51708.238281 156.021103 431983.125 157.024597 9627.839844 184.016098 7034.970215 END IONS BEGIN IONS TITLE=CCMSLIB00013938638 PEPMASS=229.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metoxuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) INCHIAUX=DSRNRYQBBJQVCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938638 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938638 SCANS=4857 42.0336 14919.129883 43.041401 472.170013 44.049301 45762.03125 45.987301 554.119995 46.062901 438.470001 46.064899 893270.9375 46.067299 35528.421875 46.068501 3493.689941 47.068298 5613.319824 51.022701 4054.47998 52.018101 2908.610107 52.9175 9924.669922 52.918499 7850.779785 52.9193 5232.810059 56.012901 55029.488281 65.0382 460.119995 71.892601 4131.129883 72.040199 1176.650024 72.044098 3570964.0 72.196404 3192.040039 73.041199 3517.080078 73.047501 42055.800781 77.0383 580.780029 78.0336 31742.810547 79.017601 9370.919922 80.008102 707.359985 80.012802 72137.257812 93.533699 448.480011 95.049004 11713.169922 96.044296 5425.680176 106.028603 179035.5625 106.036903 1100.26001 107.031898 1810.810059 120.044403 1037.410034 121.0522 1989.829956 122.059898 20097.449219 125.986397 1199.380005 129.010101 11218.780273 134.023605 17703.509766 140.016495 5238.129883 149.047104 31642.689453 156.020996 285578.625 157.024704 6046.629883 184.014893 648.640015 END IONS BEGIN IONS TITLE=CCMSLIB00013938639 PEPMASS=229.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metoxuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) INCHIAUX=DSRNRYQBBJQVCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938639 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938639 SCANS=4858 42.033699 27013.990234 44.049301 70423.65625 46.064899 740358.125 46.067299 24701.669922 47.068298 4570.640137 51.022701 20192.570312 52.018002 15959.589844 52.916599 2997.110107 52.917801 9660.570312 52.918999 11021.450195 56.012901 102216.507812 65.0383 3512.689941 71.892502 3547.449951 72.044098 3018017.75 72.196503 2952.330078 73.041298 3167.719971 73.047501 34429.121094 78.0336 70234.640625 79.017601 25342.509766 80.012802 166204.828125 95.048897 18475.009766 96.044197 10611.049805 106.028603 191991.015625 107.031799 2362.429932 121.052101 2384.77002 122.059898 10193.889648 125.986702 5285.279785 129.010101 13880.650391 134.023499 24389.779297 149.047104 10350.469727 156.020996 101264.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013938640 PEPMASS=229.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metoxuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1 INCHI=InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) INCHIAUX=DSRNRYQBBJQVCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938640 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938640 SCANS=4859 42.033699 36491.179688 44.049301 80104.039062 46.064899 583180.9375 46.067299 18800.380859 51.022701 46253.488281 52.018002 44383.980469 52.918301 15843.629883 56.012901 149879.65625 65.038399 5480.299805 72.044098 2297283.75 73.047501 25591.130859 78.0336 87328.21875 79.017601 34432.21875 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63.022701 10044.919922 72.044098 1971152.75 73.047401 21855.529297 78.0336 45707.449219 79.017601 16861.390625 80.012802 105851.96875 95.048897 9155.410156 106.028503 94308.359375 122.059898 7769.799805 134.023605 10085.400391 147.666504 22639.849609 147.676498 23775.710938 147.697296 27510.609375 147.707001 19039.589844 149.047104 11027.94043 156.020996 108682.523438 END IONS BEGIN IONS TITLE=CCMSLIB00013938642 PEPMASS=174.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyroquilon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC2=C3N1CCC3=CC=C2 INCHI=InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2 INCHIAUX=XRJLAOUDSILTFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938642 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938642 SCANS=4861 132.080704 250609.046875 146.038101 76697.71875 174.033096 175132.796875 174.091293 8735755.0 175.094498 251953.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013938643 PEPMASS=174.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyroquilon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1CCC2=C3N1CCC3=CC=C2 INCHI=InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2 INCHIAUX=XRJLAOUDSILTFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938643 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938643 SCANS=4862 117.057098 121783.1875 120.080597 83994.976562 132.080704 1751531.625 146.096405 120038.8125 156.080795 76989.65625 174.0914 4617910.5 175.094604 134864.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013938644 PEPMASS=174.091 CHARGE=1 MSLEVEL=2 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211299.375 90.046204 555433.3125 91.054001 172528.375 95.049004 281823.53125 103.0541 195812.046875 105.044601 59040.339844 105.069702 251816.59375 115.0541 78085.539062 117.057198 2091313.625 118.064598 110939.210938 128.061996 177718.734375 130.065094 426480.4375 131.0728 76445.953125 132.080704 123472.671875 144.080704 40410.371094 154.065094 47308.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013938649 PEPMASS=282.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodemorph_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CN(CC(C)O1)C1CCCCCCCCCCC1 INCHI=InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 INCHIAUX=JMXKCYUTURMERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938649 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114.205902 545.409973 116.098503 376.880005 116.106598 1458714.25 117.102699 464.200012 117.110001 31788.199219 120.114799 617.880005 121.100998 2436.050049 123.1166 1138.959961 125.009399 739.830017 125.095901 1500.76001 125.132004 2418.790039 128.106796 2002.5 130.037094 610.429993 133.0858 4314.200195 134.298203 683.969971 135.116806 5379.779785 137.099106 812.23999 137.132294 854.909973 139.111694 582.909973 141.915695 694.119995 142.122604 1294.839966 147.781998 838.659973 149.132401 3377.820068 151.147903 506.980011 153.127502 558.26001 156.138504 608.700012 163.148102 1652.930054 165.163406 390.839996 167.143204 400.130005 169.668198 702.809998 170.1539 525.01001 177.164093 982.650024 189.296799 671.359985 191.180893 860.900024 200.200607 863.840027 247.242004 5884.839844 249.749207 743.570007 250.177505 2246.689941 265.252808 4434.359863 282.17041 3094.649902 282.223297 1160.130005 282.279114 3488595.25 283.282104 310559.375 283.311615 1363.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938650 PEPMASS=282.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodemorph_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CN(CC(C)O1)C1CCCCCCCCCCC1 INCHI=InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 INCHIAUX=JMXKCYUTURMERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938650 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938650 SCANS=4869 41.038399 20987.0 42.033699 1794.589966 43.0177 772.22998 43.054001 12197.150391 45.033298 9531.790039 52.916199 1376.52002 52.917599 7340.120117 52.919399 6234.060059 55.053902 114584.75 55.057098 3043.870117 56.049198 9227.480469 56.0574 608.140015 57.069599 42015.160156 58.064899 6718.310059 67.053902 5982.660156 69.069504 226570.3125 69.074097 1960.699951 70.064796 8315.269531 70.072899 3656.52002 71.085197 21856.560547 74.059799 2112.100098 79.0541 2193.409912 81.069603 20041.349609 83.085197 184614.484375 83.091003 1939.48999 84.088501 3466.830078 85.1008 24805.710938 86.059799 1087.709961 89.059502 6006.75 93.069702 3288.860107 95.085197 14309.080078 97.064697 2645.689941 97.1008 234414.796875 98.0961 774544.3125 98.103302 24771.679688 99.099403 17560.789062 100.0755 3224.649902 107.085403 2629.129883 109.1008 13627.469727 111.080101 2315.199951 111.116501 88938.476562 112.120003 2257.840088 114.091103 10934.299805 115.796204 1787.5 116.106697 2919966.75 116.418602 1906.75 117.110001 76826.507812 121.100998 3479.350098 123.1166 813.76001 125.096001 803.75 125.132202 6043.169922 128.106995 1102.219971 135.116699 3692.439941 139.111496 589.52002 149.132202 1460.819946 200.201004 2119.219971 282.279297 394379.6875 283.282501 36379.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938651 PEPMASS=282.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodemorph_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CN(CC(C)O1)C1CCCCCCCCCCC1 INCHI=InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 INCHIAUX=JMXKCYUTURMERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938651 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938651 SCANS=4870 41.038502 61267.558594 42.033699 10901.80957 43.0541 31612.630859 45.033298 10282.290039 52.917599 16892.349609 52.9193 9357.969727 53.038502 3683.280029 55.054001 337661.90625 56.049301 42549.609375 56.0574 4698.310059 57.069698 59215.039062 58.064999 19804.669922 59.049 3588.409912 67.054001 12328.580078 69.069702 378240.09375 70.064903 38115.820312 70.072998 7415.700195 71.085297 17396.839844 74.059898 4736.740234 79.054001 10790.660156 81.069702 48758.691406 83.085297 213451.453125 84.088699 4444.450195 85.100998 12421.360352 93.069603 3628.5 95.085297 17738.630859 96.080597 4794.560059 97.100998 171132.640625 98.096298 1545623.25 99.099602 39283.121094 109.101097 14524.05957 111.116699 32342.609375 114.091202 5385.859863 116.106903 1542741.0 117.110298 41235.691406 282.279602 12645.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013938652 PEPMASS=282.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodemorph_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CN(CC(C)O1)C1CCCCCCCCCCC1 INCHI=InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 INCHIAUX=JMXKCYUTURMERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938652 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938652 SCANS=4871 41.038399 126237.476562 42.033699 23619.080078 43.0541 47201.378906 44.049301 5778.149902 45.033298 10794.519531 52.917198 9180.660156 52.9188 16842.189453 53.038399 7404.140137 55.054001 513111.6875 56.049301 90047.851562 56.0574 8562.490234 57.069698 56662.460938 58.064899 35018.871094 59.049 8437.169922 67.054001 18445.009766 69.069702 358190.1875 70.064903 75687.367188 70.072899 7055.169922 71.085297 9993.049805 79.054001 25270.949219 81.069702 71076.34375 83.085297 132468.484375 95.085403 16025.879883 96.080597 7671.330078 97.100998 60204.25 98.096298 1377871.0 99.099602 34963.421875 109.101097 10037.700195 116.106903 503041.5625 117.110298 12871.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013938653 PEPMASS=282.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodemorph_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CN(CC(C)O1)C1CCCCCCCCCCC1 INCHI=InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 INCHIAUX=JMXKCYUTURMERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938653 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938653 SCANS=4872 41.038399 196989.375 41.040401 6491.930176 42.033699 36258.53125 43.0541 55487.980469 44.049301 6955.069824 45.033298 9470.719727 52.9174 11031.730469 52.918999 11974.419922 53.038399 11396.730469 55.054001 589931.9375 56.049301 110955.898438 56.0574 9965.459961 57.069698 46630.820312 58.064899 43880.019531 59.048901 11272.160156 67.054001 24059.619141 68.049301 7459.859863 69.069603 265332.75 70.064903 87969.859375 70.0728 5303.209961 71.085297 5021.600098 79.054001 34125.761719 81.069702 65383.539062 83.0728 5426.470215 83.085297 64836.699219 95.085403 10759.509766 96.080597 7401.109863 97.100998 14838.780273 98.096199 787820.6875 99.099602 20325.119141 109.100998 5152.140137 116.106796 131343.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013938654 PEPMASS=282.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodemorph_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CN(CC(C)O1)C1CCCCCCCCCCC1 INCHI=InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 INCHIAUX=JMXKCYUTURMERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938654 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938654 SCANS=4873 40.0261 2801.100098 41.038399 279240.1875 41.040401 9893.370117 41.041401 362.73999 42.0336 48662.609375 42.035702 1192.589966 42.041801 3522.030029 43.0177 1898.130005 43.0415 967.169983 43.0541 59569.941406 44.012901 2862.110107 44.049301 6391.439941 45.033298 8521.230469 52.917599 16603.980469 52.919201 10401.55957 53.002102 4099.839844 53.013302 521.429993 53.038399 19771.710938 54.033699 1805.72998 55.0177 4403.919922 55.051498 496.540009 55.054001 636395.75 56.0466 523.700012 56.049301 110194.820312 56.052299 2270.469971 56.0574 10807.969727 57.0527 739.26001 57.057098 2761.080078 57.066898 405.940002 57.069698 36899.949219 57.072899 446.0 58.061901 356.089996 58.064899 50976.179688 59.048901 14847.610352 65.038498 1385.630005 67.054001 27602.169922 68.049301 17584.710938 69.069603 184823.84375 70.061096 373.049988 70.064903 82323.5 70.069199 1078.290039 70.0728 2963.47998 71.068298 438.420013 71.085297 1843.319946 72.044098 290.380005 74.059898 1632.699951 77.038399 294.940002 79.054001 38630.75 80.057503 402.299988 81.057503 302.98999 81.069603 48025.441406 82.064903 5690.129883 82.073196 426.609985 83.072701 6904.810059 83.085297 28742.849609 91.0541 1693.540039 93.069901 627.059998 95.048897 2188.939941 95.085297 7447.950195 96.080597 5425.799805 97.100998 3464.810059 98.096199 371619.15625 98.1036 690.869995 99.099602 9588.950195 109.100998 1634.719971 116.098 262.769989 116.106796 29872.179688 154.575195 257.829987 154.660995 519.609985 154.675201 520.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013938655 PEPMASS=282.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dodemorph_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CN(CC(C)O1)C1CCCCCCCCCCC1 INCHI=InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 INCHIAUX=JMXKCYUTURMERF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938655 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938655 SCANS=4874 53.038399 17002.330078 54.033699 6741.410156 55.054001 437971.78125 56.049301 71048.070312 56.0574 6702.919922 57.069698 33020.660156 58.064899 33262.871094 59.048901 8653.730469 67.054001 19713.080078 68.049301 20637.019531 69.069603 210483.296875 70.064903 56514.578125 79.054001 23238.800781 81.069603 44389.589844 82.064903 6256.899902 83.085297 72585.9375 95.085297 8522.219727 97.100998 35118.269531 98.096199 763684.8125 99.099602 19752.470703 116.106796 303501.5625 117.110298 7403.830078 147.664795 17453.669922 147.675507 27905.050781 147.699097 31570.660156 147.710007 12542.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938656 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmedipham_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NC1=CC(OC(=O)NC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) INCHIAUX=WZJZMXBKUWKXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938656 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938656 SCANS=4875 136.0392 1300301.0 137.042603 41264.351562 154.049698 270112.21875 160.973206 52308.21875 168.065506 496415.90625 182.0811 334414.375 232.000595 42949.238281 232.994293 156235.515625 301.032593 32023.990234 302.0271 100649.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013938657 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmedipham_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NC1=CC(OC(=O)NC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) INCHIAUX=WZJZMXBKUWKXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938657 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938657 SCANS=4876 65.038399 7508.540039 70.039902 11922.009766 93.033302 14541.400391 108.044197 163995.03125 110.059998 10208.700195 111.0438 58461.371094 121.039398 8900.070312 132.988907 8884.030273 136.0392 1733093.5 137.042496 55837.050781 154.049805 232072.0625 155.053207 6530.379883 158.976303 48512.078125 159.979599 57816.601562 160.973297 304803.25 164.070496 11365.5 168.065506 72086.90625 182.081207 31040.880859 230.997299 6196.700195 232.000793 24707.019531 232.994507 97352.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013938658 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmedipham_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NC1=CC(OC(=O)NC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) INCHIAUX=WZJZMXBKUWKXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938658 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938658 SCANS=4877 52.916901 4691.430176 52.917999 7952.060059 52.9188 7652.600098 52.9193 5396.649902 65.035103 1809.969971 65.0383 70729.75 70.039703 8549.080078 80.049202 26554.919922 81.033203 17974.029297 92.049202 9587.610352 93.033302 61107.25 108.044197 395625.90625 109.047501 6406.919922 110.059799 24579.519531 111.0438 218540.90625 112.047203 3932.959961 121.039398 44653.828125 132.988693 4876.620117 136.0392 1249585.25 137.042496 40086.289062 146.059906 4261.180176 154.049698 69481.148438 158.976196 70913.5 159.979599 77491.023438 160.973206 436089.15625 164.070602 2316.73999 168.065506 5033.149902 174.952393 7413.77002 218.979202 4890.410156 232.001297 1914.300049 232.994797 11777.360352 END IONS BEGIN IONS TITLE=CCMSLIB00013938659 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmedipham_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NC1=CC(OC(=O)NC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) INCHIAUX=WZJZMXBKUWKXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938659 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938659 SCANS=4878 65.0383 209762.09375 80.049202 58051.210938 81.033203 52144.878906 92.049202 16421.119141 93.033203 87197.601562 108.044197 470180.09375 110.059799 29540.679688 111.0438 335052.0 121.039398 69603.289062 136.0392 609290.6875 137.042496 19723.570312 158.976303 67823.070312 159.979599 76741.390625 160.973206 436684.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013938660 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmedipham_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NC1=CC(OC(=O)NC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) INCHIAUX=WZJZMXBKUWKXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938660 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938660 SCANS=4879 52.917599 15765.870117 52.9193 9886.410156 53.038399 13230.80957 65.0383 333757.3125 80.049202 85423.726562 81.033203 84635.382812 90.033699 8778.5 92.049202 18783.539062 93.033302 86134.992188 108.044197 362214.71875 110.059799 26138.960938 111.0438 333196.0 112.047203 8858.269531 121.039398 74213.648438 122.999397 16247.240234 124.996498 13063.860352 136.0392 206134.4375 158.976196 58837.328125 159.979599 68147.992188 160.973206 376378.03125 174.952499 17115.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013938661 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmedipham_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NC1=CC(OC(=O)NC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) INCHIAUX=WZJZMXBKUWKXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938661 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938661 SCANS=4880 52.917801 18958.960938 53.038399 22385.439453 65.0383 412367.75 80.049202 93732.507812 81.033203 102368.171875 90.0336 12635.790039 92.049202 13054.330078 93.033302 57672.601562 108.044197 192689.0625 110.059799 13505.209961 111.0438 238346.59375 121.039497 53571.328125 122.999397 24193.859375 124.996498 19804.769531 136.0392 52247.070312 158.976196 24574.130859 159.979599 28584.560547 160.973206 171582.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013938662 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Desmedipham_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)NC1=CC(OC(=O)NC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) INCHIAUX=WZJZMXBKUWKXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938662 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938662 SCANS=4881 53.038399 17693.109375 65.0383 243641.515625 80.049202 56518.558594 81.033203 64143.589844 89.0383 26542.130859 92.049301 10478.519531 93.033203 33697.039062 108.044197 217777.296875 110.059799 13335.629883 111.0438 190453.09375 121.039398 40784.0 122.999298 14983.969727 124.996399 10114.580078 136.0392 267112.4375 147.669495 10805.759766 147.6772 9287.620117 147.696793 12776.349609 147.706696 9832.480469 158.976196 21029.679688 159.979599 26230.029297 160.973206 145766.375 END IONS BEGIN IONS TITLE=CCMSLIB00013938663 PEPMASS=292.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorbromuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC(Cl)=C(Br)C=C1 INCHI=InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=NLYNUTMZTCLNOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938663 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938663 SCANS=4882 52.917599 10291.459961 52.919102 14600.280273 60.0443 103145.28125 62.059898 167302.296875 88.0392 22112.599609 106.049797 26970.660156 182.024002 574860.875 183.0271 20262.029297 203.920898 506229.46875 204.927994 62789.171875 225.973602 17592.150391 260.942505 18807.320312 261.950012 14241.549805 292.968597 152645.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013938664 PEPMASS=292.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorbromuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC(Cl)=C(Br)C=C1 INCHI=InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=NLYNUTMZTCLNOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938664 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938664 SCANS=4883 60.044201 101007.640625 62.059898 93916.578125 125.002602 81961.84375 153.021301 57967.070312 168.952194 15564.759766 176.910095 12266.929688 181.016296 46183.941406 182.024094 462267.21875 183.027405 16073.660156 203.921005 655711.75 204.928406 165372.59375 225.973694 16662.759766 260.942505 25589.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013938665 PEPMASS=292.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorbromuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC(Cl)=C(Br)C=C1 INCHI=InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=NLYNUTMZTCLNOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938665 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938665 SCANS=4884 52.919399 11326.549805 60.0443 69369.03125 62.059898 40357.519531 125.002602 335543.84375 153.021301 169362.953125 165.021194 15401.160156 168.952103 88861.328125 176.910095 73672.070312 181.016296 105513.203125 182.024094 192069.34375 203.921097 423556.625 204.928696 216655.65625 260.942596 17237.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013938666 PEPMASS=292.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorbromuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC(Cl)=C(Br)C=C1 INCHI=InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=NLYNUTMZTCLNOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938666 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938666 SCANS=4885 52.918098 19784.460938 60.044201 42267.96875 62.059799 15050.160156 90.0336 29641.189453 125.002502 520334.75 126.009804 32577.039062 144.020996 18905.490234 153.021301 243827.046875 165.021301 15113.259766 168.951996 153283.25 176.910004 147136.34375 181.016205 93393.65625 182.023804 57888.320312 203.921005 167309.625 204.928696 185482.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013938667 PEPMASS=292.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorbromuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC(Cl)=C(Br)C=C1 INCHI=InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=NLYNUTMZTCLNOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938667 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938667 SCANS=4886 60.044201 23586.060547 63.0228 30752.470703 90.0336 106519.148438 98.999397 55887.78125 125.002602 506903.8125 126.010201 61937.46875 144.020996 23981.449219 153.021301 236172.4375 168.952103 165511.375 176.910095 179018.734375 181.016296 53614.710938 182.023697 20467.929688 203.921097 47827.351562 204.928802 105533.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938668 PEPMASS=292.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorbromuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC(Cl)=C(Br)C=C1 INCHI=InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=NLYNUTMZTCLNOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938668 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938668 SCANS=4887 63.022701 86021.242188 72.983704 33730.21875 81.033302 21728.800781 90.0336 193327.609375 96.983704 27649.009766 97.9916 34351.691406 98.999397 109666.6875 108.044197 18673.039062 116.933296 33717.660156 118.052299 33520.679688 125.002502 378245.6875 126.010101 54623.359375 126.894302 24481.369141 153.021301 179271.65625 168.952103 121015.507812 176.910004 138582.046875 181.016296 24623.179688 204.928802 43039.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013938669 PEPMASS=292.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chlorbromuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC(Cl)=C(Br)C=C1 INCHI=InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=NLYNUTMZTCLNOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938669 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938669 SCANS=4888 60.0443 17627.25 62.0149 23145.019531 63.0228 124786.3125 72.983803 58799.128906 90.0336 103906.773438 91.041603 14749.589844 96.983902 21590.560547 97.991699 15905.290039 98.999496 60316.210938 116.933296 27584.810547 118.052399 24936.830078 125.002602 286810.5 126.010101 24531.689453 126.894501 19963.810547 147.668793 22834.089844 147.678207 22713.130859 147.700607 22069.970703 153.021393 130139.53125 168.952194 97195.742188 176.910095 104254.609375 181.016403 44649.769531 182.024002 28719.539062 203.921097 104611.796875 204.928802 106487.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013938670 PEPMASS=300.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)OCCO1 INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938670 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938670 SCANS=4889 52.916901 1407.790039 52.9175 14466.160156 52.917999 1217.619995 52.918701 4966.180176 52.919701 4726.120117 70.039803 52184.5 89.059601 2629.899902 133.086105 3359.22998 136.039093 89734.15625 154.049698 41756.679688 158.976196 477915.75 158.991196 933.280029 159.979706 11736.889648 168.065399 13141.650391 172.955505 4277.740234 182.0811 51525.691406 216.981506 3689.629883 230.997299 1073539.625 232.000702 47645.75 300.03009 646524.0625 301.032898 37966.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013938671 PEPMASS=300.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)OCCO1 INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938671 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938671 SCANS=4890 45.033401 1425.079956 52.916801 962.789978 52.917599 3572.77002 52.9184 3565.080078 52.919399 2008.400024 52.9202 501.540009 52.921001 494.0 70.039803 58372.210938 89.059601 4705.060059 108.044296 10232.269531 110.059799 1308.030029 111.043701 1696.660034 136.0392 144935.28125 154.049698 35111.128906 158.479507 785.710022 158.976196 2420692.0 158.990997 532.309998 159.474503 757.049988 159.979599 71866.570312 164.070404 689.909973 168.065506 2927.090088 172.955505 18101.25 182.080795 4972.890137 196.028397 11638.769531 197.992493 643.940002 198.997406 1158.910034 216.981598 22174.279297 217.983704 568.340027 230.997406 652864.8125 232.000702 28718.759766 300.03009 38964.070312 301.034485 1141.130005 END IONS BEGIN IONS TITLE=CCMSLIB00013938672 PEPMASS=300.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)OCCO1 INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938672 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938672 SCANS=4891 45.033401 3455.129883 52.916901 4499.689941 52.918098 9788.929688 52.918999 9091.360352 52.919701 2457.149902 65.038399 3546.060059 70.039803 41519.929688 93.033203 3678.580078 108.044197 34318.558594 110.059898 3014.100098 111.0438 16227.209961 122.999702 4596.930176 136.0392 120179.421875 154.049698 10689.200195 158.479294 2646.610107 158.976196 3319586.75 159.979599 105725.9375 172.955505 45663.511719 196.028503 14868.629883 216.981705 31550.509766 230.997498 82063.859375 232.001099 2939.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013938673 PEPMASS=300.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)OCCO1 INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938673 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938673 SCANS=4892 45.033298 5105.160156 52.917301 9631.040039 52.917801 1728.77002 52.918598 9285.929688 52.919498 5657.939941 65.0383 15935.980469 70.039703 33796.570312 80.049202 3427.889893 81.033203 3545.0 84.055298 2042.25 89.038803 3496.25 93.033302 6758.299805 98.999496 4442.25 108.044197 43773.328125 110.0597 3440.52002 111.0438 28745.009766 117.069702 3911.919922 121.039398 4972.870117 122.999397 49091.46875 124.007301 11152.580078 132.9608 2816.76001 136.0392 60912.378906 136.050995 1867.5 152.002106 5398.279785 158.478897 3847.469971 158.976196 3345417.75 159.475693 3130.050049 159.979599 106104.15625 172.955597 99889.25 173.958694 2347.030029 196.028305 6145.279785 216.981705 16609.259766 230.997406 2974.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013938674 PEPMASS=300.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)OCCO1 INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938674 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938674 SCANS=4893 45.033401 4433.919922 52.916901 5426.27002 52.917702 8057.549805 52.918598 5744.649902 52.919498 7240.919922 65.0383 29027.009766 70.039703 30791.869141 72.9841 1264.880005 80.049202 6652.709961 81.033203 6038.77002 84.055298 2333.290039 89.038399 21755.300781 92.049202 1258.619995 93.033302 7833.350098 98.999397 35233.011719 108.044197 37333.488281 110.059898 3865.699951 111.0438 32599.380859 117.069801 4999.930176 121.039398 6342.870117 122.999397 237738.28125 124.007202 73441.507812 126.994102 1832.699951 128.002594 1870.849976 132.960495 27364.220703 136.0392 20499.730469 144.960602 1697.319946 152.002197 6324.169922 158.478699 4076.159912 158.976196 2949541.25 159.4758 4563.680176 159.979599 96806.039062 162.970901 2424.570068 172.955505 119268.046875 173.958801 2536.290039 216.981598 2888.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013938675 PEPMASS=300.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azaconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)OCCO1 INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938675 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938675 SCANS=4894 45.033298 3787.830078 52.917 6824.200195 52.918098 7135.069824 52.919102 11537.650391 63.0229 2663.639893 65.0383 40062.691406 70.039703 25838.990234 72.983803 14088.55957 80.049202 8159.370117 81.033203 8698.230469 84.055397 1944.439941 86.962898 2721.629883 89.0383 113717.179688 90.041702 2199.219971 93.033302 5559.120117 96.983803 8819.150391 98.999298 121931.367188 108.044197 18312.970703 108.983704 6787.5 110.059799 1625.810059 111.0438 23755.919922 117.069801 1833.550049 121.039398 4630.299805 122.999397 565669.5 124.007202 213670.0625 124.017303 3029.77002 125.010597 4406.410156 126.994301 5923.910156 128.002197 6590.97998 132.960495 77286.828125 136.0392 5190.310059 144.960602 6593.350098 152.002396 3250.530029 158.478302 1591.189941 158.976196 2173925.25 158.991196 1815.180054 159.477005 1977.170044 159.979599 69386.976562 162.9711 9277.660156 172.955399 87964.0 172.967804 24341.439453 173.958893 2150.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013938676 PEPMASS=300.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Azaconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)OCCO1 INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938676 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938676 SCANS=4895 62.0149 6298.580078 63.022701 28597.529297 65.0383 20998.869141 70.039703 23537.939453 72.983704 95530.21875 74.014801 14711.259766 80.049202 4175.330078 81.033302 4780.52002 82.944702 4735.350098 86.962898 7487.220215 87.022697 3633.629883 88.030502 16731.109375 89.0383 325072.40625 90.041603 8325.980469 96.983704 40431.058594 98.999298 123535.71875 108.044197 19182.619141 108.983704 44682.449219 111.0439 17540.839844 121.039398 3403.449951 122.999397 335160.9375 124.007103 112147.78125 126.994598 3215.110107 128.002304 3192.899902 132.960495 60566.960938 136.0392 25901.099609 144.960602 6225.859863 147.662094 9382.639648 147.670303 21097.060547 147.677994 18596.929688 147.694504 17809.890625 147.702499 23005.980469 147.7108 11841.099609 152.002106 2530.27002 158.976196 1922307.75 159.979599 58897.21875 162.9711 4615.160156 172.955399 59347.160156 172.967804 14938.370117 216.981995 9292.099609 230.997803 4179.720215 END IONS BEGIN IONS TITLE=CCMSLIB00013938677 PEPMASS=235.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lenacil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 INCHI=InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) INCHIAUX=ZTMKADLOSYKWCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938677 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938677 SCANS=4896 83.085403 33650.390625 86.096199 61212.558594 153.065796 8264043.5 154.069 214790.0625 235.144196 240822.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013938678 PEPMASS=235.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lenacil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 INCHI=InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) INCHIAUX=ZTMKADLOSYKWCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938678 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938678 SCANS=4897 44.013199 3667.290039 52.918201 4220.910156 52.918999 5489.390137 55.054001 44178.78125 72.044098 5757.279785 82.064796 72644.460938 83.085197 74333.890625 86.0961 67970.648438 109.0756 6792.27002 110.059799 71428.546875 135.055206 105958.382812 136.0392 198515.015625 152.596802 4661.919922 153.065796 8096153.5 153.537399 5520.549805 154.069 211799.125 END IONS BEGIN IONS TITLE=CCMSLIB00013938679 PEPMASS=235.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lenacil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 INCHI=InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) INCHIAUX=ZTMKADLOSYKWCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938679 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938679 SCANS=4898 52.9184 5639.100098 52.918999 9136.089844 53.038502 9169.610352 55.054001 115041.898438 65.038399 12579.780273 67.041397 11278.55957 72.044098 6074.680176 80.049202 32950.910156 82.064796 367955.96875 83.085197 66378.789062 86.0961 60067.25 108.044296 11149.280273 109.075798 35535.058594 110.059799 392751.15625 111.063301 7182.859863 125.070801 5596.370117 135.055206 517963.90625 136.0392 927277.5 137.042496 20372.919922 153.065796 5865764.5 154.069 155106.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013938680 PEPMASS=235.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lenacil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 INCHI=InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) INCHIAUX=ZTMKADLOSYKWCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938680 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938680 SCANS=4899 55.054001 200665.03125 80.049202 169254.0625 82.064796 748526.625 110.059799 800504.375 135.055206 946311.5 136.0392 1658315.125 153.065796 2921318.75 154.069107 77144.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013938681 PEPMASS=235.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lenacil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 INCHI=InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) INCHIAUX=ZTMKADLOSYKWCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938681 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938681 SCANS=4900 42.0336 47256.53125 53.0383 166201.953125 55.054001 277570.125 65.0383 185953.15625 67.041397 203401.09375 80.049202 420957.0625 82.064796 861161.0 108.044197 42626.851562 109.075798 49271.429688 110.059799 885857.125 135.055206 954146.1875 136.0392 1562451.25 137.042496 37854.429688 153.065796 996579.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013938682 PEPMASS=235.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lenacil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 INCHI=InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) INCHIAUX=ZTMKADLOSYKWCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938682 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938682 SCANS=4901 42.0336 97000.5625 53.0383 321398.875 55.054001 324985.84375 65.0383 322499.0625 67.041397 367082.21875 80.049202 610674.0625 82.064796 683864.3125 96.044098 32334.720703 108.044197 37899.898438 110.059799 613612.4375 135.055206 588070.5 136.0392 908716.625 153.065796 244744.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938683 PEPMASS=235.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lenacil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 INCHI=InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) INCHIAUX=ZTMKADLOSYKWCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938683 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938683 SCANS=4902 44.012901 22759.429688 52.018002 19172.199219 53.0383 223504.765625 54.0336 32617.810547 55.054001 195139.734375 65.0383 176247.6875 67.041298 243389.421875 80.049202 289020.46875 82.064796 451527.09375 86.096199 14753.490234 96.044098 16369.44043 108.044098 18769.400391 109.075798 26906.570312 110.059799 443222.625 135.055206 480501.59375 136.0392 801190.0 137.042404 19898.189453 147.675598 15001.389648 147.696106 19161.0 153.065796 1094408.875 154.069107 29078.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013938684 PEPMASS=202.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Simazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NCC)=NC(Cl)=N1 INCHI=InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) INCHIAUX=ODCWYMIRDDJXKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938684 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938684 SCANS=4903 42.834301 588.109985 43.029202 2757.51001 50.233799 552.640015 52.916698 772.780029 52.917301 9333.830078 52.917702 708.909973 52.918499 7346.589844 52.919102 2662.51001 52.919701 4821.859863 55.399399 554.130005 61.979401 2016.300049 67.630798 706.590027 68.0243 14899.610352 71.060204 43195.011719 79.005501 8660.339844 85.3395 658.52002 90.0103 8263.379883 96.049103 1210.76001 96.055397 93833.171875 101.650299 653.630005 102.200302 515.02002 104.000801 68545.421875 104.4384 823.929993 107.036797 5257.620117 114.409401 609.320007 123.176498 757.570007 124.0867 765219.3125 125.090202 12526.820312 132.032196 695407.3125 132.042999 1169.180054 133.035599 6787.25 138.077606 10649.139648 146.022797 4145.669922 163.857895 749.580017 165.978195 552.02002 166.108704 102927.320312 166.124405 2035.209961 171.332901 515.909973 174.054092 203729.265625 174.071106 2821.179932 192.206299 902.539978 193.951599 517.820007 199.028503 532.669983 200.069107 522.440002 201.069107 714.299988 201.371994 3704.52002 202.077499 1149093.5 202.085007 5124298.0 202.802704 3896.040039 203.061905 591.440002 203.085007 233443.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013938685 PEPMASS=202.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Simazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NCC)=NC(Cl)=N1 INCHI=InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) INCHIAUX=ODCWYMIRDDJXKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938685 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938685 SCANS=4904 43.0289 51816.171875 52.6385 443.320007 52.915901 617.900024 52.9165 637.299988 52.917198 436.380005 52.917599 1050.349976 52.918301 4457.620117 52.9189 2615.199951 52.919601 709.419983 61.979099 14496.629883 61.982399 473.559998 68.024101 154275.0625 68.028297 1574.469971 71.060097 319687.125 71.0644 795.119995 72.063599 1724.550049 79.001099 778.01001 79.005501 52184.421875 90.0103 39192.441406 90.016602 491.880005 96.055397 624690.4375 96.062401 754.030029 97.052399 1298.27002 97.058899 7261.22998 99.091499 1227.459961 104.000801 597353.4375 104.008499 963.309998 104.9972 954.710022 105.004501 2613.129883 107.036797 12057.969727 110.045998 5609.950195 124.0867 1170889.75 124.431801 794.840027 125.090103 21792.810547 132.032104 1370994.25 132.043106 1825.880005 132.410995 627.98999 133.035507 14914.110352 138.077301 37048.820312 146.022598 31914.820312 160.062897 1280.25 166.108597 178391.0 167.112198 2647.340088 174.054001 264402.875 175.056793 2891.850098 200.069305 4028.669922 201.069397 981.030029 202.077499 1227861.375 202.083694 963486.9375 203.082504 116797.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013938686 PEPMASS=202.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Simazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NCC)=NC(Cl)=N1 INCHI=InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) INCHIAUX=ODCWYMIRDDJXKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938686 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938686 SCANS=4905 43.0289 236454.46875 61.978901 68102.4375 68.024101 613801.625 71.060097 558510.375 79.005501 78388.367188 90.010201 41479.878906 96.055298 893528.0 104.000702 1244118.5 124.0867 428287.125 132.032104 640058.5625 138.077194 35803.128906 146.022598 32560.289062 166.108597 61585.398438 174.054001 83901.453125 201.069595 32216.570312 202.077698 1458405.0 203.081406 86690.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013938687 PEPMASS=202.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Simazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NCC)=NC(Cl)=N1 INCHI=InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) INCHIAUX=ODCWYMIRDDJXKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938687 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938687 SCANS=4906 43.028801 487985.40625 43.030998 23405.929688 61.978901 188651.40625 68.024002 1034790.8125 68.028297 34867.679688 71.059998 439448.875 79.005402 66833.4375 90.010201 18350.820312 96.055298 460797.15625 104.000702 1061246.375 124.086601 66755.09375 132.032104 132284.796875 152.061905 39707.058594 176.061996 28600.0 200.061996 48273.359375 201.069794 203989.796875 202.077606 1021333.75 203.0811 58770.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013938688 PEPMASS=202.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Simazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NCC)=NC(Cl)=N1 INCHI=InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) INCHIAUX=ODCWYMIRDDJXKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938688 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938688 SCANS=4907 43.0289 669793.875 43.030998 28653.169922 61.978901 343716.25 68.024101 1144677.0 68.028297 18197.160156 69.027397 7021.700195 71.060097 221871.046875 79.005501 46127.96875 96.055397 136484.171875 104.000801 557610.0625 132.032196 15884.530273 152.061905 126484.71875 169.064697 7624.97998 176.061996 82714.273438 200.061996 265945.625 201.069794 320483.46875 202.077606 413479.0 203.0811 23017.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013938689 PEPMASS=202.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Simazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NCC)=NC(Cl)=N1 INCHI=InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) INCHIAUX=ODCWYMIRDDJXKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938689 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938689 SCANS=4908 43.0289 724980.125 43.030998 31295.800781 52.918201 6404.740234 52.919102 6937.830078 61.978901 478667.34375 68.024002 1064414.0 68.028297 21035.029297 69.027397 6952.069824 71.060097 90902.609375 79.005501 29113.480469 96.055298 27751.539062 104.000801 227620.828125 150.046204 26123.560547 151.054001 10505.400391 152.061905 176169.9375 163.054001 17361.390625 169.064606 47424.558594 175.054001 14352.540039 176.061905 99710.3125 193.064804 24547.679688 200.061996 515523.53125 201.069305 191386.046875 202.077301 102916.882812 END IONS BEGIN IONS TITLE=CCMSLIB00013938690 PEPMASS=202.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Simazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NCC)=NC(Cl)=N1 INCHI=InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) INCHIAUX=ODCWYMIRDDJXKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938690 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938690 SCANS=4909 43.0289 593778.375 43.030998 21695.589844 61.979 435776.875 68.024101 824352.8125 71.060097 149072.765625 74.0149 18760.220703 76.030502 15650.599609 79.005501 28634.130859 96.055397 130818.078125 98.014801 26237.099609 102.046097 18447.380859 104.000801 370959.0625 126.046204 20820.630859 132.032196 29794.800781 147.669098 16399.650391 147.678497 17411.449219 147.699402 19807.779297 150.046204 70202.492188 152.061798 73947.40625 169.064606 34489.46875 174.046402 29312.279297 176.061905 39531.03125 198.046295 23912.279297 199.054001 14417.769531 200.061996 233205.703125 201.069504 114150.078125 202.077606 327505.84375 203.080994 17685.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013938691 PEPMASS=326.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benalaxyl-M_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1 INCHIAUX=CJPQIRJHIZUAQP-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938691 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938691 SCANS=4910 91.054001 230734.765625 98.983902 38734.171875 121.088501 32548.019531 148.111893 1172864.75 149.115295 51357.089844 195.995895 27698.970703 208.133194 732255.4375 209.136597 39158.050781 266.154114 149715.5625 294.149109 94849.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938692 PEPMASS=326.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benalaxyl-M_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1 INCHIAUX=CJPQIRJHIZUAQP-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938692 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938692 SCANS=4911 52.916901 4429.040039 52.9179 3895.409912 52.918499 4463.830078 52.9193 6702.680176 91.053902 560726.4375 92.057198 14979.759766 98.983902 49653.769531 121.088303 313137.90625 121.098503 4921.830078 122.095802 30722.699219 148.111801 1547542.625 149.115204 76127.726562 195.996002 35484.808594 208.133194 294988.0625 209.136093 16924.919922 266.153412 4064.689941 END IONS BEGIN IONS TITLE=CCMSLIB00013938693 PEPMASS=326.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benalaxyl-M_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1 INCHIAUX=CJPQIRJHIZUAQP-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938693 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938693 SCANS=4912 52.916698 4115.140137 52.9175 6997.47998 52.918301 4202.839844 52.918999 11306.849609 91.053902 779662.4375 92.057404 22443.019531 98.984001 51899.890625 105.069603 2087.399902 106.064903 3110.48999 120.080498 3069.780029 121.088402 588301.5 122.095596 31860.929688 133.088394 4301.509766 148.111893 1318429.375 149.115295 60275.558594 195.996002 30493.080078 208.132996 29241.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013938694 PEPMASS=326.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benalaxyl-M_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1 INCHIAUX=CJPQIRJHIZUAQP-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938694 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938694 SCANS=4913 52.917198 8271.040039 52.918301 9772.379883 65.038399 9470.929688 91.054001 919976.375 92.057297 28161.890625 98.983902 47903.789062 105.069603 23095.349609 106.064903 34052.410156 118.065102 9267.160156 120.080704 18057.609375 121.088402 614744.0625 122.095299 13554.330078 131.085297 9326.570312 133.088394 31507.669922 148.111893 1009846.375 149.115295 43997.078125 168.001205 7715.100098 195.995895 17212.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013938695 PEPMASS=326.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benalaxyl-M_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1 INCHIAUX=CJPQIRJHIZUAQP-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938695 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938695 SCANS=4914 52.917198 11129.240234 52.9179 9817.330078 52.919498 6200.060059 65.0383 25569.509766 79.054001 16077.240234 91.054001 1045652.5 92.057404 35072.878906 95.048698 5853.029785 98.983902 47439.449219 103.054199 9112.25 105.069702 94432.953125 106.064903 119609.0625 106.077698 4859.029785 107.0728 10625.320312 107.085503 5123.5 118.064903 31373.970703 119.085503 12037.540039 120.080597 54762.21875 121.088402 499665.90625 122.092903 11421.950195 129.069901 2061.72998 131.085403 15810.959961 132.080505 10499.0 133.088394 71289.429688 146.096603 5433.509766 148.112 602777.25 149.115295 27080.320312 152.061798 2746.399902 168.001099 19279.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013938696 PEPMASS=326.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benalaxyl-M_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1 INCHIAUX=CJPQIRJHIZUAQP-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938696 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938696 SCANS=4915 65.0383 62262.121094 79.054001 48616.308594 91.054001 1065399.25 92.057404 33192.941406 95.048897 24239.769531 98.983902 46947.929688 103.054001 31787.519531 105.069702 161067.140625 106.064903 221787.296875 118.065002 57908.46875 120.080597 98934.6875 121.088402 299624.375 132.080704 25141.380859 133.088394 81787.671875 148.111893 272450.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013938697 PEPMASS=326.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benalaxyl-M_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)[C@@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C INCHI=InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1 INCHIAUX=CJPQIRJHIZUAQP-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938697 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938697 SCANS=4916 65.0383 121421.296875 77.038399 29953.189453 79.054001 52207.371094 91.054001 810927.5625 95.048897 47448.480469 98.983902 45486.929688 103.054001 31200.550781 105.069603 65102.019531 106.064903 153239.28125 118.065002 31923.099609 120.080597 75693.203125 121.088402 331827.5 133.088394 35698.019531 148.111893 502141.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013938698 PEPMASS=241.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyanazine; Fortrol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1 INCHI=InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) INCHIAUX=MZZBPDKVEFVLFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938698 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938698 SCANS=4917 52.9189 7709.390137 96.055397 41490.109375 104.0009 19484.640625 132.032303 12988.730469 163.097595 42660.328125 171.043106 9065.80957 174.054001 70223.65625 205.119507 120333.820312 214.085205 1978496.375 215.087799 61957.441406 241.096207 1610380.875 242.098602 61230.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013938699 PEPMASS=241.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyanazine; Fortrol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1 INCHI=InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) INCHIAUX=MZZBPDKVEFVLFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938699 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938699 SCANS=4918 71.060204 67338.84375 96.055397 312232.125 104.000801 206586.5625 110.071098 65503.910156 119.036797 102527.59375 132.032104 247793.703125 136.086807 93557.742188 163.097702 60911.710938 174.054001 189662.484375 205.119598 126900.976562 214.085297 1915021.25 215.087906 63301.101562 241.096298 224682.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013938700 PEPMASS=241.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyanazine; Fortrol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1 INCHI=InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) INCHIAUX=MZZBPDKVEFVLFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938700 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938700 SCANS=4919 43.0289 69628.703125 61.979 27661.910156 68.024002 232636.265625 71.060097 290520.84375 79.005402 116023.523438 83.060097 153902.15625 90.010201 42725.988281 96.055298 470120.75 104.000702 567164.75 108.055397 32993.660156 110.045898 21470.5 110.070999 79798.367188 119.036797 176513.0625 132.032104 470057.9375 136.0867 182289.359375 138.077301 36494.859375 144.032104 31979.849609 146.022598 82279.257812 173.058701 64582.859375 174.054001 114537.570312 178.108597 45007.519531 186.054092 26747.710938 214.085297 584453.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938701 PEPMASS=241.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyanazine; Fortrol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1 INCHI=InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) INCHIAUX=MZZBPDKVEFVLFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938701 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938701 SCANS=4920 43.0289 213367.015625 58.064899 26781.730469 61.979 71982.757812 68.024101 473543.0625 71.060097 396593.1875 79.005501 142372.1875 83.060097 224207.5 90.0103 33874.660156 96.055397 343977.96875 104.000801 737469.5 108.055397 40375.339844 110.045998 27147.310547 110.071098 41199.820312 119.036797 81952.492188 132.032196 222317.546875 136.086807 78997.4375 146.022705 50402.519531 174.054092 32399.789062 214.085495 63815.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013938702 PEPMASS=241.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyanazine; Fortrol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1 INCHI=InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) INCHIAUX=MZZBPDKVEFVLFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938702 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938702 SCANS=4921 42.033699 22372.439453 43.0289 352804.78125 58.064999 31595.199219 61.979 149888.984375 68.024101 605403.4375 71.060204 274670.125 79.005501 122652.976562 83.060204 192750.90625 96.055397 160813.109375 104.0009 570503.3125 108.055496 22015.380859 132.032303 47884.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013938703 PEPMASS=241.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyanazine; Fortrol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1 INCHI=InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) INCHIAUX=MZZBPDKVEFVLFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938703 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938703 SCANS=4922 42.0336 22662.480469 43.0289 464318.09375 58.064899 26604.550781 61.979 247264.8125 68.024101 677839.9375 71.060097 145107.515625 79.005501 101049.5 83.060097 131904.046875 96.055397 53391.890625 104.000801 319135.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013938704 PEPMASS=241.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyanazine; Fortrol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1 INCHI=InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) INCHIAUX=MZZBPDKVEFVLFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938704 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938704 SCANS=4923 43.0289 316487.3125 56.049301 8647.200195 58.064899 15999.490234 61.979 238255.65625 67.028801 7674.649902 68.024101 493736.125 71.060097 160321.84375 79.005501 74442.78125 83.060097 107631.960938 90.0103 12092.160156 96.055397 126363.703125 104.000801 330702.625 108.055397 15076.169922 110.045898 9910.700195 110.070999 13487.820312 119.036797 25411.150391 132.032196 75319.171875 136.086807 25620.490234 146.022705 17901.740234 147.664505 16944.949219 147.675201 25362.390625 147.696701 24081.25 147.707001 19194.859375 174.054092 11911.870117 214.085495 26807.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013938705 PEPMASS=328.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclobutrazol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C(CC1=C(Cl)C=C(Cl)C=C1)([C@@H](O)C(C)(C)C)N1C=NC=N1 INCHI=InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13?,14-/m1/s1 INCHIAUX=URDNHJIVMYZFRT-ARLHGKGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938705 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938705 SCANS=4924 52.9175 12920.94043 52.918499 8243.530273 52.919601 5372.569824 57.069599 4636.649902 59.048901 3071.75 70.035797 1977.77002 70.039597 753200.5 70.044098 23301.699219 71.042999 5193.140137 87.080002 4816.319824 98.983902 43767.070312 113.095596 3906.929932 158.975906 3205.110107 172.991699 2375.219971 174.992294 5089.350098 199.007599 2000.910034 241.053894 6892.939941 328.097809 190703.515625 328.18219 3300.629883 329.100586 14363.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013938706 PEPMASS=328.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclobutrazol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C(CC1=C(Cl)C=C(Cl)C=C1)([C@@H](O)C(C)(C)C)N1C=NC=N1 INCHI=InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13?,14-/m1/s1 INCHIAUX=URDNHJIVMYZFRT-ARLHGKGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938706 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938706 SCANS=4925 52.917198 2835.580078 52.9184 2492.070068 57.069599 11799.0 59.048901 11667.589844 69.069702 3290.709961 70.039703 1077287.25 70.043999 9705.129883 71.036797 3791.919922 71.043098 8348.429688 71.085403 2938.879883 87.0802 21117.359375 98.983902 62162.589844 113.095901 11482.139648 158.976196 31254.169922 172.991898 8454.950195 174.9711 6233.77002 197.993195 4336.089844 199.007599 12103.799805 328.098694 5485.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013938707 PEPMASS=328.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclobutrazol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C(CC1=C(Cl)C=C(Cl)C=C1)([C@@H](O)C(C)(C)C)N1C=NC=N1 INCHI=InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13?,14-/m1/s1 INCHIAUX=URDNHJIVMYZFRT-ARLHGKGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938707 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938707 SCANS=4926 43.017601 4430.77002 43.0289 6463.410156 52.9175 17642.759766 52.9188 3923.840088 52.919701 6575.709961 57.069599 11283.589844 59.048901 18814.779297 69.069603 11244.519531 70.039703 990336.9375 70.043999 15248.070312 71.036903 2999.689941 71.042999 7115.830078 87.0802 17592.220703 98.983902 58365.550781 113.096001 5175.160156 125.014999 2636.360107 158.976196 71120.609375 164.038895 2935.409912 172.991699 10845.44043 174.971298 7745.75 197.992294 2845.540039 199.007507 10025.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013938708 PEPMASS=328.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclobutrazol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C(CC1=C(Cl)C=C(Cl)C=C1)([C@@H](O)C(C)(C)C)N1C=NC=N1 INCHI=InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13?,14-/m1/s1 INCHIAUX=URDNHJIVMYZFRT-ARLHGKGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938708 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938708 SCANS=4927 41.038502 2877.129883 43.0177 4826.620117 43.0289 7659.640137 45.033401 2997.51001 52.917 10510.150391 52.918499 10907.339844 52.919601 8479.769531 57.069698 8620.620117 59.048901 17407.650391 69.069603 13246.679688 70.039703 915509.5625 70.043999 14381.080078 71.036797 2230.929932 71.042999 6598.040039 87.0802 8419.490234 98.983902 58588.699219 125.015198 6351.669922 129.069702 2381.0 137.015198 6940.149902 146.976303 3074.929932 154.675507 2795.47998 158.976196 96045.710938 159.979797 3114.879883 164.038696 4840.180176 172.991699 7572.47998 174.970993 3480.610107 199.007294 1596.73999 END IONS BEGIN IONS TITLE=CCMSLIB00013938709 PEPMASS=328.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclobutrazol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C(CC1=C(Cl)C=C(Cl)C=C1)([C@@H](O)C(C)(C)C)N1C=NC=N1 INCHI=InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13?,14-/m1/s1 INCHIAUX=URDNHJIVMYZFRT-ARLHGKGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938709 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938709 SCANS=4928 41.038399 5387.009766 43.017601 5559.529785 43.0289 12219.099609 45.033298 3123.439941 52.916698 2616.590088 52.9179 15436.299805 52.919201 8752.120117 57.069599 7096.970215 59.048901 18050.080078 69.069603 11059.650391 70.039703 873141.75 70.043999 20014.730469 71.036903 2488.649902 71.043098 6296.350098 87.0802 2577.27002 98.983902 55813.46875 102.046303 3266.870117 122.999603 7190.52002 124.007301 1440.76001 125.014999 8500.879883 129.010101 3197.98999 129.069702 4683.450195 137.014893 6998.259766 139.005402 1888.439941 146.976303 1259.819946 154.662399 1461.420044 158.976196 115327.4375 159.979797 1920.22998 164.039001 3111.689941 170.975693 1459.98999 172.991592 1343.449951 END IONS BEGIN IONS TITLE=CCMSLIB00013938710 PEPMASS=328.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diclobutrazol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C(CC1=C(Cl)C=C(Cl)C=C1)([C@@H](O)C(C)(C)C)N1C=NC=N1 INCHI=InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13?,14-/m1/s1 INCHIAUX=URDNHJIVMYZFRT-ARLHGKGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938710 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938710 SCANS=4929 41.038502 4006.25 43.017601 4452.950195 43.0289 18639.449219 45.033401 3677.419922 52.9174 12193.0 52.918499 6051.370117 52.919498 7279.169922 57.069698 5206.910156 59.048901 16196.580078 69.069603 6253.220215 70.035797 2810.52002 70.039703 805974.0625 70.043999 12909.910156 71.036797 2130.25 71.043098 4856.649902 89.0383 3646.830078 98.983902 52692.300781 98.999397 3618.340088 102.046097 8390.299805 115.054199 1955.130005 122.999397 19709.910156 124.007301 6603.060059 125.014999 6251.720215 129.010101 3170.870117 129.069702 8190.319824 136.007294 3139.02002 137.014893 3411.25 139.005493 3416.439941 158.976196 104370.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013938711 PEPMASS=328.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diclobutrazol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H]C(CC1=C(Cl)C=C(Cl)C=C1)([C@@H](O)C(C)(C)C)N1C=NC=N1 INCHI=InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3/t13?,14-/m1/s1 INCHIAUX=URDNHJIVMYZFRT-ARLHGKGLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938711 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938711 SCANS=4930 57.069599 3312.659912 59.048901 11860.530273 69.069603 6154.27002 70.039703 702607.5625 70.043999 5670.759766 71.036797 1986.050049 71.043098 4774.759766 72.983597 1812.550049 75.022598 3832.189941 87.080399 2527.459961 89.0383 17655.0 98.983902 50731.179688 98.999298 6570.100098 102.046097 4448.399902 122.999397 16906.550781 124.007202 4492.509766 125.015099 5677.209961 129.069794 2797.429932 137.014999 2239.810059 147.665802 20730.800781 147.675598 24476.220703 147.696304 25204.740234 147.7052 19308.689453 147.712494 5024.25 158.976196 72967.921875 164.038605 1717.619995 172.991501 3262.610107 END IONS BEGIN IONS TITLE=CCMSLIB00013938712 PEPMASS=307.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)(=O)CC INCHI=InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3 INCHIAUX=BKVJOVPVLOJPKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938712 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938712 SCANS=4931 52.917301 10496.910156 52.918598 8392.480469 61.010502 8446.330078 95.0159 66527.710938 96.9506 24155.310547 98.9841 7935.850098 108.977501 16450.210938 114.961197 3016927.5 124.981903 84617.929688 127.015503 8844.480469 128.976898 10921.719727 132.971802 54771.070312 137.008896 17678.179688 142.992599 440896.3125 153.013199 38449.589844 155.019394 75462.398438 156.953903 12378.139648 171.023895 1237447.25 172.026703 24522.800781 184.985504 31639.830078 232.952606 126174.398438 260.983887 154368.03125 278.994904 7900.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938713 PEPMASS=307.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)(=O)CC INCHI=InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3 INCHIAUX=BKVJOVPVLOJPKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938713 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938713 SCANS=4932 61.010399 28942.109375 77.005302 11414.620117 92.982498 12857.360352 95.0159 119421.71875 96.9505 384505.125 98.984001 12562.019531 108.977501 91503.828125 114.961197 4034976.0 121.031601 15684.030273 124.981903 125378.703125 128.922501 13778.509766 128.976898 11254.450195 132.971695 11750.099609 137.008896 19826.25 142.992493 219935.34375 153.013397 20961.439453 154.938293 11028.450195 155.019302 14677.459961 156.954102 23649.080078 171.023895 119679.726562 232.952606 69579.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013938714 PEPMASS=307.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)(=O)CC INCHI=InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3 INCHIAUX=BKVJOVPVLOJPKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938714 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938714 SCANS=4933 52.9184 15244.19043 58.994801 7981.939941 61.010399 57063.640625 64.9785 28298.970703 77.005302 24194.650391 80.946098 16408.900391 90.966904 11766.349609 92.982498 13656.240234 95.0159 119974.742188 96.9505 537159.75 98.984001 16684.369141 108.977402 94057.851562 114.961197 4140204.75 115.960403 11120.429688 116.965103 8087.080078 121.031799 8811.730469 124.981903 38534.230469 128.922699 26818.980469 128.976593 12256.5 142.992599 41277.730469 156.953995 15262.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013938715 PEPMASS=307.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)(=O)CC INCHI=InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3 INCHIAUX=BKVJOVPVLOJPKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938715 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938715 SCANS=4934 52.918598 12545.660156 58.994801 12383.980469 61.010399 73969.46875 64.9785 85988.132812 77.005302 28110.539062 78.939903 21767.400391 80.946098 31174.220703 90.966797 10477.009766 95.0159 96513.601562 96.9505 546749.0625 98.984001 28177.650391 108.977501 51253.109375 114.961197 3969846.25 128.922607 30402.689453 128.976898 10708.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013938716 PEPMASS=307.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)(=O)CC INCHI=InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3 INCHIAUX=BKVJOVPVLOJPKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938716 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938716 SCANS=4935 46.967999 16641.769531 52.917099 7360.189941 52.918201 7754.669922 52.919498 8339.709961 58.994801 16049.089844 61.010399 85691.828125 64.978401 204247.796875 66.984596 16104.650391 77.005302 32039.009766 78.939903 55383.558594 80.946098 43262.800781 90.966797 6323.049805 94.917099 8651.820312 95.0159 58231.488281 96.9505 500309.71875 98.983902 47683.441406 108.977402 21630.150391 114.961098 3389724.5 115.960403 7058.529785 116.965698 6646.419922 128.922699 23488.980469 128.976807 7585.700195 132.971802 7761.47998 147.678207 6272.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013938717 PEPMASS=307.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Disulfoton sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)(=O)CC INCHI=InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3 INCHIAUX=BKVJOVPVLOJPKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938717 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938717 SCANS=4936 46.967999 44776.171875 58.994701 20156.390625 61.010399 105024.492188 64.9785 422334.71875 66.984596 27120.269531 77.005302 29835.519531 78.939903 107920.992188 80.946098 49495.078125 95.0159 35393.488281 96.9505 474652.40625 98.984001 71346.6875 114.961197 3080995.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938718 PEPMASS=307.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Disulfoton sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCCS(=O)(=O)CC INCHI=InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3 INCHIAUX=BKVJOVPVLOJPKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938718 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938718 SCANS=4937 58.994801 14756.589844 61.010399 77196.710938 64.978401 389141.75 66.984596 14949.280273 77.005302 17155.769531 78.939903 117320.84375 80.946098 38954.339844 94.917099 10837.019531 95.0159 48028.539062 96.9505 183331.234375 98.984001 55688.429688 108.977501 24096.480469 114.961098 2947848.5 128.922699 18484.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013938719 PEPMASS=336.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LVNYJXIBJFXIRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938719 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938719 SCANS=4938 188.047104 280136.0 248.998199 111247.390625 266.024597 3245120.5 267.02771 121930.171875 294.055786 303993.03125 308.071594 3961633.75 309.074585 227936.921875 336.102692 1000084.4375 337.105713 72801.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013938720 PEPMASS=336.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LVNYJXIBJFXIRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938720 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938720 SCANS=4939 108.0569 227467.734375 109.064697 24167.320312 139.021194 143237.765625 187.040894 368681.8125 188.047104 2535819.25 189.050293 79293.351562 202.062698 78123.3125 214.062698 51539.921875 216.078293 37513.570312 218.987595 387376.46875 230.093994 55847.03125 248.998093 355108.21875 266.024597 3076328.0 267.003906 28618.970703 267.027588 104824.953125 308.071594 461761.34375 309.074585 26130.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013938721 PEPMASS=336.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LVNYJXIBJFXIRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938721 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938721 SCANS=4940 78.984703 86498.007812 91.054298 88580.320312 98.000099 64012.78125 107.049103 39235.011719 107.072899 46011.011719 108.0569 1501538.25 109.064598 369494.09375 112.015701 62579.921875 139.021194 546487.5 170.036499 128691.476562 171.020401 39732.648438 187.040497 542356.4375 188.046997 4156320.5 189.050293 144283.671875 202.062698 116765.46875 214.062698 94702.007812 218.987503 417281.84375 248.998093 184124.953125 266.024597 651370.3125 267.008789 131824.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013938722 PEPMASS=336.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LVNYJXIBJFXIRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938722 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938722 SCANS=4941 41.038502 19859.210938 43.0541 15822.080078 52.918201 15343.5 58.064999 14424.700195 65.038498 34383.28125 78.984703 199423.15625 79.0541 40276.539062 80.061897 22707.609375 90.046303 13824.509766 91.0541 467207.71875 92.057404 13444.780273 93.033401 14300.25 94.041199 13245.049805 95.049004 25453.279297 98.0 136237.046875 105.069801 29017.199219 106.065102 23212.150391 107.049103 146025.78125 107.072899 75143.921875 108.0569 2953344.25 109.064598 1166552.75 110.0681 39573.171875 111.026199 86300.632812 112.015701 107080.648438 117.069801 29611.539062 119.060303 70967.539062 121.010597 13931.849609 121.064697 48663.511719 122.036201 18768.140625 123.0439 61158.460938 123.080399 17366.300781 135.080307 21452.330078 139.021194 546677.25 140.024704 20463.609375 151.020996 14824.259766 152.026596 11753.709961 153.009903 51391.589844 169.029694 15563.360352 170.012405 35664.0 170.036499 243304.046875 171.020493 80150.679688 175.015503 15490.80957 186.007599 25145.130859 187.040604 215859.9375 188.047104 2385365.75 188.976807 23529.210938 189.0504 79353.101562 197.036804 49475.820312 202.062805 35410.449219 214.062805 55027.351562 218.987595 105233.640625 248.998199 27050.380859 266.024689 43919.660156 267.008911 60000.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013938723 PEPMASS=336.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LVNYJXIBJFXIRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938723 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938723 SCANS=4942 65.038498 116009.15625 67.0541 36644.328125 77.038498 35005.121094 78.984703 210557.484375 79.0541 120511.070312 80.061897 106980.460938 81.069801 35173.019531 90.046303 69448.40625 91.0541 1130166.5 92.057503 34161.578125 94.041199 37907.0 95.049004 85572.203125 98.000099 205352.40625 106.065102 50056.058594 107.049103 446449.53125 107.072899 79802.21875 108.0569 3229562.25 109.064598 1400394.75 110.0681 48292.191406 111.026199 157179.6875 112.015701 95210.648438 117.069801 38328.839844 119.060303 112085.351562 121.064697 58725.691406 123.043999 69147.960938 139.021194 263107.375 153.009995 65569.460938 170.012497 33815.988281 170.036606 185272.234375 171.020493 56652.371094 187.040604 44014.808594 188.047195 699590.875 197.036606 33830.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013938724 PEPMASS=336.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenamiphos sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LVNYJXIBJFXIRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938724 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938724 SCANS=4943 65.0383 318158.15625 67.054001 80437.132812 77.038399 89883.460938 78.046204 49633.308594 78.984596 166849.625 79.054001 316497.21875 80.061798 272460.1875 81.069702 78439.507812 89.038399 51675.96875 90.046204 211972.6875 91.054001 1862919.375 92.057404 58845.730469 94.0411 89189.90625 95.048897 208161.953125 97.999901 294764.875 106.065002 78906.75 107.049004 1206828.25 107.072701 84872.617188 108.056801 2977021.0 109.064598 1104415.625 111.0261 159850.234375 112.015701 80705.25 119.060204 100104.101562 121.064598 52780.328125 123.0439 72402.039062 139.021194 89423.039062 153.009903 68612.171875 170.036499 72300.59375 188.047104 145608.125 END IONS BEGIN IONS TITLE=CCMSLIB00013938725 PEPMASS=336.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenamiphos sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=C(C(C)=C1)S(C)(=O)=O INCHI=InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15) INCHIAUX=LVNYJXIBJFXIRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938725 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938725 SCANS=4944 65.038399 386106.28125 77.038399 180305.515625 78.984703 126318.8125 79.054001 377913.46875 80.061897 133017.859375 89.038399 138732.65625 90.046204 164836.484375 91.0541 1000946.4375 94.041199 82142.617188 95.049004 229687.5625 98.0 224809.421875 106.065002 60372.351562 107.049004 1219351.875 107.0728 68272.921875 108.056801 2358460.5 109.064598 863089.5 111.026199 89178.828125 112.015701 78452.71875 119.060303 68577.773438 123.0439 54589.730469 139.021194 314854.90625 170.036499 147430.828125 187.040497 196288.046875 188.047104 1865644.625 189.050293 64253.570312 218.987595 144948.046875 248.998306 54510.050781 266.024811 156779.453125 267.008911 97828.476562 END IONS BEGIN IONS TITLE=CCMSLIB00013938726 PEPMASS=233.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluometuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) INCHIAUX=RZILCCPWPBTYDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938726 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938726 SCANS=4945 44.049301 4503.100098 46.064899 879771.6875 46.067299 43769.949219 46.068401 10768.870117 47.068298 3880.27002 52.9174 13491.950195 52.9188 14806.410156 52.919601 1222.300049 71.892601 1232.550049 72.043999 2892781.75 72.048897 4945.720215 72.196297 1485.030029 73.041199 1161.77002 73.047401 31151.509766 116.070297 1507.170044 160.036407 3190.110107 168.025299 40604.390625 188.031494 15109.280273 193.076996 2972.719971 213.083298 27019.519531 231.093994 29628.5 233.089493 2146043.75 234.092697 87006.867188 END IONS BEGIN IONS TITLE=CCMSLIB00013938727 PEPMASS=233.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluometuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) INCHIAUX=RZILCCPWPBTYDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938727 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938727 SCANS=4946 42.033699 3139.370117 44.049301 13545.799805 46.064899 929678.0 46.067299 33465.421875 47.068298 6965.279785 52.916901 1990.619995 52.918098 7929.120117 52.919201 2428.199951 52.919998 666.22998 56.012901 9174.549805 71.891899 1478.609985 71.893997 706.02002 72.044098 3013655.75 72.048798 8574.25 72.194901 655.090027 72.197098 1227.109985 73.0411 2621.810059 73.047501 36547.089844 145.025803 3617.280029 160.036804 55113.429688 163.036194 1291.22998 168.025497 60495.460938 169.028793 845.179993 173.032196 3152.02002 178.047302 1958.859985 188.031799 60618.828125 189.034698 1072.780029 193.077103 4353.27002 206.042099 1059.859985 213.083496 8087.399902 231.093094 826.070007 233.089706 88469.75 234.093002 3159.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938728 PEPMASS=233.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluometuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) INCHIAUX=RZILCCPWPBTYDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938728 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938728 SCANS=4947 42.033699 6517.379883 44.049301 23400.089844 46.064899 765267.375 46.067299 27853.169922 47.068298 5228.859863 52.9174 9433.219727 52.918499 9070.780273 52.919498 4823.049805 56.012901 19428.419922 71.892601 2289.419922 72.040199 798.880005 72.044098 2955176.0 72.048897 318.859985 72.196297 1993.339966 73.041298 2677.620117 73.047501 34994.140625 82.382301 328.309998 84.080399 597.51001 133.025894 877.030029 140.030502 15118.879883 143.030396 588.26001 145.025894 43703.769531 160.036896 147876.40625 161.040207 2609.040039 163.036606 6391.919922 168.025604 60060.261719 169.028305 647.849976 173.032196 15692.129883 178.047607 5915.899902 188.031799 30285.769531 188.050095 311.269989 189.033997 430.100006 193.076996 2234.25 233.090195 1416.859985 END IONS BEGIN IONS TITLE=CCMSLIB00013938729 PEPMASS=233.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluometuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) INCHIAUX=RZILCCPWPBTYDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938729 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938729 SCANS=4948 42.033699 12339.219727 43.0415 1038.719971 44.049301 38180.210938 46.064899 630914.25 46.067299 21775.189453 46.068401 822.820007 47.068298 3650.169922 52.917099 6851.930176 52.918301 10295.089844 52.9193 6066.310059 56.012901 41537.710938 71.8927 2427.429932 72.044098 2712623.0 72.196098 2468.0 73.041298 2591.149902 73.047501 32631.560547 91.041496 977.320007 113.039497 1353.73999 133.025803 10859.599609 140.030502 59549.410156 141.025406 1985.660034 145.025803 139165.015625 146.029099 2198.25 148.030502 4466.419922 160.036804 127036.96875 161.0401 2609.810059 163.036407 5808.419922 168.025497 49305.730469 173.031998 14989.610352 178.047302 4554.379883 188.031693 4460.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013938730 PEPMASS=233.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluometuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) INCHIAUX=RZILCCPWPBTYDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938730 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938730 SCANS=4949 42.033699 19039.429688 44.049301 52098.0 46.064899 513842.625 46.067299 17692.449219 47.068298 3012.219971 52.9174 9650.419922 52.9189 10820.089844 56.012901 73959.976562 71.892097 2616.780029 72.044098 2258356.75 72.196701 2121.23999 73.041199 1960.290039 73.047501 26525.310547 83.029198 1482.109985 90.033798 2415.560059 91.041496 5915.799805 95.029099 3655.899902 100.018303 1676.699951 110.040001 2213.23999 111.023804 1785.319946 113.0196 3434.0 113.039497 14560.830078 120.024101 2274.540039 123.035103 10094.929688 125.019699 8753.429688 131.030197 4365.620117 133.025803 28177.140625 138.034805 3541.23999 140.030502 83591.992188 141.025696 12084.269531 145.025803 212784.515625 146.029205 4504.669922 147.663803 2875.72998 147.674896 4417.839844 147.695694 3942.77002 147.706406 4035.419922 148.030502 15239.389648 160.036804 56158.511719 163.036606 1838.609985 168.025497 31999.150391 173.031998 4419.529785 END IONS BEGIN IONS TITLE=CCMSLIB00013938731 PEPMASS=233.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluometuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) INCHIAUX=RZILCCPWPBTYDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938731 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938731 SCANS=4950 42.0336 31936.820312 44.049301 71768.070312 46.064899 490464.6875 46.067299 17148.820312 52.917599 15136.019531 52.9193 7483.509766 56.012901 129572.03125 63.022701 6993.959961 72.044098 1989713.125 73.047501 23348.380859 75.003899 4341.399902 75.022697 13714.459961 83.0289 9108.469727 90.0336 8401.839844 91.041496 14044.519531 95.0289 15277.530273 100.017998 8767.400391 110.039902 3747.620117 111.023903 5661.290039 113.0196 12787.839844 113.039497 46045.460938 120.0243 6263.459961 123.035103 36793.109375 125.0196 29911.619141 131.030106 10754.19043 133.025803 37855.941406 138.034897 6337.72998 140.030502 69805.0 141.025696 34450.179688 145.025803 222420.796875 146.029297 4284.640137 148.030396 24036.519531 160.036804 18352.580078 168.025497 15967.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013938732 PEPMASS=233.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluometuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) INCHIAUX=RZILCCPWPBTYDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938732 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938732 SCANS=4951 44.049301 42176.519531 46.064899 411927.59375 46.067299 13762.540039 51.003899 5910.779785 56.012901 100925.03125 57.013302 9449.070312 63.022701 27147.529297 68.994499 7754.740234 72.044098 1768475.375 73.047501 21321.269531 74.0149 23650.630859 75.003899 18037.130859 75.022697 69162.273438 83.0289 11378.009766 90.0336 5790.939941 91.041397 7844.410156 95.0289 11865.009766 100.017998 7801.970215 113.0196 6403.339844 113.039497 26412.119141 123.035103 20510.169922 125.0196 15669.929688 133.025803 15874.379883 140.030502 44030.128906 141.025696 16583.529297 145.025803 131392.328125 147.664505 14259.849609 147.674606 22081.960938 147.695694 21367.990234 147.704895 16775.259766 148.030396 8861.410156 160.036804 63881.828125 168.025497 27783.349609 173.031998 6505.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013938733 PEPMASS=106.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methomyl oxime_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NO INCHI=InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3 INCHIAUX=TYEVWCPZVQACAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938733 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938733 SCANS=4952 49.010399 13726.969727 52.918201 9271.950195 52.919102 2094.870117 58.0285 1144160.75 88.021301 25301.619141 95.048897 10241.660156 96.0522 35581.550781 106.031898 327157.375 END IONS BEGIN IONS TITLE=CCMSLIB00013938734 PEPMASS=106.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methomyl oxime_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NO INCHI=InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3 INCHIAUX=TYEVWCPZVQACAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938734 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938734 SCANS=4953 42.0336 16517.310547 49.010399 13105.290039 58.0285 711243.25 95.048897 9228.389648 96.0522 36371.078125 106.031799 22243.130859 END IONS BEGIN IONS TITLE=CCMSLIB00013938735 PEPMASS=106.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methomyl oxime_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NO INCHI=InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3 INCHIAUX=TYEVWCPZVQACAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938735 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938735 SCANS=4954 42.0336 66165.96875 44.979198 28683.25 46.994801 6976.890137 51.022701 4470.209961 52.026001 3004.219971 57.987 8493.969727 58.0285 11904.620117 58.992001 1765.430054 58.994701 72529.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938736 PEPMASS=106.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methomyl oxime_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NO INCHI=InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3 INCHIAUX=TYEVWCPZVQACAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938736 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938736 SCANS=4955 42.0336 46269.101562 44.979198 8194.969727 46.994801 9834.400391 49.010502 9421.419922 51.022701 4503.390137 52.917198 3460.72998 52.9188 6872.52002 58.0285 321900.34375 58.994801 15650.629883 72.997902 6541.299805 78.041702 11458.450195 96.0522 23422.130859 END IONS BEGIN IONS TITLE=CCMSLIB00013938737 PEPMASS=106.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methomyl oxime_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NO INCHI=InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3 INCHIAUX=TYEVWCPZVQACAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938737 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938737 SCANS=4956 42.0336 83988.15625 44.979198 13891.589844 46.994801 12643.299805 49.010502 4447.77002 51.022701 10819.620117 52.0261 10188.450195 52.9175 5606.080078 52.918499 4926.859863 54.258999 1907.23999 58.0285 127899.0 58.994801 44207.160156 72.997902 3591.01001 96.052299 6069.319824 END IONS BEGIN IONS TITLE=CCMSLIB00013938738 PEPMASS=106.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methomyl oxime_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NO INCHI=InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3 INCHIAUX=TYEVWCPZVQACAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938738 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938738 SCANS=4957 42.0336 110107.890625 44.979099 23362.349609 46.994801 11486.959961 49.010502 2073.919922 51.0228 13264.469727 52.0261 14768.589844 52.916901 1905.420044 52.9184 12497.360352 58.0285 43705.871094 58.994701 85954.9375 71.989998 3131.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013938739 PEPMASS=106.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methomyl oxime_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(C)=NO INCHI=InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3 INCHIAUX=TYEVWCPZVQACAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938739 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938739 SCANS=4958 42.0336 115800.359375 44.979099 32788.558594 46.994801 8816.769531 51.0228 14688.660156 52.0261 12801.230469 52.9175 9129.5 52.919102 4159.040039 58.0285 11984.650391 58.994701 112233.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013938740 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolcarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN=C(O)OC1=CC=CC(C)=C1 INCHI=InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11) INCHIAUX=VOEYXMAFNDNNED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938740 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938740 SCANS=4959 81.069603 146853.21875 91.054001 65318.210938 94.0411 57802.519531 107.049004 73321.179688 109.064598 10285303.0 110.067902 127350.960938 166.049698 82755.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938741 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolcarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN=C(O)OC1=CC=CC(C)=C1 INCHI=InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11) INCHIAUX=VOEYXMAFNDNNED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938741 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938741 SCANS=4960 65.0383 71102.21875 79.054001 153968.65625 81.069603 745978.8125 91.054001 612307.125 94.0411 640579.9375 107.049004 449012.8125 109.064598 6909474.5 110.067902 87057.25 111.0438 112440.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938742 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metolcarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN=C(O)OC1=CC=CC(C)=C1 INCHI=InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11) INCHIAUX=VOEYXMAFNDNNED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938742 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938742 SCANS=4961 50.0149 70047.710938 51.022701 125664.5625 55.017601 82899.757812 65.0383 679989.1875 66.046097 318677.375 79.054001 144443.203125 81.069603 108123.140625 91.054001 323256.375 94.0411 1109329.125 95.048897 130441.007812 107.048897 181080.78125 109.064598 156822.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013938743 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolcarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN=C(O)OC1=CC=CC(C)=C1 INCHI=InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11) INCHIAUX=VOEYXMAFNDNNED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938743 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938743 SCANS=4962 65.0383 408479.8125 79.054001 381951.15625 81.069603 833139.3125 91.054001 1127976.75 94.0411 1916002.5 107.048897 737074.5 109.064598 2950481.25 111.0438 213143.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013938744 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolcarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN=C(O)OC1=CC=CC(C)=C1 INCHI=InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11) INCHIAUX=VOEYXMAFNDNNED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938744 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938744 SCANS=4963 41.038399 46235.46875 43.0177 25660.050781 53.038399 74662.25 55.017601 46244.0 58.0285 70574.382812 65.0383 840014.375 66.046097 272925.5 77.0383 51643.011719 79.053902 409188.09375 81.069603 461432.28125 91.054001 1010358.5 93.033203 52381.121094 94.041 2557043.5 95.048897 130261.351562 105.044502 30270.589844 107.048897 583394.4375 109.064598 873439.0625 111.0438 162950.515625 119.060204 26125.169922 121.039398 55881.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013938745 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolcarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN=C(O)OC1=CC=CC(C)=C1 INCHI=InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11) INCHIAUX=VOEYXMAFNDNNED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938745 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938745 SCANS=4964 41.038399 55993.941406 51.022701 50426.789062 53.038399 76227.203125 55.017601 80782.140625 58.0285 81173.210938 65.0383 1056880.375 66.046204 506316.375 77.0383 85858.101562 79.054001 289216.875 81.069603 170156.6875 91.054001 613267.0 93.033302 46272.851562 94.0411 2207446.0 95.048897 206370.59375 105.044502 45232.101562 107.048897 335720.03125 109.064598 185553.265625 111.0439 77260.367188 END IONS BEGIN IONS TITLE=CCMSLIB00013938746 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolcarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN=C(O)OC1=CC=CC(C)=C1 INCHI=InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11) INCHIAUX=VOEYXMAFNDNNED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938746 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938746 SCANS=4965 41.038399 57664.421875 51.022701 103052.6875 53.038399 67563.3125 55.017601 113966.179688 58.0285 74181.789062 65.0383 1050283.625 66.046097 604166.125 77.0383 93736.421875 79.053902 159490.9375 81.069603 49769.371094 91.054001 282803.84375 94.0411 1438301.375 95.048897 209164.3125 105.044502 47096.921875 107.048897 150118.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013938747 PEPMASS=215.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monolinuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=LKJPSUCKSLORMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938747 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938747 SCANS=4966 52.917198 6400.379883 52.9179 9324.419922 52.919102 6336.339844 60.044201 240444.5 60.0476 3310.639893 62.059898 530541.0625 62.063599 3517.669922 88.039101 50190.789062 90.033997 3194.850098 98.999496 48948.78125 106.049698 43798.351562 119.060402 11857.959961 126.010399 2784352.5 127.017998 469470.21875 128.022598 5094.609863 141.022095 3154.870117 141.033905 12187.799805 147.055206 12496.730469 148.063004 2001903.5 149.066406 50993.03125 154.005295 51926.929688 155.036194 15619.30957 158.036804 4136.419922 168.008499 5683.600098 183.031906 171450.578125 184.039597 92338.546875 198.0215 3077.219971 215.058197 507378.46875 216.061295 14841.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013938748 PEPMASS=215.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monolinuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=LKJPSUCKSLORMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938748 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938748 SCANS=4967 60.044201 199144.734375 62.059799 227333.671875 90.0336 51483.378906 93.057098 20041.480469 98.999397 421449.875 119.060204 128676.351562 126.0103 3058966.75 127.017998 938324.0 131.060303 16164.179688 141.033798 17953.880859 147.055206 96148.90625 148.063004 1400128.75 149.066406 34973.660156 154.005203 24619.740234 183.031906 143698.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013938749 PEPMASS=215.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monolinuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=LKJPSUCKSLORMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938749 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938749 SCANS=4968 60.044102 121763.921875 62.059799 81777.117188 90.0336 120968.242188 91.041397 64678.539062 93.056999 43170.539062 98.999298 1429289.0 119.060204 417993.71875 126.010399 2133394.75 127.018097 1220405.25 147.055206 234575.28125 148.063004 615794.875 183.031998 111988.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013938750 PEPMASS=215.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monolinuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=LKJPSUCKSLORMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938750 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938750 SCANS=4969 58.0285 19542.460938 60.044201 65721.507812 62.059799 26997.619141 63.0228 19237.939453 65.038399 28195.880859 72.983704 91831.703125 81.033302 11408.419922 90.0336 128683.789062 91.041496 136670.4375 92.049301 99292.117188 93.057098 51767.160156 98.999397 2408733.5 100.007202 86233.117188 105.044502 19391.519531 119.060303 631666.1875 120.067299 14058.209961 126.010399 1014166.5 127.018204 1242236.625 128.021805 21911.140625 131.060303 25072.849609 140.026093 25537.210938 141.021301 13559.349609 147.055206 213891.90625 148.063004 171218.84375 183.031998 60549.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013938751 PEPMASS=215.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monolinuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=LKJPSUCKSLORMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938751 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938751 SCANS=4970 48.983799 8790.830078 52.9184 11521.30957 58.0285 34132.988281 60.044201 31165.150391 62.059799 8992.639648 63.022701 52449.839844 64.030602 8173.299805 65.0383 129091.953125 72.983704 296604.71875 81.033302 8211.290039 90.0336 90650.046875 91.041496 196402.6875 92.049202 253315.9375 93.057098 46727.800781 95.049004 7037.470215 98.999397 2640223.0 100.007202 200446.46875 105.044502 35848.671875 110.059799 21404.890625 114.0103 9794.44043 119.060204 634788.375 120.064003 8208.05957 126.010399 376445.65625 127.018204 921056.1875 128.021896 15604.730469 129.044601 12459.370117 131.060196 15143.650391 140.026001 23968.509766 141.021301 15135.05957 147.055206 111091.617188 148.063004 43654.851562 168.008408 6697.330078 183.031906 19130.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013938752 PEPMASS=215.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monolinuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=LKJPSUCKSLORMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938752 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938752 SCANS=4971 48.983799 25677.089844 51.0228 7618.009766 52.9184 11984.910156 58.0285 40983.078125 60.044201 13494.0 63.022701 101560.507812 64.030502 20951.339844 65.0383 335283.90625 72.983704 626760.5625 75.022697 14600.610352 78.0336 16873.580078 90.0336 56782.96875 91.041397 206785.84375 92.049202 358631.78125 93.057098 37252.359375 95.048897 10207.910156 98.999397 2271125.25 100.007202 240715.6875 105.044502 46338.28125 110.059799 27176.400391 114.0103 12469.30957 119.060204 492894.125 126.010399 126502.632812 127.018204 537072.5625 128.022095 9563.299805 129.044601 12495.450195 140.025894 12890.540039 141.021194 7994.029785 147.055206 43676.890625 148.062805 12621.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938753 PEPMASS=215.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monolinuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) INCHIAUX=LKJPSUCKSLORMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938753 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938753 SCANS=4972 48.983799 58036.699219 51.022701 28457.349609 58.0285 36478.71875 63.022701 148462.625 65.0383 297917.8125 72.983704 621805.1875 90.0336 55034.039062 91.041397 123141.320312 92.049202 176643.640625 98.999397 1533683.5 100.007202 109376.1875 119.060204 348915.5625 126.010399 318199.8125 127.018204 518899.28125 147.055206 75945.570312 148.063004 49397.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013938754 PEPMASS=315.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nuarimol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H INCHIAUX=SAPGTCDSBGMXCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938754 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938754 SCANS=4973 81.044296 33272.539062 243.036804 19311.939453 252.081604 64053.851562 288.058197 31257.960938 315.069397 450123.03125 316.072113 36769.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013938755 PEPMASS=315.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nuarimol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H INCHIAUX=SAPGTCDSBGMXCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938755 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938755 SCANS=4974 52.916901 10236.919922 81.044296 248896.453125 123.023697 24992.310547 138.994202 36410.578125 219.035507 13247.219727 235.031998 30997.830078 236.063202 29451.369141 243.037094 90389.109375 252.081802 252875.90625 253.085205 16440.300781 288.058685 28534.359375 315.069611 83744.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013938756 PEPMASS=315.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nuarimol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H INCHIAUX=SAPGTCDSBGMXCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938756 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938756 SCANS=4975 52.9193 11902.919922 54.033501 24850.869141 81.044403 367421.625 123.023697 79728.671875 138.994095 125277.242188 207.060303 25019.119141 208.067795 27424.220703 222.071198 15918.589844 224.0867 19938.060547 234.071198 11157.049805 235.031906 31875.949219 235.078796 13627.400391 236.063004 28009.179688 243.037003 99504.453125 252.081802 167062.1875 253.085098 13104.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013938757 PEPMASS=315.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nuarimol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H INCHIAUX=SAPGTCDSBGMXCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938757 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938757 SCANS=4976 52.918098 21083.339844 54.0336 52440.539062 81.044403 353166.78125 123.023903 122740.351562 123.034302 8394.849609 138.994293 206739.203125 139.005295 11007.540039 183.059601 7787.819824 184.066605 7269.279785 196.068405 7629.580078 207.060501 80409.453125 208.067902 53807.441406 217.021393 11801.179688 222.071503 28133.039062 224.087097 27713.980469 225.070694 17557.140625 234.071396 8818.019531 235.078995 13968.599609 236.0634 24840.710938 243.037399 42120.511719 252.081894 45125.121094 END IONS BEGIN IONS TITLE=CCMSLIB00013938758 PEPMASS=315.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nuarimol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H INCHIAUX=SAPGTCDSBGMXCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938758 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938758 SCANS=4977 52.918098 14465.480469 54.033501 84627.3125 81.044403 273720.6875 113.039398 16637.390625 123.023697 110961.5625 123.034698 28580.859375 129.009796 16784.410156 138.994202 186522.234375 139.0056 35239.589844 177.069595 9159.700195 183.059906 11941.410156 196.0681 19232.789062 207.060394 142000.15625 208.0672 39353.019531 217.021393 18083.130859 222.071304 27300.279297 224.087006 14638.69043 225.070694 14525.490234 234.071304 9911.620117 235.078903 11468.700195 236.063095 13684.19043 243.037506 11718.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013938759 PEPMASS=315.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nuarimol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H INCHIAUX=SAPGTCDSBGMXCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938759 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938759 SCANS=4978 52.917702 15363.849609 52.919102 10312.679688 54.033501 113341.320312 75.022598 11870.519531 81.044403 207466.40625 95.028801 8364.950195 110.999199 13484.19043 113.039398 38991.96875 123.023804 72410.359375 123.035004 52546.640625 129.009903 40604.101562 138.994202 124996.976562 139.0056 76374.203125 176.062103 9597.120117 183.059906 18033.330078 196.068207 32585.070312 207.060394 178148.296875 208.065598 16867.580078 217.021301 16600.0 222.071304 21287.650391 234.070999 12558.860352 END IONS BEGIN IONS TITLE=CCMSLIB00013938760 PEPMASS=315.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Nuarimol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl INCHI=InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H INCHIAUX=SAPGTCDSBGMXCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938760 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938760 SCANS=4979 54.033501 71201.703125 75.022598 55263.679688 81.044403 202021.09375 95.028702 8211.400391 110.999298 13979.019531 113.039299 30532.800781 123.023804 69239.796875 123.035004 35803.019531 129.009903 28724.070312 138.994202 105118.4375 139.005707 41455.390625 147.666306 18228.130859 147.676498 23948.580078 147.697098 25830.849609 147.707397 17594.580078 176.061996 7255.830078 181.044601 13570.870117 183.059906 12971.839844 187.054092 13326.450195 196.068207 18916.669922 205.044601 9020.879883 206.0522 11536.900391 207.060394 135122.984375 208.067093 31120.5 217.021194 11760.959961 222.071304 25354.150391 224.087006 16682.419922 225.071106 11709.790039 234.071198 16191.299805 235.079102 11297.5 236.063202 19582.429688 243.037292 36890.421875 252.082001 50338.878906 END IONS BEGIN IONS TITLE=CCMSLIB00013938761 PEPMASS=282.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ofurace_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(C1CCOC1=O)C(=O)CCl INCHI=InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 INCHIAUX=OWDLFBLNMPCXSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938761 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938761 SCANS=4980 121.0886 44848.070312 148.112 614324.0 160.112 1374849.0 161.115402 58616.558594 178.122498 808291.625 206.117493 183562.9375 224.083603 1520181.0 225.087006 76281.101562 236.083496 2341163.25 237.086899 130309.578125 254.094101 2419948.5 255.097504 142222.375 282.089111 203785.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938762 PEPMASS=282.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ofurace_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(C1CCOC1=O)C(=O)CCl INCHI=InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 INCHIAUX=OWDLFBLNMPCXSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938762 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938762 SCANS=4981 76.978798 87988.546875 121.088501 238401.328125 132.080795 119046.46875 145.088593 134161.828125 148.112 2116749.75 149.115402 85496.046875 160.112106 2987877.0 161.115402 136852.15625 178.086105 77553.929688 178.122604 2093108.0 179.1259 92737.820312 206.117493 58292.570312 224.083694 538222.0625 236.083603 574173.25 254.094193 120173.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013938763 PEPMASS=282.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ofurace_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(C1CCOC1=O)C(=O)CCl INCHI=InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 INCHIAUX=OWDLFBLNMPCXSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938763 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938763 SCANS=4982 48.983898 114897.617188 76.978798 214528.84375 121.0886 422403.8125 131.072906 149951.375 132.080704 426731.4375 134.096405 111788.109375 144.080795 208872.875 145.088593 649765.1875 148.112 2275776.75 149.115402 95411.859375 160.112106 3213416.25 161.115402 148164.703125 178.122604 1497608.625 179.1259 70863.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013938764 PEPMASS=282.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ofurace_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(C1CCOC1=O)C(=O)CCl INCHI=InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 INCHIAUX=OWDLFBLNMPCXSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938764 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938764 SCANS=4983 48.983898 236828.421875 76.978699 219948.15625 105.069801 171666.6875 117.057198 96957.796875 121.088501 502789.625 130.065094 195573.40625 131.072906 425267.5 132.080704 760452.25 134.096405 168984.09375 144.080795 575497.1875 145.088593 1281160.875 148.112 1766387.0 160.112106 2132511.25 161.115402 99428.570312 178.122604 386833.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013938765 PEPMASS=282.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ofurace_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(C1CCOC1=O)C(=O)CCl INCHI=InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 INCHIAUX=OWDLFBLNMPCXSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938765 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938765 SCANS=4984 48.9837 342297.59375 76.9786 148295.3125 79.054001 92127.1875 91.054001 100589.820312 103.054001 60530.261719 105.069702 452283.90625 106.064903 180734.4375 117.057098 238216.671875 118.064903 125934.453125 119.085403 61974.398438 120.080597 136073.9375 121.088402 462505.78125 128.061905 66033.679688 130.065002 533140.3125 131.0728 602970.5 131.084793 48975.089844 132.080597 796461.3125 133.088196 139474.15625 134.096207 150941.0625 143.085495 45435.300781 144.080704 999885.1875 145.088501 1260177.625 146.092697 54195.140625 148.112 941971.1875 149.115402 38559.199219 158.096405 67249.84375 160.112106 803082.875 178.122696 49323.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013938766 PEPMASS=282.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ofurace_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(C1CCOC1=O)C(=O)CCl INCHI=InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 INCHIAUX=OWDLFBLNMPCXSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938766 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938766 SCANS=4985 48.9837 442975.03125 76.9786 94605.039062 79.054001 246593.671875 91.054001 170579.046875 95.048897 113856.203125 103.0541 167799.71875 105.069702 649690.3125 106.064903 342508.09375 117.057098 385739.90625 118.064903 157060.453125 120.080597 215427.625 121.088501 323520.0625 128.061996 76382.140625 130.065094 937743.4375 131.0728 526280.5 132.080597 660803.9375 133.088196 128116.578125 134.096298 87813.03125 144.080704 1261425.0 145.088394 753070.5 148.112106 336882.59375 158.096405 52766.71875 160.112198 189135.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013938767 PEPMASS=282.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ofurace_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N(C1CCOC1=O)C(=O)CCl INCHI=InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 INCHIAUX=OWDLFBLNMPCXSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938767 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938767 SCANS=4986 48.983799 373791.5 51.0228 50047.269531 76.978699 96752.789062 77.038399 188310.4375 79.0541 194752.0625 90.046303 43596.808594 91.0541 158492.09375 95.049004 231238.203125 103.0541 185103.453125 105.044601 50080.589844 105.069702 316894.53125 106.065002 229114.203125 115.0541 63360.730469 117.057198 362294.6875 118.064903 90048.921875 120.080704 136258.625 121.088501 267990.53125 128.061996 51017.890625 130.065094 606336.875 131.0728 298181.375 132.080704 469082.75 133.088104 56048.0 134.096298 78328.796875 143.072906 51397.859375 144.080704 770552.0625 145.088501 641676.0625 148.112 746518.5625 149.115402 31322.189453 158.096405 41879.808594 160.112106 891694.625 161.115402 41410.800781 178.122604 206381.515625 END IONS BEGIN IONS TITLE=CCMSLIB00013938768 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenmedipham_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=CC(OC(=O)NC2=CC=CC(C)=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) INCHIAUX=IDOWTHOLJBTAFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938768 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938768 SCANS=4987 136.0392 1312436.25 137.042496 37978.871094 154.049805 299808.5 160.973297 74702.890625 168.065506 485476.5625 182.0811 365407.03125 232.000702 62112.050781 232.9944 224891.234375 301.03299 47729.558594 302.027191 147493.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013938769 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenmedipham_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=CC(OC(=O)NC2=CC=CC(C)=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) INCHIAUX=IDOWTHOLJBTAFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938769 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938769 SCANS=4988 52.917198 4612.0 52.918301 3669.370117 65.038399 7025.600098 70.039902 14463.870117 93.033302 17859.839844 108.044197 168385.078125 110.059998 11347.849609 111.0439 58881.75 121.039398 9908.360352 132.988907 5693.160156 136.0392 1783414.75 137.042496 55475.789062 146.059998 5736.799805 154.049805 263711.71875 155.053101 6423.259766 158.976303 69070.179688 159.979706 77833.242188 160.973297 405167.53125 164.070404 12284.099609 168.065506 72019.507812 174.952698 3234.370117 182.0811 37092.46875 218.978699 4397.490234 230.997406 7741.439941 232.000793 32558.570312 232.994507 128716.226562 302.0271 7598.140137 END IONS BEGIN IONS TITLE=CCMSLIB00013938770 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenmedipham_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=CC(OC(=O)NC2=CC=CC(C)=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) INCHIAUX=IDOWTHOLJBTAFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938770 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938770 SCANS=4989 52.9174 13218.049805 52.9193 5955.990234 52.9198 2662.310059 65.0383 73889.460938 70.039703 10882.209961 80.049202 27711.070312 81.033302 20131.130859 92.049301 10818.620117 93.033302 62505.890625 108.044197 417831.3125 109.047302 7897.5 110.059799 27337.519531 111.0438 221367.890625 112.047302 4497.759766 121.039398 47142.5 136.0392 1316767.75 137.042496 38090.789062 146.059799 4840.97998 154.049805 81270.453125 158.976303 94723.132812 159.979706 108338.421875 160.973297 574840.9375 164.070602 2770.76001 168.065598 4215.930176 174.952606 8599.740234 218.979095 7595.959961 232.001099 3354.909912 232.994904 15467.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013938771 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenmedipham_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=CC(OC(=O)NC2=CC=CC(C)=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) INCHIAUX=IDOWTHOLJBTAFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938771 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938771 SCANS=4990 52.917198 7515.950195 52.918098 10924.94043 52.9189 4496.209961 52.919701 4313.77002 53.038399 5293.870117 65.035004 828.909973 65.0383 216882.734375 65.042397 2940.27002 66.041702 2163.310059 70.039703 8959.55957 80.049202 60303.390625 81.028603 956.460022 81.033203 51948.050781 82.064903 2669.199951 90.033699 4851.799805 91.054001 1711.01001 92.049202 19381.410156 93.027199 2306.73999 93.033203 95049.96875 94.041298 1267.369995 95.048599 1572.119995 108.044197 498839.28125 108.052696 2451.169922 109.047302 7367.009766 109.053001 2641.540039 110.059799 35413.359375 111.0438 340013.71875 112.047203 7048.740234 121.039398 76246.539062 122.999199 3208.0 124.002998 733.030029 124.9963 2252.120117 136.0392 653834.25 136.050507 1257.219971 136.075699 1566.75 137.042603 19969.810547 146.059906 2877.790039 154.049698 13746.639648 158.976196 97246.59375 158.991196 1176.420044 159.979599 102034.867188 160.973206 552655.5625 161.482407 739.330017 172.955505 2686.110107 173.958893 2395.290039 174.952606 18630.140625 174.967697 946.27002 218.978897 2719.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013938772 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenmedipham_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=CC(OC(=O)NC2=CC=CC(C)=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) INCHIAUX=IDOWTHOLJBTAFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938772 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938772 SCANS=4991 52.919102 13678.709961 53.038399 13847.849609 65.0383 349589.875 80.049202 86560.789062 81.033203 87807.328125 92.049202 21462.519531 93.033203 95219.421875 108.044197 386562.0625 110.059799 29302.029297 111.0438 349168.84375 121.039398 81308.921875 122.999397 22078.060547 124.996498 15941.589844 136.0392 222246.421875 158.976196 80310.34375 159.979599 93199.96875 160.973206 495520.15625 174.952499 23483.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013938773 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenmedipham_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=CC(OC(=O)NC2=CC=CC(C)=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) INCHIAUX=IDOWTHOLJBTAFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938773 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938773 SCANS=4992 53.0383 22270.539062 65.0383 440391.25 80.049202 98210.078125 81.033203 109417.390625 89.0383 17962.769531 92.049202 15897.519531 93.033203 65501.410156 108.044197 204231.984375 110.059799 17323.460938 111.0438 246943.46875 121.039398 59843.589844 122.999397 54116.429688 124.006401 16600.730469 124.996399 40382.628906 126.004303 15532.929688 136.039093 57077.839844 158.976196 58047.128906 159.979599 65279.03125 160.973206 350133.125 174.952393 14963.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013938774 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phenmedipham_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=CC(OC(=O)NC2=CC=CC(C)=C2)=CC=C1 INCHI=InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) INCHIAUX=IDOWTHOLJBTAFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938774 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938774 SCANS=4993 53.038399 19771.5 65.0383 261812.265625 80.049202 60375.480469 81.033203 64466.558594 89.0383 53528.359375 93.033203 35114.851562 108.044197 232863.109375 110.0597 17424.679688 111.0438 201486.796875 121.039398 47950.238281 122.999397 32023.330078 124.996399 24651.160156 136.0392 280878.8125 147.673904 36462.128906 147.696701 24143.339844 147.707306 22782.740234 158.976196 50001.488281 159.979599 57972.808594 160.973206 305728.625 END IONS BEGIN IONS TITLE=CCMSLIB00013938775 PEPMASS=293.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3 INCHIAUX=YVPSNUIHHFTTRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938775 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938775 SCANS=4994 52.917301 6014.660156 52.9189 11246.799805 114.961098 832249.3125 124.982002 9805.049805 132.971695 17454.960938 142.938293 108325.671875 142.992493 556837.9375 170.969696 102091.789062 171.023895 924797.9375 172.026703 16330.790039 199.001297 33867.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013938776 PEPMASS=293.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3 INCHIAUX=YVPSNUIHHFTTRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938776 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938776 SCANS=4995 46.9949 5075.319824 52.9179 7523.450195 52.9188 8237.150391 96.9505 88380.710938 98.984001 15918.849609 114.961197 1727333.625 124.981903 28288.099609 142.9384 193914.6875 142.992493 366506.84375 158.933304 7055.490234 170.969696 26474.089844 171.023895 135505.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013938777 PEPMASS=293.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3 INCHIAUX=YVPSNUIHHFTTRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938777 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938777 SCANS=4996 46.994801 30081.089844 52.9174 13995.759766 52.918598 5157.680176 52.919601 5763.740234 64.9785 8027.930176 96.9505 147783.40625 98.983902 31812.970703 114.961098 2026885.75 115.960403 3887.290039 124.981796 6810.419922 142.9384 151310.65625 142.950699 4674.47998 142.992493 78897.84375 171.023804 10345.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013938778 PEPMASS=293.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3 INCHIAUX=YVPSNUIHHFTTRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938778 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938778 SCANS=4997 46.994801 45870.109375 52.9175 10859.839844 52.918999 7312.859863 64.9785 27005.240234 96.9505 181110.40625 98.983902 74132.601562 114.961098 1898084.0 142.938293 67439.953125 142.992401 5223.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013938779 PEPMASS=293.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3 INCHIAUX=YVPSNUIHHFTTRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938779 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938779 SCANS=4998 44.979198 5209.790039 46.994801 47200.898438 52.917702 10399.259766 52.918598 11020.519531 64.9785 71308.78125 78.939903 19400.449219 96.9505 186826.984375 98.984001 142589.40625 114.961098 1620433.0 142.9384 21704.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013938780 PEPMASS=293.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phorate sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3 INCHIAUX=YVPSNUIHHFTTRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938780 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938780 SCANS=4999 44.979198 6656.100098 46.967999 17090.330078 46.994801 45300.0 52.917198 14128.230469 52.918499 6014.859863 52.919498 9924.830078 64.978401 142512.625 78.939903 32127.150391 96.9505 178414.984375 98.983902 190699.078125 114.961098 1272661.625 114.970398 4440.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013938781 PEPMASS=293.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phorate sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCS(=O)(=O)CC INCHI=InChI=1S/C7H17O4PS3/c1-4-10-12(13,11-5-2)14-7-15(8,9)6-3/h4-7H2,1-3H3 INCHIAUX=YVPSNUIHHFTTRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938781 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938781 SCANS=5000 64.978401 143405.078125 78.940002 43777.398438 96.9505 62285.378906 98.983902 138620.015625 114.961098 1193345.0 142.938507 29680.470703 147.664703 7702.850098 147.671402 24338.339844 147.679504 15029.870117 147.695404 19927.330078 147.702896 19219.169922 147.713394 7227.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938782 PEPMASS=302.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet oxon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO5PS/c1-16-18(15,17-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=BEMXOWRVWRNPPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938782 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938782 SCANS=5001 52.9175 12014.209961 52.918499 6966.470215 52.919701 5496.189941 76.031303 13243.19043 77.0392 20939.429688 104.026199 14855.580078 133.028397 23086.779297 159.537003 20822.550781 160.039307 15889473.0 160.544098 20839.310547 161.042603 627716.875 162.054901 11739.589844 178.050095 32760.980469 192.065506 11444.200195 207.065094 7101.5 222.075394 7501.740234 302.024597 7016.859863 END IONS BEGIN IONS TITLE=CCMSLIB00013938783 PEPMASS=302.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet oxon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO5PS/c1-16-18(15,17-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=BEMXOWRVWRNPPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938783 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938783 SCANS=5002 51.0228 22667.169922 52.917099 6452.629883 52.918301 10529.009766 52.919399 8219.25 76.031197 13793.179688 77.038399 197902.828125 95.048897 362209.125 102.033798 10145.120117 104.025597 122904.28125 104.049301 108978.851562 105.033302 514298.625 105.044601 74891.210938 106.036697 13396.830078 120.044296 16864.720703 130.028702 280863.5625 130.039597 41088.820312 131.031906 7631.939941 132.044296 123456.1875 133.028305 1920722.5 134.031693 63927.101562 159.536606 11859.389648 160.039307 11557855.0 160.544693 11984.269531 161.042603 467867.75 END IONS BEGIN IONS TITLE=CCMSLIB00013938784 PEPMASS=302.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet oxon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO5PS/c1-16-18(15,17-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=BEMXOWRVWRNPPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938784 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938784 SCANS=5003 50.015099 14053.549805 51.022701 154781.453125 52.9175 12649.669922 66.046204 19008.150391 67.054001 9055.0 75.022797 10112.669922 76.0308 23659.119141 77.0383 619066.4375 78.041702 13372.089844 92.049301 8007.120117 94.041199 12137.650391 95.048897 1106666.125 96.052399 25189.439453 102.033699 35983.871094 104.025497 314633.15625 104.049301 255438.3125 105.033401 1248894.125 105.044601 235907.8125 106.036697 32151.109375 120.044296 56772.910156 130.028702 538797.875 130.039795 109039.40625 131.032196 16019.530273 132.044403 240437.3125 133.028305 3698788.0 134.031693 130910.3125 159.538803 8032.990234 160.039398 6587630.5 160.542694 9070.089844 161.042694 265276.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013938785 PEPMASS=302.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet oxon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO5PS/c1-16-18(15,17-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=BEMXOWRVWRNPPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938785 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938785 SCANS=5004 51.022701 479517.5625 77.0383 1254117.0 95.048897 2127366.25 102.033699 77088.1875 104.025497 563847.125 104.049301 349515.8125 105.033401 2087285.75 105.044502 467623.53125 120.044296 116778.289062 130.028702 523279.65625 130.039902 203695.125 132.044296 214986.953125 133.028305 3401939.0 134.031693 120071.117188 160.039307 2432788.5 161.042694 96224.25 END IONS BEGIN IONS TITLE=CCMSLIB00013938786 PEPMASS=302.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet oxon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO5PS/c1-16-18(15,17-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=BEMXOWRVWRNPPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938786 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938786 SCANS=5005 50.0149 138408.90625 51.022701 979392.0 66.046204 123867.921875 76.030502 116939.59375 77.0383 1884392.5 95.048897 3051071.75 96.052299 79016.28125 102.033699 124387.578125 104.025497 733867.8125 104.049301 257884.671875 105.033401 1931926.375 105.044502 665817.75 120.044296 155333.015625 130.028702 290398.46875 130.039902 255940.765625 132.044296 111580.539062 133.028305 1774114.625 160.039307 633281.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013938787 PEPMASS=302.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phosmet oxon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO5PS/c1-16-18(15,17-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=BEMXOWRVWRNPPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938787 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938787 SCANS=5006 50.0149 302751.125 51.022701 1164129.75 66.046097 130981.898438 76.030502 161317.90625 77.0383 1060878.0 95.048897 1823809.0 104.025497 406862.65625 104.049301 166037.65625 105.033302 1052703.75 105.044502 423152.46875 130.028595 267865.96875 130.039902 141381.421875 132.044296 113341.71875 133.028305 1780591.125 160.039307 3148149.25 161.042603 125371.632812 END IONS BEGIN IONS TITLE=CCMSLIB00013938788 PEPMASS=302.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet oxon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO5PS/c1-16-18(15,17-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=BEMXOWRVWRNPPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938788 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938788 SCANS=5007 50.0154 11219.639648 51.023102 11857.919922 51.7257 1036.890015 51.776901 914.340027 52.916199 2260.530029 52.916801 4920.089844 52.9175 1513.23999 52.918098 2358.419922 52.9188 9012.009766 52.919498 1446.47998 52.919899 1194.47998 52.920601 1420.969971 54.519699 881.549988 56.0107 1237.02002 56.013401 10996.389648 56.371799 1068.660034 58.7579 936.080017 58.8517 1042.660034 59.5084 993.650024 61.729801 1039.329956 63.1549 864.080017 63.618301 982.390015 65.868401 1058.900024 68.860298 1040.810059 68.906898 1074.75 69.287102 1438.189941 72.674896 1106.390015 73.001701 1219.099976 73.018997 1041.680054 73.048103 1224.420044 74.015602 1365.109985 74.546303 1033.339966 75.023499 4608.240234 75.701103 1056.540039 76.027 1100.349976 76.031303 30380.679688 77.038902 77016.03125 77.042503 951.530029 78.564499 1189.25 78.772499 1063.219971 83.176903 1086.800049 85.0 837.23999 87.3508 1109.890015 88.739799 1175.959961 89.309998 1117.939941 91.255699 1069.98999 95.004402 1026.959961 95.043999 993.909973 95.048897 71684.726562 96.5868 1097.130005 102.034798 1391.209961 104.026001 63206.199219 104.033203 1267.459961 104.049301 45662.578125 105.0261 1510.209961 105.033401 160035.875 105.041801 3244.090088 105.0448 14979.759766 111.450203 1068.670044 121.304199 1032.050049 123.935501 1253.22998 130.028702 158210.28125 130.039307 10490.030273 131.031601 4183.029785 132.044296 58058.839844 133.028397 1096024.5 134.031906 34272.578125 137.442398 1083.290039 141.470093 1106.920044 154.677704 2189.340088 159.031906 5246.459961 159.527298 5430.410156 159.535995 25807.220703 159.543396 9982.349609 160.039398 31921026.0 160.5383 9890.400391 160.545197 27113.230469 160.554398 5751.439941 161.042603 1261741.375 161.058105 1004.369995 162.056503 1305.699951 174.195496 1220.579956 178.050797 8737.75 180.040802 1119.410034 192.066193 1413.819946 207.067596 1393.359985 225.877197 1300.040039 234.500702 1271.849976 END IONS BEGIN IONS TITLE=CCMSLIB00013938789 PEPMASS=341.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaphenthion_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 INCHIAUX=CXJSOEPQXUCJSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938789 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938789 SCANS=5008 52.9175 11530.30957 52.918999 13975.669922 114.961098 4052.110107 189.065796 243932.296875 190.069305 10556.089844 205.042999 86252.789062 233.0746 5542.910156 285.009705 11696.219727 313.041199 26286.730469 341.072388 91746.070312 342.074493 6957.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013938790 PEPMASS=341.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaphenthion_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 INCHIAUX=CXJSOEPQXUCJSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938790 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938790 SCANS=5009 40.961102 4757.649902 52.9175 6774.379883 52.9193 5914.600098 92.049301 10303.30957 114.961197 27422.259766 171.055496 4324.189941 188.016098 2623.139893 189.065704 429334.59375 190.068893 18371.25 205.042801 188904.203125 206.046097 7846.120117 233.074493 5299.339844 266.998505 2971.629883 285.009491 4132.470215 END IONS BEGIN IONS TITLE=CCMSLIB00013938791 PEPMASS=341.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaphenthion_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 INCHIAUX=CXJSOEPQXUCJSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938791 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938791 SCANS=5010 40.960999 4859.359863 52.917599 15231.55957 52.919102 12405.290039 65.038498 2507.389893 92.049301 89564.21875 96.950401 5268.720215 109.010803 1790.130005 114.961197 52741.03125 143.060303 18645.339844 144.044403 3197.780029 154.677505 1274.410034 171.055099 19405.179688 172.0392 11128.889648 177.048599 3306.5 187.033401 1602.280029 188.016602 1987.900024 189.065796 347961.21875 190.068893 16223.540039 205.042892 115731.617188 206.046005 3837.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013938792 PEPMASS=341.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaphenthion_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 INCHIAUX=CXJSOEPQXUCJSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938792 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938792 SCANS=5011 40.960999 5470.009766 52.917301 9956.910156 52.9189 15953.839844 52.919701 2594.889893 65.0383 18357.380859 92.049202 214014.421875 95.048897 3913.959961 96.9505 9219.709961 109.0103 6196.419922 111.984703 2183.909912 114.961098 76274.617188 119.060097 3004.290039 143.060196 45873.269531 144.044296 19844.599609 161.070801 2444.439941 171.055298 22681.789062 172.039093 17005.050781 172.061096 2779.02002 177.047607 5231.399902 188.016296 2273.409912 189.065796 153602.484375 189.084503 2188.389893 190.068802 5784.879883 205.042999 32057.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013938793 PEPMASS=341.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaphenthion_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 INCHIAUX=CXJSOEPQXUCJSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938793 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938793 SCANS=5012 52.917702 16705.480469 52.919102 9329.959961 65.0383 64657.75 92.049202 243437.265625 95.048897 12480.269531 96.9505 10556.620117 109.010597 6260.419922 114.961098 83533.140625 116.049301 7068.660156 119.060097 5586.669922 143.060196 47593.128906 144.044205 28724.320312 171.055206 13530.019531 172.0392 10089.160156 189.065704 41513.441406 END IONS BEGIN IONS TITLE=CCMSLIB00013938794 PEPMASS=341.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridaphenthion_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 INCHIAUX=CXJSOEPQXUCJSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938794 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938794 SCANS=5013 52.917801 19448.919922 52.919399 6879.950195 65.0383 116208.9375 77.038399 6735.700195 92.049202 178406.625 93.057198 7318.72998 95.048897 17282.519531 96.9505 11945.320312 114.961098 81234.671875 116.049202 12326.80957 143.060196 27781.369141 144.044296 21405.880859 171.055206 6272.02002 189.065994 5986.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013938795 PEPMASS=341.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyridaphenthion_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1 INCHI=InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 INCHIAUX=CXJSOEPQXUCJSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938795 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938795 SCANS=5014 64.978401 8781.80957 65.0383 81054.3125 77.0383 8415.509766 92.049103 131497.546875 93.057098 5939.220215 95.048798 14791.169922 96.950401 6857.149902 109.010597 3190.350098 114.961098 66227.539062 116.049004 3509.169922 143.060104 25702.509766 144.044205 12947.400391 147.659393 4591.140137 147.667206 19039.810547 147.672302 6539.22998 147.677902 25244.259766 147.695404 7171.040039 147.699295 19295.640625 147.704498 6146.810059 147.709503 13223.219727 171.055099 10859.19043 172.039001 6314.910156 189.065704 101272.007812 205.042892 30781.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013938796 PEPMASS=207.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridafol; Pyridate metabolite_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC(Cl)=NN=C1C1=CC=CC=C1 INCHI=InChI=1S/C10H7ClN2O/c11-9-6-8(14)10(13-12-9)7-4-2-1-3-5-7/h1-6H,(H,12,14) INCHIAUX=ZUSHSDOEVHPTCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938796 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938796 SCANS=5015 52.9165 1197.569946 52.917099 5445.410156 52.917702 7347.029785 52.918598 5347.25 52.9193 5798.459961 52.919899 2120.0 63.723202 636.440002 68.013 30308.589844 77.034599 673.830017 77.0392 6858.430176 94.596703 640.76001 95.048798 24827.599609 103.556297 614.719971 103.989502 19081.130859 104.049202 251258.125 105.044601 2317.169922 105.052498 2348.820068 116.048302 956.799988 136.179306 661.469971 140.026199 964.25 144.044098 4595.0 159.044495 863.280029 161.015305 3333.5 161.095795 892.01001 166.174393 634.539978 171.055801 1141.670044 177.054306 2023.709961 179.036896 39113.148438 189.065506 1218.97998 206.293503 7869.930176 207.031998 6103848.5 207.111404 672.799988 207.774796 8150.200195 208.035004 185840.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013938797 PEPMASS=207.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridafol; Pyridate metabolite_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC(Cl)=NN=C1C1=CC=CC=C1 INCHI=InChI=1S/C10H7ClN2O/c11-9-6-8(14)10(13-12-9)7-4-2-1-3-5-7/h1-6H,(H,12,14) INCHIAUX=ZUSHSDOEVHPTCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938797 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938797 SCANS=5016 40.0182 1319.469971 43.017799 5770.859863 50.015202 297.480011 51.023102 2004.51001 52.915798 523.140015 52.916801 1274.699951 52.917301 1197.670044 52.9179 2164.159912 52.918701 2704.77002 52.919399 2350.419922 52.919899 580.98999 52.920502 337.730011 61.979099 18317.859375 61.982601 288.209991 63.994701 388.040009 68.012901 311763.59375 69.016296 1874.790039 75.994797 461.299988 77.038498 85370.648438 78.041801 917.570007 91.054001 2451.330078 95.043404 390.649994 95.049004 236204.5 96.052399 3095.909912 103.041397 718.539978 103.053902 1047.98999 103.785202 513.48999 103.982803 532.659973 103.9897 130357.476562 104.049301 1247300.625 104.315002 267.309998 105.044601 54699.960938 105.052803 24403.240234 115.0541 13992.55957 116.049202 20786.380859 116.059303 402.779999 116.061897 382.049988 117.057701 1470.48999 118.065102 3627.060059 125.0159 253.350006 126.046402 23817.679688 126.056396 526.51001 134.059998 559.619995 138.010406 22666.400391 140.026199 13521.200195 143.060394 20503.900391 144.044098 47074.621094 144.0681 5129.839844 145.048798 246.449997 152.026398 1896.050049 159.043701 1144.400024 161.015305 34110.460938 161.030106 268.399994 171.055405 21882.369141 179.037094 148943.0 180.040298 2437.600098 189.065704 8460.549805 206.0242 306.980011 206.292404 1485.01001 207.032104 2416776.75 207.054092 272.109985 207.776794 1182.72998 208.035202 75613.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013938798 PEPMASS=207.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridafol; Pyridate metabolite_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC(Cl)=NN=C1C1=CC=CC=C1 INCHI=InChI=1S/C10H7ClN2O/c11-9-6-8(14)10(13-12-9)7-4-2-1-3-5-7/h1-6H,(H,12,14) INCHIAUX=ZUSHSDOEVHPTCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938798 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938798 SCANS=5017 40.018101 9331.030273 43.0177 14281.19043 51.0228 11047.5 52.917099 4549.02002 52.918301 12840.44043 52.919399 4498.689941 61.979 70528.8125 68.012901 898156.5 69.016197 7710.77002 75.994698 3751.699951 77.038399 303213.90625 78.041702 4178.089844 91.054001 13528.169922 95.048897 803655.8125 96.052299 12743.259766 103.054001 6081.580078 103.989601 168103.625 104.049301 1167129.5 105.044502 190962.359375 105.052696 25754.75 115.054001 37938.878906 116.049301 69486.117188 116.060997 4323.029785 117.057098 7804.740234 118.064903 8352.120117 126.046303 108233.726562 138.010406 58841.050781 140.026001 20457.179688 143.060303 41505.019531 144.044205 62923.578125 144.067993 17009.640625 161.015198 33756.121094 171.055298 13829.650391 179.037003 108552.132812 189.065903 5975.5 207.032104 542504.6875 208.035095 15286.799805 END IONS BEGIN IONS TITLE=CCMSLIB00013938799 PEPMASS=207.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridafol; Pyridate metabolite_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC(Cl)=NN=C1C1=CC=CC=C1 INCHI=InChI=1S/C10H7ClN2O/c11-9-6-8(14)10(13-12-9)7-4-2-1-3-5-7/h1-6H,(H,12,14) INCHIAUX=ZUSHSDOEVHPTCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938799 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938799 SCANS=5018 40.018002 27345.179688 43.0177 15711.389648 51.022701 43209.890625 52.917801 8404.269531 52.918999 8258.75 61.979 114584.8125 68.012901 1229549.875 69.016197 10406.089844 77.038399 460007.0625 89.0383 16574.480469 91.054001 19493.650391 95.048897 1139324.75 96.052299 19515.210938 103.989601 97525.859375 104.049301 463571.25 105.044502 265908.96875 105.052498 12420.30957 115.0541 46002.03125 116.049301 79597.570312 117.057098 13426.480469 126.046303 177759.6875 138.010406 46074.769531 140.026093 9523.379883 143.060303 26142.289062 144.044205 27131.140625 144.0681 16115.049805 161.015198 8973.679688 179.037094 25575.320312 207.032104 58053.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013938800 PEPMASS=207.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridafol; Pyridate metabolite_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC(Cl)=NN=C1C1=CC=CC=C1 INCHI=InChI=1S/C10H7ClN2O/c11-9-6-8(14)10(13-12-9)7-4-2-1-3-5-7/h1-6H,(H,12,14) INCHIAUX=ZUSHSDOEVHPTCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938800 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938800 SCANS=5019 40.018002 54271.359375 43.0177 13059.400391 51.022701 132185.703125 61.979 135016.4375 68.012901 1230169.875 77.038399 516073.875 89.0383 38793.75 91.054001 19203.580078 95.048897 1117070.75 96.052299 19180.119141 103.989601 40843.769531 104.049301 153652.8125 105.044502 261198.40625 115.0541 40366.230469 116.049301 52202.359375 117.057098 13432.650391 126.046303 195224.328125 138.010406 18324.630859 END IONS BEGIN IONS TITLE=CCMSLIB00013938801 PEPMASS=207.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridafol; Pyridate metabolite_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC(Cl)=NN=C1C1=CC=CC=C1 INCHI=InChI=1S/C10H7ClN2O/c11-9-6-8(14)10(13-12-9)7-4-2-1-3-5-7/h1-6H,(H,12,14) INCHIAUX=ZUSHSDOEVHPTCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938801 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938801 SCANS=5020 40.018002 87424.632812 50.0149 20068.419922 51.022701 303417.59375 61.979 139616.421875 68.012901 1086032.25 77.0383 495897.8125 89.0383 52941.308594 95.048897 915048.6875 104.049301 66762.273438 105.044502 209483.40625 115.0541 32420.050781 116.049202 24308.419922 126.046303 166767.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013938802 PEPMASS=207.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyridafol; Pyridate metabolite_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC(Cl)=NN=C1C1=CC=CC=C1 INCHI=InChI=1S/C10H7ClN2O/c11-9-6-8(14)10(13-12-9)7-4-2-1-3-5-7/h1-6H,(H,12,14) INCHIAUX=ZUSHSDOEVHPTCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938802 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938802 SCANS=5021 48.983799 10199.94043 50.0149 85642.796875 51.022701 427595.375 51.025501 10295.0 61.979 118566.828125 63.022701 13362.370117 68.012901 812329.0 74.0149 19415.269531 77.0383 229371.265625 89.0383 30491.599609 95.048897 758318.5 96.052299 12063.570312 98.0149 10124.679688 103.989601 31404.609375 104.049301 141309.28125 105.044502 179699.015625 115.0541 24827.970703 116.049301 27112.359375 126.046303 105407.890625 138.010406 14025.299805 147.663193 12208.700195 147.671204 21126.0 147.678299 14744.160156 147.695496 19537.769531 147.702896 20563.539062 207.032104 13117.780273 END IONS BEGIN IONS TITLE=CCMSLIB00013938803 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrifenox_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(CC1=CC=CN=C1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3 INCHIAUX=CKPCAYZTYMHQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938803 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938803 SCANS=5022 60.044201 44677.578125 62.059799 74409.976562 93.056999 866045.1875 94.060402 17814.580078 182.024002 203070.984375 184.021103 62202.75 205.918701 232567.28125 206.925598 30305.580078 294.966492 66957.953125 295.0401 332070.78125 296.042908 17681.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013938804 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrifenox_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(CC1=CC=CN=C1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3 INCHIAUX=CKPCAYZTYMHQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938804 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938804 SCANS=5023 52.918701 3744.840088 60.044201 42742.550781 62.059799 38997.46875 88.039101 4163.319824 92.0494 4741.459961 93.057098 1566893.375 94.060402 34394.820312 125.002502 27852.630859 126.999496 7921.779785 153.021301 18453.119141 155.018295 5188.160156 170.949997 5303.850098 178.907394 5125.540039 181.016098 15933.05957 182.024002 158926.5625 183.027695 7325.140137 184.021103 48697.738281 195.996094 11658.629883 205.918594 285698.75 206.925995 73056.148438 227.971298 4930.560059 262.940094 9661.639648 263.013702 4053.709961 295.040314 18389.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013938805 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrifenox_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(CC1=CC=CN=C1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3 INCHIAUX=CKPCAYZTYMHQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938805 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938805 SCANS=5024 52.916901 4992.149902 52.918098 10642.740234 52.919201 9790.759766 60.044201 30141.230469 62.059799 17042.679688 66.046204 3780.280029 67.041397 6388.640137 92.049301 14614.709961 93.056999 1614332.125 94.060402 34508.078125 118.052498 3379.459961 125.002502 113809.21875 126.999496 34744.929688 127.017601 3163.419922 147.055206 2914.399902 153.021301 56296.53125 154.027405 2831.570068 155.018295 16812.259766 165.021301 4766.140137 168.952103 9385.219727 170.950104 30004.310547 178.9077 32240.449219 181.016205 35004.871094 182.023895 65070.449219 183.013 9529.530273 184.020996 19843.580078 195.996002 7357.27002 205.918701 190372.3125 206.9263 95654.546875 227.970795 2372.23999 262.940491 8185.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938806 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrifenox_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(CC1=CC=CN=C1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3 INCHIAUX=CKPCAYZTYMHQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938806 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938806 SCANS=5025 52.917 7278.259766 52.918098 7634.779785 52.919201 11791.790039 60.044201 20189.660156 62.059799 7214.560059 63.0228 2084.110107 65.038399 4159.27002 66.046204 15196.480469 67.041397 18137.669922 90.0336 14167.980469 92.049202 34400.5 93.056999 1550976.5 94.060402 35552.101562 98.999397 4926.660156 118.052399 5860.240234 123.994698 4857.680176 125.002502 178743.046875 126.009804 9578.759766 126.999603 57802.628906 127.017601 4275.560059 128.007202 2940.149902 144.020996 4874.299805 153.021301 79772.210938 154.026306 2033.719971 155.018402 25675.890625 165.021194 3665.97998 167.000793 2552.570068 168.952103 16681.929688 169.942093 3721.419922 170.949997 50146.679688 178.907806 66673.390625 181.016205 30801.150391 182.023804 20260.460938 183.013397 8250.969727 184.020905 5410.689941 198.968994 3106.909912 205.918701 74297.117188 206.926498 83844.742188 262.940399 4186.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013938807 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrifenox_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(CC1=CC=CN=C1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3 INCHIAUX=CKPCAYZTYMHQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938807 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938807 SCANS=5026 43.017799 2920.929932 52.917 6894.839844 52.9179 8905.30957 52.918999 9016.610352 58.028702 2129.669922 60.044201 10750.990234 62.059898 2157.709961 63.0228 13286.370117 65.038399 11925.429688 66.046204 37850.578125 67.041397 44945.261719 72.983803 2694.149902 81.033302 5417.109863 90.0336 50208.691406 91.041901 2864.790039 92.049301 83570.8125 93.057098 1393590.625 94.060402 31700.560547 96.983803 3346.25 97.991699 4749.029785 98.999397 17738.800781 100.996498 5985.0 108.044296 5771.169922 117.044502 2721.01001 118.052399 12445.259766 118.931297 4432.799805 123.994698 3623.969971 125.002602 180732.90625 126.010002 19873.730469 126.999603 57128.359375 127.017097 2569.77002 128.007294 6126.839844 128.891998 4225.279785 144.021194 7217.189941 145.050903 4197.77002 153.021301 81289.273438 155.018295 26438.880859 163.0056 2555.860107 168.952103 17673.849609 169.942307 2316.580078 170.949997 56273.589844 178.907806 77929.703125 181.016205 18419.160156 182.023499 5440.950195 183.013397 5377.75 205.918594 18815.230469 206.926498 46871.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013938808 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrifenox_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(CC1=CC=CN=C1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3 INCHIAUX=CKPCAYZTYMHQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938808 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938808 SCANS=5027 52.9174 12678.740234 52.9184 8162.620117 52.9198 6899.220215 60.044201 5664.450195 62.0149 3338.399902 63.022701 39302.601562 65.0383 24919.519531 66.046204 75399.140625 67.041397 81005.679688 72.983704 11376.320312 81.033302 10307.929688 89.025703 4015.969971 90.0336 84938.601562 91.041603 7454.240234 92.049202 162725.265625 93.056999 1123891.875 94.060402 25130.369141 96.044197 7705.109863 96.983704 9049.030273 97.9916 10839.860352 98.999298 38890.601562 99.988602 3183.959961 100.996399 11447.290039 108.044098 9195.790039 116.932999 3215.409912 117.044502 6905.339844 118.052399 20212.789062 118.931198 10320.889648 125.002502 131305.796875 126.009903 16290.160156 126.999496 40429.539062 128.007202 4783.140137 128.891998 10504.469727 139.989502 3628.550049 144.020798 4661.040039 145.050903 7220.339844 152.891907 4388.319824 153.021301 59830.511719 155.018295 17253.330078 168.951996 14333.730469 170.949997 38745.96875 178.907806 61605.800781 181.016098 7707.620117 205.918594 3705.060059 206.926605 19779.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013938809 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyrifenox_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON=C(CC1=CC=CN=C1)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3 INCHIAUX=CKPCAYZTYMHQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938809 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938809 SCANS=5028 62.0149 10393.799805 63.022701 56195.148438 65.0383 53185.03125 66.046097 62816.269531 67.041397 68310.648438 72.983704 21800.199219 90.033501 49432.070312 92.049202 159976.84375 93.056999 915320.0 94.060402 18961.039062 98.999298 22147.330078 118.052299 13019.839844 125.002502 99565.023438 126.999496 31551.710938 147.662399 10512.30957 147.671204 24358.839844 147.678299 13284.110352 147.695297 21573.900391 147.703506 21200.439453 147.7108 11469.049805 153.021194 46359.898438 155.018295 13099.860352 168.952103 10807.55957 170.949997 32526.410156 178.907806 48768.371094 181.016205 14737.209961 182.023697 10781.94043 205.918701 47335.511719 206.926498 52328.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013938810 PEPMASS=249.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thionazin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=CC=N1 INCHI=InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3 INCHIAUX=IRVDMKJLOCGUBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938810 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938810 SCANS=5029 52.916698 2452.709961 52.917801 12712.650391 52.918999 6881.529785 52.9198 1942.329956 97.039299 176165.84375 113.016502 515665.625 114.019897 3136.040039 114.960999 279456.875 114.970497 2076.73999 124.981697 2483.26001 125.070602 5281.180176 132.971802 4937.930176 141.047394 3816.179932 142.992401 8443.530273 171.023697 42031.53125 174.972397 14680.379883 192.983002 345302.625 193.985397 5023.859863 203.004303 1500.060059 221.014496 89393.507812 222.016602 1589.599976 249.045898 75249.546875 249.157394 6361.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013938811 PEPMASS=249.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thionazin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=CC=N1 INCHI=InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3 INCHIAUX=IRVDMKJLOCGUBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938811 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938811 SCANS=5030 52.9179 10664.530273 96.9505 53531.21875 97.039299 273140.53125 98.983704 5429.339844 109.0047 15031.980469 113.016502 708689.9375 114.020203 7089.009766 114.961098 471117.3125 124.981903 10661.320312 174.972397 36596.648438 192.983002 141863.515625 END IONS BEGIN IONS TITLE=CCMSLIB00013938812 PEPMASS=249.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thionazin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=CC=N1 INCHI=InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3 INCHIAUX=IRVDMKJLOCGUBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938812 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938812 SCANS=5031 52.917198 7124.160156 52.918201 6416.399902 52.9193 9420.870117 69.044403 29908.080078 96.9505 75961.390625 97.039398 308815.46875 98.984001 16778.089844 109.0047 17257.460938 113.016602 636010.3125 114.019997 6075.689941 114.961098 539905.8125 174.972595 29481.490234 192.983093 27109.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013938813 PEPMASS=249.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thionazin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=CC=N1 INCHI=InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3 INCHIAUX=IRVDMKJLOCGUBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938813 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938813 SCANS=5032 42.033699 3317.530029 52.018002 7871.109863 52.917198 9047.669922 52.918098 7908.310059 52.919498 6917.720215 64.9785 15309.540039 69.044502 81634.929688 78.939903 4406.709961 79.028801 8798.610352 96.9506 74612.609375 97.039398 319315.25 98.042999 3410.550049 98.983902 27156.730469 109.0047 10228.299805 113.016602 461479.90625 114.961098 534889.3125 174.972702 10043.120117 192.983398 3853.889893 END IONS BEGIN IONS TITLE=CCMSLIB00013938814 PEPMASS=249.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thionazin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=CC=N1 INCHI=InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3 INCHIAUX=IRVDMKJLOCGUBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938814 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938814 SCANS=5033 42.0336 16626.929688 52.018002 21804.25 52.917099 8818.660156 52.918999 14307.349609 64.978401 44886.691406 69.044502 139522.984375 69.048897 2224.76001 78.940002 11336.070312 79.0289 15285.599609 83.989899 3699.350098 86.0056 2506.969971 96.9505 71261.828125 97.039398 285128.78125 98.042801 2251.530029 98.983902 25594.199219 109.004799 8040.910156 113.016602 266751.5 114.019897 1821.199951 114.961098 484562.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013938815 PEPMASS=249.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thionazin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=CC=N1 INCHI=InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3 INCHIAUX=IRVDMKJLOCGUBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938815 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938815 SCANS=5034 42.033699 28980.849609 46.967999 8137.22998 52.018002 39943.480469 52.917198 11352.879883 52.9189 12555.360352 64.978401 91727.5625 69.044403 163391.3125 78.939903 22503.570312 79.028801 17553.230469 96.9505 57601.871094 97.039398 209628.125 98.983902 30716.980469 113.016602 116301.882812 114.961098 380621.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938816 PEPMASS=249.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thionazin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=CC=N1 INCHI=InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3 INCHIAUX=IRVDMKJLOCGUBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938816 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938816 SCANS=5035 46.967899 27956.089844 52.018002 34147.789062 64.978401 79337.15625 69.044502 86375.296875 78.939903 16487.789062 96.9506 17128.470703 97.039398 171911.203125 98.983902 25181.009766 113.016602 185199.046875 114.961098 322533.78125 147.665604 17913.460938 147.673996 23589.560547 147.679703 10413.169922 147.696198 19434.150391 147.701004 9902.169922 147.707199 17613.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013938817 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Matrine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938817 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938817 SCANS=5036 52.916698 2488.27002 52.9174 5930.879883 52.917999 5308.490234 52.918499 8368.700195 52.919102 4620.279785 52.919601 2391.439941 148.112 3713.51001 247.180801 8430.349609 248.222504 3447.370117 249.113007 1621.01001 249.196198 5104414.0 250.199203 272346.1875 250.229996 1451.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013938818 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Matrine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938818 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938818 SCANS=5037 112.0755 17807.439453 148.111801 84682.148438 150.127502 44751.058594 247.180801 95999.210938 249.196198 4388920.0 250.199203 244544.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013938819 PEPMASS=249.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Matrine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938819 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938819 SCANS=5038 70.065102 17493.470703 84.080704 34797.71875 96.080704 36377.191406 98.059998 63122.628906 98.096397 23286.480469 110.096397 78775.242188 112.0756 138857.203125 122.096397 20515.130859 134.096405 18930.619141 136.112106 45526.269531 138.127701 46074.441406 148.112106 572696.1875 149.116104 18015.220703 150.127701 259628.09375 152.143295 53244.320312 166.122604 20751.679688 176.106995 114563.640625 190.122604 35749.628906 204.138306 16911.730469 218.154007 31532.650391 220.169495 18777.660156 231.185699 21442.220703 232.169601 16658.839844 247.180695 277456.03125 249.196198 2834472.0 250.199203 159202.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013938820 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Matrine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938820 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938820 SCANS=5039 70.065102 68447.492188 84.080704 112565.679688 93.069801 53689.269531 96.080704 134920.25 98.059998 174171.984375 98.096397 84624.03125 110.096397 243804.453125 112.075699 216819.375 120.080803 62796.460938 122.096497 87306.960938 134.096497 71789.859375 136.112106 104863.890625 138.127808 63605.988281 148.112198 820535.25 150.127808 393934.4375 152.143402 84665.039062 176.107101 234046.734375 190.122803 75000.28125 247.180801 175954.296875 249.196396 887939.875 250.199493 48737.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013938821 PEPMASS=249.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Matrine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938821 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938821 SCANS=5040 55.017799 108470.179688 55.0541 55334.859375 56.0494 47586.238281 67.0541 79498.367188 70.065002 122436.757812 79.0541 81471.882812 81.069801 55537.339844 82.065002 48304.191406 84.080704 152011.6875 91.054199 75710.070312 93.069801 86883.84375 94.065102 42183.46875 95.085503 46126.398438 96.080704 228754.453125 98.059998 162566.046875 98.096397 127937.429688 105.069901 42132.648438 106.065102 34969.550781 107.085503 29732.259766 108.080704 73572.460938 110.096397 291335.3125 112.075699 128621.5 120.080803 149273.265625 122.096397 165282.296875 124.112099 51894.019531 134.096405 142713.359375 136.112106 130154.632812 138.127808 43059.339844 148.075699 50837.300781 148.112106 612282.9375 150.127701 284349.78125 152.143402 51329.519531 162.0914 40831.179688 162.127808 61931.851562 176.107101 171375.890625 176.143494 52130.648438 190.122803 48857.179688 247.180695 37591.558594 249.196396 137965.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013938822 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Matrine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938822 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938822 SCANS=5041 44.049301 32485.460938 55.0177 179979.546875 55.0541 86328.867188 56.049301 58587.519531 67.054001 116491.4375 68.049301 39677.851562 70.064903 134077.953125 79.054001 123871.570312 80.049301 54990.671875 81.057198 30262.599609 81.069702 70864.640625 82.064903 62326.359375 84.080597 129525.476562 91.0541 131151.328125 93.069702 84233.953125 94.065002 83945.632812 95.049004 46277.519531 95.0728 26134.5 95.085403 39809.140625 96.080597 236005.65625 98.059898 82969.4375 98.096298 110428.648438 103.0541 24516.529297 105.069801 56055.089844 106.065002 58808.511719 107.0728 24379.199219 108.080704 108292.617188 110.096298 211608.453125 112.0756 42693.820312 117.069801 29304.949219 118.065002 33368.820312 120.080704 203337.296875 122.096397 177706.921875 124.112 36761.238281 132.080795 43432.078125 133.088501 32294.570312 134.096405 176087.28125 136.112106 108322.890625 146.096497 36910.460938 147.104202 27420.390625 148.075806 29554.789062 148.112106 362137.125 150.127808 145297.671875 160.112198 27485.169922 162.0914 24158.560547 162.127808 43546.019531 176.107101 60645.960938 176.143494 28392.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013938823 PEPMASS=249.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Matrine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H] INCHI=InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1 INCHIAUX=ZSBXGIUJOOQZMP-JLNYLFASSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938823 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938823 SCANS=5042 55.0177 105504.46875 55.0541 52764.949219 56.0494 40168.921875 65.038498 36162.019531 67.0541 69570.0 68.0494 36897.269531 70.065002 71645.492188 77.038498 49635.328125 79.0541 86161.453125 80.0494 76762.34375 81.069801 32854.390625 82.065002 43951.109375 84.080704 72991.21875 91.0541 107618.648438 93.057198 28972.140625 93.069801 45762.78125 94.065002 64938.101562 95.049004 67733.289062 96.080704 124488.679688 98.059998 75201.851562 98.096298 59962.011719 105.069801 29277.339844 106.065102 56210.5 108.080704 55976.578125 110.096298 140965.578125 112.0756 87220.539062 118.065102 35542.980469 120.080704 107060.382812 122.096397 85293.351562 132.080795 34330.339844 134.096405 94465.578125 136.112 68233.828125 148.112106 392969.3125 150.127701 177657.953125 152.143402 35543.121094 176.106995 105506.640625 190.122696 33660.789062 247.180695 100062.179688 249.196396 518985.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013938824 PEPMASS=446.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tritosulfuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)=N1)C(F)(F)F INCHI=InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) INCHIAUX=KVEQCVKVIFQSGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938824 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938824 SCANS=5043 52.916599 4356.72998 52.917301 4504.209961 52.918098 3538.929932 52.918701 8011.620117 52.9193 9585.429688 52.919899 1579.430054 145.025894 21326.25 154.661194 4232.740234 154.676407 1810.77002 186.001907 1004.830017 195.048904 832955.25 196.0513 17197.130859 206.008102 5637.720215 208.9879 113289.539062 209.990799 3067.370117 220.0439 6188.470215 221.028198 352878.125 222.030807 8511.660156 231.987396 2335.629883 403.030487 1158.640015 446.035095 24662.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013938825 PEPMASS=446.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tritosulfuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)=N1)C(F)(F)F INCHI=InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) INCHIAUX=KVEQCVKVIFQSGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938825 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938825 SCANS=5044 52.917099 2617.48999 52.9179 4698.279785 52.9189 1179.939941 52.919498 3881.780029 52.9202 2049.840088 83.023903 5977.97998 110.021202 17471.460938 127.047699 30644.730469 127.058899 2140.310059 145.025894 208892.171875 146.029099 4422.160156 154.661896 3184.929932 154.676498 2103.959961 173.046997 1165.119995 186.002106 13022.580078 193.052505 1339.589966 195.048798 744110.5625 196.051498 17111.679688 206.007996 6937.140137 208.9879 123723.367188 209.009598 2131.409912 209.991104 1738.689941 220.0439 5225.970215 221.028107 262286.6875 222.030807 8038.140137 231.9879 6637.220215 END IONS BEGIN IONS TITLE=CCMSLIB00013938826 PEPMASS=446.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tritosulfuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)=N1)C(F)(F)F INCHI=InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) INCHIAUX=KVEQCVKVIFQSGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938826 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938826 SCANS=5045 43.029099 3361.129883 52.916801 4665.350098 52.9175 5011.72998 52.918598 13963.740234 52.919498 5000.700195 57.044601 11928.889648 58.028702 8199.240234 69.008202 12258.049805 83.023903 26373.25 110.021103 132316.65625 127.047699 136781.375 127.060402 6354.47998 130.039795 4455.910156 138.028 3961.679932 145.025894 423118.28125 146.029099 11173.629883 168.025497 10162.400391 173.046997 6401.890137 184.006607 7772.080078 186.002106 11936.519531 193.053406 6988.02002 195.048904 471124.84375 196.051102 9023.910156 206.008194 3619.399902 208.988007 32482.089844 221.028198 171859.96875 222.030594 4372.819824 231.987106 6551.359863 END IONS BEGIN IONS TITLE=CCMSLIB00013938827 PEPMASS=446.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tritosulfuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)=N1)C(F)(F)F INCHI=InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) INCHIAUX=KVEQCVKVIFQSGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938827 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938827 SCANS=5046 52.917 10952.860352 52.918499 16556.220703 57.044498 34245.390625 58.0285 28738.589844 69.008102 35964.160156 83.023697 42823.261719 110.021004 306413.65625 127.0476 167936.9375 130.039795 12462.639648 145.025803 480570.71875 146.029099 11620.219727 168.025497 20587.419922 195.048904 175872.375 221.028305 67011.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013938828 PEPMASS=446.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tritosulfuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)=N1)C(F)(F)F INCHI=InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) INCHIAUX=KVEQCVKVIFQSGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938828 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938828 SCANS=5047 43.0289 12770.830078 52.917301 12633.799805 52.918598 12859.929688 52.919701 7418.879883 57.044498 48065.320312 58.0285 45157.101562 68.9944 14748.769531 69.008102 57715.75 83.023804 38646.730469 91.994003 5934.0 110.021004 416369.875 120.044296 7608.779785 127.0476 111499.9375 130.039902 19029.730469 144.000397 10151.919922 145.025803 495305.78125 146.029007 12310.669922 168.025406 18019.699219 195.048904 45717.351562 221.028198 16727.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013938829 PEPMASS=446.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tritosulfuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)=N1)C(F)(F)F INCHI=InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) INCHIAUX=KVEQCVKVIFQSGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938829 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938829 SCANS=5048 43.0289 13820.719727 52.9174 17140.189453 52.919701 9820.870117 57.044498 44818.078125 58.0285 53057.398438 68.9944 43347.878906 69.008102 65121.519531 83.023804 30009.300781 91.994003 12687.269531 110.021004 403713.1875 113.039497 19175.099609 120.044296 8479.759766 123.035103 15940.519531 125.019699 10121.830078 127.0476 49436.171875 130.039902 18145.419922 144.000397 8542.200195 145.025803 439786.375 146.029099 12156.179688 168.025497 9007.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013938830 PEPMASS=446.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tritosulfuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC(=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)=N1)C(F)(F)F INCHI=InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) INCHIAUX=KVEQCVKVIFQSGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938830 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938830 SCANS=5049 57.044498 24687.509766 58.028599 28645.689453 68.9944 70983.28125 69.008102 48451.511719 83.023804 33794.730469 110.021103 327991.65625 113.039497 30015.539062 123.035103 26762.580078 125.0196 19744.400391 127.0476 102877.5 145.025894 480290.9375 147.672897 21867.939453 147.694901 24676.699219 147.7034 18167.310547 195.048904 233511.125 221.028305 102043.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013938831 PEPMASS=540.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxathiapiprolin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F INCHI=InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3 INCHIAUX=IAQLCKZJGNTRDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938831 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938831 SCANS=5050 52.917301 17074.619141 52.919102 16518.380859 52.919998 931.289978 154.661896 2091.01001 167.030106 30955.859375 350.113098 2571.189941 354.120911 984.169983 380.099701 953.059998 500.137207 9276.959961 522.133179 1032.140015 540.149414 61049.609375 541.152893 6411.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013938832 PEPMASS=540.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxathiapiprolin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F INCHI=InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3 INCHIAUX=IAQLCKZJGNTRDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938832 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938832 SCANS=5051 52.917301 6022.720215 52.919498 5803.830078 82.064796 5024.240234 139.0354 8870.05957 141.014603 28287.400391 141.050797 5196.569824 143.030304 4995.109863 163.047806 35904.078125 167.030304 132235.859375 171.036606 7716.580078 191.042892 24001.859375 210.069901 24663.320312 334.114685 5851.069824 350.114594 32016.460938 360.094391 5849.680176 380.099396 8601.209961 500.138214 25232.5 522.139709 6715.740234 540.150513 5556.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013938833 PEPMASS=540.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxathiapiprolin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F INCHI=InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3 INCHIAUX=IAQLCKZJGNTRDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938833 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938833 SCANS=5052 52.917198 12254.459961 52.919399 13226.200195 82.064796 35252.050781 94.064903 7286.140137 96.080498 21723.169922 139.035202 107087.648438 139.049194 10294.219727 141.014496 38572.539062 143.030304 20194.310547 147.035202 6783.399902 163.047806 140663.046875 167.030197 97866.226562 171.036499 25170.599609 191.042801 62401.730469 193.043106 7500.870117 194.074707 10351.570312 208.0905 14759.870117 210.069901 46032.578125 222.069901 7439.990234 231.073196 8470.790039 248.085602 6596.899902 350.11441 38076.628906 500.139099 9063.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013938834 PEPMASS=540.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxathiapiprolin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F INCHI=InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3 INCHIAUX=IAQLCKZJGNTRDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938834 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938834 SCANS=5053 52.917599 22629.740234 82.064796 83179.6875 94.064903 20199.529297 96.080498 45218.179688 109.044601 12490.990234 139.035202 171206.03125 139.049805 40878.058594 141.014496 35420.769531 141.046204 11389.929688 143.030197 31361.039062 147.035294 42052.03125 161.052094 11774.580078 163.047806 255988.96875 167.030106 44790.820312 171.036606 25970.009766 179.027405 13593.410156 191.042801 42853.828125 193.043198 26903.289062 194.0746 11646.650391 208.090302 12459.009766 210.069794 58139.878906 231.072998 16382.799805 350.114288 9962.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013938835 PEPMASS=540.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxathiapiprolin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F INCHI=InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3 INCHIAUX=IAQLCKZJGNTRDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938835 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938835 SCANS=5054 52.918201 15696.330078 52.919601 8881.349609 80.049301 10225.870117 82.064796 102241.226562 93.044403 13326.429688 94.064903 24866.589844 96.080498 53581.828125 109.044502 19266.359375 113.050797 11564.719727 115.035103 17596.080078 119.028999 19253.580078 123.091499 10991.330078 125.016701 10483.769531 126.995903 8452.94043 137.039703 10828.299805 139.035095 113459.109375 139.049896 62639.039062 141.014404 32795.929688 141.045807 20054.849609 143.030106 27430.929688 147.035202 77669.648438 151.034393 9122.530273 161.052094 18206.669922 163.033493 12858.110352 163.047699 253287.84375 167.029404 15706.509766 171.036301 12771.839844 177.048096 13294.639648 179.027206 27002.830078 191.042404 12694.519531 193.043106 38200.628906 210.069702 43732.191406 231.072906 10559.280273 END IONS BEGIN IONS TITLE=CCMSLIB00013938836 PEPMASS=540.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Oxathiapiprolin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F INCHI=InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3 INCHIAUX=IAQLCKZJGNTRDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938836 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938836 SCANS=5055 52.9175 17369.900391 52.9189 11180.759766 80.049103 15334.910156 82.064796 98817.828125 89.019402 10278.730469 93.044403 27998.070312 94.064796 24413.119141 95.072701 11522.669922 96.080498 46978.96875 99.022598 17341.240234 109.044502 20181.849609 113.039597 9755.160156 113.050697 28373.240234 115.035103 30606.169922 116.030403 14056.679688 119.028999 32694.339844 123.035004 13446.94043 125.016502 10433.0 134.020996 19146.929688 137.039597 14346.509766 139.035095 56792.769531 139.049896 64927.039062 141.014297 29983.230469 141.0457 19801.289062 143.029999 21392.039062 143.041595 11215.009766 147.035095 82241.632812 151.034103 12257.110352 161.052002 17669.970703 163.032806 15587.379883 163.047699 192698.578125 177.048096 11438.05957 179.027206 29827.910156 193.043106 33892.578125 210.069504 19638.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013938837 PEPMASS=540.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Oxathiapiprolin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=NN1CC(=O)N1CCC(CC1)C1=NC(=CS1)C1=NOC(C1)C1=C(F)C=CC=C1F)C(F)(F)F INCHI=InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3 INCHIAUX=IAQLCKZJGNTRDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938837 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938837 SCANS=5056 80.049301 14887.5 82.065002 92357.773438 93.044601 22762.410156 94.065002 27795.400391 96.080597 48842.960938 99.022797 25294.400391 109.0448 16677.509766 113.050903 27587.380859 115.035301 21003.869141 119.029099 26588.009766 134.021103 21273.880859 139.035294 122954.796875 139.050003 53265.308594 141.014496 45208.070312 141.046097 16527.529297 143.030197 28476.449219 147.035294 69431.15625 147.694702 20194.5 161.052094 14757.69043 163.047806 245680.6875 167.029999 68249.71875 171.036499 23561.570312 179.027298 28065.960938 191.042694 47766.449219 193.043106 36810.390625 208.090195 14039.80957 210.069595 70035.367188 231.072998 19652.759766 314.1073 19502.529297 350.113586 109665.90625 358.113403 24258.029297 360.093811 21067.849609 452.135498 17648.560547 480.130005 29080.080078 500.136597 180441.125 501.139191 18752.25 522.138 64405.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013938838 PEPMASS=318.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penflufen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=CC=CC=C1NC(=O)C1=C(F)N(C)N=C1C INCHI=InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23) INCHIAUX=GOFJDXZZHFNFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938838 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938838 SCANS=5057 40.361698 661.97998 40.565399 796.320007 47.990101 841.099976 49.532101 746.409973 50.3111 704.190002 51.684601 652.559998 52.916599 865.859985 52.917 4111.240234 52.917702 7462.830078 52.918201 7296.339844 52.9189 5422.040039 52.919498 4839.470215 55.4459 530.109985 57.069801 16228.219727 68.892998 775.47998 69.3041 943.880005 77.060799 1082.640015 81.031601 719.210022 81.9813 757.450012 85.096298 1003.5 85.100998 65665.179688 88.518501 555.98999 108.261902 806.219971 110.104103 572.869995 115.066498 100851.0 120.0439 3120.949951 130.068604 989.299988 133.547302 712.359985 141.046005 421512.21875 142.049606 5677.959961 144.826508 532.890015 145.764999 719.299988 150.027405 688.27002 154.662796 1302.119995 171.397797 693.159973 177.421204 801.559998 219.079803 604.559998 233.095993 1480.359985 233.2164 4488.5 234.103806 5158418.5 234.130402 555.789978 234.997604 5796.359863 235.106796 291912.34375 239.759003 745.710022 276.745209 991.950012 301.107788 1994.319946 307.735291 950.169983 318.197815 453620.34375 318.240112 1066.01001 319.089996 6941.890137 319.144806 11870.160156 319.200714 39164.75 325.097504 1109.089966 END IONS BEGIN IONS TITLE=CCMSLIB00013938839 PEPMASS=318.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penflufen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=CC=CC=C1NC(=O)C1=C(F)N(C)N=C1C INCHI=InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23) INCHIAUX=GOFJDXZZHFNFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938839 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938839 SCANS=5058 41.0383 41020.878906 43.054001 54597.390625 52.9165 996.409973 52.917301 2354.939941 52.917999 1697.27002 52.9188 4355.810059 52.919701 1766.650024 57.069599 52339.410156 72.024696 870.710022 85.100899 72812.40625 92.049202 3417.870117 95.048897 1373.699951 115.066299 560782.5 116.069801 10361.049805 120.044098 47802.980469 140.630295 1383.579956 140.634796 771.109985 141.045593 2759176.0 141.463303 2333.189941 142.048904 65810.648438 154.662598 1120.079956 154.676697 702.580017 214.098297 1027.630005 216.091507 1082.51001 219.081497 945.799988 221.043503 1552.920044 226.0867 1105.390015 233.217407 1926.579956 234.103806 2399137.0 234.996994 1193.969971 235.106796 140745.640625 241.043106 2305.429932 291.148499 691.669983 318.198486 2538.5 319.090698 3008.949951 END IONS BEGIN IONS TITLE=CCMSLIB00013938840 PEPMASS=318.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penflufen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=CC=CC=C1NC(=O)C1=C(F)N(C)N=C1C INCHI=InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23) INCHIAUX=GOFJDXZZHFNFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938840 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938840 SCANS=5059 41.038399 67374.726562 43.054001 77678.382812 52.916901 6665.049805 52.9179 7764.850098 52.918999 11189.820312 52.9198 2696.360107 54.0336 2193.969971 57.069599 63230.589844 60.024502 3913.820068 72.024696 3074.449951 74.039803 5311.930176 84.0242 4254.720215 85.044502 2307.969971 85.100899 22412.789062 92.049202 23496.669922 95.048897 5530.410156 95.060303 2049.179932 115.066399 579421.5 116.069801 10826.589844 120.044098 70743.34375 140.631302 4946.069824 141.0457 4961385.0 141.4617 4605.109863 142.048996 126299.351562 214.097794 4252.629883 216.092896 2690.409912 234.103897 384079.6875 235.106903 22182.779297 241.043594 2688.909912 END IONS BEGIN IONS TITLE=CCMSLIB00013938841 PEPMASS=318.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penflufen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=CC=CC=C1NC(=O)C1=C(F)N(C)N=C1C INCHI=InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23) INCHIAUX=GOFJDXZZHFNFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938841 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938841 SCANS=5060 41.038399 85670.382812 43.0541 86207.78125 52.9174 9861.089844 52.9189 9238.339844 54.033699 9289.799805 57.069698 53071.488281 59.028999 5778.649902 60.0243 21353.640625 65.038399 9787.610352 72.024498 6167.390137 74.039902 16501.650391 82.028603 5654.680176 84.0242 44146.039062 85.044601 26358.560547 92.049301 43327.191406 95.048897 15045.69043 95.060204 6433.180176 100.019203 10539.94043 115.066498 310160.15625 116.07 6868.790039 120.044296 33891.519531 140.631302 7196.160156 141.045807 5164058.5 141.462402 7600.259766 142.048996 131673.046875 234.103897 24024.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013938842 PEPMASS=318.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penflufen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=CC=CC=C1NC(=O)C1=C(F)N(C)N=C1C INCHI=InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23) INCHIAUX=GOFJDXZZHFNFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938842 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938842 SCANS=5061 41.038399 94710.273438 42.033699 11545.44043 43.0541 84758.390625 52.917198 6708.330078 52.918098 8734.209961 52.9188 5795.490234 52.919601 5034.649902 54.0336 15888.509766 57.069698 38854.628906 59.028999 27294.189453 60.0242 110589.75 65.038399 46670.199219 68.049301 7365.990234 72.0242 33314.011719 74.039803 20721.25 77.038399 9087.110352 82.028503 24643.009766 84.0242 182746.796875 85.044601 96851.921875 86.039803 10487.169922 92.049301 41788.679688 93.044601 12442.370117 95.048897 26395.779297 95.060204 11130.209961 100.019096 35938.371094 105.044899 4551.75 113.050797 12523.269531 114.034798 13584.25 115.066498 146910.9375 120.044197 10193.459961 130.065094 4877.25 140.629593 6988.160156 141.0457 4377497.5 141.464096 7768.200195 142.048996 111191.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013938843 PEPMASS=318.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penflufen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=CC=CC=C1NC(=O)C1=C(F)N(C)N=C1C INCHI=InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23) INCHIAUX=GOFJDXZZHFNFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938843 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938843 SCANS=5062 41.038399 95912.53125 42.033699 22549.859375 43.0541 74088.882812 52.917099 7843.399902 52.9179 8330.660156 52.919102 7997.140137 52.9198 3944.340088 53.001999 2991.129883 54.0336 21349.599609 57.013302 6281.859863 57.069698 23724.400391 59.028999 71416.023438 60.0242 297946.0 65.038399 100726.773438 66.0336 8734.879883 68.049202 7227.370117 72.0242 103683.429688 74.039902 16726.769531 77.038399 11382.519531 82.028503 45336.121094 83.0289 5749.259766 84.0242 393941.875 85.027397 3923.77002 85.044601 158594.6875 86.039803 21791.400391 92.049301 30195.359375 93.044502 24796.810547 95.048897 33502.398438 95.060097 11685.169922 100.019096 57996.789062 105.044601 5786.600098 107.023804 2906.780029 113.050797 20590.119141 114.034897 25376.369141 115.066498 58039.429688 126.022202 3671.469971 130.065002 5808.72998 140.628494 3698.870117 141.045807 2894622.5 141.464996 3297.080078 142.049103 73581.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013938844 PEPMASS=318.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Penflufen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=CC=CC=C1NC(=O)C1=C(F)N(C)N=C1C INCHI=InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23) INCHIAUX=GOFJDXZZHFNFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938844 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938844 SCANS=5063 51.022701 5315.839844 52.018002 6272.540039 54.0336 10514.240234 57.013302 11907.610352 57.069698 23776.820312 59.028999 49463.699219 60.0242 244740.203125 65.0383 53770.238281 66.0336 6475.709961 68.049202 4284.27002 70.992599 8607.200195 72.0242 109442.210938 74.039902 10367.830078 77.038399 9744.889648 82.028503 22134.359375 84.0242 240952.375 85.044601 68871.25 86.039803 11199.919922 92.049301 24009.779297 93.044502 13741.429688 95.048897 24482.320312 95.060204 6356.399902 100.019096 24082.990234 113.050903 8116.399902 114.034798 10347.870117 115.066399 170515.09375 120.044296 18055.320312 141.0457 3125224.0 142.049103 79822.96875 147.662292 6325.75 147.667694 9642.769531 147.671906 15047.980469 147.677902 14893.549805 147.694504 17564.490234 147.6996 10966.849609 147.703995 13522.799805 147.7108 12016.969727 234.104004 45526.371094 END IONS BEGIN IONS TITLE=CCMSLIB00013938845 PEPMASS=360.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isopyrazam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1C2CCC1C1=C2C=CC=C1NC(=O)C1=CN(C)N=C1C(F)F INCHI=InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) INCHIAUX=XTDZGXBTXBEZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938845 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938845 SCANS=5064 52.9174 15661.509766 52.919201 15276.509766 95.085403 37842.941406 109.101097 51063.351562 232.088104 28491.869141 238.097595 8381.209961 244.088104 252149.421875 245.091202 11660.080078 246.103806 32026.0 250.097397 8257.820312 258.10379 174202.265625 259.106903 8499.830078 270.103607 8139.919922 272.119385 11066.379883 278.128998 14092.25 284.118713 5340.879883 298.135315 17224.269531 320.175903 157568.78125 321.178802 11890.660156 340.182098 294572.875 341.184814 25601.300781 360.188202 459956.4375 361.191589 43546.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013938846 PEPMASS=360.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isopyrazam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1C2CCC1C1=C2C=CC=C1NC(=O)C1=CN(C)N=C1C(F)F INCHI=InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) INCHIAUX=XTDZGXBTXBEZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938846 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938846 SCANS=5065 69.069702 33988.460938 95.085403 100224.40625 109.101097 131962.703125 232.088196 36833.039062 238.097702 56407.839844 244.088303 533930.8125 245.091507 29720.769531 246.104095 29044.509766 250.097794 52352.230469 258.104004 261013.609375 264.1138 31546.070312 270.104095 25539.009766 272.119812 29139.560547 278.128998 71897.429688 298.135498 42623.589844 320.176208 243357.59375 340.182404 62830.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013938847 PEPMASS=360.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isopyrazam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1C2CCC1C1=C2C=CC=C1NC(=O)C1=CN(C)N=C1C(F)F INCHI=InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) INCHIAUX=XTDZGXBTXBEZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938847 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938847 SCANS=5066 55.054001 25698.339844 67.054001 46159.289062 69.069603 76413.289062 95.060097 25806.439453 95.085297 95860.867188 109.100998 89928.328125 132.044205 30328.490234 159.036407 69106.398438 196.086807 22639.0 197.070801 18192.080078 212.081894 31603.820312 224.081894 85207.617188 226.097794 32428.890625 238.097595 133460.90625 244.088196 411015.03125 245.091293 23847.609375 249.089798 26559.279297 250.097504 134743.25 252.113297 35956.96875 258.103912 106024.15625 264.113495 57664.53125 277.121094 30538.890625 278.128998 107512.898438 292.144897 45448.851562 320.176086 85908.757812 END IONS BEGIN IONS TITLE=CCMSLIB00013938848 PEPMASS=360.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isopyrazam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1C2CCC1C1=C2C=CC=C1NC(=O)C1=CN(C)N=C1C(F)F INCHI=InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) INCHIAUX=XTDZGXBTXBEZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938848 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938848 SCANS=5067 41.038502 17372.429688 52.917099 12206.200195 55.0541 38472.96875 67.0541 64263.078125 69.069702 75802.210938 81.069702 14636.049805 95.060204 35038.851562 95.085403 69704.453125 109.101097 41067.941406 115.054199 12670.179688 132.044403 38611.511719 155.060196 12236.709961 159.036499 123776.296875 169.076096 47603.488281 196.086899 40104.699219 197.070999 36073.929688 201.082306 11439.099609 212.081894 38284.558594 217.077301 15460.240234 222.1026 12793.150391 224.082001 92697.953125 225.088303 12735.55957 226.077301 31827.490234 226.098297 17554.949219 227.061493 15195.530273 236.082001 22777.839844 238.097595 105730.757812 244.088104 164174.21875 249.089798 55986.429688 250.097504 160939.96875 251.102707 12115.990234 252.113297 34986.199219 258.103699 20225.390625 262.098114 12985.089844 264.113403 34479.378906 276.11319 18809.699219 277.120911 24927.380859 278.128815 74213.0625 292.144592 25530.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013938849 PEPMASS=360.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isopyrazam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1C2CCC1C1=C2C=CC=C1NC(=O)C1=CN(C)N=C1C(F)F INCHI=InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) INCHIAUX=XTDZGXBTXBEZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938849 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938849 SCANS=5068 41.038502 24880.050781 52.9175 15422.169922 55.0541 42544.761719 67.0541 68327.09375 69.069702 57240.941406 91.0541 15917.099609 95.060204 31618.949219 95.085403 40765.089844 109.039597 15439.790039 115.054199 54806.460938 128.061905 36455.238281 132.044296 35264.660156 154.065002 23418.539062 155.060394 27250.349609 159.036499 161478.953125 167.072998 18387.210938 169.076096 67451.296875 196.086899 38318.898438 197.070999 35362.320312 212.082001 33123.789062 224.081894 51194.460938 226.082108 28752.980469 227.0616 20320.5 236.081894 29640.359375 238.097595 53810.398438 244.088196 44115.230469 249.089905 69307.1875 250.097397 109610.84375 252.113297 16167.94043 262.0979 23476.160156 276.113403 26168.589844 278.128998 25668.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013938850 PEPMASS=360.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isopyrazam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1C2CCC1C1=C2C=CC=C1NC(=O)C1=CN(C)N=C1C(F)F INCHI=InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) INCHIAUX=XTDZGXBTXBEZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938850 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938850 SCANS=5069 41.038399 28083.660156 42.033699 14779.820312 52.917301 16829.179688 52.919399 14766.860352 55.054001 42580.238281 67.054001 59545.03125 69.069603 34999.800781 91.054001 18434.429688 95.049004 14774.410156 95.060097 24207.349609 95.085297 18648.839844 109.039398 16943.140625 115.0541 107060.398438 128.0495 23999.939453 128.061905 67067.179688 129.069504 12388.040039 130.065002 11745.959961 132.044296 23309.179688 139.030106 29729.330078 140.0495 19690.980469 141.069901 15538.709961 142.065002 14900.290039 145.064896 14538.200195 154.065094 32247.820312 155.060303 42020.628906 158.040207 12594.679688 159.036499 153433.0625 166.065094 15452.410156 167.072998 32599.810547 168.067993 13321.580078 168.0811 14242.980469 169.076096 57615.671875 179.060196 13535.080078 180.080994 17179.660156 196.087097 19448.240234 197.071198 17639.400391 212.082199 19337.230469 221.095306 16867.630859 224.082199 16179.959961 227.061905 13440.509766 234.102997 11198.709961 236.082306 28281.109375 238.0979 18671.990234 249.090195 46867.039062 250.097794 45692.828125 262.098297 21733.160156 276.113708 19494.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013938851 PEPMASS=360.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Isopyrazam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1C2CCC1C1=C2C=CC=C1NC(=O)C1=CN(C)N=C1C(F)F INCHI=InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) INCHIAUX=XTDZGXBTXBEZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938851 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938851 SCANS=5070 55.0541 24514.669922 67.054001 44804.191406 69.069702 36895.058594 95.060204 22396.869141 95.085403 36043.121094 109.101097 23279.679688 115.0541 86443.28125 128.061905 49847.050781 132.044296 20901.960938 140.049393 22404.980469 147.677399 23950.210938 147.699493 21446.820312 154.065094 23987.820312 155.060303 28375.050781 159.036407 100888.921875 167.072906 18341.730469 169.076096 38271.359375 196.086899 27355.640625 197.071106 21891.259766 212.082001 29848.609375 224.081894 63702.730469 236.082001 30978.630859 238.097595 93143.429688 244.088196 183709.640625 249.089798 67878.117188 250.097504 146798.453125 252.113297 29563.130859 258.10379 36477.160156 262.0979 27876.509766 264.113403 40805.339844 276.113403 32466.800781 277.120911 32116.199219 278.128998 89051.632812 292.144714 41529.558594 320.176086 40953.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013938852 PEPMASS=556.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluralaner_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) INCHIAUX=MLBZKOGAMRTSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938852 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938852 SCANS=5071 52.916901 8075.790039 52.9184 19831.990234 52.919399 8956.030273 154.660294 1883.579956 154.677094 4091.47998 248.747101 2017.079956 400.011902 99822.960938 401.016693 6594.830078 457.034393 3417.98999 END IONS BEGIN IONS TITLE=CCMSLIB00013938853 PEPMASS=556.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluralaner_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) INCHIAUX=MLBZKOGAMRTSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938853 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938853 SCANS=5072 52.915699 2490.439941 52.917702 10724.19043 52.9193 3072.679932 154.678207 1862.380005 160.0392 5402.560059 400.012085 80829.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013938854 PEPMASS=556.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluralaner_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) INCHIAUX=MLBZKOGAMRTSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938854 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938854 SCANS=5073 52.917301 8885.049805 52.9188 18446.900391 130.065094 2490.449951 154.659897 6165.649902 154.677795 3919.120117 160.039307 110704.382812 400.012207 58734.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013938855 PEPMASS=556.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluralaner_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) INCHIAUX=MLBZKOGAMRTSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938855 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938855 SCANS=5074 52.917702 24753.380859 52.919102 10182.580078 103.053902 12292.049805 130.065094 18375.949219 132.044296 39638.351562 143.048706 3540.850098 154.677704 4324.060059 160.039307 293512.125 161.042496 6498.790039 172.955597 4205.790039 400.012512 13632.360352 END IONS BEGIN IONS TITLE=CCMSLIB00013938856 PEPMASS=556.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluralaner_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) INCHIAUX=MLBZKOGAMRTSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938856 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938856 SCANS=5075 52.9174 16624.919922 52.919498 8605.799805 77.0383 7916.459961 95.048897 17667.480469 103.054001 20776.429688 130.064896 14937.160156 132.044205 96255.679688 143.048996 6283.0 150.054596 6563.549805 160.039307 236728.296875 161.043503 5631.700195 172.955704 10808.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013938857 PEPMASS=556.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluralaner_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) INCHIAUX=MLBZKOGAMRTSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938857 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938857 SCANS=5076 52.918201 16544.519531 52.919399 10962.330078 77.0383 24405.689453 95.049004 46201.859375 96.044296 7304.950195 102.046204 15910.5 103.054001 21745.519531 105.044701 7943.950195 130.065308 5408.589844 132.044296 123779.59375 160.0392 126637.421875 172.9552 11629.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013938858 PEPMASS=556.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluralaner_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) INCHIAUX=MLBZKOGAMRTSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938858 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938858 SCANS=5077 77.038399 28006.490234 95.048897 24162.900391 102.046303 14885.450195 103.0541 16383.169922 130.065506 10561.150391 132.044296 77920.117188 147.665497 14357.80957 147.6689 8706.900391 147.675903 17712.599609 147.679199 9948.769531 147.697296 14837.099609 147.700699 12504.389648 147.707703 11937.780273 147.711197 6883.970215 160.0392 211256.046875 172.954407 8107.740234 372.016113 9101.849609 400.011505 316009.40625 401.015015 20925.009766 556.258789 9211.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013938859 PEPMASS=506.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluazuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC(OC2=NC=C(C=C2Cl)C(F)(F)F)=C(Cl)C=C1 INCHI=InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32) INCHIAUX=YOWNVPAUWYHLQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938859 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938859 SCANS=5078 52.917099 4859.129883 52.917702 19471.400391 52.9193 2803.840088 52.919998 7530.700195 141.014694 22693.220703 154.660706 3224.120117 158.041199 291279.59375 159.044403 6015.450195 265.107513 21591.789062 348.976593 34171.960938 506.015106 4451.180176 END IONS BEGIN IONS TITLE=CCMSLIB00013938860 PEPMASS=506.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluazuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC(OC2=NC=C(C=C2Cl)C(F)(F)F)=C(Cl)C=C1 INCHI=InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32) INCHIAUX=YOWNVPAUWYHLQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938860 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938860 SCANS=5079 52.916698 5577.580078 52.919399 7593.790039 131.033707 22674.179688 141.014694 36098.210938 154.660995 4795.52002 154.675797 5363.890137 158.041107 305027.0625 159.044998 5726.109863 348.976013 29786.720703 END IONS BEGIN IONS TITLE=CCMSLIB00013938861 PEPMASS=506.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluazuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC(OC2=NC=C(C=C2Cl)C(F)(F)F)=C(Cl)C=C1 INCHI=InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32) INCHIAUX=YOWNVPAUWYHLQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938861 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938861 SCANS=5080 52.917301 7875.410156 52.9179 16008.320312 52.9193 3498.350098 52.9198 5750.419922 131.033707 15042.919922 141.014603 112312.632812 154.661194 7140.040039 158.041199 246833.6875 159.044693 3862.830078 348.97699 25052.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013938862 PEPMASS=506.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluazuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC(OC2=NC=C(C=C2Cl)C(F)(F)F)=C(Cl)C=C1 INCHI=InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32) INCHIAUX=YOWNVPAUWYHLQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938862 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938862 SCANS=5081 52.9175 13542.269531 52.9188 14919.950195 57.033199 3236.01001 141.014603 213907.671875 152.997498 7753.509766 154.677002 4590.25 158.041199 139707.5625 348.976898 9139.05957 END IONS BEGIN IONS TITLE=CCMSLIB00013938863 PEPMASS=506.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluazuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC(OC2=NC=C(C=C2Cl)C(F)(F)F)=C(Cl)C=C1 INCHI=InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32) INCHIAUX=YOWNVPAUWYHLQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938863 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938863 SCANS=5082 52.917099 9397.299805 52.9179 3410.560059 52.918499 13216.790039 52.919899 6353.259766 57.033199 4540.629883 123.994797 20231.640625 140.030701 4975.990234 141.014603 301230.8125 141.025497 3652.48999 142.017899 6495.259766 152.997696 11163.040039 158.041107 60645.730469 197.992599 10484.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013938864 PEPMASS=506.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluazuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC(OC2=NC=C(C=C2Cl)C(F)(F)F)=C(Cl)C=C1 INCHI=InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32) INCHIAUX=YOWNVPAUWYHLQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938864 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938864 SCANS=5083 52.916599 5849.120117 52.917599 17652.980469 52.919399 9629.799805 52.9202 3312.139893 123.994698 27447.160156 140.030502 6534.709961 141.014496 306271.03125 141.025803 15080.599609 142.017807 5024.0 152.997498 7767.109863 154.6595 2647.22998 158.041107 20411.529297 197.992996 8083.109863 END IONS BEGIN IONS TITLE=CCMSLIB00013938865 PEPMASS=506.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluazuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC(OC2=NC=C(C=C2Cl)C(F)(F)F)=C(Cl)C=C1 INCHI=InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32) INCHIAUX=YOWNVPAUWYHLQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938865 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938865 SCANS=5084 123.994698 22987.869141 141.014603 306645.34375 141.025894 33607.171875 147.661606 10818.419922 147.669998 23865.109375 147.678894 25007.039062 147.695007 11447.230469 147.702301 24515.199219 147.712906 10942.959961 158.041107 137965.703125 348.976105 93073.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013938866 PEPMASS=360.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penthiopyrad_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=C(NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CS1 INCHI=InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) INCHIAUX=PFFIDZXUXFLSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938866 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938866 SCANS=5085 85.1008 139620.859375 167.088501 119388.609375 177.026901 288953.9375 236.028595 53935.230469 256.03479 1011897.375 257.037689 46093.269531 276.041107 2635585.25 277.043793 141242.109375 360.135315 105528.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013938867 PEPMASS=360.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penthiopyrad_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=C(NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CS1 INCHI=InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) INCHIAUX=PFFIDZXUXFLSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938867 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938867 SCANS=5086 41.038502 44160.519531 43.054199 58001.371094 57.069801 48850.679688 85.101097 115896.242188 111.026299 34120.300781 167.088898 36162.898438 177.0271 1707166.375 178.030197 43387.320312 236.0289 462366.40625 256.035187 1409813.0 257.037903 74092.3125 276.041412 400091.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013938868 PEPMASS=360.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penthiopyrad_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=C(NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CS1 INCHI=InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) INCHIAUX=PFFIDZXUXFLSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938868 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938868 SCANS=5087 41.038502 64855.109375 43.054199 84383.453125 52.918201 9419.929688 57.069801 53438.0 85.101097 38353.539062 101.005501 15887.099609 111.026299 29077.160156 131.041504 20609.189453 133.101105 17998.720703 177.026993 3016781.75 178.029999 82743.679688 213.029205 27196.679688 216.022507 37505.5 236.028702 969088.625 237.031403 48008.578125 256.035004 401805.96875 257.037598 22810.150391 276.04129 17013.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013938869 PEPMASS=360.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penthiopyrad_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=C(NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CS1 INCHI=InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) INCHIAUX=PFFIDZXUXFLSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938869 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938869 SCANS=5088 41.038502 77128.976562 43.054199 88818.1875 57.069801 46206.640625 82.995003 15316.099609 85.100998 9800.389648 101.0056 10555.280273 101.019699 25278.5 107.024002 16638.509766 111.026199 23516.810547 127.030197 9156.389648 131.041504 17567.310547 133.101105 8623.419922 134.034897 10580.120117 135.001099 13608.769531 135.985306 7433.640137 157.020905 11035.94043 177.026993 3410221.5 178.030106 94824.46875 192.056595 13870.719727 213.029297 9779.629883 216.022507 50323.949219 236.028793 779224.0 237.031494 40235.199219 256.035004 42602.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938870 PEPMASS=360.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penthiopyrad_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=C(NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CS1 INCHI=InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) INCHIAUX=PFFIDZXUXFLSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938870 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938870 SCANS=5089 41.038502 85166.882812 43.054199 90410.742188 52.917198 8859.530273 52.917999 5626.680176 52.9188 7449.220215 52.919701 5857.859863 57.069801 39546.359375 71.029198 6730.790039 75.003998 27430.179688 79.029099 6574.47998 82.028702 20801.900391 82.994904 47811.820312 101.019699 156635.84375 105.069901 6008.97998 107.024002 37514.421875 110.021202 14880.849609 111.001099 13668.830078 111.026299 17765.599609 115.994301 19164.279297 127.030197 23647.240234 131.041595 12560.509766 134.021194 29319.289062 134.034805 22247.720703 135.001205 35599.621094 135.985107 11782.780273 147.001205 5588.310059 149.032104 20260.550781 155.025208 6209.529785 157.020798 52933.410156 160.021698 10959.929688 161.017105 7496.410156 177.0271 3248955.5 178.030106 90650.117188 192.056793 16743.5 193.023499 5549.879883 195.002197 9577.599609 204.057098 6613.959961 208.034103 6811.069824 216.022598 36168.871094 236.0289 357934.3125 237.031601 17305.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013938871 PEPMASS=360.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Penthiopyrad_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=C(NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CS1 INCHI=InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) INCHIAUX=PFFIDZXUXFLSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938871 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938871 SCANS=5090 41.038399 92297.101562 42.033798 10657.389648 43.0541 82072.59375 44.979301 5649.879883 51.003899 11956.990234 51.0228 7721.189941 52.917 8942.769531 52.9188 10431.540039 52.919701 6604.029785 53.002102 12599.839844 57.013302 17524.339844 57.069698 24654.410156 68.994499 21971.890625 71.028999 20293.710938 75.003899 114950.226562 79.0289 14811.730469 82.028503 58429.339844 82.994797 56572.058594 84.0243 7794.390137 95.010201 12632.549805 101.0196 427208.6875 102.022903 9364.900391 106.002502 5740.439941 107.023903 33650.71875 108.005402 12788.150391 110.021103 51097.691406 111.000999 12194.230469 111.026001 12161.089844 115.994102 55714.660156 116.0494 6078.080078 119.030296 10197.719727 120.989601 10185.320312 127.030098 24064.929688 129.025894 8373.849609 131.041397 10727.509766 134.006302 5957.390137 134.021103 67178.117188 134.034698 25448.029297 135.001007 36294.539062 135.985107 8114.830078 139.996506 6284.149902 144.055496 9367.129883 147.001205 8297.429688 149.032104 71163.828125 155.024994 9329.839844 157.020798 98981.25 160.021606 7619.430176 161.0168 8092.490234 177.026993 2371153.5 178.030106 67210.476562 192.056793 8965.719727 195.002594 8716.269531 204.057007 6233.779785 216.022507 13854.889648 236.029007 95898.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013938872 PEPMASS=360.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Penthiopyrad_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CC(C)C1=C(NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CS1 INCHI=InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) INCHIAUX=PFFIDZXUXFLSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938872 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938872 SCANS=5091 51.004002 24772.349609 57.069801 21434.519531 68.994598 60563.710938 75.003998 156782.484375 82.028702 32190.970703 82.994904 23698.529297 101.019699 232995.84375 106.002502 38165.078125 107.024002 21448.390625 110.021202 38413.980469 115.994202 32798.410156 134.021194 30064.140625 147.671707 24473.529297 147.694397 21975.849609 147.702805 23813.490234 149.032104 46610.609375 157.020798 41996.460938 177.026993 2568026.0 178.030106 71728.960938 216.022598 33940.941406 236.028793 698130.4375 237.031494 34955.859375 256.035004 117919.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013938873 PEPMASS=299.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenazate diazene_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C=C(C=C1)C1=CC=CC=C1)N=NC(=O)OC(C)C INCHI=InChI=1S/C17H18N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12H,1-3H3 INCHIAUX=AGTBLMHWQIEASU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938873 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938873 SCANS=5092 155.085403 116715.507812 170.096298 73343.570312 183.080399 106274.476562 184.075607 281487.71875 196.075897 51981.191406 197.083496 368303.375 197.992996 32093.5 198.089401 32562.080078 213.102295 1274832.125 214.105606 75777.101562 255.149597 45783.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013938874 PEPMASS=299.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenazate diazene_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C=C(C=C1)C1=CC=CC=C1)N=NC(=O)OC(C)C INCHI=InChI=1S/C17H18N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12H,1-3H3 INCHIAUX=AGTBLMHWQIEASU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938874 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938874 SCANS=5093 41.038399 20266.619141 43.0541 26670.939453 152.061996 35448.25 153.069702 120924.101562 155.085403 116240.710938 156.080704 214017.390625 169.064697 23292.929688 170.072495 52700.230469 170.096298 48123.121094 171.080002 19890.720703 181.076004 19843.560547 183.080307 22033.269531 184.075394 302375.59375 184.089401 106043.320312 185.078903 15319.580078 196.075607 244832.1875 197.083405 602964.25 197.993195 38378.191406 198.086807 35521.25 213.102295 226816.1875 214.105606 16541.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013938875 PEPMASS=299.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenazate diazene_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C=C(C=C1)C1=CC=CC=C1)N=NC(=O)OC(C)C INCHI=InChI=1S/C17H18N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12H,1-3H3 INCHIAUX=AGTBLMHWQIEASU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938875 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938875 SCANS=5094 41.038502 27560.980469 43.0541 30035.009766 128.061905 19071.089844 141.069794 44557.589844 152.062103 128757.859375 153.069794 162570.953125 155.085495 47202.820312 156.080795 395369.125 169.064804 119559.507812 170.072403 50738.601562 184.074905 72798.65625 184.088593 142361.6875 196.075699 572355.1875 197.083206 280617.59375 197.993195 31854.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013938876 PEPMASS=299.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenazate diazene_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C=C(C=C1)C1=CC=CC=C1)N=NC(=O)OC(C)C INCHI=InChI=1S/C17H18N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12H,1-3H3 INCHIAUX=AGTBLMHWQIEASU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938876 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938876 SCANS=5095 41.038502 29267.640625 43.0541 26603.599609 115.0541 26701.730469 128.061905 68984.453125 129.069702 26338.089844 141.069794 159824.5 152.061996 231182.640625 153.069595 105551.859375 156.080704 351619.375 169.064697 219607.65625 170.071594 30146.830078 184.088303 66276.96875 196.075607 617948.25 197.081604 68995.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013938877 PEPMASS=299.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenazate diazene_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C=C(C=C1)C1=CC=CC=C1)N=NC(=O)OC(C)C INCHI=InChI=1S/C17H18N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12H,1-3H3 INCHIAUX=AGTBLMHWQIEASU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938877 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938877 SCANS=5096 41.038502 31068.109375 43.0541 25246.289062 102.046303 61957.328125 115.0541 90697.046875 128.061905 120178.421875 129.069595 33278.589844 141.069794 344467.3125 152.061996 266973.9375 153.069107 48389.570312 154.064804 20798.990234 156.080704 207918.34375 168.080795 27670.539062 169.064804 200248.828125 196.075607 449757.375 197.079803 26987.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013938878 PEPMASS=299.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenazate diazene_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C=C(C=C1)C1=CC=CC=C1)N=NC(=O)OC(C)C INCHI=InChI=1S/C17H18N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12H,1-3H3 INCHIAUX=AGTBLMHWQIEASU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938878 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938878 SCANS=5097 41.038502 31821.640625 43.054199 19786.150391 102.046303 119744.226562 115.0541 210302.984375 127.0541 21130.220703 128.061905 149805.265625 129.069504 26479.869141 139.054199 21630.910156 141.069794 461762.4375 142.073395 19776.609375 145.064606 29377.480469 152.061996 237496.53125 153.068497 22247.119141 154.065002 19615.820312 155.060303 19042.800781 156.080704 88761.617188 167.072906 34329.511719 168.080597 36239.75 169.064697 119559.367188 196.075607 226930.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013938879 PEPMASS=299.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bifenazate diazene_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(C=C(C=C1)C1=CC=CC=C1)N=NC(=O)OC(C)C INCHI=InChI=1S/C17H18N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12H,1-3H3 INCHIAUX=AGTBLMHWQIEASU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938879 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938879 SCANS=5098 102.046204 107719.59375 115.0541 239479.59375 128.061905 87432.960938 139.054092 34885.738281 141.069794 212171.234375 147.696793 24536.310547 152.061996 168887.0 153.069397 50540.308594 156.080704 157479.8125 167.072693 21429.650391 168.080505 20557.650391 169.064697 123263.109375 184.088394 27409.669922 196.075607 335300.5625 197.081802 44411.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013938880 PEPMASS=332.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyrazamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1N(C(=O)SCC=C)C(N)=C(C1=O)C1=CC=CC=C1C INCHI=InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3 INCHIAUX=UTOHZQYBSYOOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938880 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938880 SCANS=5099 40.363701 1546.030029 40.931801 394.600006 41.039101 597.840027 42.794701 1063.75 43.999599 496.920013 44.2537 1492.97998 44.979198 1087.430054 45.692699 1044.939941 46.171001 1093.619995 47.254601 608.630005 52.917 15612.929688 52.9179 5109.180176 52.9189 15376.5 52.9198 12122.330078 54.160198 1498.339966 54.4655 423.950012 54.657398 1116.5 55.966202 393.75 57.5037 368.410004 60.518902 1315.630005 69.630096 381.880005 73.006599 590.52002 73.010498 257029.28125 73.464798 1586.02002 75.779404 1542.719971 79.220703 952.799988 80.766403 1031.300049 88.092201 1528.040039 89.035698 639.409973 89.373703 1344.619995 93.427299 922.330017 98.9841 1657.199951 108.762703 1174.390015 112.313202 1083.660034 117.630898 1607.109985 118.415901 1245.699951 119.926003 1659.060059 124.526497 398.839996 126.386101 996.390015 130.067093 2583.399902 131.073502 3295.909912 137.578201 1732.540039 142.760101 380.309998 154.663193 2096.649902 160.075607 2936.360107 163.635101 1166.780029 172.064301 1563.26001 175.122498 1043.709961 181.752502 1430.390015 182.9832 462.660004 185.107407 535.849976 187.159302 1295.339966 188.082001 414.0 189.089706 205923.734375 189.109406 511.619995 190.094604 7180.569824 200.106094 8676.169922 202.097702 1172.290039 202.133606 2240.27002 208.428802 1127.77002 208.884094 722.150024 211.992599 474.480011 213.102402 7903.140137 216.076904 18268.230469 216.113205 219142.96875 217.116898 5298.77002 223.968796 1124.839966 228.112701 1952.640015 229.121094 25879.669922 230.128998 3612220.5 230.154099 460.899994 231.136398 3446289.75 231.175003 387.709991 232.139893 214163.234375 244.143707 1055.01001 244.180099 2422.219971 245.074097 8021.259766 258.124115 31726.410156 262.101196 403706.03125 262.132599 1995.810059 263.104614 26125.919922 264.058502 1750.650024 270.165588 1263.969971 272.175995 2051315.375 272.208588 394.480011 273.179108 169106.53125 282.458893 1208.589966 290.096008 582552.8125 291.098907 40487.191406 292.144592 379.209991 304.14801 1121587.375 305.150787 101643.351562 312.152191 459.279999 321.312012 1671.030029 332.143097 461880.25 332.186707 2228.879883 333.145996 41934.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013938881 PEPMASS=332.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyrazamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1N(C(=O)SCC=C)C(N)=C(C1=O)C1=CC=CC=C1C INCHI=InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3 INCHIAUX=UTOHZQYBSYOOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938881 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938881 SCANS=5100 41.038502 82473.390625 73.010498 676730.9375 131.072906 104517.078125 158.059998 57107.640625 160.075699 53898.101562 189.0896 1394992.75 190.093307 66402.742188 216.113098 1345445.375 217.116104 74806.898438 230.128799 2471592.5 231.136093 1611545.375 232.139801 99156.671875 262.100891 244315.25 272.175812 82856.9375 304.147614 65754.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013938882 PEPMASS=332.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyrazamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1N(C(=O)SCC=C)C(N)=C(C1=O)C1=CC=CC=C1C INCHI=InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3 INCHIAUX=UTOHZQYBSYOOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938882 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938882 SCANS=5101 41.038502 126781.71875 73.010498 702805.25 129.057297 100003.75 130.065094 104926.929688 131.072906 543502.375 132.080505 117211.132812 144.068207 80801.289062 157.052307 95356.226562 158.059998 314298.03125 160.075607 92853.671875 172.063004 156181.0 189.089706 2411405.25 190.093307 120904.421875 216.113098 2001616.75 217.116196 119899.710938 230.128799 592409.375 231.136002 253711.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013938883 PEPMASS=332.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyrazamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1N(C(=O)SCC=C)C(N)=C(C1=O)C1=CC=CC=C1C INCHI=InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3 INCHIAUX=UTOHZQYBSYOOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938883 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938883 SCANS=5102 41.038502 137869.09375 44.979301 97149.820312 59.060299 92527.296875 73.010498 508651.375 103.054199 90653.171875 115.054199 66191.3125 116.061996 56698.691406 117.057297 98436.65625 118.065102 90366.140625 129.057297 262248.84375 130.065094 476635.34375 131.049194 53546.640625 131.072906 905695.9375 132.080505 263550.59375 144.068207 182019.953125 144.080795 63849.96875 145.076004 210791.453125 146.059799 76975.59375 146.071396 111433.539062 146.083801 80356.976562 147.091599 64799.011719 157.052307 173741.3125 158.059998 628941.5 160.0755 59071.929688 171.091705 64594.320312 172.063004 163866.5625 172.087097 51681.421875 173.070694 91148.992188 189.089706 1296267.75 190.093399 68747.039062 199.086594 99452.820312 216.113205 998737.5 217.116302 59599.140625 230.128998 51186.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013938884 PEPMASS=332.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyrazamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1N(C(=O)SCC=C)C(N)=C(C1=O)C1=CC=CC=C1C INCHI=InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3 INCHIAUX=UTOHZQYBSYOOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938884 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938884 SCANS=5103 41.038502 138318.4375 44.979301 117506.679688 59.060299 73459.9375 73.010597 330676.25 91.054199 44888.5 102.046402 66278.28125 103.054199 325075.1875 105.069901 46843.988281 115.054298 161550.625 116.061996 84148.71875 117.057297 205420.171875 118.065102 195577.8125 120.080803 54923.128906 128.0495 71969.421875 129.057297 352458.71875 130.041595 47624.589844 130.065201 1075553.0 131.049194 57153.519531 131.072906 887257.5 132.0569 43794.070312 132.068298 56347.691406 132.080597 329037.625 143.060394 39202.429688 144.068207 152356.25 144.080902 81030.546875 145.076096 315682.3125 146.059906 126457.289062 146.071503 147681.953125 146.083801 111167.039062 147.091599 66758.257812 156.044495 51798.5 157.052307 215273.09375 158.060104 537442.375 160.087204 43898.339844 171.055405 42327.910156 171.091797 71416.382812 172.063004 64434.070312 172.087097 41290.949219 173.070908 89557.476562 189.089798 349869.75 199.086594 40792.449219 216.113205 234872.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013938885 PEPMASS=332.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpyrazamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1N(C(=O)SCC=C)C(N)=C(C1=O)C1=CC=CC=C1C INCHI=InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3 INCHIAUX=UTOHZQYBSYOOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938885 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938885 SCANS=5104 41.038399 132916.984375 42.0336 34555.421875 44.979099 134336.6875 59.060101 33828.511719 73.010399 211504.71875 91.054001 100640.289062 93.069702 32541.5 102.046204 162516.640625 103.0541 703956.8125 105.069702 73974.75 115.0541 278249.9375 116.061798 77151.617188 117.057198 315170.59375 118.065002 299112.375 120.080704 64576.800781 128.049393 133673.203125 129.057205 411872.53125 130.041504 57181.25 130.065094 1521234.25 131.049103 39796.601562 131.060593 39980.730469 131.072693 627513.0625 132.056793 40620.898438 132.0681 95456.390625 132.080505 263933.875 143.060303 53075.691406 144.0681 73944.96875 144.080902 75249.476562 145.076004 337419.53125 146.059906 157113.515625 146.071503 139133.828125 146.083694 89523.179688 147.091507 32175.939453 155.060394 35173.921875 156.044495 35497.289062 156.0681 38822.089844 157.052307 150106.34375 158.059998 245593.046875 159.055405 50867.011719 160.087097 44866.539062 171.055405 38409.480469 171.091797 34123.390625 173.070999 62542.828125 189.089905 57306.878906 END IONS BEGIN IONS TITLE=CCMSLIB00013938886 PEPMASS=332.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenpyrazamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N1N(C(=O)SCC=C)C(N)=C(C1=O)C1=CC=CC=C1C INCHI=InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3 INCHIAUX=UTOHZQYBSYOOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938886 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938886 SCANS=5105 73.010597 265231.8125 77.038498 103444.492188 89.038498 45818.839844 90.046402 46323.078125 91.054199 168407.375 95.049103 96290.398438 102.046402 239219.453125 103.054199 681164.3125 104.0494 42848.949219 105.069901 48299.640625 115.054199 243421.984375 116.0494 45813.261719 116.061897 46144.949219 117.057297 262473.0625 118.065102 193815.734375 128.0495 119715.03125 129.057297 252932.4375 130.065201 1019221.625 131.072906 546667.4375 132.068207 50237.0 132.080597 178950.65625 144.068207 88068.726562 144.080902 50682.300781 145.076004 219595.890625 146.059906 104596.890625 146.071503 87281.65625 146.083694 59681.621094 157.052307 115151.359375 158.059998 312027.25 172.063004 84243.359375 173.070801 55074.171875 189.089706 829525.0 190.093506 42754.03125 199.0867 52995.910156 216.113205 748461.25 217.116302 43892.828125 230.128906 88269.492188 END IONS BEGIN IONS TITLE=CCMSLIB00013938887 PEPMASS=398.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzovindiflupyr_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C3C4CCC(C3=CC=C2)C4=C(Cl)Cl)C(=N1)C(F)F INCHI=InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26) INCHIAUX=CCCGEKHKTPTUHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938887 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938887 SCANS=5106 52.917 16213.879883 52.9184 11548.099609 52.919498 15204.509766 146.976105 204553.390625 159.036407 36700.058594 205.041107 13057.910156 212.081604 36083.679688 223.007004 6103.72998 230.036499 6714.5 232.087906 275381.0625 233.091293 15184.370117 286.09729 44598.328125 287.104706 22001.830078 306.10379 65645.382812 307.109894 6964.580078 322.074097 126798.507812 323.080109 26587.140625 326.109894 59729.011719 342.0802 576652.1875 343.083801 50236.25 350.025696 27026.990234 358.05069 78938.09375 359.054108 5552.459961 362.086487 56093.308594 363.089386 3000.840088 378.057098 363934.84375 379.059814 29241.5 398.063202 297685.0625 399.066406 26149.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013938888 PEPMASS=398.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzovindiflupyr_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C3C4CCC(C3=CC=C2)C4=C(Cl)Cl)C(=N1)C(F)F INCHI=InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26) INCHIAUX=CCCGEKHKTPTUHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938888 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938888 SCANS=5107 52.9174 7024.870117 110.999496 6101.02002 113.050903 16727.789062 129.009995 19983.130859 139.005707 27013.109375 146.976196 593393.4375 147.979599 14426.830078 159.036407 229928.390625 175.006897 8098.029785 194.059998 9819.049805 204.057602 7200.02002 205.041397 31079.619141 212.081696 128658.070312 214.041595 11179.740234 223.007507 12204.089844 230.036606 7979.180176 232.087906 189751.875 233.091095 8162.669922 258.102692 26509.460938 259.110107 21419.189453 278.108795 10311.230469 286.097504 155480.546875 287.104492 82946.882812 288.110291 8399.019531 294.079315 18865.419922 306.103607 90267.4375 307.110291 28100.330078 322.074005 217684.84375 323.080292 51085.699219 326.109802 40862.21875 330.019287 30410.130859 342.0802 281162.1875 343.084686 31628.029297 350.025513 35064.53125 358.05069 55370.308594 362.086609 14071.509766 378.056793 29743.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013938889 PEPMASS=398.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzovindiflupyr_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C3C4CCC(C3=CC=C2)C4=C(Cl)Cl)C(=N1)C(F)F INCHI=InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26) INCHIAUX=CCCGEKHKTPTUHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938889 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938889 SCANS=5108 110.999496 27943.910156 129.009995 99918.359375 139.0056 120667.039062 146.976196 556891.0625 152.061996 25584.960938 153.069702 31765.769531 159.036407 424583.875 212.081696 200723.90625 232.087997 42646.710938 258.102509 80915.5625 259.109985 39071.210938 286.097412 235410.6875 287.104492 150695.3125 288.111389 29350.880859 306.103607 49378.671875 307.110809 29147.130859 322.074005 151893.5625 323.080109 36578.550781 330.019409 70396.679688 342.080109 48328.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013938890 PEPMASS=398.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzovindiflupyr_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C3C4CCC(C3=CC=C2)C4=C(Cl)Cl)C(=N1)C(F)F INCHI=InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26) INCHIAUX=CCCGEKHKTPTUHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938890 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938890 SCANS=5109 109.039597 28166.320312 110.999496 58599.480469 112.007301 35299.0 129.010101 190039.65625 134.034805 31564.5 139.005707 212142.203125 141.069794 46472.539062 146.976196 303166.84375 152.061996 141196.65625 153.069595 72984.476562 159.036407 514092.1875 169.064804 29627.919922 187.030807 20455.609375 212.081894 157497.515625 258.102692 105269.25 259.109985 37145.941406 286.097687 178327.46875 287.104797 110524.6875 288.112396 38118.628906 322.07431 55435.679688 330.019806 54490.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013938891 PEPMASS=398.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzovindiflupyr_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C3C4CCC(C3=CC=C2)C4=C(Cl)Cl)C(=N1)C(F)F INCHI=InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26) INCHIAUX=CCCGEKHKTPTUHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938891 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938891 SCANS=5110 75.022797 29186.5 93.033401 20368.919922 109.039497 34103.019531 110.999496 81537.367188 112.007301 65447.171875 115.0541 53590.898438 129.009995 228105.65625 134.034805 40297.328125 139.005707 239071.15625 139.030197 49104.679688 141.069794 48113.890625 146.976196 128585.0625 151.054092 42420.21875 152.061996 290136.5 153.069504 95093.398438 159.036407 523397.4375 160.007294 40638.070312 169.064697 44644.320312 190.065094 27085.140625 204.080505 22163.080078 212.081802 81258.328125 217.076004 21146.880859 244.087204 17794.779297 258.102509 94849.09375 259.109711 21277.560547 260.082397 26064.390625 267.055908 23021.550781 272.082092 17812.400391 286.097595 109519.0625 287.104401 48136.980469 288.11261 23440.650391 322.07431 16308.019531 330.019714 17967.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013938892 PEPMASS=398.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzovindiflupyr_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C3C4CCC(C3=CC=C2)C4=C(Cl)Cl)C(=N1)C(F)F INCHI=InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26) INCHIAUX=CCCGEKHKTPTUHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938892 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938892 SCANS=5111 42.033699 30916.810547 75.022697 81485.070312 93.033302 21053.179688 95.049004 17432.449219 109.039497 41396.28125 110.999496 101977.421875 112.007301 105542.96875 115.0541 98158.242188 129.009995 248905.046875 134.034805 42629.238281 139.005707 249945.734375 139.030197 107720.820312 141.069901 31160.599609 146.976196 54579.871094 151.054199 53912.21875 152.061996 471926.28125 153.069305 122526.953125 159.036407 519055.5 160.007401 106110.742188 169.064697 74623.601562 177.057205 19947.800781 190.065201 53967.5 203.072998 17668.349609 204.080704 37710.199219 205.076508 17836.699219 212.082001 36420.441406 215.072906 22771.089844 216.067993 24751.539062 217.076004 28492.849609 226.029404 20540.109375 228.080597 20832.470703 229.077194 20283.759766 243.080002 17342.060547 244.087097 21406.460938 258.102692 78394.65625 260.082703 26089.800781 267.056213 18473.630859 286.0979 75962.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013938893 PEPMASS=398.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benzovindiflupyr_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=C3C4CCC(C3=CC=C2)C4=C(Cl)Cl)C(=N1)C(F)F INCHI=InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26) INCHIAUX=CCCGEKHKTPTUHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938893 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938893 SCANS=5112 75.022797 102426.148438 109.039497 41386.070312 110.999496 67333.859375 112.007301 79485.8125 115.054199 69770.960938 129.010101 184950.78125 139.005707 215265.6875 139.030197 59418.96875 146.976196 237610.78125 151.054199 52730.429688 152.061996 369231.5 153.069305 84135.859375 159.036407 478834.96875 160.007401 96314.9375 169.064697 84111.367188 190.065201 60473.238281 212.081894 150945.40625 216.068604 39137.011719 258.1026 181312.8125 259.109802 52121.648438 260.082489 37084.878906 286.097595 408447.875 287.104614 223185.71875 288.112091 68364.53125 294.079498 37617.730469 306.10379 66098.070312 307.110992 35668.371094 322.074188 215878.296875 323.079987 48012.238281 330.019501 167131.90625 342.080414 50493.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013938894 PEPMASS=285.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metominostrobin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1OC1=CC=CC=C1 INCHI=InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+ INCHIAUX=HIIRDDUVRXCDBN-OBGWFSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938894 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938894 SCANS=5113 58.028599 427796.90625 95.049004 87594.34375 111.0439 297088.46875 168.080795 179045.421875 194.060303 179521.890625 196.075699 14534669.0 197.078995 894450.4375 238.086502 144671.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013938895 PEPMASS=285.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metominostrobin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1OC1=CC=CC=C1 INCHI=InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+ INCHIAUX=HIIRDDUVRXCDBN-OBGWFSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938895 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938895 SCANS=5114 58.028599 517873.46875 65.038399 975530.25 77.038498 296375.9375 93.033401 757673.3125 95.049004 831480.75 104.0494 397840.65625 105.044601 195300.390625 111.0439 890287.1875 141.069794 123383.992188 151.054199 82144.929688 167.072906 244268.6875 168.080704 777903.25 169.064804 113543.007812 169.083801 39481.378906 170.060196 48009.359375 178.065094 213561.59375 194.060104 229646.515625 196.075607 9486180.0 197.078903 597032.9375 210.0914 79322.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013938896 PEPMASS=285.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metominostrobin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1OC1=CC=CC=C1 INCHI=InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+ INCHIAUX=HIIRDDUVRXCDBN-OBGWFSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938896 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938896 SCANS=5115 51.0229 90412.132812 58.028599 530317.75 65.038498 2395035.75 77.038498 855472.8125 93.033401 722622.875 95.049103 2112928.25 104.0494 1126244.5 105.044601 494755.5 111.043999 806938.1875 141.069901 381598.75 151.054199 225856.578125 166.065201 139355.9375 167.072906 964171.6875 168.080597 835458.5 169.064804 190891.0625 178.065094 241729.265625 194.059998 129069.710938 196.075607 3203087.5 197.078995 196926.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013938897 PEPMASS=285.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metominostrobin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1OC1=CC=CC=C1 INCHI=InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+ INCHIAUX=HIIRDDUVRXCDBN-OBGWFSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938897 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938897 SCANS=5116 51.0229 298089.0 58.028702 540333.0 65.038498 2767963.5 77.038498 1258486.5 93.033501 267920.28125 95.049103 2727774.0 104.0494 1397304.625 105.044701 638652.625 111.043999 306254.15625 115.054199 321096.75 139.054306 91127.992188 141.069901 503109.15625 151.054306 251287.59375 166.065201 205301.28125 167.072998 1522649.75 168.0802 393176.9375 169.064804 232595.078125 170.060196 103010.070312 178.065201 117554.757812 196.075699 676243.625 END IONS BEGIN IONS TITLE=CCMSLIB00013938898 PEPMASS=285.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metominostrobin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1OC1=CC=CC=C1 INCHI=InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+ INCHIAUX=HIIRDDUVRXCDBN-OBGWFSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938898 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938898 SCANS=5117 51.022701 682045.3125 58.0285 520070.53125 65.038399 2302550.5 77.038399 1445319.5 95.049004 2690427.5 104.049301 1164899.875 105.044601 620567.125 115.0541 719215.375 139.054199 189032.796875 140.049393 147166.109375 141.069794 369973.6875 151.054199 173969.9375 166.065201 254593.65625 167.072906 1527953.375 168.078796 137936.015625 169.064804 232798.3125 170.060196 107984.617188 196.075806 115016.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013938899 PEPMASS=285.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metominostrobin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1OC1=CC=CC=C1 INCHI=InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+ INCHIAUX=HIIRDDUVRXCDBN-OBGWFSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938899 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938899 SCANS=5118 50.0149 101705.65625 51.022701 1219564.25 58.0285 478614.09375 65.0383 1634930.5 77.0383 1405334.875 95.048897 2318166.75 104.049202 773736.125 105.044502 537814.75 115.0541 1106466.0 139.054092 331319.0625 140.049301 198728.34375 140.061798 127916.929688 141.069794 185779.234375 150.046402 116363.71875 151.054092 96722.179688 166.065094 383207.21875 167.072906 1129981.375 169.064804 169963.21875 170.060196 84078.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013938900 PEPMASS=285.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metominostrobin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C(=N\OC)\C1=CC=CC=C1OC1=CC=CC=C1 INCHI=InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+ INCHIAUX=HIIRDDUVRXCDBN-OBGWFSINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938900 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938900 SCANS=5119 50.014999 193362.421875 51.0228 1146844.0 58.028599 353987.1875 63.0228 107934.289062 65.038399 1450148.5 77.038399 764429.75 89.038399 165180.53125 93.033401 67570.453125 95.049004 2032320.75 104.049301 722318.5 105.044601 504802.59375 111.0439 197819.34375 115.0541 710726.5625 139.054199 386612.8125 140.049393 153222.59375 141.069794 229512.765625 150.046402 84312.851562 151.054092 94230.398438 166.065201 280893.78125 167.072906 959817.4375 168.080093 193128.375 169.064804 170412.375 170.060196 70692.96875 196.075699 422807.625 END IONS BEGIN IONS TITLE=CCMSLIB00013938901 PEPMASS=325.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prochloraz Metabolite BTS44595_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(N)=O INCHI=InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18) INCHIAUX=MPNJTIZLDHWBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938901 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938901 SCANS=5120 44.049301 41774.488281 44.425598 1529.400024 46.257099 1512.719971 46.646 1391.810059 52.916901 10122.459961 52.917702 5437.160156 52.918598 10834.839844 52.919399 11545.480469 58.064999 10362.769531 61.9156 1462.76001 63.683201 1374.359985 70.028603 12515.910156 70.065201 2761.070068 72.080597 34771.578125 72.389 1772.420044 77.8759 1568.310059 86.096199 399277.0625 87.055099 18158.189453 87.099602 6201.27002 90.563797 1496.829956 101.070801 2227.959961 109.360199 1433.640015 121.232399 1654.579956 129.102005 1234078.5 129.113098 1511.27002 130.105392 30897.119141 174.052597 8733.370117 222.947601 4288.430176 239.974197 15535.459961 265.953613 8246.900391 275.037598 1673.51001 282.02121 2054416.75 283.024414 116023.539062 283.059906 2084.73999 308.000488 39741.761719 325.026886 461951.15625 326.029907 27767.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013938902 PEPMASS=325.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prochloraz Metabolite BTS44595_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(N)=O INCHI=InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18) INCHIAUX=MPNJTIZLDHWBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938902 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938902 SCANS=5121 41.0383 11786.599609 43.054001 13684.230469 44.049198 359069.625 44.051498 16790.699219 58.0648 98434.992188 59.072601 10103.120117 70.028397 41979.351562 70.064697 18957.839844 72.080399 120343.96875 86.096001 1001922.25 87.054901 113229.148438 87.099297 21685.259766 101.070503 20143.75 129.101898 1074916.0 130.105301 30306.689453 222.947601 18958.679688 239.974106 19735.630859 282.021393 509706.59375 283.024689 28456.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013938903 PEPMASS=325.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prochloraz Metabolite BTS44595_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(N)=O INCHI=InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18) INCHIAUX=MPNJTIZLDHWBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938903 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938903 SCANS=5122 41.038399 26357.070312 43.054001 26478.550781 44.049301 644604.5 44.051601 23328.630859 58.064899 150344.03125 70.028503 34157.539062 72.080498 76506.453125 86.0961 703513.5 87.055 220454.453125 129.102097 546659.5 282.021606 34605.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013938904 PEPMASS=325.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prochloraz Metabolite BTS44595_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(N)=O INCHI=InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18) INCHIAUX=MPNJTIZLDHWBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938904 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938904 SCANS=5123 41.038399 45143.601562 43.054001 37325.769531 44.049301 702957.75 44.051601 26783.380859 52.919102 15590.280273 58.064899 144229.984375 70.028503 24739.419922 72.080498 32065.25 86.0961 331964.6875 87.055 206991.609375 129.102097 201511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013938905 PEPMASS=325.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prochloraz Metabolite BTS44595_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(N)=O INCHI=InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18) INCHIAUX=MPNJTIZLDHWBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938905 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938905 SCANS=5124 41.038399 57151.691406 42.033699 15451.099609 43.054001 42001.351562 44.049301 682765.9375 44.051601 26045.609375 52.917702 21189.220703 58.064899 134672.84375 70.028503 15421.629883 70.064903 8845.44043 72.080498 18619.669922 73.039398 15811.110352 86.0961 136490.03125 87.055 136753.046875 129.102097 60838.238281 132.960403 8196.429688 158.976303 9745.290039 161.963303 13430.080078 166.921494 20555.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013938906 PEPMASS=325.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prochloraz Metabolite BTS44595_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(N)=O INCHI=InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18) INCHIAUX=MPNJTIZLDHWBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938906 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938906 SCANS=5125 41.038399 63864.800781 42.0336 16941.140625 43.054001 38854.921875 44.012901 7531.589844 44.049301 618244.125 44.051601 21781.710938 52.9174 12997.099609 52.919102 14517.139648 58.064899 111932.773438 70.028503 9441.839844 72.080498 11166.629883 73.039398 15265.349609 86.096199 49435.921875 87.055 77310.882812 129.102097 15010.780273 132.960495 15503.139648 161.963196 14907.099609 166.921494 30401.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013938907 PEPMASS=325.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Prochloraz Metabolite BTS44595_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(N)=O INCHI=InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18) INCHIAUX=MPNJTIZLDHWBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938907 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938907 SCANS=5126 58.064899 93367.757812 70.028503 13013.290039 70.064903 7975.549805 72.080498 19659.300781 73.039398 9731.589844 82.944702 6511.709961 86.096199 194549.625 87.055 111940.171875 129.102097 124256.953125 132.960495 7628.669922 147.663605 9070.669922 147.669693 11949.839844 147.676895 16141.030273 147.696701 19947.359375 147.703995 9432.490234 147.709503 10149.700195 158.976105 7486.540039 161.963196 7231.52002 166.9216 15865.139648 194.916504 8267.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013938908 PEPMASS=366.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriofenone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C(C(=O)C2=C(C)C(Cl)=CN=C2OC)C(C)=C1 INCHI=InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 INCHIAUX=NMVCBWZLCXANER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938908 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938908 SCANS=5127 42.8288 1009.26001 48.743301 953.580017 52.7201 820.830017 52.917301 10808.80957 52.918598 20887.289062 52.9198 2139.070068 60.084499 1036.209961 61.175598 908.099976 72.493202 895.890015 76.050003 1001.01001 98.555397 1150.719971 110.002899 966.320007 111.495598 858.140015 126.052399 4602.02002 128.9048 847.099976 138.886795 802.719971 139.268097 897.630005 141.644394 827.359985 144.020294 1512.699951 154.662994 1362.189941 158.560394 1053.050049 161.7509 792.140015 162.818604 840.26001 171.044098 4140.0 172.677795 1155.699951 181.0495 13727.549805 184.016006 1318945.875 185.019196 43928.609375 195.126801 861.609985 200.831299 1188.900024 202.026901 8672.730469 203.253799 984.26001 209.080795 506401.0625 210.084106 24863.800781 216.935593 821.640015 262.215088 3880.76001 277.671387 911.210022 302.115112 867.859985 307.272614 1273.689941 320.067993 14277.019531 365.276886 5495.919922 366.110107 1251967.375 366.280487 1327.98999 367.113312 119491.960938 367.158386 865.630005 END IONS BEGIN IONS TITLE=CCMSLIB00013938909 PEPMASS=366.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriofenone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C(C(=O)C2=C(C)C(Cl)=CN=C2OC)C(C)=C1 INCHI=InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 INCHIAUX=NMVCBWZLCXANER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938909 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938909 SCANS=5128 93.057198 7395.870117 128.026199 38991.410156 144.021103 42115.621094 153.034103 8638.349609 156.021301 14415.980469 158.036896 9483.790039 165.054596 7617.680176 166.0625 37230.878906 170.000305 11964.549805 171.044601 51953.929688 181.049606 78877.523438 184.016098 2819961.75 185.019302 112942.09375 188.011002 14486.620117 194.057602 38528.46875 202.026703 59672.390625 209.080994 1282028.875 210.084396 71017.171875 320.068604 57551.800781 336.063812 9754.55957 366.110413 133632.375 367.113892 11859.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013938910 PEPMASS=366.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriofenone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C(C(=O)C2=C(C)C(Cl)=CN=C2OC)C(C)=C1 INCHI=InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 INCHIAUX=NMVCBWZLCXANER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938910 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938910 SCANS=5129 93.057198 44789.171875 110.059998 24265.589844 120.0569 26776.259766 128.026093 197469.359375 144.021103 309702.75 148.051895 45179.519531 153.033997 46773.808594 156.021103 71313.3125 158.036697 23434.050781 165.054703 70315.953125 166.0625 276237.71875 168.992493 31959.929688 171.044601 60460.828125 176.046799 39421.890625 181.049606 84931.578125 184.016006 1824923.375 185.019196 75789.84375 194.057404 152354.546875 202.026596 162024.0 209.080902 1242683.875 210.084305 67643.859375 320.06839 63200.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013938911 PEPMASS=366.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriofenone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C(C(=O)C2=C(C)C(Cl)=CN=C2OC)C(C)=C1 INCHI=InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 INCHIAUX=NMVCBWZLCXANER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938911 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938911 SCANS=5130 65.038498 44006.648438 86.999603 38076.390625 90.033798 52060.011719 91.054199 55783.191406 93.057198 97484.171875 110.059998 42784.46875 120.056999 127316.132812 126.010597 66620.96875 128.026093 279432.25 136.051895 68905.46875 137.059692 54246.730469 144.021103 613765.6875 148.051895 143718.984375 151.039093 53022.371094 153.033997 72228.09375 156.021103 85619.65625 165.054703 235872.21875 166.0625 589293.0625 168.992599 77433.46875 176.046799 72266.382812 181.049606 57669.78125 184.016006 649571.375 194.057404 164272.953125 202.026596 111860.820312 209.080902 560158.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938912 PEPMASS=366.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriofenone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C(C(=O)C2=C(C)C(Cl)=CN=C2OC)C(C)=C1 INCHI=InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 INCHIAUX=NMVCBWZLCXANER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938912 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938912 SCANS=5131 65.038498 78998.203125 86.999496 84708.203125 90.033699 151403.625 91.0541 193057.90625 92.049301 37027.609375 92.061996 45239.550781 93.057198 113772.101562 95.049103 37525.53125 98.999496 88874.898438 108.0569 39408.988281 109.064796 33033.601562 110.059998 37405.320312 113.002701 26459.519531 114.010498 28743.960938 119.049103 42936.210938 120.0569 207103.3125 123.044098 51809.609375 126.010498 97160.15625 128.026093 191019.375 134.036301 27964.869141 135.044006 70772.570312 136.051895 123845.40625 137.059601 66869.851562 144.021103 563090.0 147.044098 25919.660156 148.051895 182244.34375 151.039001 127025.929688 153.033997 48062.539062 156.021103 45653.019531 158.036804 32750.830078 165.054703 345897.125 166.062393 467416.9375 168.992599 78949.046875 176.046799 51422.449219 179.033905 33340.628906 184.016098 153102.234375 187.003204 39289.699219 193.049698 32947.710938 194.057404 67029.882812 202.026596 35512.160156 209.080994 128350.703125 276.042511 33817.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013938913 PEPMASS=366.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriofenone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C(C(=O)C2=C(C)C(Cl)=CN=C2OC)C(C)=C1 INCHI=InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 INCHIAUX=NMVCBWZLCXANER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938913 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938913 SCANS=5132 63.022701 30986.589844 65.038399 104926.46875 79.054001 42870.789062 86.999397 106920.046875 90.0336 233626.921875 91.054001 360544.46875 92.049202 31625.810547 92.061897 57890.800781 93.057098 104367.78125 95.048897 83753.078125 98.999397 159052.9375 105.033302 43766.601562 106.0411 36541.410156 107.049004 45953.398438 108.056801 61304.101562 109.064598 54435.109375 113.002502 60204.039062 114.010399 31238.400391 119.049004 69057.15625 120.056801 165421.546875 123.0439 107964.757812 126.010399 82095.773438 128.026001 89824.882812 134.036102 37336.898438 135.0439 106822.070312 136.051697 110588.140625 137.059494 62154.578125 144.020996 347342.625 147.044006 30965.5 148.051804 122717.101562 151.038895 183930.984375 159.008102 32077.679688 165.054596 314565.34375 166.062302 197726.6875 168.992493 51931.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013938914 PEPMASS=366.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyriofenone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=C(OC)C(OC)=C(C(=O)C2=C(C)C(Cl)=CN=C2OC)C(C)=C1 INCHI=InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 INCHIAUX=NMVCBWZLCXANER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938914 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938914 SCANS=5133 51.0229 30705.609375 63.0229 35735.96875 65.038498 88973.726562 72.983902 32739.400391 77.038498 44469.839844 78.033798 49659.710938 79.0541 53129.539062 86.999603 60844.25 90.033798 125973.132812 91.054199 255430.234375 93.057198 72328.1875 95.049103 85517.90625 98.999496 97974.953125 105.033501 30737.660156 107.049202 41009.96875 113.002701 31988.259766 119.049202 36088.230469 120.056999 95798.898438 123.043999 75220.546875 126.010597 42519.921875 128.026093 135609.671875 135.044006 62720.109375 136.051895 60484.191406 137.059692 39642.089844 144.021103 348930.90625 148.051895 86175.5625 151.039093 87892.710938 153.033997 33106.339844 156.021103 42935.808594 165.054703 200106.359375 166.0625 277961.09375 168.992493 40492.699219 176.046799 33300.269531 181.049698 34488.96875 184.016098 479919.71875 187.003204 34958.921875 194.057495 90468.117188 202.026703 111004.210938 209.080994 447608.0625 276.042603 46469.78125 320.068604 59340.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013938915 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)/t13-,18+ INCHIAUX=IDJJHEIUIYGFDX-QGGXVJLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938915 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938915 SCANS=5134 40.637402 565.570007 43.434502 592.26001 44.878899 704.849976 46.496201 456.049988 47.396 1315.420044 50.007702 518.25 50.035801 499.320007 51.447201 546.390015 52.465199 586.179993 52.834702 567.590027 52.916401 1789.380005 52.916901 4108.700195 52.9174 8829.099609 52.918201 5617.049805 52.9189 6595.109863 52.919498 9526.669922 52.920101 1602.01001 56.068901 550.820007 58.1632 675.109985 59.1213 535.210022 59.733799 669.150024 61.114399 457.600006 66.8899 1007.559998 68.362801 604.650024 69.321899 1116.449951 69.844803 586.039978 81.248596 687.969971 81.344902 645.809998 85.393501 662.549988 88.555603 659.809998 89.389397 1063.23999 91.559799 733.909973 96.080803 3586.530029 96.087402 591.409973 96.277603 595.52002 109.7826 660.75 110.461502 610.409973 116.814201 525.77002 117.069504 1228.109985 118.187599 1069.449951 119.085503 8166.5 126.1483 776.159973 133.664001 656.400024 140.210403 699.090027 143.0858 1254.689941 146.892303 686.02002 147.080399 1505.51001 148.206604 542.169983 148.252197 1223.219971 151.376205 515.849976 152.6604 685.75 154.661102 2047.02002 155.085602 3610.719971 157.100906 1222.390015 173.059692 24875.25 183.116501 1265.819946 192.316605 1193.719971 195.064804 786.900024 197.132706 11321.820312 199.148407 6670.430176 203.094696 708.469971 207.065201 64209.710938 209.132294 14007.589844 216.101898 141970.875 216.124893 1554.780029 217.106003 1729.189941 225.127502 14101.019531 227.143005 84978.703125 228.147293 3000.969971 235.735306 605.210022 242.153305 7660.430176 249.900208 721.820007 252.138397 2692.97998 253.122406 99060.5 253.150101 1391.839966 254.126907 2175.429932 259.168701 9822.019531 269.283691 596.570007 270.148895 752227.75 271.152191 54110.871094 275.126892 751.900024 287.019104 630.130005 287.147797 503.950012 291.0737 658.200012 300.875305 4315.540039 302.174988 4369047.5 303.178406 396295.1875 303.21521 528.820007 303.484985 3423.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013938916 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)/t13-,18+ INCHIAUX=IDJJHEIUIYGFDX-QGGXVJLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938916 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938916 SCANS=5135 96.080704 43955.621094 117.069901 77948.703125 119.085503 96337.398438 124.075699 39133.660156 131.085495 20310.779297 136.075699 26081.380859 143.085602 49970.851562 145.064804 41096.171875 147.080399 34021.96875 155.085602 91208.882812 157.101196 25374.169922 171.080597 17427.380859 173.059799 238557.71875 181.101196 26134.769531 183.116806 45917.339844 197.132507 113383.960938 199.148102 18422.839844 207.065308 57174.691406 207.116806 37002.511719 209.132507 27792.210938 214.159103 31043.230469 216.102005 1440059.875 217.105194 82002.25 225.127502 101306.1875 227.143097 28282.429688 228.102005 21798.140625 242.154007 32533.400391 252.138397 16935.769531 253.122406 181841.84375 270.148895 1359239.5 271.152191 112279.117188 302.174988 791580.0625 303.178497 70327.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013938917 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)/t13-,18+ INCHIAUX=IDJJHEIUIYGFDX-QGGXVJLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938917 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938917 SCANS=5136 91.054199 45401.179688 96.080704 78471.929688 117.069901 488666.53125 119.085503 281345.4375 131.085602 64949.089844 143.085602 150059.8125 145.064896 114464.3125 145.101196 123439.148438 147.080505 69030.59375 155.085602 223304.5625 157.101303 46688.019531 169.101196 47680.371094 173.059799 278709.90625 181.101303 37893.691406 182.108994 39767.660156 183.116806 63983.589844 188.106995 55178.46875 197.132507 120635.273438 207.116898 52538.199219 216.102005 2873755.25 217.105194 176991.96875 225.127502 65841.90625 253.122406 44887.628906 270.148987 365935.71875 302.175201 47610.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013938918 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)/t13-,18+ INCHIAUX=IDJJHEIUIYGFDX-QGGXVJLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938918 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938918 SCANS=5137 42.033798 44980.738281 67.0541 41020.761719 79.0541 42941.421875 91.0541 119421.1875 96.080704 60168.898438 105.069801 131660.53125 115.054199 87789.132812 117.069801 892866.1875 119.085503 491848.15625 128.062103 42004.011719 129.069901 61363.691406 130.077698 97431.398438 131.085495 90099.617188 143.085602 249161.328125 145.064896 77601.140625 145.088593 102661.25 145.101196 507595.5 147.080399 112751.539062 155.085602 257898.515625 158.072693 46114.378906 160.112198 114774.117188 169.101196 56971.289062 173.059799 80267.96875 173.082993 41690.789062 173.096497 74262.710938 182.1091 47852.929688 188.106995 164624.546875 192.093399 41639.050781 216.102005 1924275.625 217.105301 120814.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013938919 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)/t13-,18+ INCHIAUX=IDJJHEIUIYGFDX-QGGXVJLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938919 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938919 SCANS=5138 42.033699 101276.398438 67.0541 43338.71875 79.0541 67811.59375 91.0541 287584.71875 95.049004 31038.519531 96.080704 35601.101562 103.0541 46764.679688 105.069801 309330.375 115.054199 268111.25 117.069801 913969.4375 118.073303 34627.0 119.085503 608110.1875 124.039299 35516.738281 128.061996 151884.015625 129.069794 124457.65625 130.077698 319989.40625 131.085205 63592.730469 133.064804 47210.621094 141.069901 32090.839844 142.077698 36852.878906 143.085495 289348.1875 145.065002 49575.648438 145.088593 229077.234375 145.101196 542776.0 147.080399 88768.117188 153.069901 47749.429688 155.085602 214186.421875 157.088593 44024.261719 158.072693 115692.21875 160.112106 106157.601562 167.085602 52014.789062 169.101105 36644.261719 170.096497 32420.060547 173.083298 82967.578125 173.096802 43000.449219 179.085495 37769.160156 183.067902 37483.261719 188.106995 130026.742188 192.093307 33729.289062 216.102005 575574.0 217.105301 35666.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013938920 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)/t13-,18+ INCHIAUX=IDJJHEIUIYGFDX-QGGXVJLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938920 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938920 SCANS=5139 42.033699 133012.734375 67.054001 41258.230469 77.038399 26160.390625 79.054001 90675.859375 91.054001 512233.9375 95.048897 68832.960938 103.0541 81042.65625 104.061897 38007.21875 105.069702 428956.84375 115.0541 524086.1875 116.061699 53416.339844 117.069702 694224.5 119.085403 524346.0 124.0392 29145.820312 128.061905 318177.875 129.069702 234590.734375 130.065399 59018.519531 130.077499 457795.59375 131.084396 34135.980469 132.0569 28779.230469 133.064697 39353.289062 141.069794 65165.648438 142.077499 42528.921875 143.085495 216248.1875 144.080704 73502.210938 145.064804 58911.621094 145.088501 238115.1875 145.101196 252697.453125 147.080307 40226.25 153.069794 78983.117188 154.077606 33499.300781 155.085495 134584.484375 157.088501 43855.011719 158.072601 129425.976562 160.112 45121.929688 165.069901 40493.488281 167.085495 60102.261719 173.083298 70347.28125 179.085495 35741.78125 183.067795 35621.75 188.106903 44335.300781 216.102005 96451.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013938921 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spirotetramat-enol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)/t13-,18+ INCHIAUX=IDJJHEIUIYGFDX-QGGXVJLZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938921 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938921 SCANS=5140 65.038399 59344.46875 67.054001 28660.220703 77.038399 70381.257812 79.054001 74465.90625 91.054001 424024.21875 95.048897 93317.679688 96.080597 27346.859375 102.046303 28697.660156 103.0541 87747.5625 104.061897 28202.330078 105.069702 209951.65625 115.0541 514636.875 116.0616 33705.039062 117.069702 531779.5625 119.085403 329383.5625 127.054199 30458.390625 128.061905 305111.9375 129.069702 189758.75 130.065094 57442.921875 130.077499 185217.140625 131.085098 39044.621094 141.069794 55855.660156 143.085495 152413.375 144.080704 67489.78125 145.064697 79249.453125 145.088394 106166.40625 145.101105 220238.0 147.080307 47254.488281 152.061996 42109.980469 153.069702 49813.839844 155.085495 132813.34375 158.072495 55609.339844 160.112 48124.730469 165.069794 45768.328125 167.085495 31380.679688 169.101196 26728.599609 173.059692 47061.328125 173.083099 35478.230469 173.096603 28053.839844 188.106903 72385.570312 216.102005 1132035.625 217.105194 71701.023438 270.1492 46310.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013938922 PEPMASS=464.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol-glucoside_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)/t14-,16-,18-,19+,20-,23+,24+/m1/s1 INCHIAUX=UZUGTDHNHPYPHX-WNHDOHIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938922 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938922 SCANS=5141 52.916901 4070.179932 52.9175 6114.109863 52.918098 13117.790039 52.919102 6303.049805 52.919701 4186.700195 302.17511 261070.375 303.178589 16892.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013938923 PEPMASS=464.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol-glucoside_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)/t14-,16-,18-,19+,20-,23+,24+/m1/s1 INCHIAUX=UZUGTDHNHPYPHX-WNHDOHIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938923 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938923 SCANS=5142 52.916698 5778.089844 52.9179 10663.530273 52.919201 9025.150391 52.919701 4196.830078 216.101303 10547.55957 270.148804 29378.900391 302.17511 229113.78125 303.178406 17084.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013938924 PEPMASS=464.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol-glucoside_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)/t14-,16-,18-,19+,20-,23+,24+/m1/s1 INCHIAUX=UZUGTDHNHPYPHX-WNHDOHIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938924 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938924 SCANS=5143 52.918598 28961.539062 154.676407 7367.040039 155.0858 6389.089844 173.059601 7733.410156 216.102005 79755.898438 253.122498 7359.589844 270.1492 80812.007812 271.152191 5343.839844 302.175507 111687.710938 302.211914 3856.949951 303.178802 7739.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013938925 PEPMASS=464.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol-glucoside_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)/t14-,16-,18-,19+,20-,23+,24+/m1/s1 INCHIAUX=UZUGTDHNHPYPHX-WNHDOHIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938925 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938925 SCANS=5144 52.916801 7214.97998 52.919498 11443.429688 117.069603 25564.939453 119.085297 12346.299805 145.065002 7307.100098 155.085403 12301.480469 173.059692 19873.980469 216.102005 187857.078125 217.105194 6254.350098 270.149109 64369.960938 302.175415 19765.880859 END IONS BEGIN IONS TITLE=CCMSLIB00013938926 PEPMASS=464.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-enol-glucoside_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)/t14-,16-,18-,19+,20-,23+,24+/m1/s1 INCHIAUX=UZUGTDHNHPYPHX-WNHDOHIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938926 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938926 SCANS=5145 91.0541 6769.399902 117.069603 47912.128906 119.085403 21955.900391 143.085297 15329.110352 145.100998 20896.570312 147.661606 8038.879883 147.671997 21333.189453 147.679092 12654.040039 147.694504 16471.740234 147.699295 5101.609863 147.703903 21818.279297 147.713104 5447.97998 155.085297 19443.779297 173.059494 11478.490234 188.106003 7635.399902 216.101898 211271.953125 217.104996 8235.919922 270.149811 16479.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013938927 PEPMASS=318.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-keto-hydroxy_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(O)(C2=O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)/t13-,17+,18? INCHIAUX=XOVCVOLJZHNHLA-GESSKKQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938927 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938927 SCANS=5146 52.918098 6674.379883 52.919498 4542.359863 109.064697 16920.630859 133.064697 18089.619141 140.070801 5753.029785 173.059692 13914.219727 197.132294 21589.230469 212.143204 5072.049805 214.086105 117854.398438 225.127502 7372.319824 240.138107 24133.710938 243.138107 15779.75 268.133209 584505.875 269.136414 43963.671875 272.164886 7670.290039 300.159302 2140501.5 301.162598 203694.734375 318.171509 6853.810059 END IONS BEGIN IONS TITLE=CCMSLIB00013938928 PEPMASS=318.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-keto-hydroxy_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(O)(C2=O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)/t13-,17+,18? INCHIAUX=XOVCVOLJZHNHLA-GESSKKQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938928 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938928 SCANS=5147 117.069801 76730.320312 140.070496 85585.898438 145.064697 48880.878906 155.085495 50171.660156 173.059692 127241.3125 195.116806 60474.539062 197.132401 80070.140625 212.143295 51140.359375 214.086197 1163282.125 215.089401 69292.5625 226.086105 45669.878906 240.138306 100084.59375 268.133209 1058961.625 269.136414 90676.5625 300.159302 490048.09375 301.162598 43695.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013938929 PEPMASS=318.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-keto-hydroxy_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(O)(C2=O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)/t13-,17+,18? INCHIAUX=XOVCVOLJZHNHLA-GESSKKQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938929 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938929 SCANS=5148 67.0541 45260.921875 94.065002 49579.488281 117.069801 422256.96875 122.059998 66263.429688 140.070496 129981.570312 143.085495 115795.726562 145.064804 117407.367188 155.085495 102901.617188 171.080505 190848.796875 173.059692 138656.484375 195.116898 88294.0625 197.132507 42930.210938 212.143494 65311.761719 214.086304 1744024.25 215.089493 108856.796875 226.086197 67469.898438 240.138504 61713.980469 268.133392 303100.875 END IONS BEGIN IONS TITLE=CCMSLIB00013938930 PEPMASS=318.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-keto-hydroxy_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(O)(C2=O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)/t13-,17+,18? INCHIAUX=XOVCVOLJZHNHLA-GESSKKQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938930 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938930 SCANS=5149 67.054199 61236.628906 79.054199 58094.011719 91.054199 49301.261719 94.065102 66339.539062 105.069901 46308.679688 115.054298 97277.773438 117.069901 726641.0 122.059998 44837.121094 128.062103 105598.320312 129.069794 57529.148438 131.085602 91466.59375 140.070602 63462.578125 143.085602 410342.21875 145.064804 170668.796875 155.085602 103741.367188 158.096405 90431.242188 159.080505 74941.210938 165.069901 60159.5 171.080505 491411.3125 173.059799 60164.691406 180.093506 51146.710938 186.0914 74864.0625 195.116898 41659.070312 214.086304 952512.75 215.089493 62039.398438 235.099197 53885.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013938931 PEPMASS=318.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-keto-hydroxy_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(O)(C2=O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)/t13-,17+,18? INCHIAUX=XOVCVOLJZHNHLA-GESSKKQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938931 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938931 SCANS=5150 67.0541 65538.1875 79.0541 85560.132812 91.0541 154879.40625 94.065102 52793.980469 95.049103 61789.78125 105.069801 66706.070312 115.054199 313454.5 117.069801 789236.0625 128.061996 381252.90625 129.069595 72131.429688 131.085495 149600.8125 141.069901 54735.0 143.073395 37979.769531 143.085602 543143.125 145.064804 217655.90625 155.085495 83101.148438 158.096405 113263.117188 159.080505 91549.578125 165.069901 99376.070312 171.080505 424399.5625 180.093506 46126.710938 186.0914 52019.121094 214.086304 254255.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013938932 PEPMASS=318.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-keto-hydroxy_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(O)(C2=O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)/t13-,17+,18? INCHIAUX=XOVCVOLJZHNHLA-GESSKKQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938932 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938932 SCANS=5151 67.054001 62637.460938 79.054001 92747.453125 91.054001 353378.78125 95.048897 84144.71875 105.069702 71408.429688 115.0541 590477.8125 116.0616 52364.421875 117.069702 611753.0 128.061905 676014.5625 129.069199 78718.3125 131.085403 122714.648438 141.069794 90354.132812 143.072998 54519.660156 143.085495 367784.03125 145.064697 209830.390625 153.069901 44345.199219 155.085495 55300.050781 158.096298 71193.859375 159.080399 60526.199219 165.069794 133363.984375 171.080399 188356.125 214.086395 39998.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013938933 PEPMASS=318.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spirotetramat-keto-hydroxy_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(O)(C2=O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)/t13-,17+,18? INCHIAUX=XOVCVOLJZHNHLA-GESSKKQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938933 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938933 SCANS=5152 65.038399 58771.578125 67.054001 41463.589844 77.038399 47105.179688 79.054001 58990.671875 91.054001 366379.6875 95.048897 81484.8125 105.069702 39274.648438 115.0541 496201.96875 116.061699 46776.671875 117.069702 442761.28125 128.061905 442646.71875 129.069305 52571.191406 131.085403 66303.1875 141.069794 61285.191406 143.085403 236188.53125 145.064606 136063.9375 155.085403 55076.621094 158.096298 46026.570312 159.080307 46205.25 165.069794 104743.132812 171.080307 212949.296875 214.086197 607968.25 215.089493 38079.601562 268.133301 56297.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013938934 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-mono-hydroxy_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)/t13-,15?,16?,18+ INCHIAUX=HPQGJNTUXNUIDL-RMVSHPHESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938934 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938934 SCANS=5153 81.069801 183677.28125 109.064697 58412.921875 119.085602 54980.570312 131.085495 150161.953125 148.075607 70103.0 169.101196 113890.632812 209.132401 185755.046875 211.148102 826212.1875 212.151505 58093.441406 226.158997 69820.539062 243.174393 52935.550781 254.154007 907014.125 255.157501 65663.367188 272.164612 545661.8125 273.167908 41287.039062 286.180206 142366.0625 304.190704 1686094.0 305.194 154589.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013938935 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-mono-hydroxy_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)/t13-,15?,16?,18+ INCHIAUX=HPQGJNTUXNUIDL-RMVSHPHESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938935 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938935 SCANS=5154 67.054199 100370.210938 79.054199 50268.691406 81.069801 409161.75 93.069801 55073.191406 98.096397 71292.21875 105.069901 97458.046875 109.064796 67785.320312 119.085503 270684.875 131.085602 594270.625 133.101196 36572.011719 134.096497 134248.375 143.085602 106973.882812 145.101196 127050.023438 147.080505 56788.03125 148.075699 323945.8125 155.085602 72270.039062 157.101303 140121.15625 162.0914 53023.800781 169.101196 429039.6875 183.116898 65055.929688 196.124695 35897.089844 200.107101 105645.210938 209.132599 221887.796875 211.1483 726986.0625 212.151596 55380.390625 226.159103 253439.703125 254.154205 622091.6875 255.157303 49661.898438 272.164795 140638.78125 304.190887 84954.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013938936 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-mono-hydroxy_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)/t13-,15?,16?,18+ INCHIAUX=HPQGJNTUXNUIDL-RMVSHPHESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938936 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938936 SCANS=5155 67.0541 179066.65625 79.0541 120236.9375 81.069702 449739.4375 91.0541 131306.609375 93.069801 161857.796875 98.096298 63692.75 105.069801 170496.90625 108.080704 40803.121094 117.069801 52532.261719 119.085503 604314.75 120.080597 49562.371094 131.085495 722468.5 133.101196 45751.039062 134.096405 232124.109375 143.085495 168095.359375 145.101196 220736.40625 147.080505 85559.367188 148.075699 277935.59375 155.085495 119829.648438 157.101196 215545.515625 169.101196 523989.15625 170.106201 39421.988281 181.101303 50574.960938 183.117004 90747.140625 194.109207 57412.5 196.124802 75909.867188 200.107101 149143.265625 209.132599 106703.070312 211.1483 172869.640625 226.159195 166764.0 254.154297 98887.0 END IONS BEGIN IONS TITLE=CCMSLIB00013938937 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-mono-hydroxy_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)/t13-,15?,16?,18+ INCHIAUX=HPQGJNTUXNUIDL-RMVSHPHESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938937 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938937 SCANS=5156 67.054001 198288.796875 79.054001 187582.203125 81.069702 430180.34375 91.054001 369564.5 93.069702 175272.125 95.049004 72969.9375 98.096298 45193.039062 103.0541 50394.101562 105.069702 209710.125 107.085403 81803.601562 116.061897 55184.730469 117.069801 95283.070312 119.085403 806319.9375 120.080597 54147.488281 129.069794 88144.320312 130.077499 31818.320312 131.085403 549970.75 133.101105 34905.871094 134.096405 165303.453125 142.077606 77941.773438 143.085495 162448.28125 145.101105 231041.203125 147.080399 45106.589844 148.075607 113547.007812 155.085495 139701.875 157.101196 190935.921875 167.085495 57259.828125 168.093307 42705.371094 169.101196 383159.90625 170.1073 37360.941406 179.085602 72178.710938 181.101303 85710.070312 183.117004 48965.351562 194.1091 64686.019531 196.124802 47802.929688 200.107193 96281.890625 226.159195 43071.5 END IONS BEGIN IONS TITLE=CCMSLIB00013938938 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-mono-hydroxy_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)/t13-,15?,16?,18+ INCHIAUX=HPQGJNTUXNUIDL-RMVSHPHESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938938 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938938 SCANS=5157 67.0541 181064.15625 77.038498 57951.261719 79.0541 260747.09375 81.069801 360665.09375 91.054199 656642.375 93.069801 115858.90625 95.049103 163096.296875 103.054199 86187.03125 105.044701 37920.601562 105.069901 239942.578125 107.085503 114554.53125 115.054298 81429.296875 116.061996 123210.023438 117.069901 140708.234375 119.085503 765565.75 120.080704 35916.148438 120.089203 28644.580078 128.062103 84527.453125 129.069901 141756.875 130.077698 77901.75 131.085602 281919.71875 134.096497 70331.5625 141.070007 55599.929688 142.077805 168762.65625 143.085495 118530.9375 145.101303 147210.765625 148.075806 38020.558594 153.069901 45866.410156 154.077805 61979.128906 155.085602 141636.5625 157.101395 109332.007812 165.070099 35735.730469 166.077698 33628.109375 167.085602 70585.1875 168.093399 50625.210938 169.101303 195974.453125 179.085693 102455.53125 181.101395 83879.632812 194.1091 33887.140625 200.1073 30927.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013938939 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat-mono-hydroxy_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)/t13-,15?,16?,18+ INCHIAUX=HPQGJNTUXNUIDL-RMVSHPHESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938939 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938939 SCANS=5158 53.038502 33385.019531 65.038399 44600.371094 67.0541 143780.484375 77.038399 99067.5 79.0541 307706.96875 81.069702 269435.4375 91.0541 873951.625 93.069702 69421.09375 95.049004 248752.453125 103.0541 114991.289062 105.044601 54795.648438 105.069801 233010.140625 107.085403 85482.421875 115.054199 174970.328125 116.061996 178149.90625 117.069801 153461.453125 119.085503 547824.5625 128.061996 160361.640625 129.069794 175491.015625 130.077606 99065.21875 131.085495 110803.507812 141.069901 110957.1875 142.077698 196776.265625 143.085297 72916.359375 145.101196 63729.0 152.062103 32118.070312 153.069901 97407.960938 154.077606 74069.4375 155.085495 117455.84375 157.101395 45201.640625 165.070007 62381.121094 166.077499 51107.28125 167.085495 68637.171875 168.093307 32515.929688 169.101196 75079.617188 179.085602 109661.890625 181.101395 52310.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013938940 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spirotetramat-mono-hydroxy_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO[C@H]1CC[C@]2(CC1)NC(=O)C(C2O)C1=CC(C)=CC=C1C INCHI=InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)/t13-,15?,16?,18+ INCHIAUX=HPQGJNTUXNUIDL-RMVSHPHESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938940 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938940 SCANS=5159 51.022701 38418.269531 65.0383 80452.289062 67.054001 115942.289062 77.0383 118337.0 79.054001 210407.5625 81.069603 235346.125 91.054001 608068.6875 93.069702 83609.59375 95.048897 209851.203125 103.0541 89266.15625 105.044502 46393.488281 105.069702 169546.453125 107.085297 53230.25 115.0541 266950.53125 116.061798 99381.046875 117.069702 95953.976562 119.085403 453972.6875 128.061905 162578.234375 129.069702 120050.71875 130.077393 43802.589844 131.085403 250089.625 134.096298 71805.75 141.069794 113222.507812 142.077606 91832.5 143.085403 79022.40625 145.101105 103887.851562 148.075607 55984.671875 152.062103 52645.460938 153.069794 69333.007812 154.077499 37179.601562 155.085495 90877.148438 157.101196 84291.9375 165.069901 72935.28125 167.085602 46179.800781 169.101196 185426.34375 178.077896 34646.789062 179.085495 67797.289062 181.101395 49164.171875 194.109207 31492.400391 200.107193 50293.960938 226.159393 33829.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013938941 PEPMASS=458.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tembotrione_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(COCC(F)(F)F)C(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O INCHI=InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 INCHIAUX=IUQAXCIUEPFPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938941 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938941 SCANS=5160 52.915901 2013.660034 52.917198 5211.77002 52.918499 7805.560059 52.9198 4705.990234 52.921001 733.919983 154.661697 1995.540039 154.676498 1440.01001 241.085907 4647.299805 261.031799 79901.65625 262.039307 115321.84375 262.068604 1534.819946 263.043091 5810.209961 305.048401 46659.921875 306.052002 1516.839966 341.025299 16532.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013938942 PEPMASS=458.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tembotrione_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(COCC(F)(F)F)C(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O INCHI=InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 INCHIAUX=IUQAXCIUEPFPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938942 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938942 SCANS=5161 52.917198 13048.799805 52.917999 1377.900024 52.918598 12783.879883 52.919102 375.429993 52.919601 3937.870117 154.661301 2738.459961 154.676193 2088.669922 230.057404 3056.719971 241.086197 12822.419922 242.090302 524.320007 243.065399 781.719971 246.034698 1988.859985 261.031708 56076.210938 262.039307 142574.59375 263.042603 7372.430176 305.048187 35890.460938 306.0513 879.400024 341.025391 4962.890137 END IONS BEGIN IONS TITLE=CCMSLIB00013938943 PEPMASS=458.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tembotrione_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(COCC(F)(F)F)C(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O INCHI=InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 INCHIAUX=IUQAXCIUEPFPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938943 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938943 SCANS=5162 52.916302 1880.73999 52.917 5047.439941 52.9175 6061.669922 52.9184 6384.240234 52.9189 6015.910156 52.919498 4592.720215 52.919998 989.23999 147.669693 748.619995 147.679596 1038.189941 147.701096 762.609985 154.661697 1273.290039 154.676804 1741.359985 166.988998 2197.320068 185.000107 5654.819824 202.062897 732.880005 230.057098 1150.880005 233.036407 2283.169922 241.085999 15379.370117 242.057602 6825.810059 242.092102 1690.030029 243.064804 6511.810059 246.034805 3797.820068 260.02359 3159.649902 261.031586 20508.919922 262.039307 152150.4375 262.068512 1228.089966 263.042694 8630.290039 290.0242 4079.219971 305.048096 14540.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013938944 PEPMASS=458.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tembotrione_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(COCC(F)(F)F)C(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O INCHI=InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 INCHIAUX=IUQAXCIUEPFPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938944 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938944 SCANS=5163 52.917198 15590.349609 52.9184 10478.69043 52.919701 7091.890137 55.017799 1259.670044 115.054398 860.5 128.061798 868.02002 129.069794 689.840027 138.994598 1009.0 140.002304 3167.330078 141.0103 692.369995 141.069794 1286.060059 149.023407 927.179993 154.660904 2637.26001 154.677307 1635.660034 157.064804 7770.350098 166.989502 4910.939941 171.0802 2482.830078 178.018204 10783.839844 181.064407 1650.560059 185.000107 14051.519531 185.059906 5672.52002 197.059494 865.460022 199.075302 2614.949951 202.0625 7210.72998 213.054504 2505.629883 214.062607 4826.02002 220.028503 3269.23999 225.054993 3786.689941 227.070496 9454.570312 241.049896 10343.709961 241.086197 2471.070068 242.057098 6982.259766 242.093094 491.160004 243.065399 4015.149902 262.03949 62862.101562 263.044006 1851.180054 END IONS BEGIN IONS TITLE=CCMSLIB00013938945 PEPMASS=458.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tembotrione_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(COCC(F)(F)F)C(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O INCHI=InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 INCHIAUX=IUQAXCIUEPFPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938945 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938945 SCANS=5164 40.5023 301.649994 40.7962 265.410004 40.882 285.230011 41.226601 316.26001 41.511501 270.290009 41.610802 256.179993 41.759899 267.109985 42.326302 241.649994 42.361401 241.460007 42.519699 254.839996 42.642601 242.449997 42.830101 251.309998 42.936001 261.01001 42.959099 251.649994 43.002399 325.089996 43.4006 296.880005 43.643398 281.410004 43.668499 231.130005 44.233898 259.399994 44.428501 266.559998 46.1548 260.76001 46.4613 258.470001 46.574501 324.079987 46.972599 263.540009 47.002998 229.919998 47.747898 316.660004 47.7803 276.529999 47.791801 281.890015 47.9044 224.270004 48.009102 275.160004 48.331902 273.619995 48.409698 247.160004 48.8009 280.290009 48.855598 267.98999 49.104198 280.200012 49.211899 250.089996 49.701599 232.460007 50.376801 276.190002 50.505901 330.950012 50.6175 251.949997 50.9515 300.959991 51.027 344.660004 52.0159 289.320007 52.103199 276.829987 52.459599 242.339996 52.773102 277.579987 52.916401 394.23999 52.917 6053.180176 52.9175 3240.709961 52.917999 6797.580078 52.918499 5086.169922 52.9189 4863.22998 52.919601 4583.450195 52.920101 1316.189941 52.920601 334.380005 53.0467 271.019989 53.355499 277.880005 53.5313 258.959991 53.732101 304.309998 53.750099 257.899994 54.7981 311.839996 55.239498 248.210007 55.256199 264.850006 55.263 287.339996 55.823799 236.630005 55.841202 283.690002 56.2514 306.320007 56.411598 271.100006 56.7048 268.25 56.880299 275.440002 59.404301 271.570007 59.637798 320.119995 59.926998 242.880005 60.841301 274.149994 61.5117 284.899994 61.547699 287.26001 61.730202 286.48999 61.922001 339.790009 62.2216 269.589996 63.261902 344.959991 63.409401 235.020004 63.6553 286.470001 63.7612 250.309998 64.844398 314.660004 66.000099 316.23999 66.300201 272.679993 66.799301 307.130005 67.139397 275.109985 68.407303 275.519989 69.4151 331.690002 69.768097 255.0 69.915901 298.649994 70.341797 255.669998 70.418999 253.860001 72.031403 268.5 72.428902 266.049988 72.528503 287.519989 72.751503 283.929993 73.540802 258.390015 74.279999 276.149994 74.992798 309.549988 76.665604 266.570007 76.763199 269.26001 77.019897 280.959991 77.938599 255.610001 77.965797 254.339996 78.920799 260.700012 79.216797 253.059998 79.983902 255.979996 82.3881 258.570007 82.843803 261.570007 83.174301 250.789993 83.6576 290.220001 83.710197 258.559998 83.875 264.25 84.358902 274.339996 86.246902 285.450012 86.563004 274.529999 87.3377 271.529999 87.429703 291.269989 88.015701 300.470001 88.141098 317.040009 89.3843 248.699997 89.818901 293.070007 90.2071 314.359985 90.246498 282.029999 91.939697 302.790009 92.758698 329.149994 93.132202 335.23999 93.574303 265.309998 97.772697 314.51001 97.776199 272.48999 100.714302 252.130005 101.190598 321.630005 101.324699 276.579987 101.628998 288.359985 102.136902 262.450012 102.579803 276.609985 104.7771 329.380005 105.056702 252.160004 105.356499 266.829987 106.25 288.570007 106.527802 254.610001 107.341904 323.809998 107.915604 253.289993 108.294601 260.440002 109.317902 268.670013 112.3554 256.790009 113.278099 287.950012 114.421799 260.109985 114.526802 313.23999 115.702698 339.23999 116.437302 315.679993 119.131203 269.440002 120.213097 291.109985 122.071999 327.769989 122.278297 265.769989 122.962196 313.230011 123.060898 286.980011 123.263603 319.410004 125.269096 280.220001 128.527496 291.359985 128.549393 296.140015 129.178207 284.369995 129.403198 290.079987 129.697906 288.709991 129.771805 299.470001 130.114395 277.700012 131.751999 317.290009 132.197998 385.820007 132.362595 290.720001 132.979004 255.089996 135.125107 328.670013 135.307999 285.929993 135.537994 315.559998 136.111298 278.679993 136.667099 271.799988 140.166504 332.140015 141.141098 339.290009 143.198898 278.480011 144.613495 269.279999 145.401199 281.100006 146.300797 284.600006 147.717499 313.549988 149.232803 256.980011 149.344894 295.23999 150.614395 277.230011 150.916199 313.660004 151.671707 259.839996 153.951996 280.910004 154.557007 282.390015 154.660797 1459.130005 154.676498 2940.189941 156.128403 279.48999 156.1745 320.160004 156.5923 322.450012 159.241196 257.0 161.587204 277.359985 163.318207 307.380005 165.144806 288.140015 166.516403 300.790009 166.840302 316.790009 169.030106 299.399994 169.878693 327.440002 170.626907 295.589996 172.773102 428.299988 177.799606 299.290009 178.202698 284.809998 178.895004 281.809998 181.355698 266.649994 182.984299 286.640015 183.564896 270.200012 184.219498 338.220001 186.895096 292.100006 189.147293 302.790009 189.170593 298.369995 192.4254 281.01001 192.560394 281.299988 195.029099 304.940002 195.7565 288.970001 195.912201 255.679993 196.901794 280.570007 202.597107 290.220001 203.277695 316.51001 206.234802 279.690002 212.811707 292.559998 217.968903 289.420013 218.584305 313.029999 219.412796 294.399994 222.644806 280.929993 224.028595 265.660004 224.750198 283.369995 225.646698 316.410004 225.734299 292.859985 231.479004 306.540009 235.591003 301.950012 235.962097 317.399994 236.064301 343.390015 236.141296 297.23999 238.883499 264.899994 243.442398 316.25 245.562302 269.670013 246.362701 275.290009 247.295395 295.899994 247.802002 280.049988 256.297485 332.299988 261.031891 77346.578125 261.055603 310.019989 262.039398 97102.992188 262.064697 386.630005 263.043091 2704.159912 266.223114 266.720001 269.485901 285.23999 272.191101 281.799988 273.378998 274.73999 275.999298 303.320007 279.65921 274.100006 279.974915 310.910004 281.564087 311.029999 291.011505 314.779999 294.943207 299.049988 295.510101 273.070007 295.941803 278.290009 296.395294 302.790009 296.839813 288.75 298.023804 289.540009 298.882507 354.779999 299.128387 319.420013 299.20639 316.130005 299.731598 295.380005 301.058197 295.119995 305.048615 35624.289062 306.056305 333.170013 322.428497 309.75 325.684204 282.040009 326.450806 296.040009 333.209686 304.579987 335.064789 291.929993 336.7276 306.829987 341.025299 154087.984375 341.071106 396.079987 342.028107 12106.599609 344.589996 265.950012 345.705994 298.220001 346.042297 310.209991 346.238892 268.190002 346.715393 290.850006 352.159698 318.429993 353.346405 279.76001 360.663086 318.76001 364.917297 314.029999 367.311707 309.299988 373.172913 286.130005 377.189392 324.459991 378.478394 287.040009 379.072998 303.809998 382.320312 291.220001 385.370209 311.619995 393.650696 279.799988 396.675201 347.649994 401.740601 306.730011 410.392487 277.660004 411.456696 299.350006 422.019104 272.649994 426.437012 288.630005 426.786591 325.100006 453.785797 301.459991 454.369202 319.269989 455.892914 309.070007 456.287994 282.549988 465.989594 363.640015 467.585602 326.920013 END IONS BEGIN IONS TITLE=CCMSLIB00013938946 PEPMASS=458.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tembotrione_CE25,38,59 " [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(COCC(F)(F)F)C(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O INCHI=InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 INCHIAUX=IUQAXCIUEPFPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938946 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938946 SCANS=5165 56.639301 271.25 57.455502 290.920013 57.662102 296.899994 57.956299 269.0 58.409 287.51001 58.690899 272.98999 58.756901 300.98999 59.4879 300.0 59.826801 263.869995 60.452 239.910004 63.0924 262.829987 63.291801 264.649994 63.866699 251.589996 64.322502 254.75 65.199799 272.579987 65.311996 245.289993 65.374901 259.709991 65.444901 244.800003 66.009697 561.630005 66.046501 253.869995 67.636902 285.339996 68.127197 271.940002 70.269402 276.829987 70.293297 311.790009 71.892403 262.890015 72.029602 279.290009 72.0755 281.109985 72.190598 270.040009 72.195297 285.630005 72.262901 268.420013 72.639 281.75 73.5243 305.079987 74.768501 270.309998 74.977798 252.369995 75.089203 318.01001 75.101303 259.309998 75.378799 268.73999 75.893898 262.859985 76.208504 251.479996 76.338303 300.140015 76.404198 291.619995 76.427696 263.049988 76.7062 285.920013 77.752197 289.390015 77.791 255.050003 78.515198 329.040009 78.726402 299.779999 79.307098 253.330002 79.929398 257.869995 79.940697 323.170013 80.831596 278.929993 81.436096 302.73999 82.013802 290.179993 82.272102 322.529999 83.552299 299.820007 83.555702 312.459991 83.746498 260.940002 84.797401 293.040009 85.598701 300.070007 87.644096 304.029999 87.724297 296.579987 87.990997 252.610001 88.7733 265.369995 90.915703 255.949997 91.1884 303.869995 91.678497 266.369995 91.753601 315.209991 91.9487 286.01001 92.295197 277.73999 92.491402 292.220001 92.568298 300.119995 93.144699 297.950012 94.0644 275.059998 95.236 298.179993 95.639297 274.290009 96.039703 259.170013 98.102402 258.609985 98.573799 282.029999 98.5905 284.5 98.973503 268.339996 99.598198 271.640015 101.838303 257.619995 104.522202 265.179993 104.993202 276.179993 105.185303 325.570007 105.313599 335.5 105.574501 279.220001 108.750099 251.960007 109.073997 266.910004 110.999001 765.380005 112.157402 262.0 113.2808 313.529999 115.053902 15421.870117 115.437698 270.410004 115.738098 269.299988 115.8545 299.73999 117.281998 296.410004 118.681297 271.23999 120.001602 319.670013 120.561501 289.179993 120.727402 304.230011 121.028503 945.940002 121.249397 324.98999 122.902901 285.589996 123.036598 297.940002 125.226402 283.200012 125.561401 270.049988 127.773697 247.460007 127.902901 277.910004 128.061798 12960.389648 129.009506 302.459991 129.069702 2494.889893 131.799103 308.130005 131.961807 333.51001 132.1772 320.429993 133.028397 2426.419922 133.535507 259.899994 138.994293 10826.5 139.471802 298.679993 140.001907 5408.149902 141.009003 303.410004 141.069595 7283.430176 142.077194 899.409973 142.167206 286.0 142.252701 295.470001 145.25 295.880005 145.736099 270.049988 145.870804 273.980011 146.399597 284.690002 147.634796 292.880005 147.658798 4959.200195 147.663803 9784.44043 147.669693 12650.889648 147.674194 13797.740234 147.678894 9781.519531 147.694595 18025.849609 147.700104 11176.269531 147.705093 14447.459961 147.710602 6301.470215 147.714401 1339.160034 147.734604 357.51001 149.023102 368.970001 151.038605 294.0 152.061905 2133.159912 152.605301 296.23999 153.070007 796.299988 153.616302 269.559998 153.633499 303.73999 154.998993 300.26001 156.435699 318.390015 157.064499 10883.55957 158.739899 275.679993 159.075195 267.119995 161.892303 277.670013 162.446106 280.309998 163.289001 339.959991 164.037903 286.209991 164.154007 298.269989 164.309402 264.200012 166.786407 261.390015 166.922607 304.299988 166.989395 14973.339844 167.034393 310.709991 168.054794 283.01001 169.063995 672.76001 171.042801 335.170013 171.0802 337.76001 172.283798 318.290009 173.057297 284.540009 173.275894 303.940002 173.891098 315.420013 176.152206 275.01001 176.826004 334.070007 177.272095 266.200012 178.017899 16525.019531 181.065094 1293.359985 181.098694 300.220001 181.786102 281.339996 182.573196 269.920013 183.231995 293.640015 183.391693 270.109985 184.999893 26459.269531 185.059296 5119.790039 185.871094 372.040009 190.536407 353.869995 191.024399 694.960022 191.133896 273.850006 197.059402 2882.72998 198.453705 310.109985 198.5495 274.910004 199.075104 639.77002 201.334503 278.570007 202.061996 10215.959961 202.979401 269.269989 204.499695 286.709991 205.139801 363.029999 211.042099 324.579987 211.125 282.220001 211.1716 278.079987 213.054504 11088.030273 214.061905 6578.120117 215.026001 1126.689941 219.821701 297.429993 220.028107 1094.069946 223.031097 286.440002 225.054504 8123.600098 227.070007 12289.839844 227.201294 293.579987 230.057007 6208.379883 231.235794 363.170013 232.030396 1917.829956 233.036194 7290.339844 238.117706 363.609985 240.079193 1183.829956 241.049606 19239.990234 241.085693 35922.960938 242.057098 24749.730469 242.092102 9521.610352 243.064697 23479.679688 246.034698 13253.150391 247.554703 281.829987 247.682602 319.26001 251.708603 356.170013 257.288208 272.170013 258.539093 298.320007 259.398987 286.040009 260.023407 14389.669922 260.353394 334.679993 261.031189 87671.5 261.563812 321.559998 262.039001 429188.21875 262.06839 1056.969971 263.042389 31941.130859 270.709991 283.160004 272.390594 314.709991 273.053589 292.029999 276.814514 289.170013 277.026093 1716.329956 278.110413 308.779999 280.143585 311.299988 280.196899 292.269989 282.080414 280.679993 284.260803 274.75 287.631897 323.070007 287.982605 323.200012 288.476196 277.649994 288.766205 281.160004 289.016815 5908.430176 289.542114 327.279999 289.583008 276.940002 290.024506 16806.880859 290.30249 354.399994 291.851288 261.140015 293.319702 324.910004 294.140411 293.119995 301.822693 288.679993 304.617615 282.559998 305.048004 96280.640625 306.051208 5050.709961 306.593414 329.820007 308.875702 276.890015 311.020203 291.220001 314.626709 295.100006 315.876709 287.619995 319.151489 296.130005 324.803314 325.570007 326.031311 282.910004 341.024811 28718.169922 343.270996 312.109985 352.991791 308.059998 358.231812 292.399994 359.452698 281.5 359.622314 379.730011 360.882812 285.880005 361.223602 309.519989 370.667908 311.429993 371.37619 271.649994 376.734497 306.75 382.800507 317.570007 383.919312 295.820007 386.308014 279.0 386.560486 290.940002 387.628387 283.959991 388.614594 295.899994 389.283386 289.649994 390.570892 291.399994 397.30719 273.869995 397.971008 279.890015 399.987915 351.570007 407.18869 329.589996 410.287415 273.079987 410.794098 336.299988 411.102112 335.640015 413.348114 308.470001 424.626495 283.929993 459.075897 296.850006 467.580505 320.899994 END IONS BEGIN IONS TITLE=CCMSLIB00013938947 PEPMASS=458.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tembotrione_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)C1=C(COCC(F)(F)F)C(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O INCHI=InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 INCHIAUX=IUQAXCIUEPFPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938947 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938947 SCANS=5166 40.151001 317.850006 40.2812 260.220001 40.4445 258.410004 40.673698 280.48999 41.102901 297.529999 41.164799 302.779999 41.332001 353.279999 41.855598 306.209991 42.269199 299.079987 42.474602 327.880005 42.687901 292.73999 43.1362 279.779999 43.259499 311.48999 43.7505 302.23999 44.5238 287.619995 44.977001 323.23999 45.041901 260.809998 45.102901 295.970001 45.316502 317.640015 45.3549 255.449997 45.5415 299.809998 45.675999 279.869995 45.939701 297.019989 45.947601 287.410004 45.957001 319.170013 46.026699 284.890015 46.077099 270.079987 46.2327 325.850006 46.344601 286.160004 46.886902 268.230011 47.047199 320.019989 47.099602 323.839996 47.527901 339.230011 47.560799 284.570007 47.8806 266.160004 48.356602 276.820007 48.439899 333.320007 48.847401 268.459991 48.960098 279.0 49.023499 264.109985 49.190399 294.51001 50.474701 311.529999 50.9035 332.429993 52.1618 296.359985 52.279301 308.299988 52.469601 315.299988 52.8605 277.820007 52.916599 5339.580078 52.917 732.22998 52.917599 7018.069824 52.918301 9807.629883 52.918999 5707.75 52.919601 2970.290039 52.920101 1777.400024 53.0172 267.100006 53.631901 275.950012 53.649799 350.779999 54.101799 262.480011 54.3372 297.779999 54.490101 277.220001 55.0257 319.029999 55.413601 275.579987 55.720001 273.170013 56.436298 313.679993 57.010502 320.459991 57.116901 314.019989 57.8964 312.100006 58.9925 275.079987 59.2953 290.420013 60.249199 292.929993 60.984402 262.149994 61.505299 332.679993 62.2533 288.200012 64.993599 316.700012 65.145203 279.049988 65.476601 330.890015 65.505798 297.529999 65.582703 304.950012 65.751801 311.399994 66.013802 290.459991 66.301399 315.549988 68.047897 313.290009 68.427696 332.299988 69.385201 339.200012 69.6082 308.459991 70.618301 345.859985 70.9804 320.410004 71.815002 330.440002 72.265701 304.619995 73.151604 302.910004 73.386101 276.970001 74.832901 328.690002 75.170403 314.01001 76.162201 270.910004 76.833298 311.029999 77.937202 342.51001 78.008598 294.859985 79.621902 310.809998 79.725502 304.579987 79.787804 302.309998 80.352898 380.029999 80.526001 282.839996 80.629501 358.959991 80.993401 279.670013 82.047096 305.940002 82.146698 306.089996 82.519997 287.26001 84.867104 310.429993 85.009201 307.190002 85.230003 280.089996 85.964798 289.859985 86.271896 299.269989 87.8834 331.390015 87.975502 315.540009 88.172501 319.959991 90.6446 291.549988 90.774101 310.019989 91.8368 299.369995 92.5849 327.23999 93.030098 347.670013 94.731201 300.730011 95.367699 324.040009 96.375 287.75 99.723 323.049988 100.2061 292.440002 100.243896 655.849976 103.0215 268.790009 103.7183 325.880005 108.952202 283.049988 110.968002 282.609985 112.208298 290.640015 114.949799 302.980011 115.474297 326.149994 116.464996 309.730011 116.754501 279.25 119.565804 427.619995 120.937401 324.660004 121.028198 393.859985 122.301399 331.100006 122.945602 295.980011 123.1026 290.26001 123.141098 342.160004 123.573601 419.089996 123.946899 334.029999 126.105202 333.170013 126.947601 307.75 127.476402 303.809998 129.031403 303.769989 129.094498 294.73999 129.7099 336.089996 131.425293 316.809998 133.697693 333.209991 133.712006 330.230011 135.477402 307.950012 135.678696 315.540009 136.398804 394.98999 139.372803 315.190002 139.864807 292.48999 140.001495 360.410004 141.145599 302.600006 148.380402 272.959991 149.4422 303.23999 151.221603 314.339996 154.406296 335.339996 154.660797 2297.899902 154.677094 1345.859985 157.052902 360.23999 157.065094 1012.200012 159.849594 310.220001 160.271896 344.679993 161.643799 342.579987 162.553802 353.950012 163.281296 341.850006 165.428101 306.630005 166.989502 11104.490234 167.998093 330.619995 168.483505 334.619995 168.518005 289.940002 170.383301 319.589996 171.0811 845.429993 171.363907 397.390015 172.234802 334.730011 172.686203 351.26001 172.842896 299.630005 173.593903 326.970001 174.647293 326.179993 174.978394 314.019989 176.589005 349.75 178.018707 4476.669922 178.522797 280.829987 182.352905 371.48999 185.000107 20634.570312 187.649597 313.959991 192.033707 684.630005 195.439896 367.720001 195.541595 325.0 199.074997 1180.150024 199.100403 320.329987 202.0625 11171.200195 203.657501 289.140015 206.917603 322.359985 210.905197 338.029999 211.672897 331.290009 213.056198 473.200012 213.090698 428.420013 214.062607 6133.629883 216.391403 320.470001 217.205704 347.410004 220.0289 3051.76001 222.638901 339.649994 225.054306 1840.0 225.451294 357.119995 225.808197 317.519989 226.120895 329.700012 227.037003 329.119995 227.070297 8452.370117 228.5681 341.730011 230.059998 340.359985 232.031799 325.109985 232.158997 336.700012 233.036102 2637.719971 233.072906 325.519989 237.522202 317.549988 240.076904 826.700012 240.328995 310.48999 240.546005 305.929993 241.050293 7395.930176 241.086105 16599.080078 242.057907 24175.359375 242.0923 2892.949951 243.065094 16463.070312 243.272003 329.119995 244.2052 373.359985 245.760193 329.809998 246.034393 4534.569824 248.1745 301.910004 248.477295 327.670013 248.507294 350.950012 260.02359 8930.80957 261.031006 5611.879883 262.03949 204676.46875 262.068512 3420.689941 263.042786 13912.889648 264.612 427.619995 268.396393 349.859985 271.606201 302.26001 271.639313 322.529999 274.684296 335.359985 277.024414 756.820007 278.293213 324.170013 280.635712 328.579987 281.861298 389.119995 283.7258 320.140015 284.000397 326.929993 289.015106 855.700012 289.172791 333.26001 290.0242 2089.100098 293.77771 296.559998 305.049988 1192.959961 311.537994 337.0 312.473694 302.579987 313.014313 305.140015 314.170013 351.140015 321.355591 327.350006 321.838989 351.089996 322.480499 361.540009 336.0737 320.119995 337.404785 398.359985 340.748108 300.790009 355.674103 332.720001 356.128113 302.209991 356.850891 352.48999 360.251709 325.309998 365.042389 315.410004 369.39801 430.609985 370.315094 353.200012 375.71109 304.660004 376.339203 326.649994 382.760895 319.5 383.299591 318.390015 393.06189 359.779999 397.491608 349.660004 398.456085 332.450012 400.71991 321.329987 406.284088 372.649994 409.992889 323.459991 418.29071 324.630005 423.378906 355.519989 425.42981 395.769989 431.888214 289.290009 442.332611 432.0 448.652405 326.660004 449.602203 339.880005 449.895294 362.309998 450.083405 343.73999 463.264587 344.329987 464.797913 321.399994 END IONS BEGIN IONS TITLE=CCMSLIB00013938948 PEPMASS=346.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumizole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1 INCHI=InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ INCHIAUX=HSMVPDGQOIQYSR-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938948 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938948 SCANS=5167 41.038502 18280.330078 43.0541 11408.25 52.917 8090.930176 52.9175 5012.040039 52.918201 9956.769531 52.919601 3217.189941 55.0541 78839.570312 69.044601 48035.410156 73.064598 43017.808594 154.662292 4498.470215 278.056091 171823.203125 278.088715 3245.550049 279.057495 11419.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013938949 PEPMASS=346.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumizole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1 INCHI=InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ INCHIAUX=HSMVPDGQOIQYSR-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938949 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938949 SCANS=5168 41.038399 88312.296875 43.0541 166274.96875 52.916698 12980.120117 52.917999 4459.549805 52.919102 12467.240234 55.0541 52100.710938 69.044502 34699.21875 73.064598 18268.320312 80.947502 3317.939941 154.675003 6464.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013938950 PEPMASS=346.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumizole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1 INCHI=InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ INCHIAUX=HSMVPDGQOIQYSR-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938950 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938950 SCANS=5169 41.038399 85708.75 43.0541 131544.546875 52.9174 20131.699219 52.919399 8114.870117 55.054001 29269.890625 69.044601 23573.710938 73.064697 3115.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013938951 PEPMASS=346.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumizole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1 INCHI=InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ INCHIAUX=HSMVPDGQOIQYSR-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938951 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938951 SCANS=5170 41.038399 93548.726562 43.0541 116550.78125 52.916698 5651.850098 52.918701 22935.800781 55.0541 20742.150391 69.044601 20072.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013938952 PEPMASS=346.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumizole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1 INCHI=InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ INCHIAUX=HSMVPDGQOIQYSR-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938952 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938952 SCANS=5171 41.038399 80176.453125 43.0541 95417.03125 52.916599 9208.820312 52.9189 22668.75 55.054199 15892.25 69.044601 14381.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013938953 PEPMASS=346.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumizole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1 INCHI=InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ INCHIAUX=HSMVPDGQOIQYSR-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938953 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938953 SCANS=5172 41.038399 71909.296875 43.0541 72275.039062 52.9174 20091.220703 52.919701 12277.30957 55.0541 9205.290039 69.044502 12719.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013938954 PEPMASS=346.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triflumizole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1 INCHI=InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ INCHIAUX=HSMVPDGQOIQYSR-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938954 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938954 SCANS=5173 55.054001 5704.649902 69.044403 10790.919922 147.656403 2900.27002 147.667999 24052.400391 147.677704 23504.029297 147.691696 7033.27002 147.699905 27378.390625 147.7099 18946.349609 329.584686 2370.860107 END IONS BEGIN IONS TITLE=CCMSLIB00013938955 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebufenpyrad_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl INCHI=InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) INCHIAUX=ZZYSLNWGKKDOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938955 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938955 SCANS=5174 52.916599 1940.780029 52.917198 5493.109863 52.9179 9187.509766 52.9189 7309.47998 52.919701 4466.330078 145.052307 3627.709961 147.116592 4957.060059 154.675293 4279.850098 207.065308 69443.179688 275.127991 19993.679688 321.133911 36497.949219 334.168091 140094.734375 335.172302 10780.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013938956 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebufenpyrad_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl INCHI=InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) INCHIAUX=ZZYSLNWGKKDOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938956 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938956 SCANS=5175 52.916199 1665.189941 52.917301 3281.219971 52.918701 2740.310059 52.919201 1802.939941 91.0541 5844.52002 117.0214 10853.740234 145.052704 73857.25 147.116806 57353.261719 148.119797 1721.589966 154.663101 1884.709961 154.6763 1420.23999 171.032104 13019.209961 195.065506 4223.299805 207.065399 180455.5 275.126801 2456.419922 291.149506 9907.400391 334.168793 63530.988281 335.173096 5000.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013938957 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebufenpyrad_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl INCHI=InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) INCHIAUX=ZZYSLNWGKKDOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938957 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938957 SCANS=5176 52.917099 6872.52002 52.917999 3179.909912 52.918701 10166.55957 52.919701 6209.580078 91.0541 9455.820312 105.069702 14706.599609 117.021301 75925.90625 119.085403 16269.549805 132.093307 10053.759766 145.052795 129356.3125 146.056305 3705.199951 147.116898 72157.78125 159.044098 29589.150391 171.032196 11937.400391 177.054596 29736.830078 207.065308 145096.453125 291.149811 13060.219727 334.169098 6404.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013938958 PEPMASS=334.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebufenpyrad_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl INCHI=InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) INCHIAUX=ZZYSLNWGKKDOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938958 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938958 SCANS=5177 52.916801 4218.669922 52.917702 3183.98999 52.918301 12635.160156 52.919102 5141.600098 75.994698 8998.519531 90.010498 5490.799805 91.0541 18834.859375 103.0541 7236.180176 105.069801 22546.75 107.085701 3007.320068 117.0214 116656.46875 117.069801 5733.540039 119.085503 29475.740234 132.093506 26442.939453 145.052795 64951.480469 147.116898 37229.339844 154.676804 2665.75 159.044098 78575.671875 171.032196 4020.810059 177.054703 61594.949219 184.075607 5800.77002 207.065506 57760.769531 275.117096 3399.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013938959 PEPMASS=334.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebufenpyrad_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl INCHI=InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) INCHIAUX=ZZYSLNWGKKDOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938959 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938959 SCANS=5178 52.917 7384.129883 52.917999 7265.149902 52.9193 9388.839844 75.994698 20630.310547 90.010399 9338.400391 91.0541 47592.761719 103.054199 42747.28125 105.069702 20993.980469 117.0214 97453.601562 117.069801 29009.269531 119.085503 26588.109375 131.049393 4954.629883 132.093399 34531.171875 145.052704 20490.199219 147.116806 10621.780273 159.044205 75596.90625 177.054794 49751.480469 207.065002 3344.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013938960 PEPMASS=334.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebufenpyrad_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl INCHI=InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) INCHIAUX=ZZYSLNWGKKDOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938960 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938960 SCANS=5179 52.916901 7649.629883 52.917702 8243.530273 52.9189 10286.129883 54.033699 5921.27002 75.994698 25781.070312 77.0383 3220.389893 79.054001 1273.630005 81.044502 4405.279785 90.010399 8529.660156 91.0541 65221.261719 95.049103 22182.070312 103.0541 69948.34375 104.061798 2758.929932 105.069801 17371.369141 115.054298 2176.649902 117.0214 56912.230469 117.069801 54481.339844 119.085503 17543.109375 130.065201 4842.029785 131.049301 7060.52002 131.085602 2479.929932 132.093399 23895.630859 145.052597 4890.669922 154.675705 2407.219971 159.044205 36008.558594 177.054794 16576.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013938961 PEPMASS=334.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tebufenpyrad_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl INCHI=InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) INCHIAUX=ZZYSLNWGKKDOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938961 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938961 SCANS=5180 52.918999 1733.5 65.038498 7255.5 75.994698 13549.69043 77.038399 13082.080078 81.044701 1673.849976 90.010399 4647.790039 91.0541 43240.769531 95.049103 21198.609375 103.0541 31359.189453 104.0625 1498.430054 105.069801 10882.030273 115.054199 8863.320312 117.0214 57521.269531 117.069801 35168.609375 119.085503 14938.200195 130.065399 2710.72998 131.050201 1335.630005 131.084793 1504.73999 132.093399 14809.969727 145.052795 32456.330078 147.117004 16714.929688 147.661606 8119.390137 147.667404 9730.669922 147.671997 13752.660156 147.678406 16096.469727 147.694199 12867.280273 147.700806 19370.269531 147.704605 1596.459961 147.708801 11704.419922 147.714706 1682.949951 159.044205 34229.289062 177.054703 34202.179688 207.065399 42968.351562 275.117615 2184.300049 291.150391 4679.100098 END IONS BEGIN IONS TITLE=CCMSLIB00013938962 PEPMASS=481.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorantraniliprole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(Cl)=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=N1 INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) INCHIAUX=PSOVNZZNOMJUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938962 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938962 SCANS=5181 52.917 11875.599609 52.9174 2167.540039 52.9184 9061.980469 52.918999 2065.429932 52.919498 7411.390137 52.919998 3061.600098 154.676102 3779.870117 283.921997 573348.625 284.924805 23861.960938 450.935699 107949.320312 451.003815 1531.589966 451.938995 6541.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013938963 PEPMASS=481.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorantraniliprole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(Cl)=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=N1 INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) INCHIAUX=PSOVNZZNOMJUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938963 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938963 SCANS=5182 52.919399 7184.200195 177.008408 17295.880859 194.0 53657.539062 205.003204 19135.480469 279.008514 9167.200195 283.921997 397910.375 284.924805 18930.099609 450.935608 70887.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013938964 PEPMASS=481.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorantraniliprole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(Cl)=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=N1 INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) INCHIAUX=PSOVNZZNOMJUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938964 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938964 SCANS=5183 52.916901 7852.009766 52.9188 10629.0 130.005295 44970.851562 172.934402 12783.290039 177.008698 108409.65625 190.945007 12151.620117 194.000198 312436.4375 195.002594 7776.430176 195.019501 37306.328125 205.003601 121227.851562 279.008392 19711.929688 283.921997 333998.6875 284.924805 14044.139648 301.932495 27434.380859 450.934692 16603.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013938965 PEPMASS=481.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorantraniliprole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(Cl)=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=N1 INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) INCHIAUX=PSOVNZZNOMJUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938965 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938965 SCANS=5184 52.917702 27427.349609 52.919701 6892.439941 111.994904 22046.779297 130.005203 199810.75 138.0103 61326.039062 151.0056 6167.859863 160.050507 7066.080078 166.005295 4141.919922 172.934402 19859.050781 177.008698 370532.53125 178.012802 13941.450195 190.944702 16183.200195 194.000198 339395.84375 195.002594 9835.280273 195.019394 125601.320312 196.023102 4039.76001 205.003601 171419.109375 206.007004 6342.209961 255.927307 6554.450195 279.008301 10151.740234 283.922089 177663.546875 284.924286 7641.169922 301.932709 34113.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013938966 PEPMASS=481.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorantraniliprole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(Cl)=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=N1 INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) INCHIAUX=PSOVNZZNOMJUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938966 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938966 SCANS=5185 40.1329 598.320007 40.256302 648.159973 41.695599 628.76001 43.495998 799.549988 44.178501 723.27002 44.1875 616.150024 44.423698 749.169983 44.674198 704.169983 45.414299 830.77002 45.458302 651.619995 46.0425 795.599976 46.1534 627.98999 46.569801 743.299988 47.8354 654.820007 48.1185 854.289978 48.604099 628.640015 49.270699 611.320007 49.3498 589.039978 49.619999 685.929993 50.466099 745.719971 51.129902 675.52002 52.348301 744.099976 52.916401 5258.819824 52.917 1644.410034 52.917801 11964.110352 52.9188 13399.660156 52.919399 1502.380005 52.919899 1384.599976 56.4048 619.880005 57.4389 824.659973 57.6133 637.369995 58.265999 692.330017 59.937698 696.340027 61.031799 657.460022 68.485001 617.97998 71.0382 704.419983 72.020103 832.530029 72.045799 731.190002 73.588997 656.26001 76.017899 14565.349609 76.813797 694.780029 79.316101 705.440002 79.8909 750.599976 80.6222 694.609985 81.551003 800.47998 84.983902 822.5 85.337502 651.969971 86.9282 704.25 86.960403 659.859985 87.184303 806.650024 87.545097 772.23999 89.812599 702.440002 90.211197 780.280029 91.905098 726.640015 95.6614 716.22998 98.021103 659.419983 99.000198 695.299988 102.033798 1645.689941 107.856903 697.780029 109.268303 827.549988 110.257004 759.469971 110.304199 692.859985 110.968102 878.309998 111.354202 749.179993 111.994698 53415.070312 113.002602 969.210022 114.152496 702.960022 114.354797 732.280029 119.132202 693.02002 120.044403 6776.990234 120.218102 634.650024 120.949699 805.119995 122.081802 733.640015 122.314003 697.280029 123.478302 751.340027 123.994698 2035.459961 128.013596 1864.030029 130.005203 574143.6875 130.039795 7005.02002 131.008698 13179.30957 132.009796 711.02002 137.999496 1204.400024 138.0103 168511.5 139.016403 5022.75 141.021103 1088.180054 143.208405 760.059998 145.607605 762.549988 149.019897 751.929993 151.005707 12305.099609 154.659195 1400.75 154.675507 6980.319824 160.050293 9958.099609 164.052505 838.869995 166.005402 2653.219971 169.016693 1165.199951 172.335693 717.469971 172.934494 13192.769531 173.800003 743.789978 174.766403 676.559998 174.855103 804.369995 177.008804 490331.875 178.012497 19054.509766 178.650894 723.049988 189.022293 832.429993 190.945007 14801.339844 191.199005 680.200012 192.693604 865.25 194.000305 180831.3125 194.153793 679.599976 194.188599 809.309998 195.000198 5060.189941 195.019394 174310.453125 196.022903 5407.850098 197.011093 9782.459961 198.412201 679.26001 199.749695 916.849976 205.003693 90048.492188 207.510406 779.080017 208.018402 766.340027 214.854294 686.76001 217.826096 774.440002 219.319305 662.25 222.005798 1755.219971 229.513901 770.409973 230.469101 678.690002 231.253403 683.460022 238.215607 691.789978 244.039505 5899.540039 255.927307 2178.679932 265.612488 760.469971 274.246094 690.039978 279.008698 2264.969971 282.496796 753.140015 283.757294 788.450012 283.922394 49763.5 287.552185 765.5 291.043793 1205.579956 299.121887 816.619995 301.932709 14906.740234 318.015411 731.710022 320.907593 696.98999 343.254089 739.059998 349.002197 1642.329956 360.881897 891.530029 413.167511 715.859985 432.151398 828.070007 446.971588 803.090027 457.812286 1023.320007 460.662811 769.619995 470.803101 851.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013938967 PEPMASS=481.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorantraniliprole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(Cl)=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=N1 INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) INCHIAUX=PSOVNZZNOMJUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938967 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938967 SCANS=5186 52.917198 9100.469727 52.9188 13237.400391 52.919498 7525.470215 76.017899 43335.191406 102.0336 9593.389648 111.994598 100571.601562 120.044197 28305.289062 123.994698 11977.280273 130.005203 1064423.25 130.039795 37546.160156 131.008606 22018.5 138.0103 196228.953125 151.0056 9052.139648 172.934402 10660.089844 177.008698 341176.3125 178.012207 12185.110352 190.945206 10014.320312 194.000397 67445.546875 195.019394 113668.351562 197.0112 19632.779297 205.003693 26353.179688 283.922394 9563.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013938968 PEPMASS=481.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chlorantraniliprole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)C1=CC(Cl)=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=N1 INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) INCHIAUX=PSOVNZZNOMJUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938968 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938968 SCANS=5187 76.017998 69490.851562 111.994698 164391.03125 120.044197 25857.279297 130.005203 820527.8125 130.039795 40755.398438 138.010193 121617.476562 147.694794 21238.400391 177.008606 340211.25 190.944794 20946.740234 194.000107 297197.875 195.019196 146711.296875 205.003601 142757.96875 279.008698 32863.019531 283.921906 611573.1875 284.924896 27614.060547 301.932404 102990.4375 450.935394 159170.375 END IONS BEGIN IONS TITLE=CCMSLIB00013938969 PEPMASS=314.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazophos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1 INCHI=InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=AMFGTOFWMRQMEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938969 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938969 SCANS=5188 52.9165 1665.650024 52.917599 10814.549805 52.918301 7241.419922 52.919102 5155.310059 77.039001 2015.339966 114.961098 48231.609375 119.060204 3523.969971 162.065994 1516156.125 163.069199 60608.0 171.023895 11470.660156 178.043198 58382.449219 190.097305 29145.240234 197.992798 3894.77002 258.009888 21532.789062 286.041412 47498.390625 313.274811 5955.379883 314.072815 97067.976562 315.075409 6296.060059 END IONS BEGIN IONS TITLE=CCMSLIB00013938970 PEPMASS=314.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazophos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1 INCHI=InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=AMFGTOFWMRQMEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938970 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938970 SCANS=5189 52.918098 4425.850098 57.069698 7563.709961 96.9505 18066.990234 114.961098 222400.265625 119.060097 77666.820312 124.982101 8436.580078 162.066101 1667822.625 163.069199 67614.0 171.023895 5961.640137 178.043198 99183.632812 190.097397 18985.570312 197.993103 12490.139648 258.010315 6919.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013938971 PEPMASS=314.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazophos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1 INCHI=InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=AMFGTOFWMRQMEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938971 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938971 SCANS=5190 52.917099 9010.709961 52.9179 7111.97998 52.918701 4989.069824 52.919498 5547.089844 57.069698 10281.929688 77.038803 2467.429932 92.049202 22292.970703 95.048897 3440.919922 96.950401 38690.128906 104.0494 5193.200195 114.961098 347415.8125 119.060097 364964.75 120.067596 28069.960938 124.982002 2746.47998 145.039505 25501.980469 154.662704 2594.98999 162.065994 1187081.25 163.069199 45767.738281 178.043198 75008.390625 190.097107 3000.179932 197.992493 5147.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013938972 PEPMASS=314.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazophos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1 INCHI=InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=AMFGTOFWMRQMEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938972 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938972 SCANS=5191 52.917 8727.950195 52.918701 8519.5 52.919498 8228.589844 57.069698 4558.72998 65.0383 11179.049805 77.038498 9747.830078 92.049202 115900.929688 95.048897 35579.261719 96.9505 48122.878906 104.049301 25632.089844 105.044601 6750.72998 114.961098 409907.03125 119.060204 655954.625 120.067703 65292.730469 145.039505 55228.910156 162.066101 601061.5 163.069199 23927.429688 178.043304 34393.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013938973 PEPMASS=314.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazophos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1 INCHI=InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=AMFGTOFWMRQMEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938973 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938973 SCANS=5192 52.918201 13378.519531 52.9193 6524.52002 64.9785 11173.169922 65.0383 38259.871094 77.038399 28741.650391 92.049202 243081.265625 93.057098 18713.880859 95.048897 101866.171875 96.9505 48648.648438 104.049202 52016.871094 105.044502 18299.490234 110.059998 8649.379883 114.961098 414098.375 119.060204 590563.3125 120.067703 64529.78125 145.039505 44466.589844 162.066101 200959.984375 163.069199 6635.5 178.043503 9242.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013938974 PEPMASS=314.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazophos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1 INCHI=InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=AMFGTOFWMRQMEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938974 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938974 SCANS=5193 52.918598 12111.589844 64.9785 30253.539062 65.038399 108396.71875 77.038399 48428.890625 92.049301 310669.84375 93.057098 50371.5 95.048897 165386.234375 96.9506 45191.371094 104.049301 66389.71875 105.044601 33748.269531 110.059898 13246.530273 114.961197 384059.34375 119.060204 377814.46875 120.067703 37064.128906 145.039505 20812.730469 162.066193 52633.878906 END IONS BEGIN IONS TITLE=CCMSLIB00013938975 PEPMASS=314.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triazophos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1 INCHI=InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 INCHIAUX=AMFGTOFWMRQMEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938975 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938975 SCANS=5194 51.022701 25542.099609 64.978401 42562.910156 65.0383 95686.421875 77.0383 38448.679688 78.940002 12046.0 92.049202 141773.53125 93.056999 37404.488281 95.048897 93238.710938 96.9505 20355.330078 103.041397 6082.740234 104.049202 36724.609375 105.044502 20882.039062 110.059601 4870.069824 114.961098 311140.1875 119.060097 330440.5 120.067596 31060.720703 145.039398 19684.830078 147.666199 18101.419922 147.676102 25111.099609 147.697495 25049.679688 147.707306 16358.599609 162.066101 285233.0625 163.069 9289.230469 178.043106 16269.469727 END IONS BEGIN IONS TITLE=CCMSLIB00013938976 PEPMASS=228.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodine; Dodecylguanidine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCNC(N)=N INCHI=InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16) INCHIAUX=HILAYQUKKYWPJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938976 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938976 SCANS=5195 40.2575 221.089996 40.2645 183.070007 40.295601 201.619995 40.32 191.929993 40.512001 220.850006 40.7253 174.0 40.8918 247.440002 41.037102 220.729996 41.193298 182.360001 41.2575 181.050003 41.3591 1559.050049 41.575901 178.580002 41.601501 418.179993 42.156399 220.300003 42.3955 221.679993 42.409199 199.070007 42.627998 182.860001 43.0275 542.869995 43.0289 39607.609375 43.052799 4929.859863 43.054501 1774.75 43.054798 1991.189941 43.3125 195.220001 43.4944 223.75 43.615002 199.75 43.7672 498.200012 43.948399 181.279999 43.9879 1380.079956 44.141399 1556.26001 44.348099 206.490005 44.5704 225.559998 44.626999 184.130005 44.841499 227.720001 45.062901 189.619995 45.134899 189.820007 45.369598 183.850006 45.601398 191.830002 45.895199 196.729996 46.294201 214.470001 47.0476 199.929993 47.0611 500.690002 47.0653 200.5 47.392502 208.690002 47.394501 204.429993 47.452202 222.270004 47.477699 677.419983 47.877998 182.649994 47.899399 1016.599976 47.973099 194.369995 47.995499 1171.76001 48.359001 193.100006 48.569599 177.369995 48.613701 425.75 48.9487 205.910004 49.1054 1654.880005 49.175301 181.990005 49.606201 246.25 51.081299 187.119995 51.8508 179.690002 51.8853 414.649994 52.0172 252.910004 52.0923 206.339996 52.2374 179.199997 52.3064 199.100006 52.408501 231.470001 52.514198 191.149994 52.733002 226.369995 52.916901 6394.290039 52.917702 7746.689941 52.918301 8297.169922 52.918999 5962.290039 52.919701 3847.540039 52.921299 170.429993 53.216702 188.990005 53.237999 233.240005 53.4272 209.690002 53.4711 181.570007 53.598499 218.139999 53.611198 166.679993 53.651501 220.729996 53.779202 184.110001 54.303299 213.199997 54.7146 201.570007 55.1166 284.899994 55.128601 181.820007 55.2332 193.429993 55.443901 224.190002 55.524101 186.789993 55.599701 199.970001 56.084999 186.279999 56.109402 431.619995 56.387501 627.179993 56.473999 195.300003 56.489899 1787.310059 56.495201 704.5 56.656898 206.570007 56.793098 253.660004 57.067101 1588.949951 57.069698 98257.429688 57.268501 211.509995 57.4636 199.600006 57.8237 1993.26001 58.133598 192.559998 58.179001 230.809998 58.503601 178.25 58.900299 235.190002 59.048599 289.23999 59.218399 201.960007 59.4161 193.850006 59.886501 189.710007 59.9025 195.169998 60.052399 2561.949951 60.055401 100290.140625 60.086601 204.729996 61.014999 217.850006 61.400101 231.410004 61.6119 205.960007 61.819401 195.759995 62.089802 218.690002 62.363098 193.270004 62.6917 209.869995 63.412498 1442.52002 63.530998 198.910004 64.042702 222.779999 64.127899 441.660004 65.072502 202.929993 65.106598 206.929993 65.203201 225.279999 65.531403 197.610001 65.686699 194.669998 66.2407 204.389999 66.428497 209.839996 68.011597 192.910004 68.141899 202.869995 69.133003 214.770004 69.556297 235.699997 69.827499 1041.5 69.936798 180.009995 70.113403 193.690002 70.306801 186.839996 70.5858 210.539993 70.9646 637.469971 71.081299 287.769989 71.085297 70382.492188 71.219902 235.690002 71.223297 628.320007 71.956497 201.25 71.975502 195.0 72.088402 194.809998 72.283501 204.389999 72.309303 225.089996 72.975304 237.429993 73.059799 2082.590088 73.064499 3696.52002 73.328003 190.820007 73.724098 650.460022 73.870003 1760.160034 73.966797 225.229996 74.378098 241.619995 74.795502 203.619995 75.011902 1707.75 75.216599 200.539993 75.834999 256.640015 76.325203 174.369995 76.466499 217.970001 76.974998 227.240005 79.221901 234.070007 79.5084 180.630005 79.5205 210.770004 79.779999 185.619995 80.339897 191.960007 80.949699 191.839996 81.069801 427.320007 81.446198 183.919998 81.457298 195.039993 82.632797 205.669998 82.980103 212.25 83.084503 212.070007 83.085701 253.309998 83.524696 187.669998 84.967102 211.259995 85.028503 191.169998 85.073097 172.619995 85.100899 45750.050781 85.918503 195.039993 85.959602 227.789993 86.072502 915.76001 86.237701 226.830002 87.581001 189.389999 87.912804 223.289993 88.092003 215.080002 88.293999 208.699997 88.917297 221.070007 90.321701 1019.570007 90.9767 909.47998 91.250504 196.740005 91.7677 186.600006 92.290398 579.5 92.954803 313.309998 93.447304 197.970001 94.098602 224.679993 94.537598 507.549988 94.905296 229.679993 94.995697 212.639999 95.085197 4496.0 96.2612 194.429993 96.634399 204.839996 96.762398 204.279999 96.8927 264.709991 97.0252 202.240005 97.063904 185.720001 99.007301 1606.390015 99.152397 183.869995 99.593903 195.270004 99.670502 195.729996 99.711998 859.25 100.1119 2495.209961 100.312401 214.119995 100.320396 189.0 101.115303 831.73999 102.685898 215.699997 102.902603 224.830002 103.124802 212.899994 103.1959 217.110001 105.855698 244.25 109.1008 3450.360107 110.214897 197.220001 111.093399 233.899994 111.887199 200.110001 112.110901 535.940002 112.261703 203.690002 112.267197 198.339996 113.788002 240.729996 114.421997 218.830002 114.819 234.830002 116.800102 211.800003 117.194702 1765.02002 118.065002 2057.929932 118.171097 220.449997 120.160599 1367.449951 122.153099 1629.310059 123.5923 619.130005 125.262703 211.270004 125.523003 269.390015 125.991501 211.270004 126.800499 227.809998 127.365196 197.020004 127.3899 175.850006 131.318405 191.360001 131.794403 233.259995 132.028793 191.779999 133.1008 183.740005 133.620407 207.559998 135.508896 194.199997 135.739502 199.830002 135.933807 631.130005 136.278397 199.089996 137.7771 203.720001 138.443497 234.050003 139.443207 206.860001 141.895493 224.460007 143.1474 203.520004 143.482101 220.229996 144.523895 210.110001 145.498795 199.570007 145.696899 214.050003 149.164093 263.01001 151.351898 192.130005 153.1409 209.289993 155.629395 425.059998 156.018402 212.919998 157.176697 233.619995 157.845398 452.76001 161.1465 206.949997 162.110992 205.080002 162.446396 211.899994 163.289398 683.780029 163.682007 221.619995 165.995102 210.570007 170.237396 211.229996 171.926102 741.280029 172.402496 251.559998 174.419907 211.050003 177.955795 194.5 180.201797 248.960007 180.743607 206.199997 182.173904 220.899994 185.528397 215.550003 186.221497 145753.0625 186.287094 199.789993 187.225403 3485.0 188.202103 209.970001 188.240997 193.479996 189.229004 199.839996 190.397598 238.169998 191.179199 183.820007 191.500397 206.100006 192.0186 1961.079956 192.094406 226.309998 194.143204 758.48999 198.031693 200.520004 199.445099 379.149994 200.109207 204.339996 202.354004 1276.609985 203.690796 239.729996 204.946701 204.5 205.4104 193.100006 209.458099 211.990005 210.166794 452.170013 211.165497 194.320007 211.216904 4196.600098 213.097198 208.75 213.618195 183.589996 215.824493 206.720001 216.454605 2396.169922 217.722702 229.509995 221.747299 228.270004 221.872604 215.690002 222.635101 187.169998 223.582397 218.199997 225.621094 195.740005 226.189896 192.380005 227.389694 6687.259766 228.101593 477.600006 228.179092 1787.079956 228.243301 14743749.0 229.1026 10252.719727 229.246399 857079.625 230.045395 218.179993 235.720901 212.289993 237.294006 202.119995 237.576797 210.979996 237.743195 2157.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013938977 PEPMASS=228.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodine; Dodecylguanidine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCNC(N)=N INCHI=InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16) INCHIAUX=HILAYQUKKYWPJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938977 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938977 SCANS=5196 41.038502 104759.96875 43.028999 302935.90625 43.0541 148526.28125 52.917 2423.810059 52.9184 2631.100098 52.918999 2203.310059 55.0541 11612.169922 57.044601 2951.820068 57.069698 791863.125 58.073101 11693.540039 60.0555 821710.75 61.052502 1854.680054 61.058701 2220.070068 67.054001 2083.850098 69.069801 9230.839844 71.085403 466190.625 72.088699 7798.910156 83.085403 4214.040039 85.100998 231488.3125 86.104401 4958.470215 95.085403 9290.849609 99.007401 2763.899902 100.111801 4074.790039 101.115196 2338.409912 109.100998 2134.899902 186.221603 209395.09375 187.224792 10152.19043 211.216705 7091.890137 227.387497 4467.5 228.243393 4254503.0 229.103806 4056.649902 229.246506 254594.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013938978 PEPMASS=228.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodine; Dodecylguanidine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCNC(N)=N INCHI=InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16) INCHIAUX=HILAYQUKKYWPJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938978 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938978 SCANS=5197 41.038399 316659.21875 43.028801 473569.0625 43.054001 369982.625 55.054001 37571.738281 57.069599 1103489.25 60.055302 1055193.5 71.085197 381672.125 85.1008 120898.523438 186.221497 34035.621094 228.243393 495378.75 229.246399 29880.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013938979 PEPMASS=228.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodine; Dodecylguanidine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCNC(N)=N INCHI=InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16) INCHIAUX=HILAYQUKKYWPJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938979 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938979 SCANS=5198 41.038399 436904.5 43.0289 566527.4375 43.054001 408747.1875 44.049301 6634.72998 44.0574 6236.169922 52.918098 22143.800781 53.013302 5347.930176 55.054001 46733.398438 57.069698 738684.625 58.073002 11192.280273 59.0476 7160.339844 60.055401 652985.375 67.0541 6537.040039 69.069603 10856.429688 71.085297 103651.960938 73.063202 16968.369141 85.100998 14993.870117 86.070999 13646.120117 100.0867 6421.189941 228.243698 12548.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013938980 PEPMASS=228.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodine; Dodecylguanidine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCNC(N)=N INCHI=InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16) INCHIAUX=HILAYQUKKYWPJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938980 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938980 SCANS=5199 40.026199 2447.290039 41.038399 479552.3125 42.021099 1114.780029 42.033699 1126.97998 42.041801 7060.049805 43.0289 665506.6875 43.0541 364521.78125 44.025902 1131.719971 44.032299 576.349976 44.0368 5472.950195 44.049301 12985.660156 44.0574 4727.129883 52.917599 13754.469727 52.919201 5917.569824 53.002102 979.590027 53.013302 8482.389648 53.038502 1081.839966 55.004101 494.910004 55.0177 1772.680054 55.054001 51493.71875 57.066898 810.140015 57.069698 388644.03125 58.064999 743.099976 58.073101 5679.259766 59.0476 12355.700195 60.055401 361715.96875 67.053902 2691.939941 69.069702 4174.560059 71.085297 20742.300781 72.055397 3938.330078 73.063202 19476.0 86.071098 11503.919922 87.079102 1189.569946 100.0868 6713.060059 114.102501 1379.410034 147.667496 3005.350098 147.677505 2038.969971 147.698196 4370.22998 147.710007 1598.550049 224.691101 517.719971 END IONS BEGIN IONS TITLE=CCMSLIB00013938981 PEPMASS=228.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dodine; Dodecylguanidine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCNC(N)=N INCHI=InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16) INCHIAUX=HILAYQUKKYWPJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938981 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938981 SCANS=5200 40.026199 3767.330078 41.038399 522486.21875 42.021099 2460.790039 42.033699 1619.109985 42.041801 5482.680176 43.0289 835436.375 43.0541 313183.8125 43.056198 3406.26001 43.0574 1449.209961 44.025902 728.119995 44.032299 1741.619995 44.0368 10893.950195 44.049301 20417.220703 44.0574 3783.870117 52.917198 12609.519531 52.9188 12578.900391 52.9203 787.289978 53.001999 1243.619995 53.013199 12593.80957 53.038502 1917.339966 55.017601 3996.929932 55.054001 51902.460938 57.066601 792.830017 57.069698 192725.65625 58.064899 1052.040039 58.073002 2200.280029 59.0476 17502.830078 60.052399 815.150024 60.055401 217284.5625 61.833302 506.26001 64.857399 559.140015 67.054001 740.400024 69.069603 1740.02002 71.085297 3650.889893 72.055496 3793.219971 73.063301 17869.189453 79.913597 549.690002 83.0271 550.109985 83.060303 756.950012 86.071098 8211.519531 91.053703 812.659973 93.481499 545.72998 100.0868 5325.259766 113.729103 538.76001 114.1026 847.549988 117.580101 507.769989 125.365601 606.26001 131.989807 530.929993 148.400208 502.75 226.767593 560.27002 238.432098 502.450012 END IONS BEGIN IONS TITLE=CCMSLIB00013938982 PEPMASS=228.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dodine; Dodecylguanidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCNC(N)=N INCHI=InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16) INCHIAUX=HILAYQUKKYWPJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938982 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938982 SCANS=5201 43.0289 791712.3125 43.0541 186262.234375 53.013199 9243.94043 55.054001 32523.089844 57.069698 331175.40625 58.073101 2813.449951 59.0476 11581.929688 60.052399 1281.98999 60.055401 310512.3125 69.069603 3099.5 71.081497 1313.680054 71.085297 38147.871094 72.055397 1453.339966 73.063202 12510.650391 85.100998 3151.540039 86.071098 7295.5 100.0868 3609.209961 114.102501 929.929993 147.6577 1014.890015 147.664398 16017.44043 147.669205 2549.209961 147.6745 30425.949219 147.678696 2518.570068 147.696503 29233.759766 147.701202 2882.429932 147.706802 20348.349609 147.710999 1087.089966 147.715195 2762.610107 228.2435 4014.820068 END IONS BEGIN IONS TITLE=CCMSLIB00013938983 PEPMASS=409.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ INCHIAUX=ONCZDRURRATYFI-TVJDWZFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938983 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938983 SCANS=5202 52.916599 9830.889648 52.917599 7060.399902 52.919102 14541.990234 116.049301 63451.238281 131.0728 34334.859375 132.080704 41917.121094 134.059998 25518.509766 146.059998 8961.900391 162.091293 17679.740234 186.052505 467166.9375 187.055603 19506.660156 206.081207 166941.0 207.084305 8122.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013938984 PEPMASS=409.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ INCHIAUX=ONCZDRURRATYFI-TVJDWZFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938984 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938984 SCANS=5203 52.916199 8766.709961 52.918499 7834.680176 52.9189 4260.319824 105.069702 5127.410156 116.049202 91021.992188 118.064796 7431.52002 131.072693 59584.601562 132.080505 44841.96875 134.059906 10431.639648 145.025604 13532.540039 146.059799 34384.980469 173.031906 4312.689941 186.052399 401038.375 187.056 15985.580078 206.081299 70782.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013938985 PEPMASS=409.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ INCHIAUX=ONCZDRURRATYFI-TVJDWZFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938985 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938985 SCANS=5204 52.917 7763.919922 52.917702 5667.5 52.9188 8609.410156 52.919601 7641.890137 90.976501 4039.719971 91.054001 9407.209961 105.069603 6389.669922 116.049202 81095.710938 117.056999 10966.389648 118.064796 12925.599609 131.0728 75327.15625 132.044205 5332.970215 132.080399 33365.261719 134.059906 13225.990234 145.025803 68506.0625 146.059799 41646.660156 147.0672 4115.200195 154.661697 2615.01001 161.047104 5147.109863 163.036301 8900.55957 173.031998 23514.730469 186.052505 308755.875 187.055893 13387.070312 206.080902 14887.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013938986 PEPMASS=409.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ INCHIAUX=ONCZDRURRATYFI-TVJDWZFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938986 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938986 SCANS=5205 52.9174 15639.259766 52.919899 5650.700195 91.054001 16867.070312 116.049301 77964.382812 117.056999 18713.519531 118.064903 16875.419922 130.065002 10146.349609 131.0728 66111.289062 132.0439 9570.679688 132.080399 18332.679688 134.059998 10194.280273 145.025894 185491.890625 146.059906 25214.630859 161.047195 10540.25 163.036606 16888.060547 173.032196 39789.601562 186.052505 168604.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013938987 PEPMASS=409.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ INCHIAUX=ONCZDRURRATYFI-TVJDWZFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938987 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938987 SCANS=5206 52.917301 9713.69043 52.918201 12261.370117 89.038498 20847.210938 90.046303 5932.040039 91.054199 25634.720703 116.0494 71624.242188 117.057198 26750.939453 118.065002 22278.650391 130.065094 24023.470703 131.072906 56597.640625 132.044296 11964.910156 132.080093 5328.0 145.026001 306418.40625 146.029694 10136.870117 146.059906 14285.30957 161.046997 7074.069824 163.036499 10303.55957 173.032303 27641.650391 186.052505 59406.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013938988 PEPMASS=409.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ INCHIAUX=ONCZDRURRATYFI-TVJDWZFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938988 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938988 SCANS=5207 52.917198 11988.799805 52.919498 15613.089844 89.038399 37636.238281 90.046204 12580.870117 91.0541 28984.890625 113.039703 15315.450195 116.0494 57332.339844 117.057098 29575.599609 118.065002 19953.109375 123.035301 7524.290039 125.019997 8046.339844 130.065094 36467.96875 131.072906 36629.570312 132.044495 8163.600098 145.026001 333950.8125 146.029205 8272.69043 173.031998 8804.709961 186.052704 13143.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013938989 PEPMASS=409.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trifloxystrobin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ INCHIAUX=ONCZDRURRATYFI-TVJDWZFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938989 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938989 SCANS=5208 75.022697 9455.120117 89.038399 38657.359375 90.046303 9561.55957 91.053902 22964.339844 113.039597 22087.949219 116.049301 66342.359375 117.056999 21384.220703 118.065102 18672.25 123.035103 14740.950195 125.019501 13187.200195 130.065094 22547.269531 131.0728 48793.488281 132.044205 8409.459961 132.080795 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117.5047 189.169998 117.683601 140.360001 118.221802 127.970001 118.351898 133.570007 119.241402 287.769989 119.701202 227.149994 120.128502 124.860001 120.267403 125.089996 120.284103 149.25 120.601799 133.169998 121.231796 138.949997 121.5186 155.410004 121.782402 298.290009 122.7509 132.470001 123.192101 135.529999 123.499496 150.360001 123.818901 156.639999 124.175697 136.169998 124.4645 129.089996 126.1278 1112.180054 126.328201 791.840027 126.626198 126.360001 127.329697 127.620003 127.367599 157.600006 127.826302 1251.939941 129.153198 140.669998 129.474899 154.759995 129.625793 228.520004 129.805496 1080.050049 130.392395 137.529999 130.458603 141.330002 130.509003 133.979996 131.464798 148.240005 131.550201 1315.530029 132.542099 134.149994 132.619293 129.740005 133.999893 142.440002 135.274597 1313.670044 137.567093 124.959999 137.995804 127.220001 138.035995 133.350006 138.178894 133.789993 141.775803 139.889999 142.868393 133.259995 142.890396 124.169998 143.296097 149.369995 143.709503 3172.919922 143.884094 125.279999 144.137894 9232503.0 144.197495 129.839996 144.569305 4571.290039 144.591003 144.080002 145.130707 1028.030029 145.141296 342978.71875 146.146698 150.020004 146.294693 848.609985 146.552399 134.130005 146.626999 1187.5 147.333206 138.789993 147.929993 1301.449951 149.485306 131.229996 149.489502 128.990005 150.171097 140.330002 150.467804 140.860001 151.362595 788.400024 151.700806 135.470001 151.817307 175.270004 153.353302 138.149994 154.662094 803.320007 154.675797 165.979996 155.007202 147.330002 155.201508 154.020004 155.219696 135.729996 155.944 293.25 157.120804 142.300003 157.201096 160.300003 157.302795 148.949997 160.133102 12237.969727 160.313095 154.580002 160.404907 143.899994 160.491806 124.720001 161.132797 169.449997 161.777206 140.520004 161.885101 900.099976 162.600006 129.149994 164.508896 132.610001 164.771698 117.860001 166.104507 146.789993 168.379501 487.980011 168.523499 136.100006 168.598206 532.72998 169.968201 142.360001 172.671997 142.029999 173.451401 146.5 174.080902 149.5 174.278503 476.899994 175.812805 148.389999 176.0215 132.759995 176.084198 139.110001 177.2892 133.869995 177.324097 142.699997 177.576202 143.580002 178.846603 130.130005 179.157394 136.259995 179.873703 167.399994 180.062698 142.210007 180.415695 132.529999 182.091599 828.609985 184.024002 157.740005 185.474106 145.149994 185.703796 149.740005 186.048294 159.160004 186.435196 481.019989 187.161896 135.889999 187.428406 285.440002 187.544205 1026.579956 188.372498 141.520004 188.8526 133.649994 188.922806 135.199997 190.0728 134.419998 190.618896 144.729996 192.101593 174.449997 194.428299 140.960007 195.996002 13936.389648 196.049301 1380.290039 196.927597 152.660004 196.999298 14728.740234 197.268494 313.660004 197.437607 139.389999 197.993103 38885.230469 199.059296 139.899994 199.9478 128.320007 203.113007 149.259995 205.885605 134.570007 207.947495 134.410004 208.081802 132.0 209.788101 182.100006 212.847 202.369995 213.930603 138.160004 214.369797 174.130005 214.942093 132.25 215.788696 202.580002 216.138199 130.860001 219.259293 135.330002 220.566101 139.279999 221.461594 127.980003 224.892593 176.179993 225.264999 150.880005 227.080597 273.630005 228.601898 131.779999 228.974503 155.529999 229.972595 630.840027 231.154404 130.889999 231.199799 131.25 232.905197 153.589996 235.010406 140.059998 236.699203 135.259995 237.125107 144.059998 237.685699 146.520004 238.007797 473.309998 238.377106 139.449997 239.010193 1521.319946 240.003693 13037.650391 240.234497 315.649994 240.458694 615.52002 246.746307 162.809998 247.141296 157.759995 248.145798 142.429993 248.206207 220.190002 249.612305 127.050003 250.953201 166.75 251.619003 574.710022 253.018204 167.270004 254.248398 1249.410034 259.760498 139.679993 261.299896 176.880005 265.061493 142.350006 267.750214 860.52002 268.493713 148.869995 269.327087 150.770004 274.152893 141.059998 278.304291 516.030029 281.303802 153.339996 281.466614 130.580002 282.635803 138.380005 282.860596 138.539993 284.092194 144.410004 285.261993 142.860001 286.50351 136.979996 287.339386 237.5 293.966309 136.559998 294.334595 135.649994 294.4711 174.649994 295.325897 141.070007 296.997589 1138.810059 298.009186 141.330002 298.206696 131.380005 298.240814 170.110001 298.273987 4930199.0 298.30899 417.049988 299.277313 496732.875 299.307892 546.119995 302.129395 157.619995 302.283386 210.850006 305.10321 155.25 305.340088 140.259995 306.655487 166.050003 308.007904 153.449997 308.386108 165.289993 308.718994 149.369995 END IONS BEGIN IONS TITLE=CCMSLIB00013938991 PEPMASS=298.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spiroxamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938991 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938991 SCANS=5210 41.0387 4327.560059 42.0341 9351.389648 43.0177 3041.810059 43.054401 9304.839844 52.916698 4366.379883 52.9189 4365.069824 57.057598 5440.009766 57.069698 15251.620117 58.064999 57143.390625 72.080597 128599.59375 83.085403 20019.789062 84.080704 19051.929688 86.096298 13255.849609 100.112 2474506.75 101.108902 3838.449951 101.115402 66852.109375 102.091202 61315.808594 116.107002 8360.879883 126.127701 43216.460938 142.122894 4060.169922 143.708298 6578.930176 144.138306 9803413.0 144.570602 6292.529785 145.141602 396780.5625 160.133301 39752.039062 195.996094 23907.109375 196.999496 18038.619141 197.993195 54300.449219 298.274689 253648.5625 299.278015 25299.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013938992 PEPMASS=298.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spiroxamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938992 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938992 SCANS=5211 41.038601 16887.839844 42.034 13972.849609 43.0177 7625.200195 43.054298 20367.449219 44.0494 9174.830078 52.9165 3632.399902 52.917301 6764.27002 52.917999 5180.509766 52.918999 11895.299805 55.0541 8128.100098 56.0494 16130.049805 57.057499 4177.910156 57.069698 30651.5 58.064999 230947.59375 59.049099 3881.47998 69.069801 5056.410156 70.065201 3652.399902 72.080597 509262.4375 73.084 8491.75 74.059998 3741.860107 81.069801 6500.47998 83.085403 27265.410156 84.080704 84094.882812 86.096298 40764.730469 98.096397 11792.040039 99.862503 2972.580078 100.112 4897116.5 101.109497 7086.839844 101.115303 145111.265625 102.091202 183411.25 114.127899 5377.22998 116.107002 18188.099609 126.127701 112755.507812 127.1315 2619.0 143.708206 4247.430176 144.138397 6266314.5 144.570801 3419.209961 145.141693 254039.015625 160.133301 20406.820312 195.996094 18572.640625 196.999298 12886.950195 197.993195 41266.421875 298.274902 6256.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013938993 PEPMASS=298.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spiroxamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938993 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938993 SCANS=5212 41.038502 53088.878906 42.033901 21213.099609 43.0177 9864.589844 43.041801 2532.23999 43.054199 51315.570312 44.0494 26394.240234 52.917 6346.209961 52.918201 13168.799805 52.919201 6505.47998 55.0541 14744.339844 56.049301 44018.488281 57.0574 3135.610107 57.069698 33950.910156 58.064999 621086.4375 59.049 8319.019531 59.068401 7902.709961 67.0541 9918.990234 69.069801 6026.810059 70.065102 7495.089844 72.080597 1141102.625 73.084 21372.660156 74.059998 7905.140137 81.069702 10044.080078 83.085403 18812.060547 84.075302 1665.51001 84.080597 151370.6875 85.084 2463.77002 86.091003 1251.359985 86.096298 59978.160156 95.085403 4256.359863 98.096397 22490.710938 99.862999 4539.169922 100.112 5797473.5 100.362099 4306.02002 101.109398 4396.560059 101.115303 178250.9375 102.091202 239483.3125 103.094498 4527.830078 114.127998 1974.400024 116.107002 20004.410156 126.127701 97924.820312 127.130699 1593.109985 128.1436 6160.649902 144.138397 2585887.25 145.141693 106056.710938 160.133194 2241.47998 168.001205 6699.47998 169.004501 2936.570068 169.998199 21562.980469 195.996002 4095.600098 196.999695 1626.569946 197.992996 18062.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013938994 PEPMASS=298.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spiroxamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938994 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938994 SCANS=5213 41.038399 115571.476562 42.033798 29178.779297 43.0177 11942.339844 43.0541 100551.632812 44.049301 49929.5 52.918098 12098.589844 55.0541 19139.25 56.049301 72707.976562 57.069698 34288.320312 58.064999 1103081.625 59.068298 14971.980469 67.0541 14945.330078 70.065002 11451.0 72.080597 1616287.625 73.084 30997.269531 81.069702 12000.19043 84.080597 160647.375 86.096199 62926.890625 98.096298 27485.699219 100.112 4560199.0 101.115303 140360.84375 102.091202 184616.859375 116.106903 11948.849609 126.127701 46701.910156 142.987106 10890.320312 144.138306 755889.9375 145.141693 28932.759766 168.001007 9875.089844 169.998199 21638.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013938995 PEPMASS=298.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spiroxamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938995 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938995 SCANS=5214 41.038399 198074.5625 42.033699 32815.890625 43.0177 14445.379883 43.0541 156311.3125 44.049301 80058.84375 52.9188 12689.610352 55.0541 20422.300781 56.049301 91641.953125 57.069698 29407.009766 58.064899 1382006.5 59.068298 20125.869141 67.0541 17719.25 70.065002 14614.049805 72.080597 1651256.625 73.0839 33315.960938 84.080597 120819.117188 86.096199 52154.03125 98.096298 23409.140625 100.1119 2624484.5 101.115303 79368.203125 102.091202 96675.476562 126.127602 14610.490234 142.987198 20316.800781 144.138306 160181.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013938996 PEPMASS=298.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spiroxamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 INCHI=InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 INCHIAUX=PUYXTUJWRLOUCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938996 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938996 SCANS=5215 53.002102 1059.180054 53.013302 1277.469971 55.0541 13187.230469 56.049301 51630.46875 57.033298 923.23999 57.057301 1456.22998 57.069698 20685.259766 58.062199 543.109985 58.064899 713516.75 59.049 4549.930176 59.068298 9588.519531 65.038498 613.969971 67.0541 9645.519531 68.049202 325.179993 69.069801 2779.02002 70.065002 13478.959961 72.080597 970431.5625 73.077698 406.140015 73.0839 18528.070312 74.059998 3617.870117 79.054001 2445.290039 81.069702 7448.319824 82.065102 1443.300049 83.085403 9519.799805 83.3787 326.149994 84.075302 967.799988 84.080597 96722.90625 86.091003 905.880005 86.096199 40631.28125 91.053703 611.140015 95.085403 2877.639893 98.096298 15177.69043 99.862801 1193.069946 100.1119 3198305.75 100.362503 1319.48999 100.686096 325.390015 101.1091 3474.860107 101.115303 94942.773438 102.091202 125022.570312 103.094398 615.400024 114.128098 406.959991 116.106903 9421.379883 126.127701 47947.21875 127.131302 355.279999 128.143494 1631.079956 141.993607 459.149994 142.987305 4320.689941 143.708099 337.070007 144.138306 1477688.125 145.141602 58073.070312 147.640701 388.200012 147.663406 13739.419922 147.671799 24890.849609 147.678604 14080.070312 147.695999 24957.449219 147.704407 21717.230469 147.712296 8765.349609 147.733505 443.179993 147.739502 573.450012 160.133301 1844.040039 168.001297 1406.969971 169.998093 6861.600098 195.995895 991.289978 196.999802 845.929993 197.993195 6858.0 298.661102 331.309998 END IONS BEGIN IONS TITLE=CCMSLIB00013938997 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Silthiofam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(C(=O)NCC=C)=C(S1)[Si](C)(C)C INCHI=InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15) INCHIAUX=MXMXHPPIGKYTAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938997 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938997 SCANS=5216 91.0569 93703.25 93.036201 26771.109375 139.020798 397241.625 178.068207 27763.359375 252.087097 277764.40625 253.089203 22924.880859 268.118408 715693.25 269.120605 62748.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013938998 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Silthiofam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(C(=O)NCC=C)=C(S1)[Si](C)(C)C INCHI=InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15) INCHIAUX=MXMXHPPIGKYTAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938998 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938998 SCANS=5217 41.038399 10555.870117 73.0466 307436.34375 75.025902 60235.300781 91.057198 312337.875 93.0364 47633.519531 119.085297 10170.860352 139.021103 783560.1875 140.024307 25179.75 151.057602 16130.950195 178.068497 35759.308594 197.045105 43393.710938 210.040298 14254.009766 212.056 17780.199219 252.087494 78175.039062 268.118896 91611.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013938999 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Silthiofam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(C(=O)NCC=C)=C(S1)[Si](C)(C)C INCHI=InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15) INCHIAUX=MXMXHPPIGKYTAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013938999 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013938999 SCANS=5218 41.038399 20903.460938 52.9179 10318.490234 61.010201 21666.519531 62.989399 10927.700195 73.0466 431608.0 75.025803 51041.300781 79.020798 13281.030273 91.057098 431328.34375 93.0364 41497.53125 111.0261 34906.691406 139.021103 534907.375 140.024307 14322.150391 151.057602 9574.05957 197.045105 43426.621094 210.040405 17863.490234 212.056107 32754.080078 214.035706 12919.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013939000 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Silthiofam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(C(=O)NCC=C)=C(S1)[Si](C)(C)C INCHI=InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15) INCHIAUX=MXMXHPPIGKYTAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939000 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939000 SCANS=5219 41.038399 18930.970703 46.994598 14414.040039 58.994801 31532.5 61.010201 49205.238281 62.989498 30999.019531 73.0466 414442.125 75.025902 38889.589844 79.020798 28387.220703 91.057198 414774.625 93.036499 33061.328125 111.0261 82286.617188 139.021194 278836.5625 197.045197 20087.019531 212.056107 19606.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939001 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Silthiofam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(C(=O)NCC=C)=C(S1)[Si](C)(C)C INCHI=InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15) INCHIAUX=MXMXHPPIGKYTAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939001 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939001 SCANS=5220 41.038399 16478.210938 42.999699 22807.689453 44.979 23048.990234 45.015301 21294.439453 46.994598 24877.730469 58.994801 63496.160156 61.010201 79274.148438 62.989498 53350.109375 73.0466 332877.0625 75.025803 36558.628906 77.005096 17453.349609 79.020798 50119.839844 81.0 18738.220703 91.057098 321557.90625 93.0364 27795.820312 95.015701 16367.740234 111.0261 74202.101562 139.021103 100378.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013939002 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Silthiofam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(C(=O)NCC=C)=C(S1)[Si](C)(C)C INCHI=InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15) INCHIAUX=MXMXHPPIGKYTAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939002 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939002 SCANS=5221 41.038399 11833.759766 42.999699 35585.5 44.979 39676.589844 45.0154 29108.160156 46.994598 35313.988281 52.9175 7515.609863 52.918301 12942.209961 58.994801 85155.851562 61.010201 115377.078125 62.989498 73305.59375 63.025902 8898.790039 65.038399 12227.889648 67.0541 10990.540039 73.0466 225999.375 75.025902 32074.830078 77.005096 20878.289062 79.020798 68389.3125 81.0 25598.960938 91.057098 219294.984375 93.036499 23216.210938 95.015701 23577.650391 95.049004 14403.179688 96.995102 6077.169922 111.0261 39912.320312 139.021103 28067.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013939003 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Silthiofam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C)C(C(=O)NCC=C)=C(S1)[Si](C)(C)C INCHI=InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15) INCHIAUX=MXMXHPPIGKYTAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939003 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939003 SCANS=5222 45.015301 17948.150391 46.994598 24489.199219 58.994801 54035.761719 61.010201 77627.640625 62.989498 45979.960938 73.0466 154342.265625 75.025902 27094.710938 77.005096 15017.490234 79.020798 44840.351562 81.0 15417.349609 91.057098 256839.34375 93.036499 31073.900391 95.015701 16145.610352 111.0261 33237.460938 139.021103 105604.992188 147.662598 13824.660156 147.672501 23461.660156 147.694702 23236.320312 147.703995 22692.220703 212.056198 9811.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013939004 PEPMASS=465.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflumetofen_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC(=O)C(C#N)(C(=O)C1=CC=CC=C1C(F)(F)F)C1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 INCHIAUX=AWSZRJQNBMEZOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939004 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939004 SCANS=5223 52.917301 14263.129883 52.918201 4007.76001 52.918701 4059.840088 52.919498 8706.950195 173.020798 211652.28125 174.024002 6220.600098 217.046997 39445.179688 249.073593 46341.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013939005 PEPMASS=465.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflumetofen_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC(=O)C(C#N)(C(=O)C1=CC=CC=C1C(F)(F)F)C1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 INCHIAUX=AWSZRJQNBMEZOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939005 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939005 SCANS=5224 52.9188 7109.660156 52.919498 3237.370117 59.049 3153.75 154.675903 4687.200195 173.020798 210223.40625 174.0242 5073.140137 217.047302 11749.139648 END IONS BEGIN IONS TITLE=CCMSLIB00013939006 PEPMASS=465.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflumetofen_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC(=O)C(C#N)(C(=O)C1=CC=CC=C1C(F)(F)F)C1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 INCHIAUX=AWSZRJQNBMEZOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939006 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939006 SCANS=5225 52.916698 9253.120117 52.9188 23452.769531 154.675903 4780.149902 173.020706 195872.734375 174.024399 5301.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013939007 PEPMASS=465.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflumetofen_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC(=O)C(C#N)(C(=O)C1=CC=CC=C1C(F)(F)F)C1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 INCHIAUX=AWSZRJQNBMEZOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939007 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939007 SCANS=5226 52.917 18705.400391 52.919498 16614.560547 145.025696 17648.169922 173.020798 169816.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013939008 PEPMASS=465.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflumetofen_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC(=O)C(C#N)(C(=O)C1=CC=CC=C1C(F)(F)F)C1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 INCHIAUX=AWSZRJQNBMEZOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939008 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939008 SCANS=5227 52.9179 19948.939453 52.919201 6490.310059 145.025894 68720.96875 154.661102 4611.350098 173.020996 112390.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013939009 PEPMASS=465.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyflumetofen_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC(=O)C(C#N)(C(=O)C1=CC=CC=C1C(F)(F)F)C1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 INCHIAUX=AWSZRJQNBMEZOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939009 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939009 SCANS=5228 52.916901 7321.080078 52.917801 11785.009766 52.919201 10044.419922 145.026001 117580.71875 154.661194 3478.120117 173.020905 48954.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013939010 PEPMASS=465.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyflumetofen_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCOC(=O)C(C#N)(C(=O)C1=CC=CC=C1C(F)(F)F)C1=CC=C(C=C1)C(C)(C)C INCHI=InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 INCHIAUX=AWSZRJQNBMEZOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939010 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939010 SCANS=5229 145.026001 85136.296875 147.666504 17324.880859 147.6754 23149.720703 147.678696 5858.370117 147.697006 25114.369141 147.700699 4223.990234 147.706802 16529.529297 173.020905 144854.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013939011 PEPMASS=206.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminopyralid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12) INCHIAUX=NIXXQNOQHKNPEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939011 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939011 SCANS=5230 52.9175 6198.759766 52.918098 1866.819946 52.9188 9154.490234 52.919601 1726.189941 159.042999 4983.97998 161.011002 3740.439941 161.0961 5701.649902 171.564896 1653.829956 177.054794 4838.810059 178.977203 147037.484375 206.972198 436070.875 207.064407 3291.080078 207.975403 4259.819824 END IONS BEGIN IONS TITLE=CCMSLIB00013939012 PEPMASS=206.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminopyralid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12) INCHIAUX=NIXXQNOQHKNPEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939012 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939012 SCANS=5231 52.916698 2049.719971 52.917702 4555.569824 52.919102 5030.779785 91.053802 4299.069824 133.955597 16947.369141 159.043701 4983.839844 160.966599 59875.0 161.010895 21965.839844 178.977203 411398.09375 179.980392 3034.159912 206.972305 101319.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013939013 PEPMASS=206.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminopyralid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12) INCHIAUX=NIXXQNOQHKNPEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939013 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939013 SCANS=5232 52.916801 3627.120117 52.917702 6455.959961 52.918301 1700.869995 52.919201 8884.519531 91.054001 12695.450195 99.994698 2354.610107 103.053902 10597.009766 105.069504 1677.089966 106.944702 12133.089844 115.989304 3871.209961 125.997803 30511.570312 133.955704 140394.015625 151.9664 5997.859863 160.966705 173441.65625 161.011002 14383.139648 178.977295 261425.3125 206.972107 5947.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013939014 PEPMASS=206.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminopyralid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12) INCHIAUX=NIXXQNOQHKNPEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939014 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939014 SCANS=5233 82.944801 21851.740234 91.0541 11133.389648 97.978996 10881.44043 106.944801 59573.910156 125.997803 66529.210938 133.955795 289095.21875 151.966507 10685.290039 160.966797 115859.5625 178.977295 61238.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013939015 PEPMASS=206.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminopyralid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12) INCHIAUX=NIXXQNOQHKNPEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939015 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939015 SCANS=5234 52.917301 12301.730469 82.944702 81844.007812 91.053902 13513.870117 95.049004 8367.549805 97.978996 22052.130859 106.944801 104853.148438 125.997803 66878.382812 133.955795 250342.84375 160.966705 26294.880859 END IONS BEGIN IONS TITLE=CCMSLIB00013939016 PEPMASS=206.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aminopyralid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12) INCHIAUX=NIXXQNOQHKNPEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939016 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939016 SCANS=5235 48.983799 17186.730469 52.9179 14710.879883 52.9193 5667.089844 61.979099 3835.560059 64.018097 3062.159912 65.038498 3027.350098 72.983902 1865.569946 73.978996 11385.570312 82.939598 2285.110107 82.944801 128855.15625 91.0289 13772.389648 91.053902 5714.240234 95.049004 7154.200195 97.978996 33846.359375 106.944801 124933.84375 125.997803 45516.03125 133.955704 129511.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013939017 PEPMASS=206.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Aminopyralid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12) INCHIAUX=NIXXQNOQHKNPEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939017 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939017 SCANS=5236 46.968201 6334.27002 48.983799 13032.419922 61.979 7361.689941 64.017899 13703.110352 71.975998 8848.44043 73.978897 13246.139648 82.944702 80283.460938 91.028999 6591.430176 97.978996 18552.300781 106.944801 88011.03125 115.9897 4362.319824 125.997803 30335.830078 133.955795 118500.3125 147.662903 7892.779785 147.670502 16917.019531 147.677597 16650.980469 147.695801 18449.080078 147.703705 19019.480469 147.710297 7319.509766 151.9664 4341.339844 160.966705 27630.179688 178.977707 12313.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013939018 PEPMASS=191.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clopyralid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC(Cl)=N1 INCHI=InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) INCHIAUX=HUBANNPOLNYSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939018 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939018 SCANS=5237 52.9165 1971.040039 52.917999 5093.22998 52.9189 9686.419922 146.000107 78741.210938 146.059692 1787.939941 163.966293 119079.5 191.961304 380234.9375 192.964798 5854.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939019 PEPMASS=191.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clopyralid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC(Cl)=N1 INCHI=InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) INCHIAUX=HUBANNPOLNYSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939019 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939019 SCANS=5238 127.9897 10226.669922 145.955704 27647.740234 146.000198 193087.21875 163.9664 283839.0 191.961395 74518.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013939020 PEPMASS=191.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Clopyralid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC(Cl)=N1 INCHI=InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) INCHIAUX=HUBANNPOLNYSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939020 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939020 SCANS=5239 61.979 31257.810547 72.983902 2898.25 75.010101 108958.578125 76.018097 5257.569824 83.975899 28331.869141 84.983803 6015.680176 109.978996 155233.125 118.944901 4439.029785 127.9897 19147.769531 145.955902 27617.660156 146.000198 12472.200195 147.658798 7311.790039 147.666504 15175.490234 147.6754 25410.269531 147.696899 24785.429688 147.707108 20205.75 163.966507 22990.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013939021 PEPMASS=191.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clopyralid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC(Cl)=N1 INCHI=InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) INCHIAUX=HUBANNPOLNYSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939021 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939021 SCANS=5240 52.918701 15413.849609 91.0541 4783.75 109.978897 69702.328125 127.989502 18327.289062 145.955704 99392.5 146.000198 154306.984375 163.966293 230480.453125 191.085602 3185.679932 END IONS BEGIN IONS TITLE=CCMSLIB00013939022 PEPMASS=191.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clopyralid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC(Cl)=N1 INCHI=InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) INCHIAUX=HUBANNPOLNYSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939022 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939022 SCANS=5241 52.918499 7869.350098 52.9193 4962.339844 61.979099 7462.029785 84.983803 9834.349609 91.054001 8677.410156 109.979103 214584.96875 127.9897 42436.898438 145.955795 114046.726562 146.000305 62120.171875 163.966507 108382.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939023 PEPMASS=191.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clopyralid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC(Cl)=N1 INCHI=InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) INCHIAUX=HUBANNPOLNYSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939023 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939023 SCANS=5242 52.916901 3137.600098 52.917702 6445.279785 52.9188 11191.299805 61.979 22307.580078 72.983704 6544.779785 75.010101 24795.009766 84.983704 15608.230469 91.0541 12675.629883 95.048698 2257.030029 99.994499 5205.959961 109.978996 310479.75 118.944801 7665.919922 127.989601 40130.96875 145.955795 51179.578125 146.000198 12496.879883 163.966293 23742.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013939024 PEPMASS=191.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clopyralid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC(Cl)=N1 INCHI=InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) INCHIAUX=HUBANNPOLNYSAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939024 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939024 SCANS=5243 52.917801 11880.610352 52.918701 5950.200195 61.979 39484.300781 75.010101 80027.203125 83.975899 12140.400391 84.983803 16612.300781 91.054001 5551.370117 109.978996 292343.65625 118.944901 10944.849609 127.989601 27740.140625 145.955994 10727.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013939025 PEPMASS=378.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrimidifen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCC1=C(C)C(C)=C(OCCN=C2NC=NC(CC)=C2Cl)C=C1 INCHI=InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24) INCHIAUX=ITKAIUGKVKDENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939025 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939025 SCANS=5244 52.916901 9294.610352 52.9184 10810.269531 52.919498 5905.919922 184.063705 61764.890625 378.195801 43593.480469 379.200409 9527.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939026 PEPMASS=378.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrimidifen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCC1=C(C)C(C)=C(OCCN=C2NC=NC(CC)=C2Cl)C=C1 INCHI=InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24) INCHIAUX=ITKAIUGKVKDENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939026 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939026 SCANS=5245 52.916901 5692.580078 52.917999 7206.140137 52.9193 6991.140137 150.102402 8824.519531 154.660706 3349.649902 184.063507 152348.328125 185.066605 5825.169922 240.101303 3172.939941 241.109299 5257.669922 333.15921 3099.409912 378.194092 3491.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013939027 PEPMASS=378.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrimidifen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCC1=C(C)C(C)=C(OCCN=C2NC=NC(CC)=C2Cl)C=C1 INCHI=InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24) INCHIAUX=ITKAIUGKVKDENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939027 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939027 SCANS=5246 52.9179 11034.379883 52.9188 11511.910156 52.919899 1795.329956 149.0952 1686.25 150.102295 37693.011719 154.662796 2366.379883 154.676498 2118.540039 157.039795 16696.359375 157.052597 2103.120117 184.063507 122264.953125 185.066803 4272.740234 240.102097 15538.759766 241.109299 4589.100098 256.133301 3162.409912 END IONS BEGIN IONS TITLE=CCMSLIB00013939028 PEPMASS=378.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrimidifen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCC1=C(C)C(C)=C(OCCN=C2NC=NC(CC)=C2Cl)C=C1 INCHI=InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24) INCHIAUX=ITKAIUGKVKDENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939028 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939028 SCANS=5247 52.917198 9154.69043 52.918499 14521.549805 52.919498 6384.149902 130.029099 3277.77002 150.102402 45852.75 154.660706 2251.98999 157.039902 31194.210938 157.052902 6894.330078 169.039795 3075.310059 184.063507 70460.59375 240.102203 16336.19043 END IONS BEGIN IONS TITLE=CCMSLIB00013939029 PEPMASS=378.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrimidifen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCC1=C(C)C(C)=C(OCCN=C2NC=NC(CC)=C2Cl)C=C1 INCHI=InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24) INCHIAUX=ITKAIUGKVKDENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939029 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939029 SCANS=5248 52.917099 5451.310059 52.918701 7254.970215 115.005699 6261.240234 130.029099 15289.580078 135.079193 3449.669922 142.029007 2027.619995 147.661301 6100.600098 147.670395 13721.5 147.679504 11497.30957 147.693802 6650.109863 147.702194 14388.660156 147.711899 5550.899902 148.086807 1784.400024 150.102493 37274.78125 154.661194 1897.25 157.039902 26765.699219 157.052994 6598.5 169.040405 9468.549805 184.063599 33808.828125 184.0755 1651.189941 240.102203 13753.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013939030 PEPMASS=378.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrimidifen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCC1=C(C)C(C)=C(OCCN=C2NC=NC(CC)=C2Cl)C=C1 INCHI=InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24) INCHIAUX=ITKAIUGKVKDENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939030 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939030 SCANS=5249 52.9165 7151.850098 52.918499 20795.849609 52.9198 2553.379883 95.060204 7147.740234 115.005501 40267.101562 130.029007 39425.640625 135.078995 21170.410156 142.029297 10572.849609 150.102402 58795.890625 157.039795 32661.720703 157.052902 10684.780273 169.039902 27922.640625 184.063705 26707.720703 197.820496 2204.47998 END IONS BEGIN IONS TITLE=CCMSLIB00013939031 PEPMASS=378.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyrimidifen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCC1=C(C)C(C)=C(OCCN=C2NC=NC(CC)=C2Cl)C=C1 INCHI=InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24) INCHIAUX=ITKAIUGKVKDENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939031 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939031 SCANS=5250 52.917301 16851.029297 52.919701 8155.299805 95.060204 5454.390137 115.0056 43236.550781 130.0289 16351.929688 134.071106 11895.179688 135.078995 11343.629883 147.666794 3500.719971 147.677002 3719.649902 147.698898 4239.689941 147.708801 3017.52002 150.102493 61242.351562 157.039993 39411.941406 157.052902 8672.299805 169.039993 14043.450195 184.063705 109769.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013939032 PEPMASS=248.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazoxid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC2=C(C=C1)N=C([N-][N+]2=O)N1C=CN=C1 INCHI=InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H INCHIAUX=IQGKIPDJXCAMSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939032 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939032 SCANS=5251 52.916901 3241.199951 52.9175 5407.589844 52.917999 5996.209961 52.918701 4527.759766 52.9193 4143.930176 68.036797 3085.530029 84.044197 8451.19043 91.054001 19901.339844 92.057404 2376.709961 95.024002 644.679993 113.034203 5590.390137 123.994598 1608.410034 129.065598 20224.789062 130.049805 6276.279785 130.068497 1294.920044 136.075607 955.130005 157.063293 1169.170044 166.004593 1361.310059 248.033203 1679985.875 248.059998 550.309998 249.035797 71686.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013939033 PEPMASS=248.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazoxid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC2=C(C=C1)N=C([N-][N+]2=O)N1C=CN=C1 INCHI=InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H INCHIAUX=IQGKIPDJXCAMSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939033 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939033 SCANS=5252 68.012703 18846.560547 68.036499 72410.046875 84.044098 24036.300781 91.053902 29851.660156 92.057297 8570.240234 94.039703 10191.129883 95.023598 33148.359375 98.999199 17035.179688 110.034599 9997.110352 113.034203 79615.960938 123.994499 33963.328125 125.002197 8974.639648 138.010101 12861.660156 152.997299 13874.580078 157.063095 24653.279297 166.005096 32498.830078 191.024094 13236.19043 203.024094 16559.199219 212.022003 6914.209961 221.022293 10356.610352 248.033203 1162459.875 249.035904 49661.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013939034 PEPMASS=248.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazoxid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC2=C(C=C1)N=C([N-][N+]2=O)N1C=CN=C1 INCHI=InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H INCHIAUX=IQGKIPDJXCAMSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939034 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939034 SCANS=5253 68.012802 71890.523438 68.036598 203878.984375 84.044098 26852.099609 91.054001 36180.191406 94.039703 33270.738281 95.023598 70781.976562 98.999199 51287.21875 110.034599 30651.890625 113.034203 167310.09375 123.994499 113063.359375 125.002296 54097.78125 125.986397 13039.669922 130.0522 15093.870117 138.010193 35524.859375 139.005402 18528.660156 149.997604 36893.949219 152.997299 30967.070312 156.055298 15516.55957 157.063095 37424.808594 166.005096 47358.941406 176.013306 29681.439453 179.995605 16530.369141 191.0242 41592.289062 203.0242 41265.179688 204.019699 18139.429688 212.021896 23304.660156 221.022293 18843.449219 248.033295 362803.75 249.035904 14669.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013939035 PEPMASS=248.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazoxid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC2=C(C=C1)N=C([N-][N+]2=O)N1C=CN=C1 INCHI=InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H INCHIAUX=IQGKIPDJXCAMSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939035 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939035 SCANS=5254 40.018002 10320.049805 41.025799 11110.790039 52.9188 10141.469727 56.012901 10249.629883 67.028801 20781.410156 68.012901 85159.367188 68.036697 224999.21875 72.983704 15390.009766 82.039803 12656.580078 84.044197 19480.550781 90.0336 14365.099609 91.054001 39497.210938 92.057404 10852.410156 94.039703 36568.191406 95.023697 50926.46875 98.999397 52875.121094 103.0289 15356.389648 110.034698 24272.380859 113.034401 127591.140625 115.0289 17320.669922 120.044197 10578.169922 123.994698 152206.90625 125.002502 83566.367188 125.986504 21221.039062 129.044495 11488.740234 130.039795 13604.030273 130.0522 11237.030273 137.002502 27088.089844 138.0103 29221.410156 139.0056 29778.970703 149.997803 134974.015625 152.997498 16226.480469 156.055496 27130.560547 157.063293 15731.980469 164.013702 12435.919922 166.005295 18886.470703 168.055603 18727.259766 176.013504 47373.550781 177.008896 22932.150391 179.995804 13151.570312 191.024399 38947.558594 203.024506 19148.089844 204.019897 17511.730469 212.022095 12594.910156 248.0336 42585.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013939036 PEPMASS=248.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazoxid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC2=C(C=C1)N=C([N-][N+]2=O)N1C=CN=C1 INCHI=InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H INCHIAUX=IQGKIPDJXCAMSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939036 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939036 SCANS=5255 40.018002 15948.349609 41.025799 16888.869141 52.917198 8897.530273 52.9184 9675.400391 56.012901 15705.639648 63.022701 23467.5 67.028801 34164.089844 68.012901 66290.851562 68.036697 196131.265625 72.983704 30303.859375 75.022697 8857.30957 76.017998 12368.120117 81.033302 7072.560059 82.039703 10605.599609 84.044197 11711.990234 88.017998 27735.300781 90.0336 20192.769531 91.054001 38911.878906 92.057404 11045.650391 94.039803 29040.050781 95.023804 24806.380859 96.983704 7219.299805 97.9916 7976.549805 98.999397 35908.308594 99.994698 9150.900391 102.033699 10819.759766 103.0289 21177.990234 103.041496 10093.969727 106.028603 21569.070312 110.034698 12087.730469 111.994598 11933.980469 113.034401 69021.242188 114.010399 8824.280273 114.033699 20643.630859 115.0289 59086.949219 120.044197 9191.049805 122.9869 7231.950195 122.999397 7146.509766 123.994698 141899.890625 125.002502 58774.898438 125.986603 18068.939453 128.002197 14182.419922 129.009995 7876.689941 129.044601 16438.089844 130.039902 12801.669922 133.039505 8044.140137 137.002594 50615.378906 138.010193 14450.339844 139.0056 22411.369141 149.002594 11617.019531 149.997803 161662.0 152.013596 9256.240234 156.055603 29218.410156 163.005707 7329.100098 164.000397 7249.990234 164.013702 9109.990234 168.055603 12918.349609 176.013596 27225.070312 177.008896 38483.078125 190.016693 11208.379883 191.024399 14866.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013939037 PEPMASS=248.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triazoxid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC2=C(C=C1)N=C([N-][N+]2=O)N1C=CN=C1 INCHI=InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H INCHIAUX=IQGKIPDJXCAMSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939037 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939037 SCANS=5256 40.018002 17946.109375 41.025799 23988.699219 48.983799 10819.169922 52.917301 12976.820312 56.012901 15745.44043 63.022701 54242.878906 67.028801 42327.898438 68.012901 40589.808594 68.036697 157255.71875 72.983704 43251.488281 75.022697 22501.740234 76.017998 24874.519531 87.010101 13710.339844 88.017998 80923.992188 90.0336 21249.089844 91.054001 34818.839844 94.039803 21371.810547 95.023804 10867.599609 96.983803 11323.360352 97.9916 11660.44043 98.999397 20949.189453 100.017998 10686.719727 102.033699 16861.869141 103.0289 15165.30957 105.044502 9901.259766 106.028603 32556.880859 111.994698 10497.540039 113.034401 31830.720703 114.033699 38795.339844 115.0289 91223.53125 122.9869 10565.570312 123.994698 128286.007812 125.002502 31262.779297 128.002197 19618.009766 129.044601 17827.580078 130.039795 13122.44043 133.039597 13765.339844 137.002502 50384.210938 139.005707 12618.179688 149.997803 112269.03125 156.055603 16732.099609 177.008804 24704.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013939038 PEPMASS=248.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triazoxid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC2=C(C=C1)N=C([N-][N+]2=O)N1C=CN=C1 INCHI=InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H INCHIAUX=IQGKIPDJXCAMSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939038 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939038 SCANS=5257 48.983799 12726.839844 56.012901 9445.25 61.007099 10519.589844 62.0149 10166.469727 63.022701 72280.5 64.017998 20812.470703 67.028801 34780.921875 68.012901 39628.589844 68.036697 123652.320312 72.983704 42977.019531 75.022697 26908.230469 76.017998 20643.310547 87.010101 15939.839844 88.017998 83223.078125 90.0336 11771.530273 91.054001 23923.019531 94.039803 18526.789062 95.023697 11801.280273 96.983704 9265.919922 98.999397 21922.710938 100.017998 12241.820312 102.0336 10921.919922 103.0289 8344.230469 106.028503 14252.19043 110.034798 8508.110352 113.034401 56300.128906 114.033699 17873.179688 115.0289 34535.011719 123.994698 99660.226562 125.002502 34233.761719 125.986504 8633.839844 128.002304 10512.179688 129.044601 11198.330078 130.039902 10070.129883 137.002594 21582.669922 138.0103 10485.570312 139.005707 13086.0 147.662094 8415.040039 147.669907 23900.080078 147.677399 12691.200195 147.695007 23989.449219 147.704407 22203.980469 149.997803 69484.179688 156.055603 12183.160156 176.013504 17611.300781 177.008896 13136.889648 191.024506 15682.25 203.024506 7355.899902 248.033707 23934.310547 END IONS BEGIN IONS TITLE=CCMSLIB00013939039 PEPMASS=276.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazapic_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1(C)NC(=NC1=O)C1=NC=C(C)C=C1C(O)=O INCHI=InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20) INCHIAUX=PVSGXWMWNRGTKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939039 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939039 SCANS=5258 40.006199 890.01001 40.155201 1388.709961 40.630199 953.48999 40.8279 921.380005 41.038502 315097.21875 41.130402 890.950012 41.1786 745.539978 41.4375 919.549988 41.570801 967.599976 42.033901 9010.049805 42.041901 1706.77002 42.977699 806.5 43.054199 14566.169922 44.0494 13805.370117 44.112499 942.950012 45.169102 769.530029 47.050701 917.820007 47.584599 765.030029 48.932999 837.309998 49.8083 868.27002 50.404099 929.130005 51.953602 918.51001 52.916698 4081.26001 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277.277191 3800.850098 284.162811 829.409973 END IONS BEGIN IONS TITLE=CCMSLIB00013939042 PEPMASS=276.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazapic_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1(C)NC(=NC1=O)C1=NC=C(C)C=C1C(O)=O INCHI=InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20) INCHIAUX=PVSGXWMWNRGTKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939042 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939042 SCANS=5261 40.026402 1377.26001 41.038502 425382.125 41.454399 1362.130005 42.033798 20345.189453 42.041901 2906.76001 42.6506 1305.01001 43.041801 1644.23999 43.054199 13547.969727 43.188202 1086.339966 44.012901 1423.430054 44.0494 23432.230469 44.887699 1272.420044 45.704201 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15928.339844 96.698799 1214.540039 97.064697 28696.109375 97.756401 1398.73999 102.850304 1385.319946 102.9533 1443.22998 104.622398 1336.829956 106.065201 6668.689941 106.772903 1338.72998 107.060303 14504.030273 108.044701 7353.77002 110.059998 291895.0 111.063301 5665.049805 115.641998 1310.619995 117.044701 70537.8125 118.052498 280941.03125 118.061996 2471.350098 118.064499 19208.369141 119.060303 348080.3125 120.044197 5782.75 120.0644 3453.149902 120.069099 2337.459961 121.075996 25707.210938 122.060097 20033.349609 123.3181 1419.670044 124.075699 49378.359375 124.107201 1399.390015 126.181999 1391.780029 130.727707 1382.589966 131.072998 10991.509766 133.076202 3610.370117 135.055298 349718.90625 136.059006 7596.459961 137.047302 4063.219971 137.825302 1264.25 138.054901 139969.8125 139.058105 2237.870117 141.258896 1353.790039 142.320007 1290.51001 143.060593 2128.169922 143.772095 1518.119995 144.080795 24418.910156 145.039597 1800797.375 145.4758 1541.839966 146.043304 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethaboxam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(CC)=C(S1)C(=O)NC(C#N)C1=CC=CS1 INCHI=InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19) INCHIAUX=NQRFDNJEBWAUBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939054 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939054 SCANS=5273 68.049301 118587.148438 112.0214 142581.984375 122.005798 61788.851562 154.055893 206249.34375 155.063705 239540.1875 157.042892 64440.878906 157.079407 55842.761719 170.038193 62750.488281 171.046005 153473.09375 182.050995 139787.9375 183.058594 2646944.75 184.054001 148489.40625 198.069595 162863.171875 199.077393 1025980.75 200.085205 1154983.875 207.064896 108810.890625 210.069595 78471.382812 237.080505 717917.9375 251.067307 121252.890625 294.07309 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SMILES=CCNC1=NC(CC)=C(S1)C(=O)NC(C#N)C1=CC=CS1 INCHI=InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19) INCHIAUX=NQRFDNJEBWAUBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939056 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939056 SCANS=5275 44.049301 45397.949219 44.979198 45110.808594 56.049198 125203.476562 68.049202 1181332.75 71.060097 150037.859375 84.002602 139371.09375 85.010399 532125.9375 88.021301 70685.429688 96.044098 128636.632812 99.013397 196208.90625 100.021301 182840.234375 112.021301 109435.75 114.037003 51385.988281 122.005699 107569.1875 125.016602 46392.25 126.024399 242245.953125 127.032204 212156.234375 128.016296 132527.84375 128.0401 80080.25 129.047897 159189.03125 130.031906 205751.484375 139.032303 104290.09375 141.047897 83858.671875 153.011597 146770.4375 154.019394 80253.78125 154.055893 100695.59375 155.027206 164720.15625 155.063507 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INCHI=InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3 INCHIAUX=ZNRZGJAHNMGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939060 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939060 SCANS=5279 44.979301 20564.160156 52.917301 4695.709961 52.918201 10127.230469 52.9189 13806.969727 52.919601 5862.700195 58.994801 6983.47998 91.054298 17743.640625 93.069801 14944.669922 97.010597 16274.139648 103.054199 12292.799805 104.062202 10640.480469 127.015602 13972.639648 137.041901 104827.210938 151.058395 4640.890137 153.036804 14253.830078 155.052399 64898.019531 168.987 11736.660156 169.068298 30989.369141 215.047394 6052.22998 216.000595 155598.984375 216.054306 6989.890137 217.006195 2768.72998 230.160004 4582.109863 231.023895 6497207.0 231.895294 4556.069824 232.026901 9066.080078 248.026703 45590.089844 249.034393 54609.46875 263.050201 5717229.5 264.053894 7935.870117 264.110809 3753.949951 END IONS BEGIN IONS TITLE=CCMSLIB00013939061 PEPMASS=263.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion oxon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3 INCHIAUX=ZNRZGJAHNMGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939061 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939061 SCANS=5280 44.979198 334892.03125 58.9949 134543.625 91.0541 232251.515625 93.069702 227130.59375 97.010498 317091.25 103.0541 198203.125 104.061897 195070.296875 105.069801 27736.910156 109.010597 37282.910156 121.064796 40413.628906 122.018402 120347.8125 127.015404 138834.34375 135.026306 83757.507812 136.034103 34288.089844 137.041901 565741.625 151.057693 21312.580078 153.036804 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67060.851562 91.054001 624906.875 93.069702 372629.53125 95.048897 101609.53125 97.010399 767286.1875 103.054001 349099.34375 104.061798 399462.0625 105.069702 56346.949219 109.010498 79508.03125 109.064598 69231.070312 121.010498 56201.210938 121.064598 55368.460938 122.018303 436067.5625 127.015297 245333.984375 135.026093 152818.5 136.033997 59561.691406 137.041794 278512.125 138.013199 42563.308594 153.036697 199585.5 154.044601 155894.90625 155.052399 46849.761719 168.987106 153758.984375 183.020493 41958.71875 185.989807 287826.3125 200.977005 40550.0 216.000504 1781576.625 217.008194 55442.921875 231.024002 344707.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013939063 PEPMASS=263.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion oxon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3 INCHIAUX=ZNRZGJAHNMGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939063 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939063 SCANS=5282 44.979099 846888.25 53.0383 48503.148438 58.994801 243117.78125 65.0383 64620.46875 70.994698 34687.089844 77.0383 118144.453125 78.046097 250479.875 78.994102 43657.710938 79.053902 42658.710938 89.0383 36216.539062 91.054001 881856.625 93.069603 235142.296875 95.048897 308853.5625 97.010399 880614.0 103.054001 321232.46875 104.061798 313150.4375 105.044502 72844.460938 105.069603 60854.828125 107.048897 55831.941406 109.010399 83158.703125 109.064499 68531.820312 110.018204 133206.390625 121.010399 251167.90625 121.064499 54643.871094 122.018204 561350.8125 125.041702 31954.160156 127.015198 236740.625 135.026093 137984.046875 136.033905 36826.570312 137.041702 48686.050781 138.013199 102137.398438 139.020996 114153.5 153.009796 108224.828125 153.036697 77272.9375 154.044495 102890.46875 168.987 94951.890625 183.020401 54782.78125 185.9897 559640.0 200.976898 84699.398438 216.000397 506771.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013939064 PEPMASS=263.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion oxon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3 INCHIAUX=ZNRZGJAHNMGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939064 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939064 SCANS=5283 44.979198 890831.125 51.0228 35268.078125 53.038399 85674.492188 58.994801 227756.265625 65.038399 179715.734375 66.046204 54159.210938 70.994797 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NAME=Fenthion oxon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(C)=C(SC)C=C1 INCHI=InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3 INCHIAUX=ZNRZGJAHNMGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939065 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939065 SCANS=5284 44.979099 903759.1875 44.981499 37223.179688 51.022701 92341.570312 53.0383 121898.21875 58.994701 207798.671875 65.0383 311759.5 66.046097 120859.726562 70.994698 31791.169922 77.0383 290476.40625 78.046097 637689.8125 78.994003 40484.441406 79.053902 57800.539062 89.0383 61578.28125 91.053902 750537.25 93.069603 33205.039062 95.048798 627604.8125 97.010399 554959.5625 103.054001 264948.71875 104.061798 61448.089844 105.044502 143365.15625 107.048897 59385.359375 109.010399 94158.09375 110.018204 198609.65625 111.0261 58205.820312 112.999603 34371.269531 121.010399 733688.75 122.018204 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45744.019531 91.0541 615105.0 93.069801 127004.882812 95.049004 448270.96875 97.010498 552654.125 103.0541 238638.796875 104.061996 166148.734375 105.044601 105989.890625 107.049103 42961.300781 109.010597 80663.867188 110.018402 108925.140625 121.010597 442401.34375 122.018402 289873.9375 127.015404 129724.117188 135.026306 80587.96875 137.042007 43428.851562 139.021194 72643.046875 153.009995 56698.859375 153.036896 50091.671875 154.044693 53856.828125 168.987198 64074.921875 185.989899 234174.875 200.977097 40203.058594 216.000595 502684.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013939067 PEPMASS=489.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridalyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1 INCHI=InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2 INCHIAUX=AEHJMNVBLRLZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939067 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939067 SCANS=5286 52.917301 17543.369141 52.919201 5965.470215 52.919998 5838.870117 108.960197 114725.226562 154.677399 4075.449951 164.031494 16548.5 183.020401 83300.15625 204.062698 38657.699219 326.950714 9254.19043 489.974792 15308.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013939068 PEPMASS=489.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridalyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1 INCHI=InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2 INCHIAUX=AEHJMNVBLRLZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939068 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939068 SCANS=5287 52.917 5527.25 52.9179 10002.0 52.919601 8406.719727 86.0961 2540.419922 108.960197 311376.15625 109.1007 11641.589844 123.080101 2687.02002 123.116501 4280.399902 154.661896 2968.590088 164.031296 53593.878906 183.020294 48455.589844 204.062607 35598.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013939069 PEPMASS=489.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridalyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1 INCHI=InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2 INCHIAUX=AEHJMNVBLRLZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939069 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939069 SCANS=5288 52.916901 7994.540039 52.9179 12517.480469 52.918499 3389.5 52.919701 11820.870117 69.069504 5324.549805 82.944504 5269.910156 95.084999 3714.72998 108.960197 321658.9375 109.100899 6482.799805 154.662003 4489.379883 164.031296 65300.890625 183.020203 15752.25 204.062698 16335.719727 END IONS BEGIN IONS TITLE=CCMSLIB00013939070 PEPMASS=489.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridalyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1 INCHI=InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2 INCHIAUX=AEHJMNVBLRLZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939070 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939070 SCANS=5289 52.917198 6051.220215 52.918201 14299.94043 52.919201 9732.360352 52.919998 4755.779785 55.053902 7591.140137 69.069603 8797.700195 72.983704 7352.069824 82.944603 12666.360352 95.085098 9479.530273 108.952698 3429.189941 108.960197 303827.4375 109.100899 6476.390137 148.036407 10086.730469 154.661896 5046.319824 164.031403 78911.257812 183.020493 3267.610107 END IONS BEGIN IONS TITLE=CCMSLIB00013939071 PEPMASS=489.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridalyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1 INCHI=InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2 INCHIAUX=AEHJMNVBLRLZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939071 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939071 SCANS=5290 48.9837 2325.050049 52.917 8285.259766 52.917999 13975.769531 52.9193 8655.799805 52.920101 5291.339844 55.053902 4675.689941 67.053902 3719.169922 69.069504 3781.780029 72.983498 17095.800781 81.069504 2364.820068 82.944504 27507.009766 95.085197 5669.669922 108.960197 244312.703125 148.036499 11395.259766 154.677505 4328.689941 164.031403 79875.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013939072 PEPMASS=489.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyridalyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1 INCHI=InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2 INCHIAUX=AEHJMNVBLRLZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939072 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939072 SCANS=5291 48.9837 5601.149902 52.9179 9671.019531 52.9188 14827.860352 55.053902 6265.649902 72.983597 34937.820312 82.944504 47056.171875 108.960197 187596.296875 148.036499 6535.220215 164.031204 73827.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013939073 PEPMASS=489.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyridalyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1 INCHI=InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2 INCHIAUX=AEHJMNVBLRLZKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939073 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939073 SCANS=5292 69.069603 4728.890137 72.983498 25525.109375 82.944603 40721.609375 95.085197 6206.049805 108.960197 290376.28125 146.020996 4523.470215 147.664505 12279.950195 147.672394 16283.719727 147.677399 11829.860352 147.6828 25856.220703 147.688293 24465.359375 147.696106 30504.890625 147.706406 24731.210938 148.036301 9260.709961 164.031296 83183.070312 183.020096 12329.339844 204.062897 12541.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013939074 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion oxon sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3 INCHIAUX=VUTHWSUXEOILTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939074 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939074 SCANS=5293 52.917198 12774.799805 52.917999 12447.419922 52.9193 4536.109863 52.919899 11232.980469 103.038597 7677.490234 104.061897 96831.851562 118.077797 3398.100098 121.064697 41624.371094 123.044296 4618.740234 127.015503 15028.620117 201.0578 19216.380859 216.054794 159641.375 217.062302 1803790.5 231.078094 60995.050781 233.003098 26089.330078 263.013794 27849.929688 281.024109 25535.970703 293.792603 4884.47998 295.039886 5870414.0 296.044098 26347.859375 296.296295 5315.149902 END IONS BEGIN IONS TITLE=CCMSLIB00013939075 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion oxon sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3 INCHIAUX=VUTHWSUXEOILTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939075 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939075 SCANS=5294 78.046303 51520.609375 78.984703 53885.351562 79.0541 16045.0 91.054199 89601.203125 93.069702 57658.25 95.997002 33199.558594 103.0541 29940.070312 104.061897 1398778.5 105.069801 148548.890625 107.049103 19517.330078 109.064697 41169.089844 117.069901 26750.369141 118.077599 76207.71875 121.064697 525291.1875 122.072502 64020.179688 123.043999 45125.328125 123.080299 38625.578125 127.015404 255205.625 139.021194 39132.761719 141.031097 33196.339844 184.028503 21479.960938 185.036194 33400.140625 201.031693 23471.169922 201.057999 113915.09375 203.046799 17121.849609 215.046997 21262.179688 216.054794 365168.46875 217.0625 3719946.25 231.078201 140464.5 233.003296 33304.410156 263.014008 22566.060547 281.024506 93063.609375 295.040192 541791.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013939076 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion oxon sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3 INCHIAUX=VUTHWSUXEOILTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939076 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939076 SCANS=5295 65.0382 68751.898438 78.045998 441661.1875 78.984497 85491.15625 79.053902 98513.71875 90.045998 76886.179688 91.053902 689650.5 93.069504 337709.375 95.048798 58875.5 95.996696 77275.859375 103.053902 257616.859375 104.061699 1965695.25 105.069504 339506.46875 107.048798 107641.03125 108.056702 43420.171875 109.064499 198998.90625 112.999496 44814.820312 117.069603 60866.851562 119.060097 54627.628906 121.064499 524553.0 122.072304 122774.882812 123.0438 80177.8125 123.080101 102922.632812 127.015198 944891.625 141.030899 75478.40625 185.036102 95368.1875 201.057999 58212.710938 203.046799 50032.75 216.054794 100762.539062 217.0625 1166056.875 281.024811 43831.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013939077 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenthion oxon sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3 INCHIAUX=VUTHWSUXEOILTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939077 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939077 SCANS=5296 65.0382 211043.765625 77.0382 70154.757812 78.045998 983446.5 78.984497 53945.28125 78.994003 112511.5625 79.053902 158445.6875 89.0382 106168.507812 90.046097 181945.640625 91.053902 1169245.75 93.069504 429007.90625 94.040901 40621.941406 95.048798 180462.875 95.996696 51832.03125 103.053902 644027.0625 104.061699 983404.0 105.044403 39563.089844 105.069504 175472.59375 107.048798 190647.34375 108.056602 89561.34375 109.064499 145469.453125 112.999496 66661.773438 117.069603 49995.378906 119.060097 40730.230469 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USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939079 SCANS=5298 43.017601 46417.109375 51.022598 93477.90625 63.022598 58178.988281 64.978302 39948.160156 65.0382 509019.09375 66.045998 49662.789062 77.0382 209710.953125 78.045998 963576.625 78.993896 185700.953125 79.053802 143385.515625 89.0382 500933.0625 90.045998 130399.8125 91.053802 764925.9375 93.069504 117311.742188 95.048698 556731.375 97.010399 40962.050781 103.053802 795489.3125 104.061699 70666.210938 105.044403 137838.078125 107.048798 201222.015625 108.056602 51161.109375 112.999397 92691.351562 121.0644 52703.761719 127.015099 478617.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013939080 PEPMASS=295.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenthion oxon sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3 INCHIAUX=VUTHWSUXEOILTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939080 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939080 SCANS=5299 51.022598 106859.1875 63.022598 87034.929688 65.0382 292139.03125 77.0382 199273.953125 78.045998 702587.9375 78.993896 99656.953125 79.053802 116423.671875 89.0382 329155.65625 90.045998 105180.671875 91.053802 708452.5625 93.069504 210204.0625 95.048698 360372.5 103.053902 501156.75 104.061699 639266.875 105.044403 89282.523438 105.069504 115581.757812 107.048798 157478.5625 108.056602 49677.449219 109.064499 87229.929688 112.999496 63364.628906 121.064499 174125.84375 122.072304 43930.988281 127.015198 664271.3125 217.0625 254491.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013939081 PEPMASS=594.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afidopyropen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1 INCHI=InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=LRZWFURXIMFONG-HRSIRGMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939081 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939081 SCANS=5300 52.917 10223.650391 52.918701 21704.490234 52.919998 8296.80957 154.661301 4314.879883 154.679001 1897.119995 594.271423 82024.1875 595.271912 3993.600098 END IONS BEGIN IONS TITLE=CCMSLIB00013939082 PEPMASS=594.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afidopyropen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1 INCHI=InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=LRZWFURXIMFONG-HRSIRGMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939082 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939082 SCANS=5301 69.033096 15053.05957 119.085098 6717.560059 122.059601 7516.319824 145.100998 6864.459961 148.039001 36229.648438 185.132095 15403.429688 187.148193 8235.169922 190.049606 11134.349609 202.049698 110247.78125 202.134903 6693.740234 203.142899 25007.669922 218.044495 10425.719727 239.143005 18867.810547 265.122589 8073.100098 386.1763 6522.169922 594.271484 23627.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013939083 PEPMASS=594.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afidopyropen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1 INCHI=InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=LRZWFURXIMFONG-HRSIRGMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939083 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939083 SCANS=5302 52.918201 17158.859375 69.033096 84992.710938 106.028397 59486.671875 107.085297 13382.339844 119.085098 18128.089844 122.059601 36509.21875 133.100906 13162.929688 145.100906 16690.300781 148.039001 225085.390625 160.038895 13823.400391 161.095901 18736.189453 185.132294 19478.769531 190.049698 18348.5 202.049805 208264.28125 203.142899 22937.550781 239.143295 20136.419922 265.122589 23999.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013939084 PEPMASS=594.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afidopyropen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1 INCHI=InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=LRZWFURXIMFONG-HRSIRGMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939084 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939084 SCANS=5303 52.918201 16503.330078 52.919701 12518.519531 69.033096 81477.273438 78.033401 13835.759766 105.069397 12608.410156 106.028297 122150.140625 119.085098 16300.469727 122.059601 42488.300781 133.1008 13446.419922 145.1008 13909.480469 148.038895 347769.9375 160.038895 26753.800781 161.095596 13332.900391 178.0495 13138.219727 190.049606 11277.660156 202.049606 84276.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013939085 PEPMASS=594.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afidopyropen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1 INCHI=InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=LRZWFURXIMFONG-HRSIRGMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939085 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939085 SCANS=5304 41.0383 11072.830078 52.9175 18052.160156 52.919998 11161.080078 69.033096 52210.140625 78.033401 29944.039062 80.049004 19952.320312 91.053902 14082.700195 92.049004 15331.200195 96.043999 11900.860352 104.049004 25515.259766 105.069397 16606.490234 106.028297 133515.34375 119.085098 14911.120117 120.043999 24090.099609 122.059601 31758.439453 143.085098 10224.599609 148.038895 329028.71875 160.039001 12648.290039 202.049805 19194.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013939086 PEPMASS=594.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afidopyropen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1 INCHI=InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=LRZWFURXIMFONG-HRSIRGMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939086 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939086 SCANS=5305 41.0383 10935.55957 52.917801 15070.69043 52.918999 14706.410156 65.0382 12148.629883 69.033096 39114.28125 78.033401 45727.890625 80.049004 38770.75 91.053802 22687.839844 92.049004 32595.400391 96.0439 22915.140625 104.049004 42725.609375 105.069504 17603.560547 106.028297 97976.703125 119.085197 9790.209961 120.043999 35427.691406 122.059601 23088.380859 128.061493 11706.389648 130.028305 11275.290039 148.038895 242006.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013939087 PEPMASS=594.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Afidopyropen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](O)[C@@]3(C)OC4=C([C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(=O)C1CC1)[C@@]2(C)COC(=O)C1CC1)C(=O)OC(=C4)C1=CN=CC=C1 INCHI=InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=LRZWFURXIMFONG-HRSIRGMGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939087 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939087 SCANS=5306 69.033203 59278.929688 78.0336 31853.460938 104.049301 23758.769531 106.028503 115938.867188 122.059799 44654.78125 147.686401 38778.101562 148.039093 338014.78125 202.049698 181624.921875 239.143005 24920.439453 265.122589 26429.289062 594.269897 296542.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939088 PEPMASS=334.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorphic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C(O)=O INCHI=InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+ INCHIAUX=OZMMLYFAEKBWEE-MQVJKMGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939088 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939088 SCANS=5307 52.917599 4934.129883 52.918301 19736.289062 52.919399 14458.200195 98.0961 7195.990234 116.106598 19213.919922 130.122101 21826.980469 154.675705 5862.439941 173.132095 9832.269531 177.090805 14138.549805 332.733398 9244.870117 334.23761 12108117.0 335.240601 50942.140625 335.758911 12819.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939089 PEPMASS=334.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorphic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C(O)=O INCHI=InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+ INCHIAUX=OZMMLYFAEKBWEE-MQVJKMGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939089 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939089 SCANS=5308 41.038601 704.119995 42.033798 675.73999 44.384701 601.5 49.6381 674.73999 52.917 4556.950195 52.917702 8569.910156 52.918701 4517.129883 52.9193 1820.439941 52.9198 3426.120117 52.9203 2741.76001 52.920799 1844.060059 56.0494 1446.319946 56.201599 803.059998 58.065102 3599.300049 59.049099 9072.360352 61.4464 760.650024 70.065102 4807.589844 71.833397 749.719971 72.080597 32083.740234 80.688797 563.450012 81.069702 1144.26001 84.449402 834.359985 84.947701 806.48999 86.096397 5382.02002 87.043999 6135.529785 88.0756 5955.049805 91.0541 54972.339844 98.096298 307621.40625 98.767799 597.880005 100.112198 1094.199951 102.091301 12033.030273 105.069801 15700.160156 105.585403 767.969971 107.049103 66903.070312 107.931801 779.080017 112.112 51970.96875 112.119698 677.72998 114.091202 10663.650391 116.098701 800.570007 116.106903 820243.3125 117.070396 881.710022 119.085602 10436.049805 128.106903 20437.470703 130.122498 977018.75 131.085602 12986.830078 133.101105 73905.476562 144.137604 1312.040039 149.096298 2934.790039 154.663193 850.450012 154.677704 567.97998 159.0802 1088.920044 161.095596 1587.339966 173.132401 426188.75 177.091003 637904.0625 191.106598 26884.810547 205.554703 569.330017 207.064896 7024.830078 219.138 88294.867188 228.236298 722.299988 237.002106 571.01001 239.882904 852.940002 257.442413 732.159973 276.196411 8800.0 288.2323 40310.960938 292.189514 3200.300049 300.371185 769.0 316.2276 19049.820312 319.215302 752.580017 332.728485 6028.600098 334.237793 5594714.0 335.241089 30372.970703 335.758209 5189.899902 END IONS BEGIN IONS TITLE=CCMSLIB00013939090 PEPMASS=334.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorphic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C(O)=O INCHI=InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+ INCHIAUX=OZMMLYFAEKBWEE-MQVJKMGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939090 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939090 SCANS=5309 59.049099 107930.09375 70.065002 110090.070312 72.080704 196017.265625 91.054199 537725.75 98.096397 2150512.0 102.091301 119739.640625 105.069901 500781.15625 107.049103 1306415.75 112.112099 168794.203125 116.106903 1821275.75 130.122604 2230234.75 131.085495 279332.5 133.101196 905488.4375 173.132507 1548992.125 177.091095 2525452.0 191.106705 130324.367188 334.237915 910484.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013939091 PEPMASS=334.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorphic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C(O)=O INCHI=InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+ INCHIAUX=OZMMLYFAEKBWEE-MQVJKMGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939091 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939091 SCANS=5310 41.0383 108887.789062 55.053902 109208.101562 56.049198 125912.046875 58.0648 85318.476562 59.048801 210909.0625 70.064796 214472.96875 72.080399 151179.046875 91.053902 1055870.5 98.0961 1791312.625 102.091003 114171.3125 105.069603 1754338.5 107.048897 2827723.25 116.106796 473679.6875 117.069702 145218.34375 119.085297 101849.421875 130.122498 528890.375 131.085403 921601.75 132.093201 203422.546875 133.100998 1108421.125 145.101105 201128.859375 173.132507 821919.0625 177.091095 807343.875 END IONS BEGIN IONS TITLE=CCMSLIB00013939092 PEPMASS=334.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorphic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C(O)=O INCHI=InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+ INCHIAUX=OZMMLYFAEKBWEE-MQVJKMGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939092 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939092 SCANS=5311 41.0383 284652.5625 55.053902 268072.5 56.049198 261892.9375 58.0648 154365.015625 59.048801 425346.46875 70.064796 363196.03125 79.053902 385734.8125 91.053902 2720814.5 93.069603 193057.90625 98.0961 1395600.75 103.054001 192344.265625 105.069603 3951067.5 107.048897 5406298.5 115.054001 160447.84375 117.069702 965775.6875 118.077499 266999.46875 131.085403 2000301.25 132.093201 645635.25 133.100998 735757.3125 145.101105 381361.90625 173.132507 337895.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013939093 PEPMASS=334.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropimorphic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C(O)=O INCHI=InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+ INCHIAUX=OZMMLYFAEKBWEE-MQVJKMGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939093 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939093 SCANS=5312 41.0383 400270.28125 42.0336 167927.65625 55.053902 302187.875 56.049099 238035.109375 58.0648 151336.515625 59.048801 436261.375 65.0382 170259.78125 70.064697 291355.78125 77.0382 312717.78125 79.053802 926717.0625 91.053802 4003659.75 93.069504 199128.015625 95.048698 606650.375 98.096001 566245.25 103.053802 548466.875 104.061699 142679.171875 105.044296 144604.359375 105.069504 3672357.75 107.048698 5683493.5 115.053902 484879.25 116.061699 363968.25 117.069504 2589209.25 118.077301 376274.6875 129.069504 218101.625 131.085205 1764858.0 132.093002 575444.5 133.1008 184882.46875 145.1008 232775.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013939094 PEPMASS=334.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenpropimorphic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C(O)=O INCHI=InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+ INCHIAUX=OZMMLYFAEKBWEE-MQVJKMGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939094 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939094 SCANS=5313 59.048901 360131.0 65.038399 306375.25 70.064903 287395.9375 77.0383 694683.625 79.054001 724970.8125 91.054001 3788099.5 95.048897 744370.625 98.096199 2002904.875 103.054001 453474.8125 105.069702 2992713.75 107.049004 5097993.0 115.0541 965787.625 116.061897 337836.875 116.106796 977133.875 117.069702 2181804.5 130.122498 1182338.5 131.085403 1538958.625 132.093201 415457.5 133.100998 1013277.8125 145.101105 265860.34375 173.132401 1112544.5 177.090897 1521118.625 334.238007 789871.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013939095 PEPMASS=293.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)=O INCHI=InChI=1S/C11H17O5PS/c1-4-14-17(12,15-5-2)16-10-6-8-11(9-7-10)18(3)13/h6-9H,4-5H2,1-3H3 INCHIAUX=GNTVZNNILZKEIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939095 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939095 SCANS=5314 41.134701 2026.650024 45.687599 619.359985 52.917301 8253.110352 52.918201 6420.370117 52.9188 11340.540039 52.9198 7804.450195 74.606697 748.539978 80.219299 557.119995 80.974503 632.72998 85.263603 1777.719971 89.205299 2169.060059 94.042397 825.090027 104.061996 1821.099976 139.022507 2660.47998 140.030197 6976.169922 141.002899 1494.22998 154.662994 3312.679932 156.025101 2526.169922 157.031693 89714.367188 174.007904 1828.939941 175.015396 27936.910156 185.063004 16624.839844 202.038696 2226.659912 203.0466 35083.21875 203.485901 1776.48999 218.988602 6685.399902 219.995193 41008.75 221.004105 7628.569824 221.974792 23537.839844 229.905197 806.73999 230.070007 3228.370117 231.077194 2344.98999 236.094193 2205.169922 236.998093 3041794.0 237.907196 2396.469971 238.003403 2152.899902 239.675705 1916.040039 248.026703 122787.148438 250.005798 17053.169922 263.962494 4817.439941 265.02951 5516235.0 265.061096 622.429993 266.03299 12772.400391 266.103607 5736.879883 268.332794 563.780029 276.058289 2747.77002 278.037415 45529.289062 282.8284 577.159973 291.818207 1974.800049 293.060791 2991425.0 293.096405 1013.859985 294.062897 6289.390137 294.311188 2298.719971 END IONS BEGIN IONS TITLE=CCMSLIB00013939096 PEPMASS=293.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)=O INCHI=InChI=1S/C11H17O5PS/c1-4-14-17(12,15-5-2)16-10-6-8-11(9-7-10)18(3)13/h6-9H,4-5H2,1-3H3 INCHIAUX=GNTVZNNILZKEIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939096 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939096 SCANS=5315 157.031799 1341028.875 174.007706 101654.109375 175.015594 395349.03125 219.995605 490157.59375 221.974792 452538.8125 236.998306 5815359.0 248.026901 116333.671875 250.006195 57407.089844 265.029694 692886.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939097 PEPMASS=293.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)=O INCHI=InChI=1S/C11H17O5PS/c1-4-14-17(12,15-5-2)16-10-6-8-11(9-7-10)18(3)13/h6-9H,4-5H2,1-3H3 INCHIAUX=GNTVZNNILZKEIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939097 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939097 SCANS=5316 94.041199 351538.0625 95.049004 85626.523438 96.002701 98505.75 104.061897 71069.492188 140.029007 819308.5625 142.008301 189327.71875 157.031799 2571805.25 174.007706 970734.4375 175.015503 622271.8125 218.987595 117855.039062 219.995499 1407401.375 221.974701 1037010.5 236.998199 2477893.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939098 PEPMASS=293.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)=O INCHI=InChI=1S/C11H17O5PS/c1-4-14-17(12,15-5-2)16-10-6-8-11(9-7-10)18(3)13/h6-9H,4-5H2,1-3H3 INCHIAUX=GNTVZNNILZKEIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939098 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939098 SCANS=5317 94.041298 1679970.625 95.049103 215508.734375 96.0028 228033.546875 98.9842 124144.257812 109.004997 107899.25 123.997803 85596.0 125.005699 186251.84375 139.021393 197636.5625 140.029205 2541297.75 142.008408 672409.0625 157.031906 1183821.375 174.007797 1596899.375 175.015594 216197.75 219.995605 1080244.125 221.974899 540242.3125 236.998398 627062.875 END IONS BEGIN IONS TITLE=CCMSLIB00013939099 PEPMASS=293.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)=O INCHI=InChI=1S/C11H17O5PS/c1-4-14-17(12,15-5-2)16-10-6-8-11(9-7-10)18(3)13/h6-9H,4-5H2,1-3H3 INCHIAUX=GNTVZNNILZKEIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939099 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939099 SCANS=5318 69.987 71134.296875 77.038399 73173.046875 94.0411 3158189.25 95.048897 206325.3125 96.002602 288048.1875 98.984001 227551.0 109.0047 111536.671875 123.997597 74411.140625 125.005402 899934.625 139.021103 492070.59375 140.0289 2435775.75 141.000397 139092.890625 142.008102 645669.3125 157.031693 232772.046875 174.007599 697451.0 219.995407 366154.34375 221.974701 163299.6875 236.998199 87317.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013939100 PEPMASS=293.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)=O INCHI=InChI=1S/C11H17O5PS/c1-4-14-17(12,15-5-2)16-10-6-8-11(9-7-10)18(3)13/h6-9H,4-5H2,1-3H3 INCHIAUX=GNTVZNNILZKEIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939100 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939100 SCANS=5319 44.979099 21221.730469 51.022701 22365.669922 62.989601 27310.660156 64.978401 16307.049805 65.0383 48362.96875 66.046097 134969.703125 67.053902 18059.919922 69.986801 140511.484375 77.0382 59996.5 78.046097 36255.351562 81.033096 58658.410156 91.053902 17373.939453 94.040901 3178031.25 94.994598 81445.859375 95.048798 140032.203125 96.002502 221763.734375 97.0103 94535.109375 98.983803 285223.6875 100.006897 28463.039062 103.053902 24824.689453 105.044502 33348.898438 107.048798 47388.230469 109.004601 80008.976562 109.028099 27691.160156 111.026001 94355.648438 113.005203 27515.560547 123.997498 37192.101562 125.005302 1626142.125 139.020996 460492.65625 139.992493 17513.660156 140.028793 1147620.125 141.000198 157225.984375 142.007996 271067.4375 155.996796 33064.128906 157.031494 29131.369141 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Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C11H17O5PS2/c1-4-14-17(18,15-5-2)16-10-6-8-11(9-7-10)19(3,12)13/h6-9H,4-5H2,1-3H3 INCHIAUX=VTFZEBCYVXMEBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939103 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939103 SCANS=5322 78.984703 103476.289062 94.041298 68836.5 94.9618 69707.273438 95.049004 77331.03125 114.961197 53244.960938 173.026596 794271.125 175.015396 210276.84375 188.977005 57834.921875 189.003799 178980.53125 189.984802 133430.765625 190.992599 1232787.125 205.008301 136448.578125 250.959595 96882.492188 252.992996 79339.132812 268.970215 1742442.875 END IONS BEGIN IONS TITLE=CCMSLIB00013939104 PEPMASS=325.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C11H17O5PS2/c1-4-14-17(18,15-5-2)16-10-6-8-11(9-7-10)19(3,12)13/h6-9H,4-5H2,1-3H3 INCHIAUX=VTFZEBCYVXMEBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939104 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939104 SCANS=5323 49.010502 29325.720703 77.038696 21839.740234 78.984703 469412.625 94.041199 684976.75 94.961899 138882.328125 95.049004 307902.8125 96.950699 19922.449219 109.010597 238383.125 110.018402 292816.84375 111.026199 173455.34375 114.961197 145980.84375 125.005501 57515.261719 126.013298 21984.970703 128.976898 20300.169922 154.971497 30759.080078 157.004898 59068.78125 172.982101 86764.46875 173.026703 796497.5 175.015503 160352.6875 188.977097 75265.679688 189.003906 120007.59375 189.984894 187922.625 190.992706 1327215.125 204.972198 20340.0 205.008408 92300.53125 220.949203 24880.359375 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66.045998 231236.40625 77.0382 170918.59375 78.045998 44136.488281 78.984398 262798.75 79.053802 30679.730469 81.033096 47856.808594 91.053802 36001.550781 94.040901 1393050.625 95.048698 653998.875 97.010201 54814.859375 105.044296 128976.507812 109.010201 369262.1875 109.028 29082.769531 110.018097 363815.84375 111.025902 66321.609375 114.960899 163191.578125 125.005203 27784.029297 154.9711 44038.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013939108 PEPMASS=325.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fensulfothion sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C11H17O5PS2/c1-4-14-17(18,15-5-2)16-10-6-8-11(9-7-10)19(3,12)13/h6-9H,4-5H2,1-3H3 INCHIAUX=VTFZEBCYVXMEBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939108 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939108 SCANS=5327 51.0228 53669.320312 65.038399 117589.726562 66.046204 176892.265625 77.038399 109780.65625 78.984596 323124.5625 94.0411 972934.25 94.9618 60410.03125 95.048897 448053.0625 105.044601 73658.859375 109.010498 300238.78125 110.018303 310508.90625 111.026199 124719.0625 114.961197 146246.359375 125.005402 37653.980469 154.971405 33509.390625 157.004807 38341.800781 172.981995 40917.519531 173.026596 242550.734375 175.015396 52424.53125 188.977005 33118.75 189.003906 32649.220703 189.984802 56608.640625 190.992599 430358.5625 252.992996 55296.121094 268.970306 69163.367188 END IONS BEGIN IONS TITLE=CCMSLIB00013939109 PEPMASS=528.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriminostrobin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1COC1=NC(NC2=C(Cl)C=C(Cl)C=C2)=NC(=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F3N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+ INCHIAUX=YYXSCUSVVALMNW-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939109 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939109 SCANS=5328 52.917099 9265.679688 52.9179 13980.110352 52.9188 3935.27002 52.919498 2445.939941 52.919998 8189.529785 145.064499 484601.25 154.661697 2331.459961 154.677094 3775.600098 173.059601 10518.089844 177.091003 8392.040039 191.070297 6709.200195 205.085907 2069486.375 206.089096 20748.169922 528.070618 1795.300049 END IONS BEGIN IONS TITLE=CCMSLIB00013939110 PEPMASS=528.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriminostrobin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1COC1=NC(NC2=C(Cl)C=C(Cl)C=C2)=NC(=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F3N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+ INCHIAUX=YYXSCUSVVALMNW-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939110 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939110 SCANS=5329 45.033199 2791.290039 52.917 1679.449951 52.918098 1558.949951 57.069599 2106.379883 71.085098 6734.22998 85.1008 1450.300049 89.059303 20924.019531 102.046303 5041.620117 103.038399 4719.919922 115.0541 7090.160156 117.069603 12652.419922 130.041306 1451.530029 131.085205 1571.849976 133.085693 6322.089844 145.064499 1892011.75 146.068497 14040.990234 154.662003 3050.790039 172.075394 15892.05957 173.059494 37704.449219 177.090805 46378.070312 191.069397 3758.399902 205.085907 485426.96875 206.089005 4445.939941 END IONS BEGIN IONS TITLE=CCMSLIB00013939111 PEPMASS=528.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriminostrobin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1COC1=NC(NC2=C(Cl)C=C(Cl)C=C2)=NC(=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F3N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+ INCHIAUX=YYXSCUSVVALMNW-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939111 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939111 SCANS=5330 45.033298 11033.05957 52.916901 5909.790039 52.9175 5291.169922 52.918598 9289.900391 52.919701 13358.139648 57.069599 6019.77002 89.059303 14947.900391 91.053902 5787.540039 102.046204 14467.509766 103.038498 3209.360107 103.053802 5095.089844 115.053802 30200.560547 117.069397 52123.261719 129.069595 5346.540039 130.041 5796.649902 131.048798 5283.97998 131.085205 10259.049805 145.064301 2301708.5 146.069305 25508.919922 147.0802 8722.379883 154.677994 3248.340088 172.075195 4646.52002 173.059296 37510.679688 177.090607 59091.160156 205.085602 34052.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013939112 PEPMASS=528.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriminostrobin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1COC1=NC(NC2=C(Cl)C=C(Cl)C=C2)=NC(=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F3N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+ INCHIAUX=YYXSCUSVVALMNW-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939112 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939112 SCANS=5331 45.033298 14404.540039 52.917599 13913.30957 52.919102 8374.820312 52.919899 10005.280273 57.069599 6905.569824 89.059303 5535.330078 91.053802 20427.199219 102.045998 28507.939453 103.053703 12292.980469 115.053802 117409.179688 117.069397 247891.71875 129.069504 9907.740234 130.040802 22769.970703 131.048706 17210.990234 131.085098 14803.019531 145.064301 1963468.25 146.071304 48483.140625 147.080093 18482.880859 154.677795 4653.930176 173.059204 20998.509766 177.090607 32951.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013939113 PEPMASS=528.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriminostrobin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1COC1=NC(NC2=C(Cl)C=C(Cl)C=C2)=NC(=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F3N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+ INCHIAUX=YYXSCUSVVALMNW-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939113 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939113 SCANS=5332 45.033199 15865.820312 52.917801 19130.490234 52.9193 12592.089844 52.920502 1987.829956 57.069599 5519.629883 76.030502 1805.98999 91.053802 67471.742188 95.0485 1704.109985 102.039398 1509.25 102.045998 63766.011719 103.053802 35011.039062 105.069504 2128.649902 115.053802 391868.0625 116.061302 9486.799805 117.061501 1429.410034 117.069397 507661.34375 118.077103 1440.560059 119.085297 5021.700195 128.0616 8241.480469 129.069504 10632.44043 130.040894 92601.273438 131.048706 36944.121094 131.085098 10865.089844 145.064301 1194640.375 146.071793 61224.179688 147.080002 13669.589844 154.662201 1820.209961 154.6763 1882.640015 163.074707 1785.050049 173.059204 7829.819824 177.0905 7966.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939114 PEPMASS=528.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriminostrobin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1COC1=NC(NC2=C(Cl)C=C(Cl)C=C2)=NC(=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F3N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+ INCHIAUX=YYXSCUSVVALMNW-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939114 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939114 SCANS=5333 91.053802 147294.4375 102.045998 199643.6875 103.053802 83877.882812 115.053802 658147.9375 116.0616 20908.859375 117.069397 477690.03125 128.0616 17132.080078 130.040894 190760.28125 131.048706 52075.5 145.064407 503051.875 146.072006 47834.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013939115 PEPMASS=528.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyriminostrobin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\C=C(\C(=O)OC)C1=CC=CC=C1COC1=NC(NC2=C(Cl)C=C(Cl)C=C2)=NC(=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F3N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+ INCHIAUX=YYXSCUSVVALMNW-FOWTUZBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939115 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939115 SCANS=5334 91.053802 92869.046875 102.045998 180179.125 103.053802 66478.929688 115.053802 409994.71875 117.069397 312708.71875 130.040894 113793.8125 131.048706 34673.179688 145.064407 1873057.0 146.071396 43219.28125 147.679901 27904.560547 147.690399 37133.921875 173.059296 26083.939453 177.090698 38145.691406 205.085693 54791.628906 END IONS BEGIN IONS TITLE=CCMSLIB00013939116 PEPMASS=332.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sedaxane_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F INCHI=InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24) INCHIAUX=XQJQCBDIXRIYRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939116 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939116 SCANS=5335 81.069702 61499.648438 95.060204 19451.689453 98.983803 74002.03125 130.065002 23831.710938 158.059998 20402.619141 159.036407 4519787.0 172.112 121318.648438 176.988998 33887.050781 200.106995 52704.871094 232.087997 48646.621094 236.081802 24686.970703 244.088196 36717.53125 250.097504 30975.080078 252.094406 69754.898438 256.088196 49428.78125 263.105286 38506.921875 264.094299 69801.03125 270.10379 69188.953125 292.144501 479460.125 312.150787 306446.96875 332.157013 1127843.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939117 PEPMASS=332.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sedaxane_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F INCHI=InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24) INCHIAUX=XQJQCBDIXRIYRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939117 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939117 SCANS=5336 55.0541 12477.950195 79.0541 33899.921875 81.069702 159103.515625 95.060204 45131.21875 98.983803 141801.46875 106.065102 6649.560059 113.050903 11087.870117 130.065094 30699.650391 132.044296 69080.789062 132.080795 5124.410156 137.0345 12709.009766 141.045807 19348.050781 144.080597 15850.25 146.059998 13501.019531 147.091599 6809.350098 158.060104 26028.039062 158.096405 6070.0 159.036407 5119361.0 160.039597 10220.25 168.080994 6687.200195 172.112 39871.0 175.086807 7460.169922 182.096497 21943.509766 184.112106 16548.400391 200.107101 9487.400391 212.081894 64086.578125 222.102905 6935.029785 224.081894 61514.410156 228.093399 9296.110352 232.088196 51122.058594 236.082108 55637.679688 237.089706 24919.199219 238.097595 36610.988281 244.088196 101893.492188 249.089996 35082.390625 250.097702 112998.25 251.105499 12188.070312 256.088287 50611.679688 258.103302 7358.220215 263.105499 79126.476562 264.09259 8849.549805 264.114502 12606.30957 264.149902 23256.480469 270.104004 57160.140625 274.133911 12886.0 277.121094 25741.5 278.110107 5322.600098 292.144714 269374.03125 312.150909 26715.199219 332.157013 11193.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013939118 PEPMASS=332.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sedaxane_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F INCHI=InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24) INCHIAUX=XQJQCBDIXRIYRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939118 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939118 SCANS=5337 42.033901 5183.640137 52.917301 9127.44043 52.918301 7554.27002 52.919399 10372.110352 53.038399 9567.799805 55.054001 30531.210938 79.054001 94651.828125 81.069603 158595.71875 83.028999 4349.209961 91.054001 12265.910156 95.049004 4166.859863 95.060097 47509.859375 98.983803 146122.703125 106.064903 9133.980469 109.039497 12627.629883 113.050797 14278.650391 115.054199 8038.339844 118.065102 4284.790039 123.055099 9640.980469 128.061905 4407.350098 129.069794 10385.099609 130.028397 4238.569824 130.064896 39782.988281 132.044205 96727.15625 132.080795 4685.450195 133.075806 5436.240234 135.054993 5222.649902 136.0504 6152.77002 137.034393 21639.210938 139.030106 60950.609375 141.0457 27924.589844 142.065201 4230.200195 142.077698 10636.639648 143.072906 6772.200195 144.080597 18621.810547 146.059906 13426.040039 147.0914 7040.810059 154.064896 4962.47998 155.060501 7286.180176 156.044495 8146.660156 156.080704 8507.230469 157.040695 6246.160156 158.059998 20099.580078 158.0961 4162.589844 158.540298 4369.069824 159.036301 4844327.0 159.534805 4517.470215 160.039597 9817.950195 167.073105 6492.02002 168.080795 15264.700195 169.075897 28020.509766 170.0961 4463.589844 172.112 17353.300781 181.076004 4829.080078 182.096405 25804.970703 184.112106 13378.049805 195.091599 5553.959961 196.086807 41775.28125 197.070801 10154.360352 197.094299 8821.980469 208.086807 11333.639648 210.102402 4717.700195 212.081894 102242.773438 220.0867 4657.919922 221.095093 5450.950195 222.102707 22100.980469 223.110596 5031.640137 224.081894 112374.0625 225.089905 5764.569824 228.093399 4511.970215 232.087906 7733.200195 234.102493 14121.179688 235.110504 5246.169922 236.082001 94946.570312 237.089706 24204.699219 238.097595 35388.03125 244.088196 52855.300781 248.083099 5106.830078 248.118393 4904.120117 249.089905 48249.671875 250.097702 143065.78125 251.105301 15276.299805 256.088196 10824.25 258.1026 4072.050049 262.097809 34215.949219 263.105499 95508.179688 264.113495 18222.519531 264.149689 8116.459961 270.103485 10759.120117 274.133209 4081.27002 276.113403 8160.430176 277.121185 28053.330078 292.144714 61084.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013939119 PEPMASS=332.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sedaxane_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F INCHI=InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24) INCHIAUX=XQJQCBDIXRIYRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939119 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939119 SCANS=5338 41.038399 7243.569824 42.0336 29116.939453 52.917301 5242.540039 52.918201 13994.469727 53.0383 22892.400391 55.053902 34936.699219 57.013199 15296.230469 65.0383 8310.75 77.0383 6471.5 79.053902 124559.367188 81.069504 104339.632812 82.028397 10781.650391 83.028801 41292.039062 84.0242 6245.200195 91.053902 44277.328125 95.048798 21307.449219 95.060097 36177.820312 98.003403 11986.150391 98.983803 140609.09375 103.053902 5623.5 104.049202 7040.5 105.044601 5833.390137 106.064903 9570.540039 109.039398 41609.019531 111.024002 5314.330078 111.035004 31500.519531 113.050697 14435.379883 115.054001 50729.949219 116.061798 6442.350098 117.057098 5939.47998 118.064903 5497.450195 119.023697 20648.859375 123.054901 7953.109863 128.049393 10871.820312 128.061798 25325.359375 129.069702 19269.730469 130.028397 9836.160156 130.064896 48382.890625 131.041306 28247.390625 132.044205 90584.226562 134.034698 7036.859863 137.034393 20810.689453 139.029999 352014.0625 140.049301 8661.099609 141.045593 33063.441406 141.069702 16506.800781 142.064804 9959.219727 142.077499 24270.759766 143.060196 5059.810059 143.0728 13973.259766 144.080505 17819.240234 146.059799 12258.879883 154.064896 21360.199219 155.060303 28242.089844 156.044296 14917.419922 156.080704 9767.299805 157.040695 7471.580078 158.059799 8256.459961 159.036301 4059162.75 160.039597 7680.220215 166.065308 5687.52002 167.072906 22748.439453 168.080795 22687.220703 169.075897 56588.738281 172.111801 5385.5 178.064697 5584.330078 179.059601 5983.310059 180.080795 9988.0 181.076004 12521.620117 182.096603 15122.009766 183.054901 5709.740234 184.112198 7949.399902 193.075897 6039.240234 195.091705 10110.19043 196.086807 38789.96875 197.070908 19372.800781 197.094406 14668.830078 205.076202 6279.120117 208.087006 19806.800781 210.102203 4938.600098 212.081894 58333.339844 220.0867 13780.480469 221.0952 11685.469727 222.102798 21325.330078 223.073395 5256.040039 224.081894 47574.269531 225.089798 5412.959961 234.1026 31660.919922 236.082108 75534.507812 237.089493 8070.160156 238.097595 17406.199219 244.088303 9978.509766 248.082306 11643.740234 248.118195 8745.780273 249.089996 37280.5 250.097794 70255.546875 262.0979 57377.238281 263.105591 38054.550781 264.113495 6088.680176 276.113495 13951.209961 277.120911 8263.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013939120 PEPMASS=332.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sedaxane_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F INCHI=InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24) INCHIAUX=XQJQCBDIXRIYRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939120 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939120 SCANS=5339 41.0383 12110.969727 42.0336 97445.351562 43.0289 15532.219727 52.9174 10883.110352 52.918499 6862.060059 52.919498 9470.599609 53.0383 35205.171875 55.053902 30368.699219 57.013199 69901.671875 65.0382 19728.560547 77.019402 18768.800781 77.0382 18476.509766 79.053902 115496.289062 81.069504 54279.429688 82.028397 31831.730469 83.028801 117425.601562 84.024101 31103.609375 91.053902 64974.550781 95.048798 53237.648438 95.060097 24839.75 97.008102 11877.639648 98.003304 40943.601562 98.983803 134144.71875 103.053902 11207.240234 104.049202 19302.539062 105.044502 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Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F INCHI=InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24) INCHIAUX=XQJQCBDIXRIYRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939121 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939121 SCANS=5340 41.0383 15606.19043 42.0336 164455.453125 43.028801 35085.980469 53.0383 44478.53125 55.053902 25276.529297 57.013199 147419.203125 65.0382 34930.039062 77.019402 36368.339844 77.0383 32001.679688 79.053902 86781.78125 81.069504 26588.800781 82.028397 49824.558594 83.028801 159867.609375 84.024101 64224.910156 89.0383 15424.700195 91.053902 60231.671875 95.048798 86809.3125 95.060097 15774.709961 97.008102 20558.320312 98.003403 63837.121094 98.983803 127303.242188 103.053902 15765.0 104.049202 24475.009766 105.044502 23747.380859 109.039398 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251.105301 7222.810059 262.0979 50216.238281 263.105591 55423.121094 264.113495 10807.900391 276.113495 12645.469727 277.121307 17191.210938 292.144897 29381.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013939123 PEPMASS=347.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorprop-2-ethylhexyl ester_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C(C)OC1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3 INCHIAUX=CEEDFYRUPAWDOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939123 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939123 SCANS=5342 45.033199 3291574.75 57.0695 7426664.0 57.072899 356982.1875 59.048698 5091780.5 69.069397 2179558.25 71.085098 7895899.0 83.085098 669480.0625 85.1007 7318983.0 87.080002 4925559.0 97.1007 1778066.75 99.116302 1316712.875 103.074898 6040595.5 111.116302 1542949.0 113.132004 667664.0625 117.0905 468212.75 169.194702 1118562.5 213.2211 364264.59375 271.263214 2108660.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939124 PEPMASS=347.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorprop-2-ethylhexyl ester_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C(C)OC1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3 INCHIAUX=CEEDFYRUPAWDOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939124 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939124 SCANS=5343 41.0383 737626.4375 43.054001 808025.5625 45.033199 2680348.25 57.069599 8851882.0 57.072899 362908.625 59.048801 4276556.0 69.069504 1115130.5 71.085098 7394954.0 85.1008 5279442.0 87.080101 991554.3125 97.1008 349686.75 103.074997 953550.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939125 PEPMASS=347.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorprop-2-ethylhexyl ester_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C(C)OC1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3 INCHIAUX=CEEDFYRUPAWDOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939125 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939125 SCANS=5344 41.0383 1403453.0 43.054001 1371179.0 45.033199 2284645.75 55.053902 267207.46875 57.069599 9582169.0 57.072899 401035.25 57.074402 284060.40625 59.048801 3464715.0 69.069504 563972.25 71.085098 5809078.5 71.089798 202492.53125 85.1008 2650201.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939126 PEPMASS=347.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorprop-2-ethylhexyl ester_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C(C)OC1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3 INCHIAUX=CEEDFYRUPAWDOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939126 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939126 SCANS=5345 41.0383 2026750.875 43.053902 1905608.0 45.033199 1951583.625 55.053902 338922.9375 57.0695 8807404.0 57.072899 375633.09375 57.074402 255916.6875 59.048801 2590982.75 69.069504 292151.59375 71.085098 3269944.0 85.1008 763976.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013939127 PEPMASS=347.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorprop-2-ethylhexyl ester_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C(C)OC1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3 INCHIAUX=CEEDFYRUPAWDOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939127 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939127 SCANS=5346 41.0383 2514093.5 43.053902 2170900.25 45.033199 1701821.625 55.053902 352648.5 57.0695 6898462.0 57.072899 296577.28125 57.074402 198998.875 59.048801 1799164.375 71.085098 1285972.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939128 PEPMASS=347.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlorprop-2-ethylhexyl ester_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C(C)OC1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3 INCHIAUX=CEEDFYRUPAWDOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939128 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939128 SCANS=5347 41.038399 2635287.0 43.054001 1952713.5 45.033199 1346232.5 55.053902 343282.84375 57.069599 4280125.5 57.072899 141749.96875 59.048901 1118617.0 71.085197 367608.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013939129 PEPMASS=347.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dichlorprop-2-ethylhexyl ester_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C(C)OC1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3 INCHIAUX=CEEDFYRUPAWDOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939129 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939129 SCANS=5348 55.053902 279932.28125 57.0695 5844373.5 57.072899 235540.1875 57.074402 173534.15625 59.048801 1855762.5 69.069504 258754.015625 71.085098 2506443.5 85.1008 978432.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013939130 PEPMASS=434.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop-etotyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCOC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 INCHIAUX=MIJLZGZLQLAQCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939130 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939130 SCANS=5349 45.033298 320458.0625 52.919201 21507.310547 73.0644 1776960.5 100.051697 22672.25 117.090698 743867.3125 290.019104 23282.949219 316.034698 2745481.0 317.0383 34622.148438 344.029785 111785.070312 388.055786 235557.234375 434.097595 560199.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013939131 PEPMASS=434.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop-etotyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCOC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 INCHIAUX=MIJLZGZLQLAQCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939131 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939131 SCANS=5350 45.033199 509048.03125 45.035599 26849.400391 45.036701 13229.349609 55.053902 16181.530273 73.0644 984437.8125 73.069099 13417.650391 73.071503 11556.5 89.022903 10067.889648 91.053802 460310.78125 99.043602 51850.128906 100.051399 184117.1875 117.090599 32282.070312 119.048698 127546.421875 121.028 22706.929688 147.043594 11905.610352 191.069901 23085.279297 192.077698 28209.339844 197.992401 15566.570312 260.0448 10923.759766 272.008911 12761.709961 288.0065 11294.639648 288.039703 257198.5 316.034698 1623820.25 317.038086 24553.019531 344.029694 60483.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013939132 PEPMASS=434.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop-etotyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCOC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 INCHIAUX=MIJLZGZLQLAQCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939132 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939132 SCANS=5351 45.033199 571474.75 45.0355 33417.339844 55.053902 28674.650391 65.0382 21667.730469 73.0644 472674.6875 91.053703 2058756.0 91.0606 31080.890625 91.063698 28026.539062 99.043602 70345.4375 100.051399 221381.578125 109.064301 40793.601562 119.048698 312798.8125 120.056396 26171.240234 121.028 78666.0 147.043594 22854.660156 192.077499 20428.949219 197.992401 44975.710938 247.039093 31224.300781 260.044586 58396.761719 272.008301 165628.59375 288.006592 23704.039062 288.039612 466181.25 316.034698 362217.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939133 PEPMASS=434.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop-etotyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCOC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 INCHIAUX=MIJLZGZLQLAQCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939133 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939133 SCANS=5352 45.033199 606564.3125 45.035702 28924.189453 45.036701 15416.730469 55.053902 41179.261719 65.0382 108152.148438 73.0644 218482.453125 91.053802 2465622.0 99.043701 104802.203125 100.051498 166750.421875 109.0644 66591.140625 119.048798 175635.046875 119.0597 22206.759766 120.056602 46829.71875 121.028 45505.398438 197.992493 68018.65625 209.044495 26351.720703 232.013596 38610.980469 235.060196 18103.539062 245.021393 15726.44043 247.0392 23049.890625 252.063004 17143.300781 260.045013 38817.601562 270.029205 15967.950195 272.008514 473797.4375 288.003693 17741.710938 288.040009 124025.929688 316.034912 30255.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013939134 PEPMASS=434.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop-etotyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCOC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 INCHIAUX=MIJLZGZLQLAQCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939134 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939134 SCANS=5353 43.017601 14778.339844 45.033298 599954.1875 45.035702 15611.94043 52.917702 16065.980469 52.919399 14667.330078 55.017601 20173.830078 55.053902 48888.320312 63.022701 12923.620117 65.0383 283109.5625 73.064499 96867.273438 75.022598 68067.453125 91.053902 2032007.75 92.025398 33257.710938 92.0569 11123.269531 92.061897 18736.869141 95.048798 12441.230469 99.0438 132124.015625 100.051598 106546.132812 109.064499 26432.220703 119.048897 65154.101562 120.056702 31359.759766 121.028198 22006.269531 175.018204 25339.560547 179.982193 13148.349609 181.997696 10945.44043 189.0383 16124.75 197.992706 95408.851562 203.013107 29315.900391 208.036697 20498.589844 209.044601 150525.546875 216.025406 85071.929688 219.005707 22001.339844 224.007095 15011.700195 232.013794 36329.269531 235.060303 18714.910156 237.039703 54934.820312 244.013596 14311.259766 245.021301 19089.890625 246.030502 12040.089844 252.002304 30992.679688 252.063004 10944.299805 272.008514 391449.125 END IONS BEGIN IONS TITLE=CCMSLIB00013939135 PEPMASS=434.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop-etotyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCOC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 INCHIAUX=MIJLZGZLQLAQCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939135 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939135 SCANS=5354 43.0177 16977.199219 45.033298 565655.4375 55.0177 25962.099609 55.053902 46544.019531 63.022701 45442.910156 65.038399 458520.125 73.064499 37324.460938 75.022697 180963.546875 91.054001 1368869.75 92.025497 75508.703125 95.048897 19212.689453 99.0439 138539.96875 100.051697 57069.480469 119.049004 27204.279297 140.049393 33354.371094 168.044403 32572.630859 175.018295 50186.011719 179.9823 33398.589844 189.038406 45057.78125 190.046005 26190.820312 197.992905 108648.898438 203.013306 32835.300781 208.036896 37785.371094 209.044693 225368.78125 216.025604 124605.46875 218.040604 18027.830078 219.005905 20037.689453 224.007401 17083.580078 232.014099 19278.679688 237.039795 52237.210938 252.002594 21930.349609 272.008789 123567.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013939136 PEPMASS=434.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Haloxyfop-etotyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCOC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 INCHIAUX=MIJLZGZLQLAQCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939136 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939136 SCANS=5355 55.053902 25458.0 63.022701 42299.730469 65.0383 253775.0625 73.064499 195882.765625 75.022697 108448.359375 91.054001 1765460.875 92.025398 30788.019531 99.0438 111369.726562 100.051598 133118.765625 109.064499 31290.169922 119.049004 160689.171875 120.056801 24383.949219 121.028198 44544.820312 140.049301 39199.769531 147.679092 23477.679688 147.689499 35004.679688 147.700699 20730.779297 168.044205 23696.660156 175.018204 26137.880859 179.9823 25391.470703 189.038406 37714.738281 190.046005 30685.869141 197.992798 99211.15625 208.036896 29726.779297 209.044601 112589.757812 216.025497 55188.648438 232.013901 36487.0 237.039703 34120.519531 247.039398 25275.919922 252.002396 20562.119141 252.063293 21404.179688 260.045105 50004.410156 272.008606 524053.53125 288.0047 35095.101562 288.0401 462882.65625 298.024109 21744.050781 316.035004 533213.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939137 PEPMASS=376.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 INCHIAUX=MFSWTRQUCLNFOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939137 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939137 SCANS=5356 52.9175 13200.25 52.918499 20896.050781 52.9198 11640.660156 52.921299 3299.350098 91.054001 75151.859375 119.048798 20664.339844 121.028297 10981.879883 154.662903 4202.759766 183.173904 11188.570312 203.127808 3058.889893 272.009308 23153.269531 288.039795 80417.859375 289.011414 27612.25 290.019501 21613.429688 316.034698 6007550.0 317.038086 58885.898438 344.029114 44253.988281 376.055908 2245615.75 377.059814 20324.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013939138 PEPMASS=376.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 INCHIAUX=MFSWTRQUCLNFOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939138 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939138 SCANS=5357 55.017601 11442.05957 65.0383 11282.099609 87.043701 24316.580078 91.053802 1937024.75 92.057198 8849.469727 93.033203 14458.769531 109.064499 12790.049805 111.043701 12390.650391 119.048798 459137.34375 120.056503 11535.519531 121.028099 244669.8125 197.992599 35619.980469 247.039307 32126.279297 252.063095 15304.089844 260.0448 49380.199219 270.029694 9019.429688 272.008606 84155.9375 288.039886 851408.0 289.011292 82803.210938 289.043701 6639.689941 290.019104 33075.019531 298.024506 10176.950195 316.034912 2841314.5 317.0383 28497.169922 344.029602 9373.19043 376.056213 13524.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013939139 PEPMASS=376.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 INCHIAUX=MFSWTRQUCLNFOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939139 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939139 SCANS=5358 43.0177 9004.349609 52.918098 11323.05957 52.919102 11320.700195 55.017601 32904.71875 59.049 7631.609863 65.038399 116649.203125 87.0438 24543.929688 91.054001 4752621.5 91.0606 7363.839844 91.063797 10079.040039 92.057198 20983.089844 92.062103 13722.900391 93.033302 28011.119141 95.048798 9459.360352 103.054001 11923.660156 107.049004 7614.629883 109.064598 124880.648438 111.0438 23951.720703 119.048897 579406.25 119.059502 44080.191406 120.056702 76177.53125 121.028198 287355.65625 121.064598 23272.919922 137.059601 10130.75 177.986496 10413.339844 181.997894 12031.740234 197.992706 92844.71875 205.997604 7413.370117 209.992493 11753.339844 219.005493 11776.549805 219.044495 26822.369141 220.013306 26333.25 225.076004 7869.060059 226.047195 10924.139648 232.013702 52689.480469 235.060303 16645.789062 245.021393 14402.200195 246.029694 23136.330078 247.039398 85394.007812 248.027695 17987.990234 252.063095 36866.621094 253.070801 12902.509766 260.044891 115917.671875 261.016815 14893.820312 268.033997 9222.799805 270.029297 35761.269531 272.008514 677110.875 273.014404 14225.599609 274.024109 9688.290039 280.058411 8329.070312 288.003693 114465.71875 288.039886 684383.75 289.010986 51765.109375 290.019012 13042.280273 298.024109 18260.550781 316.03479 361820.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013939140 PEPMASS=376.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 INCHIAUX=MFSWTRQUCLNFOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939140 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939140 SCANS=5359 43.017502 15936.980469 52.918301 13661.320312 52.919701 10252.240234 55.017502 49146.691406 59.048801 10016.530273 63.022598 10161.589844 65.0382 417821.96875 65.042397 13233.679688 75.022499 50506.410156 77.0382 10304.959961 87.043701 14525.509766 91.053802 4517101.0 91.0606 59449.769531 91.063797 54199.351562 92.0252 31635.160156 92.056801 17245.019531 92.061798 34984.109375 93.033096 19516.060547 93.069504 9229.820312 94.041 12843.639648 95.048698 24304.539062 103.053802 33776.78125 107.048698 9570.94043 109.028099 17598.730469 109.0644 98901.898438 111.043701 20295.330078 119.048798 224187.234375 119.059601 33712.78125 120.056602 77546.476562 121.028099 144563.375 121.0644 33563.660156 175.018295 24962.439453 177.986603 11693.620117 181.997696 21390.080078 189.038101 11930.429688 192.020996 10492.719727 197.992706 145434.453125 203.013107 34191.851562 205.997803 12313.790039 208.036697 18733.789062 209.044601 152767.640625 212.008408 9080.379883 216.025497 79450.25 219.005798 33688.160156 219.044693 23147.050781 220.013397 23464.599609 224.007401 16271.070312 224.068405 12454.120117 225.076004 12457.650391 226.047394 42462.050781 232.014008 81191.851562 235.060394 35271.480469 237.039795 74276.460938 244.013794 21417.539062 245.0215 36711.578125 246.030594 28727.589844 247.039703 28846.179688 248.027695 14744.549805 252.002396 46914.261719 252.063507 28609.689453 254.042801 10434.599609 260.045197 41488.671875 261.016602 24991.070312 270.029388 21860.150391 272.008789 1079370.0 273.013489 13405.25 288.003693 159403.484375 288.040405 99320.539062 316.035309 14808.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013939141 PEPMASS=376.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 INCHIAUX=MFSWTRQUCLNFOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939141 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939141 SCANS=5360 43.017799 22803.339844 55.017799 59290.378906 63.0229 52512.199219 65.038498 864519.5625 75.022903 273710.375 77.038498 21157.570312 81.033401 23504.369141 90.033798 22481.25 91.054199 3176623.0 92.025597 132165.546875 92.062103 33960.019531 95.049103 47921.398438 103.054199 49804.96875 109.028503 35407.351562 109.064796 25387.490234 119.049202 68279.539062 120.056999 34948.609375 121.028503 73191.601562 121.064903 23684.609375 140.049606 38415.140625 158.040207 22802.880859 168.044495 47508.199219 175.018494 87742.359375 179.982498 43861.550781 182.034302 20825.330078 189.038696 66769.492188 190.046204 31778.810547 197.993103 211098.40625 199.036804 24894.410156 203.013504 78341.101562 206.041504 34287.941406 208.037094 62831.390625 209.044998 431009.84375 216.025803 260884.484375 217.033295 23799.429688 218.040695 28689.759766 219.006104 41591.558594 222.011993 23503.179688 224.007706 41254.449219 226.047699 48803.0 232.014404 56384.351562 235.060806 27040.470703 237.039993 135290.078125 244.013901 30554.710938 245.021805 32463.820312 252.002594 61981.53125 272.008911 508520.78125 288.003906 137127.515625 END IONS BEGIN IONS TITLE=CCMSLIB00013939142 PEPMASS=376.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Haloxyfop methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 INCHIAUX=MFSWTRQUCLNFOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939142 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939142 SCANS=5361 55.0177 71628.742188 63.0228 205477.96875 64.030602 68428.578125 65.038399 1357959.625 74.0149 63448.75 75.022797 589288.5 77.038399 46886.488281 81.033302 63926.621094 90.033699 47217.21875 91.0541 2267077.5 92.025497 208557.15625 94.041199 32243.089844 95.049004 97696.578125 103.0541 67356.710938 109.028297 42496.949219 121.028297 40068.980469 140.049393 150298.34375 151.0354 32009.679688 157.980392 38064.410156 158.0401 72731.703125 159.047897 49935.148438 159.975998 34600.269531 168.044403 120302.859375 175.018402 128053.1875 179.9823 106282.570312 182.033997 60888.578125 187.042801 35144.039062 188.030594 62929.570312 189.038498 156615.640625 190.046295 107608.703125 197.992905 255349.765625 199.036606 38975.691406 203.013306 58463.339844 206.041306 52333.140625 208.037003 108016.476562 209.0448 448145.9375 216.025696 254316.09375 217.033096 33583.378906 218.040894 53449.769531 219.005997 39741.359375 224.007507 36387.410156 232.014893 39094.601562 237.039902 79517.601562 272.008789 133516.984375 288.003815 91823.867188 END IONS BEGIN IONS TITLE=CCMSLIB00013939143 PEPMASS=376.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Haloxyfop methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1 INCHI=InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 INCHIAUX=MFSWTRQUCLNFOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939143 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939143 SCANS=5362 55.0177 42504.0 63.0228 156754.796875 64.030602 43206.441406 65.038399 720668.5 74.014999 70278.101562 75.022797 290321.3125 77.038399 42304.960938 81.033302 37608.820312 91.0541 3582465.75 92.025497 79761.828125 95.049004 61848.96875 103.0541 41237.671875 109.064697 69766.117188 119.049103 279878.4375 120.0569 47347.0 121.028297 154882.421875 140.049393 116416.703125 147.684097 51677.121094 147.694397 40008.480469 147.705597 31330.919922 151.0354 39074.558594 158.039993 55523.578125 159.047897 32395.699219 159.975998 34947.050781 168.044296 48579.050781 175.018402 57662.199219 179.9823 55303.871094 182.033997 32668.390625 189.038406 77730.460938 190.046204 67017.710938 197.992798 194054.53125 203.013199 43487.589844 208.036896 72186.460938 209.044693 267474.4375 216.025604 153985.03125 219.005798 37553.21875 224.007401 30901.650391 226.047501 35629.5 232.014297 82358.578125 235.060394 30755.169922 237.039703 99001.03125 245.0215 34907.820312 246.030594 31827.109375 247.039505 56006.171875 252.002304 58693.28125 252.063202 40597.140625 260.045105 88852.703125 270.029388 37646.890625 272.008606 1134163.5 288.00351 283933.28125 288.0401 615239.5625 289.0112 48095.179688 316.034912 372908.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013939144 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPA-butoxyethyl ester_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOC(=O)COC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3 INCHIAUX=WKGKFWXGAHXMCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939144 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939144 SCANS=5363 45.033199 281149.84375 45.035599 11565.070312 52.9174 6708.140137 52.918701 13292.070312 52.919701 4461.089844 55.053902 185460.046875 55.056999 4107.100098 57.0695 219417.875 59.048801 44146.730469 73.028 68462.640625 75.043701 5285.52002 83.085098 119022.976562 86.035797 95873.90625 87.043602 63303.179688 97.1007 5405.419922 101.095703 200427.734375 106.989197 9917.25 131.1064 9915.129883 141.009903 30558.990234 147.043701 4623.200195 155.025604 78565.578125 169.040894 3918.620117 183.020493 34476.898438 191.070007 28547.099609 192.077896 93775.75 227.046799 998427.75 300.992798 3719.439941 301.140686 30920.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013939145 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPA-butoxyethyl ester_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOC(=O)COC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3 INCHIAUX=WKGKFWXGAHXMCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939145 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939145 SCANS=5364 41.038399 22235.509766 45.033298 341016.65625 55.054001 146365.546875 57.069599 319402.03125 59.048901 35670.898438 69.069603 14101.19043 73.028099 95849.710938 83.085197 37682.921875 86.035896 453431.46875 87.043701 100488.171875 101.095802 19251.900391 106.989098 18713.880859 141.009903 143563.65625 147.0439 24447.640625 155.025604 230154.765625 183.020401 21776.960938 191.070007 28313.820312 192.077896 156065.21875 227.046906 96566.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013939146 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPA-butoxyethyl ester_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOC(=O)COC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3 INCHIAUX=WKGKFWXGAHXMCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939146 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939146 SCANS=5365 41.0383 35155.78125 42.0098 18747.429688 43.017601 17601.599609 45.033199 295818.1875 52.9189 17706.890625 55.053902 111938.25 57.0695 294075.28125 59.048801 26251.800781 73.028 45975.429688 86.035797 512670.78125 87.043701 48481.738281 91.053902 14637.410156 95.048798 13501.259766 113.0149 18224.740234 125.014999 39778.539062 127.030602 26246.070312 133.064499 38971.109375 141.009995 149429.46875 147.0439 25202.669922 155.025696 190032.671875 192.078094 55662.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939147 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPA-butoxyethyl ester_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOC(=O)COC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3 INCHIAUX=WKGKFWXGAHXMCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939147 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939147 SCANS=5366 41.0383 45111.648438 42.009701 55873.609375 43.017502 26262.449219 45.033199 255554.296875 52.919102 19020.429688 55.053902 86210.40625 57.0695 187503.703125 59.048801 16621.390625 73.028 20606.869141 86.035797 396845.90625 87.043602 20117.810547 91.053802 54438.699219 95.048698 50598.191406 113.0149 35885.121094 125.0149 122486.890625 127.030502 20619.199219 133.064499 39375.621094 141.009796 84558.507812 155.025497 106214.632812 END IONS BEGIN IONS TITLE=CCMSLIB00013939148 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPA-butoxyethyl ester_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOC(=O)COC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3 INCHIAUX=WKGKFWXGAHXMCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939148 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939148 SCANS=5367 41.0383 47077.789062 42.009701 87424.390625 43.017601 27313.210938 45.033199 214469.359375 52.917599 11587.450195 52.919399 13659.019531 55.053902 62518.050781 57.0695 92245.8125 73.027901 10700.169922 77.038101 24208.929688 86.035797 245586.734375 89.038101 48523.941406 90.045998 10394.769531 91.053802 94044.96875 95.048698 81992.242188 98.999199 25707.369141 105.044296 22018.099609 105.069397 15210.389648 113.0149 27188.699219 119.048798 8843.269531 125.014801 159082.921875 133.064407 17000.089844 141.009705 26953.589844 155.025406 39788.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013939149 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPA-butoxyethyl ester_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOC(=O)COC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3 INCHIAUX=WKGKFWXGAHXMCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939149 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939149 SCANS=5368 41.0383 40622.578125 42.009701 98418.109375 43.017502 26456.359375 45.033199 147190.21875 45.035599 4044.75 51.022598 13454.55957 52.918201 17641.800781 52.9198 5918.509766 55.053902 37454.898438 57.0695 30906.259766 59.048801 2510.129883 63.022598 5122.069824 65.0382 18315.699219 73.028 3471.419922 77.038101 27875.080078 78.045998 8492.5 79.053902 4972.359863 86.035797 117274.53125 89.038101 90222.6875 90.045998 28164.289062 91.053802 92775.921875 92.061798 4568.180176 95.048698 80520.820312 98.999199 49210.519531 105.044197 18903.240234 105.069504 9629.759766 113.014999 7319.259766 119.048798 4857.939941 125.014801 112687.757812 133.064499 4441.899902 141.009903 4021.189941 155.025406 9384.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013939150 PEPMASS=301.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="MCPA-butoxyethyl ester_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOC(=O)COC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3 INCHIAUX=WKGKFWXGAHXMCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939150 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939150 SCANS=5369 51.022598 15148.980469 55.053902 43909.261719 57.0695 81074.71875 59.048801 8301.599609 63.022499 11660.19043 65.0382 12325.889648 72.983498 8372.299805 73.028 11681.669922 77.038101 13875.990234 78.045998 4727.660156 86.035698 201026.3125 87.043602 12267.889648 89.038101 56580.078125 90.045898 13043.259766 91.053703 50624.929688 95.048698 40543.660156 98.9991 26958.080078 105.044197 9320.469727 113.014801 14759.450195 119.048798 5787.180176 125.014801 68181.046875 127.030502 9022.799805 133.064407 16071.360352 141.009598 47490.210938 147.043793 7742.160156 147.663498 9718.160156 147.671799 18532.660156 147.6819 27899.5 147.686096 12200.290039 147.692398 26952.449219 147.696899 7350.600098 147.702698 16593.410156 147.707199 6660.27002 147.712006 6114.319824 155.025406 58668.789062 192.077805 8744.05957 END IONS BEGIN IONS TITLE=CCMSLIB00013939151 PEPMASS=257.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPB ethyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCCOC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3 INCHIAUX=XNKARWLGLZGMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939151 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939151 SCANS=5370 52.9179 7925.669922 52.919102 13213.25 69.033096 49220.761719 87.043602 378288.5 115.074898 295062.09375 155.025299 22625.179688 193.041199 44862.839844 197.992905 10345.55957 211.051697 126475.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013939152 PEPMASS=257.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPB ethyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCCOC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3 INCHIAUX=XNKARWLGLZGMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939152 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939152 SCANS=5371 43.017502 32685.660156 45.033199 20669.910156 69.033096 87646.226562 81.069397 5083.419922 87.043602 471656.4375 95.085197 8409.019531 115.074898 58042.359375 155.025406 56116.570312 165.046005 4393.540039 193.041199 14893.05957 197.992996 8378.290039 END IONS BEGIN IONS TITLE=CCMSLIB00013939153 PEPMASS=257.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPB ethyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCCOC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3 INCHIAUX=XNKARWLGLZGMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939153 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939153 SCANS=5372 41.0383 16288.669922 43.017502 62010.140625 45.033199 50334.328125 52.9188 17767.189453 57.0695 7871.870117 67.053902 10127.94043 69.033096 62238.230469 81.069504 11091.730469 87.043602 281335.15625 95.084999 7798.870117 155.025406 36665.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939154 PEPMASS=257.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPB ethyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCCOC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3 INCHIAUX=XNKARWLGLZGMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939154 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939154 SCANS=5373 41.0383 25265.919922 43.017601 76887.5625 43.053902 4377.379883 45.033199 88456.78125 52.917999 12703.759766 52.9188 10101.05957 55.053902 9577.049805 67.053802 12406.290039 69.033096 37449.941406 81.069504 8860.799805 87.043602 136937.515625 91.054001 12210.339844 155.025208 11162.709961 169.998398 4379.850098 END IONS BEGIN IONS TITLE=CCMSLIB00013939155 PEPMASS=257.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPB ethyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCCOC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3 INCHIAUX=XNKARWLGLZGMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939155 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939155 SCANS=5374 41.0383 33505.550781 43.017502 71183.757812 45.033199 99528.78125 52.917599 7791.669922 52.919399 13660.730469 55.054001 6154.120117 67.0541 9073.469727 69.033096 17714.449219 87.043602 43088.199219 91.053802 19253.240234 125.014999 5104.25 147.671707 5334.149902 147.681793 8679.769531 147.693497 7450.910156 147.703506 5726.390137 END IONS BEGIN IONS TITLE=CCMSLIB00013939156 PEPMASS=257.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=MCPB ethyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCCOC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3 INCHIAUX=XNKARWLGLZGMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939156 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939156 SCANS=5375 41.0383 30143.970703 43.017502 66918.578125 45.033199 118641.976562 52.9174 8262.019531 52.918701 12400.879883 52.9198 8214.179688 55.053902 6478.149902 69.033096 9015.759766 87.043602 17914.289062 91.053703 22713.710938 125.014999 3381.98999 128.061798 7296.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013939157 PEPMASS=257.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="MCPB ethyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CCCOC1=C(C)C=C(Cl)C=C1 INCHI=InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3 INCHIAUX=XNKARWLGLZGMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939157 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939157 SCANS=5376 45.033199 59795.921875 52.9179 5222.319824 69.033096 17429.169922 87.043602 82474.53125 91.053703 3866.179932 147.661606 7049.029785 147.670303 18529.300781 147.681 25450.380859 147.691803 31053.509766 147.702393 20701.050781 147.712494 11813.320312 155.025208 9327.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013939158 PEPMASS=335.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Strychnine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=C(C=CC=C7)[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H] INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 INCHIAUX=QMGVPVSNSZLJIA-FVWCLLPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939158 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939158 SCANS=5377 52.917198 5544.560059 52.917801 1138.5 52.918301 5758.310059 52.918701 4487.160156 52.919102 5242.27002 52.919601 3227.379883 52.920101 2590.879883 154.661102 605.22998 154.676605 1775.180054 207.065094 9514.299805 321.133698 1092.959961 335.175293 1403624.0 336.178406 10368.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013939159 PEPMASS=335.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Strychnine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=C(C=CC=C7)[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H] INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 INCHIAUX=QMGVPVSNSZLJIA-FVWCLLPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939159 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939159 SCANS=5378 52.917301 1360.52002 52.918098 1183.849976 52.9189 1796.52002 52.9198 1994.390015 52.920399 401.950012 154.662704 1474.97998 154.676804 634.52002 184.075394 8032.790039 207.065002 32084.230469 222.090897 1422.660034 264.10199 8323.580078 307.144806 657.140015 335.175293 1231129.5 336.178314 8162.180176 END IONS BEGIN IONS TITLE=CCMSLIB00013939160 PEPMASS=335.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Strychnine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=C(C=CC=C7)[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H] INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 INCHIAUX=QMGVPVSNSZLJIA-FVWCLLPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939160 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939160 SCANS=5379 108.080498 10642.980469 144.080505 17629.810547 156.080597 12391.459961 184.075394 164055.265625 196.0755 10351.05957 198.091003 15445.519531 207.065002 25746.589844 220.075394 16013.19043 222.091095 51870.0 234.091003 12842.120117 248.106796 9403.480469 262.122589 18753.970703 264.101807 82638.390625 307.14389 20486.410156 335.175293 866776.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013939161 PEPMASS=335.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Strychnine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=C(C=CC=C7)[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H] INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 INCHIAUX=QMGVPVSNSZLJIA-FVWCLLPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939161 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939161 SCANS=5380 55.0177 18178.109375 81.069702 18760.75 93.069702 20524.019531 95.049004 20402.560547 106.065002 19075.859375 108.080597 39483.5 122.059898 25365.800781 124.0756 21643.449219 130.065002 18765.330078 144.080704 74818.710938 156.080704 132747.265625 168.080704 24927.710938 184.075607 489751.625 194.096405 44943.96875 196.075607 28922.689453 198.091202 40872.261719 220.075607 46180.558594 220.112198 16815.570312 222.091293 101187.257812 234.091293 45924.488281 248.106995 23861.359375 262.122711 34361.371094 264.10199 95249.148438 307.144196 18193.830078 335.175507 298627.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013939162 PEPMASS=335.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Strychnine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=C(C=CC=C7)[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H] INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 INCHIAUX=QMGVPVSNSZLJIA-FVWCLLPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939162 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939162 SCANS=5381 55.0177 36064.828125 56.049301 19389.439453 79.054001 36865.71875 81.069702 30006.939453 91.054001 42765.019531 93.057098 21571.730469 93.069702 27703.980469 94.064903 20898.150391 95.048897 32986.109375 106.064903 34778.320312 108.080597 36551.929688 118.065002 16940.820312 122.059898 24417.880859 129.069794 86577.609375 130.065002 37826.359375 144.080597 108288.351562 154.065002 19484.5 156.080704 361385.78125 167.072693 19660.900391 168.080704 52182.71875 170.096405 26480.349609 171.091599 16024.599609 180.080704 26942.980469 182.096405 26748.519531 184.075607 461546.875 194.096405 74890.679688 196.075607 26187.769531 198.091293 35169.160156 204.080704 16022.910156 206.096298 32157.330078 218.096405 24010.050781 220.075607 52153.511719 220.112198 26850.390625 222.091293 62532.820312 234.0914 37608.5 262.122589 16809.550781 264.10199 28683.029297 335.175507 43113.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013939163 PEPMASS=335.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Strychnine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=C(C=CC=C7)[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H] INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 INCHIAUX=QMGVPVSNSZLJIA-FVWCLLPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939163 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939163 SCANS=5382 55.0177 43582.238281 56.049301 19407.099609 67.054001 16210.629883 79.054001 54470.738281 80.049301 20150.169922 81.069702 31324.929688 91.054001 72566.328125 93.057098 36887.570312 93.069702 24566.460938 94.065002 26706.210938 95.048897 50960.851562 103.054001 22245.929688 105.069702 16352.639648 106.065002 42879.769531 108.080704 22212.820312 115.0541 18160.730469 117.069702 19603.080078 118.065002 20661.599609 122.059898 15644.360352 128.061905 29011.830078 129.069794 262824.28125 130.065002 59568.550781 143.072906 17201.669922 144.080597 111239.71875 154.065002 40035.25 155.072906 23221.519531 156.080704 468440.90625 166.065002 24981.679688 167.072906 53209.101562 168.080704 73511.039062 170.096405 28392.230469 180.080795 44954.308594 182.096497 25020.220703 183.067902 17968.980469 184.075699 242680.71875 192.080704 19090.320312 193.088501 18718.609375 194.096405 72562.75 196.075607 19321.570312 198.091202 14530.030273 204.080795 35551.980469 205.088593 23561.039062 206.096405 38262.011719 217.088699 33497.128906 218.096405 36175.71875 220.075699 42776.558594 220.112106 24441.740234 222.0914 23956.179688 234.0914 19215.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939164 PEPMASS=335.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Strychnine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=C(C=CC=C7)[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H] INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 INCHIAUX=QMGVPVSNSZLJIA-FVWCLLPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939164 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939164 SCANS=5383 79.054001 29098.869141 91.054001 48130.71875 95.048897 46415.96875 115.054001 37484.199219 128.061798 90242.601562 129.069702 150831.71875 130.064896 47119.621094 144.080597 62016.039062 154.064896 46996.371094 156.080505 197425.59375 167.072693 63875.070312 168.080597 41271.578125 180.080597 35079.75 184.0755 257881.28125 194.096298 45862.308594 204.080597 45564.898438 217.088394 33448.179688 220.075394 39976.761719 222.091202 58526.160156 234.091095 30334.789062 264.101807 75758.539062 335.175293 629608.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939165 PEPMASS=218.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxythiabendazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC2=C(C=C1)N=C(N2)C1=CSC=N1 INCHI=InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13) INCHIAUX=VNENJHUOPQAPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939165 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939165 SCANS=5384 45.565601 447.790009 46.307098 402.76001 52.916698 2727.899902 52.9174 3805.419922 52.918098 9062.620117 52.9188 3758.52002 52.919201 4192.009766 52.9198 1231.140015 54.2794 415.269989 61.939499 404.880005 66.299301 447.809998 69.071297 447.23999 79.045403 445.970001 81.9562 451.190002 84.134499 434.429993 88.097298 404.339996 108.044403 738.650024 147.054703 1927.25 190.042603 1141.52002 191.0271 29765.179688 217.030899 3074.939941 217.238007 3437.570068 218.037994 3959049.0 218.061096 1299.800049 218.841904 2768.139893 219.040695 73813.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013939166 PEPMASS=218.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxythiabendazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC2=C(C=C1)N=C(N2)C1=CSC=N1 INCHI=InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13) INCHIAUX=VNENJHUOPQAPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939166 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939166 SCANS=5385 80.049301 9959.129883 108.044296 25104.230469 147.055099 34512.011719 159.055099 7269.049805 174.066101 11988.69043 185.058304 7704.350098 190.043106 20904.820312 191.0271 458986.21875 218.037994 2729391.0 219.040497 49866.371094 END IONS BEGIN IONS TITLE=CCMSLIB00013939167 PEPMASS=218.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxythiabendazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC2=C(C=C1)N=C(N2)C1=CSC=N1 INCHI=InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13) INCHIAUX=VNENJHUOPQAPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939167 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939167 SCANS=5386 52.916599 1425.339966 52.9175 5365.189941 52.9184 8260.009766 52.919102 4639.509766 52.919601 1267.369995 53.038502 5768.390137 68.013 9063.089844 74.005898 372.950012 80.049301 65272.421875 81.028297 725.26001 81.033302 28264.509766 83.990303 988.369995 108.044197 132289.765625 109.047096 323.660004 111.000999 17950.570312 119.060097 1631.439941 120.044296 1764.819946 122.006203 333.130005 122.9907 295.579987 131.059906 513.98999 134.047302 8329.620117 135.055206 2907.110107 136.021194 1263.069946 145.039993 1382.359985 147.055099 380952.84375 148.058502 3619.560059 150.000198 380.910004 157.0634 315.600006 158.047394 4748.569824 159.055099 38197.640625 163.032303 14412.19043 164.016006 655.590027 167.026794 459.48999 173.016693 3579.639893 173.058105 11702.429688 174.024704 400.440002 174.066101 47605.839844 177.011505 3288.379883 178.019196 1716.119995 184.050201 4321.709961 185.058105 36842.96875 186.065994 16699.800781 190.021698 2632.050049 190.043198 46966.488281 190.372696 694.419983 191.0271 1426730.375 191.683105 610.960022 192.030106 21407.970703 200.027603 10084.320312 201.034607 686.080017 217.029999 2229.080078 217.241592 438.0 218.037994 1196874.375 219.040695 22128.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013939168 PEPMASS=218.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxythiabendazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC2=C(C=C1)N=C(N2)C1=CSC=N1 INCHI=InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13) INCHIAUX=VNENJHUOPQAPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939168 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939168 SCANS=5387 53.038399 32343.929688 68.012901 53711.789062 80.049301 147959.40625 81.033302 143105.765625 108.044296 254588.046875 111.000999 27515.570312 120.044296 32146.539062 134.047394 41443.890625 147.055206 1113978.25 158.047394 26142.839844 159.055206 73858.328125 163.032303 34876.871094 174.066101 36643.460938 185.058197 42110.148438 190.043396 21621.109375 191.027206 1078066.5 218.038193 235764.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013939169 PEPMASS=218.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxythiabendazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC2=C(C=C1)N=C(N2)C1=CSC=N1 INCHI=InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13) INCHIAUX=VNENJHUOPQAPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939169 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939169 SCANS=5388 53.038502 86704.132812 68.012901 134290.25 80.049301 196318.375 81.033302 312969.8125 108.044197 251540.5 111.000999 25235.810547 119.060204 64809.25 120.044197 137031.078125 134.047302 76563.640625 147.055099 1206649.75 158.047302 47843.929688 159.055099 79173.210938 163.032303 26111.75 191.0271 349134.71875 218.037994 25513.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013939170 PEPMASS=218.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=5-Hydroxythiabendazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC2=C(C=C1)N=C(N2)C1=CSC=N1 INCHI=InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13) INCHIAUX=VNENJHUOPQAPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939170 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939170 SCANS=5389 52.917599 13536.169922 53.038399 160857.1875 63.0228 22349.529297 65.038399 33925.039062 68.012901 200129.5 78.033699 14327.160156 79.041496 26176.519531 80.049301 187062.59375 81.033302 414654.6875 83.990097 14107.740234 92.049301 40353.308594 96.044197 21056.929688 106.028603 17221.339844 108.044197 162564.65625 111.000999 18730.390625 111.0439 35222.101562 119.060204 85216.578125 120.044197 211809.0 121.039398 16205.94043 129.044601 13342.679688 134.047302 78008.8125 146.005798 12084.419922 147.055206 663108.9375 158.047302 42690.710938 159.055099 57803.511719 191.027206 65378.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013939171 PEPMASS=218.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="5-Hydroxythiabendazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC2=C(C=C1)N=C(N2)C1=CSC=N1 INCHI=InChI=1S/C10H7N3OS/c14-6-1-2-7-8(3-6)13-10(12-7)9-4-15-5-11-9/h1-5,14H,(H,12,13) INCHIAUX=VNENJHUOPQAPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939171 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939171 SCANS=5390 51.0228 27963.130859 52.030602 21982.869141 53.038399 119260.070312 63.0228 29876.320312 65.038399 37661.710938 68.012901 139886.40625 79.041496 18818.679688 80.049301 117774.632812 81.033302 218685.21875 92.049301 18141.349609 108.044197 129433.523438 111.0439 17131.289062 119.060204 34808.179688 120.044197 85544.21875 134.047302 38622.789062 147.055099 556956.125 147.695801 16450.019531 158.047302 22691.060547 159.055099 40689.890625 185.058105 15855.55957 191.0271 383950.59375 218.038101 72302.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013939172 PEPMASS=324.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole-tert-butylhydroxy; Hydroxy-tebuconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CO)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=OIKHXEKXIIAQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939172 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939172 SCANS=5391 52.917198 14795.330078 52.9188 20523.910156 52.9198 6398.120117 70.039497 3687371.25 70.044098 4326.890137 70.046303 2986.209961 70.185898 2680.199951 71.036697 4766.459961 71.0429 16770.710938 73.064499 10197.549805 125.015099 35220.871094 139.030396 33041.488281 151.030396 65198.058594 163.030502 19715.669922 165.046005 65646.679688 177.045898 23877.160156 179.0448 2628.429932 179.061707 142605.078125 181.041 41388.050781 188.099304 5717.509766 207.093094 9635.120117 219.093094 29714.720703 237.103699 13653.150391 306.134888 3603.280029 324.146912 2297598.25 325.149994 94334.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013939173 PEPMASS=324.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole-tert-butylhydroxy; Hydroxy-tebuconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CO)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=OIKHXEKXIIAQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939173 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939173 SCANS=5392 43.0289 13519.959961 57.069698 11315.040039 69.069702 10927.830078 70.039703 5222233.0 71.036697 12575.019531 71.042999 25286.480469 73.064499 30129.960938 125.015099 211195.71875 139.030807 98613.53125 151.030807 129336.632812 163.030807 52322.179688 165.046494 96536.726562 177.046494 36767.871094 179.062103 215577.65625 181.041397 118564.640625 219.093506 15934.089844 324.147797 97616.882812 END IONS BEGIN IONS TITLE=CCMSLIB00013939174 PEPMASS=324.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole-tert-butylhydroxy; Hydroxy-tebuconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CO)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=OIKHXEKXIIAQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939174 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939174 SCANS=5393 43.0177 11954.969727 43.0289 25352.949219 52.917301 11586.169922 52.918301 9326.370117 52.919399 6500.950195 55.054001 18446.429688 57.069698 13344.969727 69.069702 15723.480469 69.894302 5609.129883 70.039703 4957612.0 70.185898 5462.049805 71.036697 12983.709961 71.043098 24633.050781 73.064598 31866.810547 95.085197 4447.009766 103.054001 8938.419922 115.0541 8638.099609 116.061798 6376.5 125.015099 569314.0 126.018501 7661.330078 128.061905 28416.570312 129.069702 10997.669922 130.077606 13376.429688 139.030807 139131.65625 142.077606 10723.959961 143.085403 29993.109375 144.093201 50594.140625 145.064697 14748.269531 151.030807 167485.59375 153.046402 13168.490234 163.030899 74377.023438 165.046494 79888.578125 177.0466 24352.199219 179.062195 142816.390625 181.041397 86238.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013939175 PEPMASS=324.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole-tert-butylhydroxy; Hydroxy-tebuconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CO)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=OIKHXEKXIIAQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939175 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939175 SCANS=5394 43.0177 14931.120117 43.0289 39031.410156 52.9175 14600.870117 52.9189 10844.589844 55.054001 30404.230469 57.069698 10824.419922 69.069702 12055.0 70.039703 4638963.5 71.036797 12016.549805 71.042999 21119.449219 73.064598 24783.609375 103.054001 44238.230469 115.0541 30333.810547 116.061798 32437.480469 125.015099 923178.4375 126.0186 13596.509766 127.0541 6554.759766 128.061905 73322.546875 129.069702 42089.179688 130.077499 34356.28125 139.030807 122568.820312 142.077606 19921.5 143.085403 33383.378906 144.093307 81978.648438 145.064697 28868.550781 151.030807 135221.65625 155.060196 10356.25 163.030807 45416.28125 165.046494 42408.488281 177.0466 10749.410156 179.062103 43308.480469 181.041397 20518.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013939176 PEPMASS=324.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole-tert-butylhydroxy; Hydroxy-tebuconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CO)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=OIKHXEKXIIAQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939176 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939176 SCANS=5395 41.038399 6285.490234 43.0177 17110.980469 43.0289 61962.859375 52.917099 5828.720215 52.9179 11972.230469 52.9193 10562.910156 55.054001 35557.410156 57.069698 6696.959961 69.069702 8079.140137 69.894798 5592.52002 70.039703 4315692.5 70.185303 4818.040039 71.036797 11458.44043 71.042999 21029.300781 73.064598 15034.360352 89.0383 24449.779297 95.048897 8395.490234 98.999298 8617.410156 103.054001 91529.5 115.054001 56095.46875 116.061798 70220.046875 125.015099 1106421.25 126.018402 15424.820312 127.0541 11100.889648 128.061798 109490.023438 129.069702 87636.59375 130.077606 44615.300781 133.064606 5020.939941 139.030807 78530.359375 141.069901 6709.350098 142.077499 21754.070312 143.085297 17522.490234 144.093201 49208.109375 145.064697 35691.339844 151.030807 71766.359375 155.060303 12687.30957 163.030899 16949.320312 165.046494 14527.44043 179.061996 6251.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013939177 PEPMASS=324.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuconazole-tert-butylhydroxy; Hydroxy-tebuconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CO)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=OIKHXEKXIIAQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939177 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939177 SCANS=5396 41.038399 6558.629883 43.0177 16199.69043 43.0289 88098.90625 52.917099 7135.439941 52.918098 12498.860352 52.9193 8571.209961 55.054001 34818.488281 70.039703 4051762.0 71.036797 10604.049805 71.042999 18456.859375 73.064598 6565.359863 77.038399 6758.75 89.0383 80096.140625 90.046204 15975.240234 95.048897 22222.970703 98.999298 33815.128906 103.054001 118373.71875 115.054001 82236.640625 116.061798 95668.5 125.015099 1176413.625 126.018402 17283.050781 127.0541 15994.589844 128.061798 132657.484375 129.069702 114171.523438 130.077499 31174.400391 139.030807 35632.730469 141.069702 12578.009766 142.077499 16306.719727 143.085205 8134.5 144.093201 19164.400391 145.064697 32177.269531 151.030807 25507.349609 155.060196 12357.360352 END IONS BEGIN IONS TITLE=CCMSLIB00013939178 PEPMASS=324.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tebuconazole-tert-butylhydroxy; Hydroxy-tebuconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CO)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1 INCHI=InChI=1S/C16H22ClN3O2/c1-15(2,10-21)16(22,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=OIKHXEKXIIAQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939178 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939178 SCANS=5397 70.039703 3654738.75 77.038399 23061.160156 89.0383 163259.953125 90.046204 57183.738281 95.048897 32894.121094 98.999397 95803.226562 103.054001 65483.148438 115.0541 90852.40625 116.061798 54598.71875 125.015099 858148.9375 128.061905 116405.773438 129.069702 65025.121094 130.077499 23122.75 139.030807 65181.769531 144.093201 35346.71875 145.064804 27468.369141 147.667603 24231.919922 147.697403 27238.689453 151.030899 65340.601562 163.030807 24490.859375 165.046494 21748.320312 179.062103 30497.029297 END IONS BEGIN IONS TITLE=CCMSLIB00013939179 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetochlor_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C INCHI=InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=VTNQPKFIQCLBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939179 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939179 SCANS=5398 41.0383 3621.169922 52.916901 3402.580078 52.917599 9184.299805 52.918201 1018.559998 52.918999 6958.919922 52.9198 3142.399902 59.048801 295012.0625 90.010101 74036.117188 120.080704 5719.720215 131.085098 62449.078125 132.080597 6282.299805 133.088303 6327.509766 135.002594 2607.610107 146.095993 17023.130859 147.103806 7505.600098 148.111694 1158326.625 149.095703 45368.410156 149.115097 25330.669922 158.0961 6028.700195 160.111893 2520.949951 171.103302 1275.400024 188.1064 8583.019531 192.057098 7602.390137 194.072693 42334.421875 206.0728 46144.789062 210.067703 36110.589844 224.083405 1262128.375 225.086807 39293.550781 240.114899 7493.790039 270.125488 17757.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013939180 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetochlor_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C INCHI=InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=VTNQPKFIQCLBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939180 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939180 SCANS=5399 41.0383 53855.511719 59.048801 277613.25 76.9785 16172.169922 90.010101 138904.0 120.080399 20371.919922 131.085205 73003.0 132.080399 36469.140625 133.088303 115039.898438 134.095993 9558.889648 145.088394 6738.5 146.096207 24872.300781 147.103897 32392.089844 148.111801 1412752.625 149.095795 146821.3125 149.115204 27438.210938 158.0961 19559.380859 160.111603 12141.219727 170.096207 7960.600098 171.104004 7991.390137 188.106598 10250.120117 192.057205 15097.969727 194.0728 17880.820312 206.072998 43776.25 210.067902 8700.089844 224.083496 188086.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013939181 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetochlor_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C INCHI=InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=VTNQPKFIQCLBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939181 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939181 SCANS=5400 41.038399 39380.570312 48.983799 17105.509766 52.9174 8520.040039 52.918201 6037.52002 59.048901 155910.3125 76.9786 25595.160156 90.010201 97404.320312 91.054001 24966.199219 105.069702 8979.900391 116.061897 4897.859863 117.0569 6048.759766 119.085297 8293.360352 120.080597 20986.960938 129.069595 5502.549805 131.073395 9943.200195 131.085297 38116.238281 132.080597 68825.46875 133.088394 539453.6875 134.094696 12600.25 143.072601 6434.930176 144.080704 12399.820312 145.088394 11993.120117 146.096207 14756.05957 147.104095 23438.539062 148.111893 890107.5 149.095901 97048.796875 149.115402 17971.740234 158.096207 15250.30957 159.104004 5588.470215 160.111694 6060.959961 170.096298 11417.269531 171.103897 9382.75 173.083496 7136.850098 192.057404 9345.259766 206.072998 11389.790039 224.083801 10267.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013939182 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetochlor_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C INCHI=InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=VTNQPKFIQCLBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939182 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939182 SCANS=5401 41.038399 28271.150391 48.983799 32844.621094 52.9174 5788.410156 52.918201 7230.220215 52.918999 7695.200195 59.048901 72165.8125 75.994698 5026.279785 76.9786 21745.929688 90.0103 59205.5 91.054001 42835.011719 105.069603 20927.660156 115.054001 6905.350098 116.061798 12274.339844 117.057098 14656.959961 117.069504 6034.589844 118.064903 15182.769531 119.085503 6970.370117 120.080498 16670.429688 129.069504 7077.029785 130.065094 11119.150391 131.072998 12048.070312 131.085297 12319.69043 132.080597 133518.34375 133.088394 840968.8125 134.092697 13597.950195 143.0728 7812.009766 144.080704 19747.060547 145.088394 9914.980469 146.096207 12775.330078 147.104004 6049.060059 148.112 321449.53125 149.095901 33483.109375 149.115494 6060.819824 156.080597 6344.930176 157.088501 5909.459961 158.096405 8175.529785 170.096298 5312.649902 171.104095 8509.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013939183 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetochlor_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C INCHI=InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=VTNQPKFIQCLBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939183 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939183 SCANS=5402 41.038399 21976.740234 48.983799 47418.871094 52.917099 6533.0 52.9179 5010.080078 52.9193 7483.589844 59.048901 29446.560547 76.978699 12068.139648 79.054001 5754.649902 90.010201 35538.730469 91.053902 67575.09375 95.048897 5388.910156 103.0541 7816.569824 105.069603 23935.039062 106.064903 11842.400391 115.0541 19121.800781 116.061699 15932.469727 117.057098 34456.199219 117.069702 12375.549805 118.064903 45759.808594 119.0728 4979.830078 120.080498 13792.150391 129.069504 5844.839844 130.065002 16573.990234 131.072998 11691.049805 132.080597 262365.375 133.088394 687172.5 134.092194 10953.419922 143.0728 6925.720215 144.080597 22850.0 146.096298 10107.179688 147.676804 4777.919922 147.695801 5187.879883 148.112 80115.53125 149.095993 7155.180176 156.080505 6909.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013939184 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetochlor_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C INCHI=InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=VTNQPKFIQCLBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939184 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939184 SCANS=5403 41.038399 21706.109375 48.9837 74112.570312 52.917099 5743.120117 52.918098 13250.19043 59.048901 16665.199219 65.0383 5743.049805 76.978699 7766.419922 79.0541 11789.339844 90.0103 21390.439453 91.054001 117710.21875 93.057098 6218.290039 95.048897 16431.669922 103.054199 13246.530273 105.069702 32543.400391 106.064903 31463.5 106.077499 11952.599609 115.054001 50949.820312 116.061897 18474.460938 117.057098 86473.132812 117.069397 15982.589844 118.064903 91817.492188 119.072701 7141.240234 120.080399 5383.299805 128.061707 7306.830078 130.065002 32370.820312 131.072906 12619.660156 132.080597 457935.75 133.088394 449173.34375 134.091995 5356.330078 143.072906 9979.120117 144.080597 24430.599609 148.111893 20321.970703 156.080597 6079.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013939185 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetochlor_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C INCHI=InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=VTNQPKFIQCLBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939185 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939185 SCANS=5404 48.9837 60434.421875 59.048901 31507.439453 65.0383 20177.720703 90.010201 35040.21875 91.054001 94799.023438 95.048897 21123.380859 105.069603 30424.509766 106.064903 22001.240234 115.054001 44714.011719 117.057098 90434.289062 118.064903 42008.371094 130.065002 26128.560547 132.080597 219924.515625 133.088394 473290.40625 147.676407 20927.320312 148.111893 165981.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013939186 PEPMASS=358.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenvinphos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 INCHIAUX=FSAVDKDHPDSCTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939186 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939186 SCANS=5405 52.916599 4408.419922 52.9174 6618.189941 52.918201 9203.870117 52.918999 11096.769531 52.919701 3727.75 81.981697 4598.390137 98.984001 1115202.5 109.0047 7648.950195 116.994598 36531.089844 127.015404 2292668.75 128.018707 8216.980469 145.026001 15011.269531 154.566605 3386.070068 155.046707 3387513.75 155.528702 3601.290039 156.050003 32957.558594 169.968506 23054.560547 204.937103 1094230.625 205.940201 18529.359375 330.945099 15520.360352 358.976715 16229.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013939187 PEPMASS=358.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenvinphos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 INCHIAUX=FSAVDKDHPDSCTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939187 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939187 SCANS=5406 52.917301 3945.840088 52.918499 3956.27002 52.919498 2087.570068 80.973701 3314.139893 81.9813 2322.0 98.984001 2602403.75 109.004799 14875.669922 116.994499 9238.120117 127.015297 1621986.0 127.025803 2006.359985 128.0186 6761.759766 145.025894 2506.050049 155.0466 591236.0 156.050003 4254.410156 169.968307 246215.046875 170.971893 3280.100098 204.937103 1148613.625 205.940506 19256.939453 240.2323 1694.449951 END IONS BEGIN IONS TITLE=CCMSLIB00013939188 PEPMASS=358.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenvinphos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 INCHIAUX=FSAVDKDHPDSCTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939188 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939188 SCANS=5407 52.916801 4519.319824 52.917801 10912.679688 52.9189 9254.179688 52.919701 3400.320068 80.973701 5136.660156 81.9814 1610.48999 98.739197 2846.659912 98.976997 1358.329956 98.984001 3646600.5 98.991302 1407.719971 99.229698 3672.189941 109.004898 13663.44043 116.994598 12155.94043 127.015297 543855.3125 128.018494 1211.0 154.661499 1198.069946 154.675903 1434.880005 155.0466 57124.121094 158.975998 2102.51001 168.960602 16811.900391 169.968307 1081097.625 170.971603 18024.080078 186.969803 1350.060059 196.966095 2507.399902 204.937103 781768.1875 205.940399 13151.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013939189 PEPMASS=358.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenvinphos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 INCHIAUX=FSAVDKDHPDSCTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939189 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939189 SCANS=5408 52.916801 5923.939941 52.9179 8830.540039 52.919102 13154.580078 52.919998 874.869995 64.978699 948.909973 80.973602 5116.209961 81.9814 1298.969971 98.014801 1743.5 98.740196 3487.370117 98.984001 3727970.25 98.991302 1142.77002 99.2286 3203.860107 109.004898 10973.030273 110.963203 6147.450195 116.994499 12633.549805 122.999496 4805.490234 127.015297 98530.8125 132.9841 6864.22998 134.999207 1425.130005 150.994507 8572.139648 154.675507 1170.97998 155.0466 2411.189941 158.976196 5816.72998 168.960602 74617.789062 169.004196 1566.109985 169.419601 1367.22998 169.968307 1830825.5 170.520004 1503.439941 170.971603 32857.609375 186.970901 7470.759766 196.966705 12373.650391 204.937103 263394.90625 205.940201 3177.48999 END IONS BEGIN IONS TITLE=CCMSLIB00013939190 PEPMASS=358.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenvinphos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 INCHIAUX=FSAVDKDHPDSCTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939190 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939190 SCANS=5409 52.917301 10690.169922 52.917999 2201.689941 52.918701 7907.149902 52.919601 7200.859863 62.9627 2769.5 80.973396 7520.299805 98.0149 10160.879883 98.739601 5015.629883 98.983902 3486525.5 99.229202 4654.259766 109.0047 6855.75 110.962997 39746.429688 116.994499 12524.129883 122.999397 23408.949219 127.015297 11904.459961 132.983795 46007.640625 133.991501 7818.600098 134.999405 5376.25 150.9944 20139.029297 153.009995 1664.420044 154.661301 1780.939941 158.976196 9104.44043 163.005402 2826.23999 168.960602 135367.359375 169.004807 4291.790039 169.418594 2733.01001 169.968307 2107876.5 170.520905 2918.47998 170.971695 38635.121094 186.9711 13211.929688 196.966705 17685.269531 204.937195 57233.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939191 PEPMASS=358.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenvinphos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 INCHIAUX=FSAVDKDHPDSCTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939191 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939191 SCANS=5410 52.917198 10772.629883 52.9184 11704.780273 52.919498 5917.390137 62.962799 6441.209961 77.0019 6376.970215 80.973297 11704.349609 89.0383 3566.469971 98.014801 52249.421875 98.740097 5272.839844 98.983803 3226242.75 99.022499 16673.949219 99.228996 4842.209961 107.976196 2654.090088 108.983704 6945.259766 109.0047 4566.950195 110.962898 90080.273438 116.994499 11288.950195 122.999298 48209.210938 124.007202 4629.629883 125.015198 5891.72998 132.983704 143419.171875 133.991394 42513.570312 134.999298 26265.980469 150.9944 21147.759766 152.001694 2552.050049 153.009903 10814.450195 158.976196 7552.089844 163.005493 19357.720703 168.960602 120977.101562 169.004898 4025.439941 169.419098 2835.159912 169.968307 2066360.75 170.520493 2537.889893 170.971603 38274.96875 186.970993 12549.150391 196.966599 14267.049805 204.937302 7763.569824 END IONS BEGIN IONS TITLE=CCMSLIB00013939192 PEPMASS=358.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chlorfenvinphos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 INCHIAUX=FSAVDKDHPDSCTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939192 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939192 SCANS=5411 62.962898 17917.300781 74.014999 12032.25 75.022797 6024.009766 77.001999 37182.089844 80.973396 25873.349609 89.038399 10775.169922 98.0149 220283.4375 98.739601 5659.549805 98.984001 3292480.75 99.022598 175378.9375 99.229301 5710.5 107.975998 25318.810547 108.983803 28114.630859 109.004799 6088.819824 110.963097 36701.820312 116.994499 12586.219727 117.033096 4301.450195 122.999397 21130.480469 124.007301 7362.899902 125.015198 12944.870117 127.015297 87289.203125 132.983795 100790.007812 133.991592 72309.492188 134.999405 83209.390625 147.664307 13972.799805 147.672897 19394.439453 147.679306 8724.030273 147.695801 19804.599609 147.7043 19027.089844 147.712402 6763.120117 150.9944 10259.19043 153.009903 25303.060547 155.0466 4676.0 158.976303 4610.27002 163.0056 53673.859375 168.960495 68465.046875 169.968201 1758251.5 170.971603 31451.730469 186.970901 9077.860352 196.966507 11517.44043 204.937103 243532.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013939193 PEPMASS=174.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desisopropylatrazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(N)=NC(Cl)=N1 INCHI=InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) INCHIAUX=IVENSCMCQBJAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939193 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939193 SCANS=5412 68.024002 46816.511719 71.060097 44516.75 79.005402 371776.625 96.055298 422714.65625 104.000702 116795.046875 132.032104 545034.0 138.077194 105062.757812 146.022598 253539.390625 146.037704 41453.070312 174.033493 74252.65625 174.054001 4660331.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939194 PEPMASS=174.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desisopropylatrazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(N)=NC(Cl)=N1 INCHI=InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) INCHIAUX=IVENSCMCQBJAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939194 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939194 SCANS=5413 43.028801 83866.757812 57.044601 11100.780273 61.979 21428.699219 68.024002 387277.5 71.059998 222554.265625 79.005402 678230.5625 90.010201 38765.699219 96.055298 938137.375 99.042503 19351.990234 104.000702 743401.75 110.045799 82321.242188 131.014603 20924.449219 132.032104 866455.75 138.077194 155049.453125 146.022598 353478.03125 146.037598 26099.630859 174.033997 12718.040039 174.054001 1109949.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939195 PEPMASS=174.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Desisopropylatrazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(N)=NC(Cl)=N1 INCHI=InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) INCHIAUX=IVENSCMCQBJAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939195 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939195 SCANS=5414 42.021 8546.769531 43.0289 595387.25 43.030998 7793.859863 53.013302 5038.160156 57.044498 6030.25 61.979 531450.1875 68.024101 739886.125 71.060097 41912.109375 79.005501 109828.726562 86.974098 3005.110107 96.055298 25764.679688 104.000801 224548.140625 110.045998 4703.439941 132.032303 6263.359863 146.022507 3234.02002 147.6651 14384.780273 147.6754 27406.259766 147.696899 22588.279297 147.7061 20345.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013939196 PEPMASS=174.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desisopropylatrazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(N)=NC(Cl)=N1 INCHI=InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) INCHIAUX=IVENSCMCQBJAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939196 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939196 SCANS=5415 43.028801 292476.875 57.044498 17284.259766 61.978901 104748.8125 68.024002 932061.625 71.060097 288009.09375 79.005402 546099.3125 90.010201 25691.279297 96.055298 531493.3125 104.000702 1174862.25 110.045898 71614.648438 131.014496 14143.05957 132.032104 328853.34375 138.077194 50803.648438 146.022598 133247.484375 174.054001 116577.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013939197 PEPMASS=174.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desisopropylatrazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(N)=NC(Cl)=N1 INCHI=InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) INCHIAUX=IVENSCMCQBJAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939197 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939197 SCANS=5416 43.0289 529619.8125 61.979 273594.21875 68.024101 1147881.625 71.060097 171786.546875 79.005501 350251.65625 96.055298 149010.4375 104.000801 847635.125 110.045898 28866.910156 132.032196 53615.519531 146.022705 25499.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013939198 PEPMASS=174.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desisopropylatrazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(N)=NC(Cl)=N1 INCHI=InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) INCHIAUX=IVENSCMCQBJAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939198 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939198 SCANS=5417 43.0289 650066.125 43.030998 20907.779297 57.044498 13127.19043 61.979 463945.5 68.024101 1078543.75 71.060097 69313.75 79.005501 193918.9375 96.055397 27514.140625 104.000801 364769.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939199 PEPMASS=174.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desisopropylatrazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(N)=NC(Cl)=N1 INCHI=InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) INCHIAUX=IVENSCMCQBJAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939199 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939199 SCANS=5418 43.0289 668429.75 43.030998 21553.519531 61.979 604514.875 68.024101 957668.25 71.060097 20294.380859 79.005501 94485.789062 104.000801 122786.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013939200 PEPMASS=397.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC(Cl)=C(CCNC(=O)C2=CC=CC=C2C(F)(F)F)N=C1 INCHI=InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) INCHIAUX=KVDJTXBXMWJJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939200 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939200 SCANS=5419 52.916801 9438.110352 52.917702 15698.709961 52.919201 23977.810547 150.034805 3591.790039 170.041107 294600.1875 173.020798 1460129.25 174.024002 15814.139648 190.047195 614124.25 191.049805 5930.660156 208.013397 3496173.0 209.016602 44860.089844 357.041504 4185.959961 377.047485 9710.849609 379.042603 21008.550781 397.053497 1558379.25 398.056396 49615.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013939201 PEPMASS=397.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC(Cl)=C(CCNC(=O)C2=CC=CC=C2C(F)(F)F)N=C1 INCHI=InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) INCHIAUX=KVDJTXBXMWJJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939201 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939201 SCANS=5420 52.9165 2244.219971 52.9175 6876.419922 52.918201 2000.609985 52.918999 3831.669922 52.9198 2430.929932 52.920502 1552.199951 52.921101 901.809998 68.995003 814.809998 130.028793 17813.359375 145.026199 27728.599609 150.034897 57253.128906 154.6633 1183.27002 154.675903 964.969971 170.041199 560956.0625 170.057007 890.48999 171.044296 7006.100098 172.456299 4557.120117 173.020798 3901736.5 173.588394 4032.330078 174.024094 54723.359375 190.047302 232808.109375 207.269699 3668.060059 208.013504 3403727.25 208.761703 4235.580078 209.016693 49877.109375 397.053406 41863.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013939202 PEPMASS=397.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC(Cl)=C(CCNC(=O)C2=CC=CC=C2C(F)(F)F)N=C1 INCHI=InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) INCHIAUX=KVDJTXBXMWJJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939202 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939202 SCANS=5421 52.917 8839.490234 52.917599 5591.970215 52.9184 4734.100098 52.919201 7955.149902 52.919899 6122.569824 130.028702 112247.757812 145.025894 238690.328125 150.034897 145243.265625 170.041306 310293.84375 171.044403 2692.100098 172.037003 14475.959961 172.455994 5077.600098 173.020798 5059200.5 173.588699 5404.870117 174.024094 74663.148438 190.047501 19134.320312 196.014603 3110.399902 207.268906 2098.02002 208.013504 2592989.5 209.016693 36416.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013939203 PEPMASS=397.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC(Cl)=C(CCNC(=O)C2=CC=CC=C2C(F)(F)F)N=C1 INCHI=InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) INCHIAUX=KVDJTXBXMWJJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939203 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939203 SCANS=5422 50.015499 922.890015 52.916698 3996.810059 52.917301 2002.650024 52.9179 12180.950195 52.918701 7656.959961 52.919601 5474.910156 68.994797 2266.649902 75.023201 2487.300049 130.028702 252726.515625 130.038696 4694.22998 131.032394 1307.329956 145.025894 1447271.375 146.029404 15944.349609 150.035004 118321.78125 152.030594 16689.130859 154.661499 1973.209961 154.675598 1679.189941 164.031494 3728.23999 170.041306 89898.882812 170.057907 1970.180054 172.037003 128039.703125 172.456802 5406.47998 173.020905 4549446.0 173.585205 3604.800049 173.5914 1427.170044 174.0242 67378.796875 181.998306 2328.070068 190.048294 1725.609985 196.013794 4440.850098 208.013596 1991440.25 208.763199 1218.810059 209.016693 28395.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013939204 PEPMASS=397.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC(Cl)=C(CCNC(=O)C2=CC=CC=C2C(F)(F)F)N=C1 INCHI=InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) INCHIAUX=KVDJTXBXMWJJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939204 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939204 SCANS=5423 52.916698 6034.490234 52.9175 6986.669922 52.918301 8684.820312 52.919102 8751.070312 68.994598 9796.55957 75.023102 4381.180176 95.029198 4349.02002 113.039597 9761.139648 120.044296 9069.820312 122.040001 4731.660156 123.035301 6985.109863 125.0196 10319.580078 130.028702 286309.4375 130.039398 19879.189453 144.593903 4263.339844 145.025894 3735707.25 145.460403 5046.189941 146.029297 46319.359375 150.034897 51810.789062 152.030594 88986.421875 164.031693 33718.308594 170.041199 29705.699219 172.036804 413180.4375 173.020798 2855709.75 174.024094 41024.429688 181.997696 11901.910156 197.992493 8442.580078 208.013397 1281531.75 209.016693 18047.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939205 PEPMASS=397.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluopyram_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC(Cl)=C(CCNC(=O)C2=CC=CC=C2C(F)(F)F)N=C1 INCHI=InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) INCHIAUX=KVDJTXBXMWJJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939205 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939205 SCANS=5424 52.917099 9346.480469 52.918598 10894.969727 52.919498 9087.240234 68.994598 22724.550781 75.004097 10347.55957 75.023003 12014.30957 92.049301 5617.149902 95.029099 14076.410156 96.044098 10886.490234 98.039902 5583.859863 102.033897 10130.709961 104.049301 10258.379883 113.039597 59022.480469 119.010101 3462.379883 120.044296 29692.789062 122.039902 19325.009766 123.035202 44808.21875 125.019699 59553.421875 130.028702 217129.984375 130.039703 43090.46875 144.592896 7310.709961 145.025894 5522127.0 145.460999 7772.959961 146.029297 61108.691406 148.039001 9847.69043 150.035004 26247.769531 152.030594 191440.3125 153.037796 10558.099609 160.996307 6457.180176 164.031693 97335.617188 170.041306 35410.519531 171.029495 4452.560059 172.036804 546151.375 173.020798 1188757.5 174.024094 15607.700195 179.982193 6547.220215 181.997803 22741.980469 188.006897 5471.77002 197.992599 15915.349609 208.013504 586485.125 209.016907 7239.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013939206 PEPMASS=397.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluopyram_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C1=CC(Cl)=C(CCNC(=O)C2=CC=CC=C2C(F)(F)F)N=C1 INCHI=InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) INCHIAUX=KVDJTXBXMWJJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939206 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939206 SCANS=5425 57.0135 8836.509766 68.994598 28021.810547 74.015099 10155.570312 75.003998 54037.199219 75.022797 105700.960938 81.013397 9237.799805 93.033401 11480.259766 95.010201 19944.0 95.029099 100078.171875 99.004097 16024.150391 102.033798 24405.529297 103.041603 7166.490234 104.013 13633.549805 104.0494 12184.280273 113.039597 302810.4375 119.010201 26759.529297 120.044403 35232.789062 122.040001 17157.490234 123.035301 218911.46875 125.019699 244720.421875 126.014801 12345.240234 130.028702 174950.90625 130.039795 40663.0 145.025894 3712131.0 146.019394 10038.849609 146.029404 34298.019531 147.661301 11480.290039 147.668198 11323.419922 147.672394 16276.179688 147.678497 14996.299805 147.695694 24365.310547 147.704102 23595.220703 147.711807 7293.290039 150.034897 75813.890625 152.030594 116990.71875 153.037903 9058.339844 164.031693 69711.117188 170.041199 109549.0625 172.036896 284282.03125 173.020798 3070715.5 174.0242 45620.511719 181.997803 16598.310547 197.992798 10005.150391 208.013504 1734820.25 209.0168 25059.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013939207 PEPMASS=376.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prochloraz_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1 INCHI=InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 INCHIAUX=TVLSRXXIMLFWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939207 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939207 SCANS=5426 60.0443 40322.859375 70.028603 455599.03125 70.065002 145760.78125 85.088501 57784.539062 201.982101 47995.191406 222.947906 51953.980469 239.974396 353604.3125 244.029099 82210.179688 265.953796 390826.75 280.00589 136551.703125 283.964294 50502.679688 308.000702 1941646.0 309.003998 41565.441406 END IONS BEGIN IONS TITLE=CCMSLIB00013939208 PEPMASS=376.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prochloraz_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1 INCHI=InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 INCHIAUX=TVLSRXXIMLFWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939208 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939208 SCANS=5427 41.038502 97574.867188 42.033699 66489.1875 43.0541 123634.179688 56.049301 54330.699219 70.028603 1260936.375 70.064903 802166.4375 85.088402 203963.125 113.083298 33213.308594 174.9711 76162.703125 194.916397 77567.546875 201.981995 148267.90625 222.9478 145389.484375 237.958496 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INCHIAUX=TVLSRXXIMLFWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939213 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939213 SCANS=5432 56.049198 125009.21875 70.028503 491637.90625 70.064796 390346.09375 82.944702 40379.210938 106.944801 35322.078125 107.975899 35085.511719 125.015099 21701.380859 132.960495 56036.148438 147.675507 31570.839844 147.696793 23894.289062 158.976196 35871.808594 161.963196 63567.0 166.9216 138626.515625 174.9711 25583.589844 179.929504 28018.509766 194.916595 96986.453125 196.932205 36578.300781 222.947998 39895.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013939214 PEPMASS=284.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolachlor_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 INCHI=InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 INCHIAUX=WVQBLGZPHOPPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939214 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939214 SCANS=5433 45.033401 6382.319824 52.805199 1176.01001 52.916801 2747.23999 52.9174 8625.719727 52.9179 6270.040039 52.918499 8932.509766 52.919201 7825.640137 52.919998 2856.399902 55.2728 1046.449951 57.798901 1100.959961 62.952 1050.530029 73.060204 1610.040039 73.064598 192389.46875 79.905403 1153.630005 94.891998 1071.900024 102.163803 1327.579956 108.4757 1137.430054 110.536301 1323.969971 113.419701 1263.430054 134.095901 4633.759766 146.096893 6345.759766 158.096497 1283.890015 160.111893 2429.01001 175.133698 1300.469971 176.143204 383466.34375 177.147705 1290.420044 184.0513 5857.089844 194.072906 10434.790039 212.083496 154238.984375 251.125595 9991.070312 252.114807 10451038.0 253.117905 239039.34375 284.141205 299928.53125 284.175995 3334.610107 284.294891 5611.279785 285.143585 3362.300049 END IONS BEGIN IONS TITLE=CCMSLIB00013939215 PEPMASS=284.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolachlor_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 INCHI=InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 INCHIAUX=WVQBLGZPHOPPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939215 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939215 SCANS=5434 45.033401 45726.300781 73.064697 265228.59375 134.096405 107828.859375 146.096405 107320.789062 158.096405 65021.128906 160.112106 86193.96875 176.143295 2598742.0 177.1465 45535.488281 184.052307 80418.367188 194.072998 72241.828125 212.083603 153150.9375 252.114899 4739412.5 253.117905 111457.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013939216 PEPMASS=284.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolachlor_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 INCHI=InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 INCHIAUX=WVQBLGZPHOPPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939216 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939216 SCANS=5435 45.033401 97534.859375 48.983898 63896.820312 73.064697 223543.40625 76.978798 148157.59375 91.054199 75773.671875 108.080704 47778.039062 117.069901 59436.28125 119.085503 109440.28125 120.080704 91377.539062 131.072998 50656.140625 132.080795 75636.078125 133.088593 240369.34375 134.096405 843181.1875 143.072906 62067.078125 144.080795 63561.171875 145.088593 103798.710938 146.096405 358763.25 147.104095 65489.960938 148.112106 115694.632812 158.096405 222443.953125 159.104202 103632.28125 160.112106 335007.25 162.091293 67442.523438 174.127899 49437.910156 176.143295 3892981.75 177.146606 76125.859375 184.052399 241387.78125 194.073105 107590.617188 212.083694 126925.710938 252.115005 1145522.125 END IONS BEGIN IONS TITLE=CCMSLIB00013939217 PEPMASS=284.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolachlor_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 INCHI=InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 INCHIAUX=WVQBLGZPHOPPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939217 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939217 SCANS=5436 41.038502 61615.011719 45.033401 152344.765625 48.983898 147300.859375 73.064598 148789.6875 76.978699 168601.65625 91.0541 286840.25 108.080704 178990.015625 109.064697 98454.796875 117.069801 201963.90625 118.065002 88144.523438 119.072899 188735.1875 119.085403 172728.546875 120.080704 233425.796875 130.065094 81171.828125 131.072906 137355.6875 132.080704 219597.453125 133.088501 682624.5625 134.096298 1337017.25 143.072906 134429.65625 144.080704 178970.125 145.088593 170298.515625 146.096405 486993.9375 147.104095 91568.671875 148.112 145886.5 158.096405 241708.640625 159.104202 151902.890625 160.112106 424908.8125 162.091293 80405.078125 176.143295 1606435.75 184.052399 222881.328125 252.115097 101725.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013939218 PEPMASS=284.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolachlor_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 INCHI=InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 INCHIAUX=WVQBLGZPHOPPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939218 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939218 SCANS=5437 41.038502 79553.75 45.033401 195590.6875 48.983898 197630.640625 73.064697 82952.132812 76.978699 110565.039062 79.0541 59164.210938 91.0541 604175.8125 93.057198 60332.519531 93.069801 90009.296875 95.049004 51343.191406 103.054199 77660.226562 104.061996 55294.378906 105.069801 81092.476562 106.065102 51588.519531 107.072899 48332.210938 107.085503 40386.371094 108.080704 283346.53125 109.064697 114697.109375 115.054199 141798.828125 117.057404 47289.53125 117.069801 284997.90625 118.065102 170280.09375 119.072899 415403.78125 119.085297 134694.96875 120.080704 269995.0 129.069901 26240.939453 130.065201 155477.3125 131.072998 258153.0625 131.085098 39365.96875 132.080795 422316.4375 133.088501 758007.5625 134.096405 803155.9375 143.072906 170061.0 144.080795 295514.5 145.088593 221716.015625 146.060104 34322.769531 146.096405 440979.90625 147.104004 50378.878906 148.112 80982.5625 158.096405 170143.328125 159.104202 105119.0625 160.112106 298807.375 162.0914 45375.0 176.143402 304432.5 184.052399 84580.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013939219 PEPMASS=284.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metolachlor_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 INCHI=InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 INCHIAUX=WVQBLGZPHOPPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939219 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939219 SCANS=5438 41.038399 79544.1875 45.033298 209944.0625 48.9837 217984.890625 65.0383 60638.171875 73.064598 42859.820312 76.9786 60029.691406 77.038399 48803.328125 79.054001 83732.117188 91.054001 899407.375 93.057098 154394.546875 93.069603 94292.59375 95.048897 134105.9375 103.054001 113725.171875 104.061798 89387.921875 105.069702 95267.429688 106.064903 82174.0625 107.0728 72044.84375 108.080597 254284.453125 109.064598 90502.382812 115.0541 257439.46875 117.057198 108656.546875 117.069702 247910.421875 118.065002 259293.53125 119.0728 493964.65625 119.084999 75510.4375 120.080597 204028.78125 130.065094 260023.140625 131.072906 361671.0625 132.080704 568112.3125 133.088501 469137.3125 134.096298 279109.875 143.072906 166748.375 144.080704 374944.90625 145.088593 230186.0625 146.096298 289450.40625 158.096405 120409.5 159.104202 45950.789062 160.112106 129793.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013939220 PEPMASS=284.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metolachlor_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1 INCHI=InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 INCHIAUX=WVQBLGZPHOPPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939220 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939220 SCANS=5439 48.983898 160960.765625 51.0229 34050.589844 65.038399 146610.234375 73.064598 63172.960938 76.978699 72924.28125 77.038399 97680.6875 78.046303 44088.539062 79.0541 53898.300781 91.0541 646573.5625 93.057198 135802.015625 93.069702 48272.21875 95.049004 153119.515625 103.0541 106244.507812 104.061897 47221.371094 105.069801 65319.128906 106.065002 79860.0625 107.072899 36980.660156 108.080704 137205.265625 109.064697 63796.949219 115.0541 216348.96875 117.057198 144224.34375 117.069801 148632.234375 118.065002 179253.328125 119.072899 235472.0625 119.085297 80190.039062 120.080704 149201.078125 130.065094 293181.9375 131.072906 200469.65625 132.080704 290157.15625 133.088501 361221.15625 134.096298 557393.75 143.072906 133373.890625 144.080704 260152.03125 145.088501 138451.765625 146.096298 268574.53125 147.103897 38097.148438 148.112 61221.511719 158.096298 134473.0 159.104095 69531.796875 160.112 198630.75 162.091293 35439.0 176.143204 842320.75 184.052307 102321.242188 252.114899 104708.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013939221 PEPMASS=209.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid-N- desmethyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C\C(NCC1=CC=C(Cl)N=C1)=N/C#N INCHI=InChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14) INCHIAUX=AYEAUPRZTZWBBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939221 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939221 SCANS=5440 42.033699 42206.28125 126.010399 8144912.0 127.016899 61609.691406 128.026001 34923.441406 132.055496 46189.828125 141.021301 174627.09375 146.071198 26065.919922 165.021301 82444.46875 167.037003 92714.5625 168.032104 482492.1875 173.082001 29901.609375 182.047897 64354.089844 192.032104 129544.382812 209.058807 1258930.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939222 PEPMASS=209.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid-N- desmethyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C\C(NCC1=CC=C(Cl)N=C1)=N/C#N INCHI=InChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14) INCHIAUX=AYEAUPRZTZWBBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939222 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939222 SCANS=5441 42.0336 63249.308594 81.033302 20347.960938 90.0336 197348.34375 91.041496 25094.429688 98.999397 85393.140625 126.0103 8070720.0 127.0177 192377.296875 132.055405 35872.78125 133.063293 15561.349609 141.021301 97825.1875 144.020996 93619.757812 146.071198 29335.720703 165.021301 60635.410156 167.036896 44167.5 168.032104 109130.757812 192.032104 22904.609375 209.058899 36189.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013939223 PEPMASS=209.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid-N- desmethyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C\C(NCC1=CC=C(Cl)N=C1)=N/C#N INCHI=InChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14) INCHIAUX=AYEAUPRZTZWBBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939223 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939223 SCANS=5442 42.0336 59761.25 52.9179 8230.419922 63.0228 43327.070312 65.038399 17608.359375 72.983803 52117.339844 80.049301 18337.929688 81.033302 95411.820312 90.0336 893300.9375 91.041496 153259.90625 98.999397 561649.125 105.044601 30655.220703 108.044197 79564.289062 109.052101 20610.789062 114.0103 7191.140137 125.659302 7076.910156 126.010399 6264428.5 127.017899 247922.890625 129.044693 6952.299805 131.060303 21916.900391 132.055405 15465.009766 132.067703 7989.299805 133.063202 11159.429688 141.021301 51429.679688 144.020996 252735.90625 146.071198 26118.410156 149.070801 9893.179688 151.005707 8623.389648 156.055603 12290.280273 165.021393 35597.769531 167.037003 21266.429688 168.032196 11755.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013939224 PEPMASS=209.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid-N- desmethyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C\C(NCC1=CC=C(Cl)N=C1)=N/C#N INCHI=InChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14) INCHIAUX=AYEAUPRZTZWBBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939224 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939224 SCANS=5443 42.0336 53220.828125 48.983799 6198.629883 52.918301 8574.959961 52.9193 7964.569824 63.022701 169609.125 64.017998 16342.799805 64.030602 6023.740234 65.0383 49632.871094 72.983704 273305.09375 78.0336 13307.879883 80.049202 38053.878906 81.033203 173685.515625 90.0336 1545846.5 91.041397 383996.34375 92.0494 6577.740234 96.044197 10798.120117 98.999298 1509406.625 100.002602 7769.47998 104.049301 10786.530273 105.044502 35820.070312 108.044197 143013.703125 109.052002 78144.90625 114.0103 8721.639648 123.055099 8160.870117 123.994598 6282.560059 126.0103 3496906.5 127.017899 210025.203125 129.044495 12135.75 131.060303 22092.189453 132.067795 6749.77002 141.021194 20390.199219 144.020996 242010.78125 146.071198 16234.870117 147.055206 6257.169922 165.021301 12828.410156 167.037003 8975.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013939225 PEPMASS=209.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid-N- desmethyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C\C(NCC1=CC=C(Cl)N=C1)=N/C#N INCHI=InChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14) INCHIAUX=AYEAUPRZTZWBBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939225 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939225 SCANS=5444 42.0336 50368.660156 48.983799 21077.830078 52.9184 8959.599609 54.0462 7786.22998 55.0289 8365.839844 63.022701 364848.21875 64.017899 48995.339844 64.030502 21941.789062 65.0383 68091.382812 72.983704 856514.1875 74.999397 13840.269531 78.0336 22195.550781 80.049202 35276.941406 81.033203 167968.109375 90.0336 1512773.25 91.041397 553992.125 92.049301 14932.519531 95.048897 9073.530273 96.044197 19640.970703 98.999397 2058910.375 100.002701 10344.209961 104.049301 11346.25 105.044502 27518.400391 108.044197 134295.65625 109.052002 107038.117188 126.0103 1393945.0 127.018097 122482.679688 129.044495 8805.780273 131.060196 16157.040039 144.020996 125353.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013939226 PEPMASS=209.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid-N- desmethyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C\C(NCC1=CC=C(Cl)N=C1)=N/C#N INCHI=InChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14) INCHIAUX=AYEAUPRZTZWBBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939226 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939226 SCANS=5445 42.0336 46913.679688 48.983799 51134.671875 63.022701 528518.1875 64.017899 101807.960938 64.030502 57060.949219 65.0383 76137.703125 72.983704 1666571.5 78.0336 28971.560547 81.033203 115359.976562 90.0336 1001131.125 91.041397 542389.625 98.999397 1759286.625 108.044197 78666.6875 109.052002 96847.539062 126.0103 453704.3125 127.018097 50802.96875 144.020996 45996.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013939227 PEPMASS=209.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetamiprid-N- desmethyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C\C(NCC1=CC=C(Cl)N=C1)=N/C#N INCHI=InChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14) INCHIAUX=AYEAUPRZTZWBBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939227 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939227 SCANS=5446 42.0336 36787.359375 46.968102 70425.671875 48.983799 77462.25 62.0149 64554.929688 63.022701 467472.90625 64.017899 101247.140625 64.030502 64472.96875 65.0383 51503.589844 72.983704 1498984.5 81.033203 129963.023438 90.0336 730439.3125 91.041397 319183.90625 98.999298 1051774.625 108.044197 89581.539062 109.052002 56223.039062 126.0103 1128195.75 127.017998 74770.9375 144.020996 87576.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013939228 PEPMASS=192.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbendazim_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=CC=C2N1 INCHI=InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) INCHIAUX=TWFZGCMQGLPBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939228 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939228 SCANS=5447 52.918201 32049.830078 65.039001 23575.130859 69.008698 28780.269531 108.854599 16929.810547 132.055496 50467.648438 133.063995 43577.03125 159.042694 18570.300781 159.546295 31403.960938 160.0504 36469492.0 160.556396 26498.050781 161.053406 374880.78125 192.076508 12563683.0 193.0793 176930.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013939229 PEPMASS=192.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbendazim_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=CC=C2N1 INCHI=InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) INCHIAUX=TWFZGCMQGLPBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939229 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939229 SCANS=5448 52.918301 11310.05957 65.039001 28015.339844 65.251099 8134.779785 69.005096 10940.05957 69.009003 23796.919922 73.058701 9409.820312 90.033699 18108.880859 92.0494 59507.800781 105.044998 51062.890625 118.052299 9796.480469 132.055603 591746.125 133.0634 144074.265625 135.055206 95117.929688 148.086594 40090.671875 159.042999 34830.488281 160.050507 37097208.0 161.053604 382569.8125 161.069397 23683.199219 192.076797 704774.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013939230 PEPMASS=192.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Carbendazim_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=CC=C2N1 INCHI=InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) INCHIAUX=TWFZGCMQGLPBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939230 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939230 SCANS=5449 42.038101 8999.679688 50.012699 10680.360352 50.0149 149983.265625 50.070702 9538.790039 51.022701 603041.3125 51.694199 8741.009766 52.018002 90949.359375 52.030499 164876.703125 53.0019 13246.049805 53.0383 98482.820312 54.033798 12965.040039 55.017601 39643.621094 62.014801 48343.941406 63.022598 491703.78125 64.017899 398698.15625 64.030403 42437.109375 65.0383 3017397.0 66.033401 9046.959961 66.041702 12892.450195 66.045799 10072.860352 69.008102 23894.539062 75.042603 10696.370117 76.017799 35464.960938 77.025803 27926.740234 78.033501 593964.8125 79.041397 167770.796875 80.049202 186142.265625 81.028397 13255.400391 81.033203 269980.875 90.0336 1887060.5 91.041397 96741.742188 92.049202 1657533.875 93.057602 20290.900391 95.048798 24958.060547 96.044098 172348.703125 97.051903 39776.03125 104.036697 33429.160156 105.044502 3851823.5 106.028503 65490.570312 106.052299 196708.6875 106.065002 14592.620117 107.060402 39548.660156 108.044197 105818.046875 110.059998 28500.689453 117.044502 87269.976562 118.052299 132412.359375 131.047394 26948.669922 132.055496 4313357.0 133.039505 58398.039062 133.063202 358650.4375 134.071396 12720.650391 135.055206 959988.3125 145.279007 10349.080078 147.664902 18732.580078 147.675095 25403.210938 147.696701 23680.080078 147.707199 22780.119141 159.042694 33726.050781 160.050507 5223196.0 161.053894 58177.480469 187.484299 12231.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013939231 PEPMASS=192.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbendazim_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=CC=C2N1 INCHI=InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) INCHIAUX=TWFZGCMQGLPBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939231 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939231 SCANS=5450 52.917 14786.719727 65.038399 105909.179688 69.004799 11138.799805 69.008797 27097.849609 69.819504 8245.780273 80.049103 26234.75 81.033401 11528.040039 90.033699 123203.46875 91.820602 12318.620117 92.049202 714260.5625 93.057899 14268.950195 98.319504 10078.570312 105.044502 647587.25 106.052299 14880.209961 107.060204 48675.730469 108.640503 9596.549805 117.044502 37501.921875 118.052803 37906.949219 132.055496 4807597.5 133.039597 38438.46875 133.063202 529119.6875 134.071503 10291.25 135.055206 775544.625 148.087204 15586.209961 159.042694 56907.03125 159.549103 20702.820312 160.050507 33426184.0 160.553207 22094.810547 161.053604 348751.40625 192.077499 27613.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013939232 PEPMASS=192.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbendazim_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=CC=C2N1 INCHI=InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) INCHIAUX=TWFZGCMQGLPBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939232 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939232 SCANS=5451 51.023201 12071.830078 52.018398 9006.05957 52.139301 10548.450195 52.917099 14483.80957 63.022999 14327.879883 65.0383 797595.9375 69.008698 13955.80957 78.0336 22699.859375 78.804604 9006.740234 79.041496 28425.259766 80.049202 78430.53125 81.033203 86770.273438 90.0336 855083.6875 91.041801 9551.209961 92.049202 2602584.75 93.057503 19511.070312 96.044296 13556.55957 105.044502 3376675.0 106.028603 31798.310547 106.052299 147338.578125 107.060204 96298.28125 108.044296 53238.53125 110.0597 27709.859375 117.044502 153681.90625 118.052299 110462.453125 131.047302 12801.879883 132.055496 9776375.0 133.039398 105024.070312 133.063095 802533.8125 134.070602 42670.789062 135.055206 1924921.25 136.058197 16775.869141 146.964005 10092.209961 159.042496 68178.101562 160.050507 17218394.0 161.053802 164054.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013939233 PEPMASS=192.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbendazim_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=CC=C2N1 INCHI=InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) INCHIAUX=TWFZGCMQGLPBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939233 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939233 SCANS=5452 51.0228 26759.410156 52.918598 19062.740234 53.038601 18837.519531 57.613602 8466.709961 63.022701 123171.257812 64.017998 43521.199219 65.0383 2895000.75 66.041702 19396.480469 78.0336 129883.0 79.041397 115573.359375 80.049202 176597.34375 81.033203 302698.71875 86.5233 8397.669922 86.774597 10295.879883 89.025597 11053.679688 90.0336 2636937.0 91.036003 12245.679688 91.041603 46492.820312 92.049202 3604021.25 93.051804 18037.140625 93.057297 28175.599609 95.048798 14413.759766 96.0439 51221.871094 97.052101 31961.630859 104.037003 21995.400391 105.044502 6967034.0 106.028503 120263.25 106.052299 377811.0625 107.060097 106406.070312 108.044197 131126.453125 110.059799 42084.03125 116.037201 13089.129883 117.044601 260895.09375 118.052399 174967.375 119.036697 26980.759766 130.039597 11359.080078 131.047501 47553.351562 132.055496 8022262.5 133.039505 140105.328125 133.063095 708221.1875 134.070908 35330.71875 135.055206 1828997.5 136.058701 14572.719727 159.042603 75723.789062 160.050507 6187881.0 161.053604 61932.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013939234 PEPMASS=192.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carbendazim_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=CC=C2N1 INCHI=InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) INCHIAUX=TWFZGCMQGLPBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939234 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939234 SCANS=5453 43.408298 9189.799805 50.014801 12489.129883 51.020699 10158.910156 51.022701 101195.53125 51.813599 9328.80957 52.0182 15078.299805 52.030602 35245.878906 52.917099 14134.44043 52.919701 12548.900391 53.0383 58524.75 55.0177 12346.450195 63.022701 346019.53125 64.017899 142414.640625 65.0383 5267759.5 66.041603 42756.019531 68.049301 11492.389648 69.008301 11738.219727 77.025902 16149.160156 78.033501 457730.28125 79.036499 14088.860352 79.041397 243316.75 80.049202 253918.515625 81.033203 495894.375 81.038902 25332.109375 90.0336 3902691.0 91.036003 15654.110352 91.041496 106706.382812 91.760498 9183.110352 92.049202 2834268.5 93.045601 10809.900391 93.051697 17881.050781 93.057198 35893.710938 95.048798 26840.080078 96.044098 180838.078125 97.052101 52779.710938 104.036499 40357.308594 105.044502 7422435.0 106.028503 140820.09375 106.052299 443981.6875 107.060204 56861.21875 108.044197 153280.53125 110.059601 26716.199219 112.082397 8689.990234 113.046898 10053.339844 116.036903 18244.660156 117.036003 13658.889648 117.044601 228694.125 118.052299 220429.21875 123.399597 9024.0 130.039597 13363.080078 131.047607 69104.09375 132.055496 3675559.5 133.039398 68171.742188 133.063202 365541.90625 134.071106 42473.660156 134.670303 9432.900391 135.055206 1043859.3125 135.226395 10413.740234 159.042999 71842.382812 160.050507 1463975.75 161.052994 14247.599609 169.811905 9075.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013939235 PEPMASS=258.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=IOPTXXRNXCPJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939235 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939235 SCANS=5454 52.9175 6840.149902 52.918598 6517.350098 52.919201 4740.430176 52.919899 6505.189941 77.038399 7378.419922 79.0541 3077.290039 106.041397 1293.650024 106.776001 2166.360107 107.048698 5802836.0 107.322998 1918.069946 108.052002 14572.599609 154.663605 1235.75 201.057693 195602.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013939236 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=IOPTXXRNXCPJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939236 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939236 SCANS=5455 51.0229 1907.609985 52.917702 4057.850098 52.9188 1470.709961 52.920101 3002.27002 58.0285 5006.910156 77.038399 12365.839844 79.053802 37153.730469 95.048798 12721.049805 105.044899 1277.829956 106.7743 3811.679932 107.048698 6236212.0 107.324402 4888.330078 108.052002 15404.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013939237 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=IOPTXXRNXCPJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939237 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939237 SCANS=5456 51.0228 4072.570068 52.917198 4789.709961 52.918098 6774.22998 52.9188 9921.129883 52.919498 2888.330078 58.0284 12511.040039 77.0382 48387.621094 79.053802 292592.5 95.048698 115176.078125 105.044403 32838.808594 106.774597 4542.149902 107.048698 5737723.0 107.324303 5006.589844 108.052002 13267.110352 END IONS BEGIN IONS TITLE=CCMSLIB00013939238 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=IOPTXXRNXCPJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939238 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939238 SCANS=5457 51.022701 20017.330078 52.917198 6613.919922 52.918098 4731.669922 52.9189 8146.740234 52.9198 6438.859863 53.0383 2557.570068 58.0284 22009.150391 77.0382 197021.09375 79.053802 915735.25 79.059097 17259.199219 79.061897 4154.379883 95.048698 578746.125 95.059502 2374.379883 105.044296 173373.84375 106.775299 3877.399902 107.048698 4188037.75 107.323502 3870.969971 108.052002 10414.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013939239 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=IOPTXXRNXCPJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939239 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939239 SCANS=5458 50.0149 6184.839844 51.022598 75663.773438 52.917599 12742.80957 52.9184 4320.959961 52.9198 8021.209961 53.0383 10387.540039 58.0284 28581.369141 77.0382 467647.5 78.046204 3882.0 79.053802 1187937.625 79.059097 10161.980469 79.0616 1502.469971 94.040802 1496.400024 95.048698 1413315.375 105.044296 425057.75 105.052399 3953.0 105.056503 1858.97998 106.041901 2010.359985 107.041801 1952.780029 107.048698 2107134.0 108.052101 3456.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013939240 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=IOPTXXRNXCPJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939240 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939240 SCANS=5459 51.022598 228124.0625 53.0383 25216.130859 58.0284 30976.029297 77.0382 741767.0 79.053802 874524.5625 95.048698 1997501.5 105.044296 603483.625 107.048698 785180.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939241 PEPMASS=258.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ethiofencarb sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=IOPTXXRNXCPJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939241 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939241 SCANS=5460 50.014801 46786.96875 51.022598 359901.28125 77.038101 434578.8125 79.053802 550364.0 95.048698 1007193.25 105.044296 320144.65625 107.048698 2164398.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939242 PEPMASS=272.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benazolin-ethyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12 INCHI=InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3 INCHIAUX=WQRCEBAZAUAUQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939242 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939242 SCANS=5461 52.917301 2888.159912 52.917999 9995.759766 52.918499 2132.110107 52.9189 5694.350098 52.9198 2702.550049 169.982193 58548.480469 195.137604 11124.160156 197.977097 858939.375 225.972198 360628.625 255.158905 23218.380859 272.013214 7067.149902 END IONS BEGIN IONS TITLE=CCMSLIB00013939243 PEPMASS=272.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benazolin-ethyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12 INCHI=InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3 INCHIAUX=WQRCEBAZAUAUQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939243 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939243 SCANS=5462 52.9198 2762.139893 154.663696 2795.090088 169.9823 805912.125 195.137695 25267.800781 197.977203 668916.0625 225.972198 11246.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013939244 PEPMASS=272.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benazolin-ethyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12 INCHI=InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3 INCHIAUX=WQRCEBAZAUAUQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939244 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939244 SCANS=5463 52.917801 8896.900391 52.918701 13302.870117 52.920101 3122.080078 109.100899 2433.300049 134.0056 48278.378906 135.013306 6789.310059 142.971405 8542.070312 152.016296 12982.900391 162.011902 40575.570312 169.982407 1347228.5 197.977402 87975.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013939245 PEPMASS=272.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benazolin-ethyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12 INCHI=InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3 INCHIAUX=WQRCEBAZAUAUQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939245 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939245 SCANS=5464 52.9174 4281.709961 52.918098 9405.280273 52.918999 4633.680176 52.9198 3312.699951 57.069698 2070.929932 90.033501 11505.549805 106.994698 8496.660156 108.002602 9390.759766 129.009903 2105.790039 134.0056 318545.4375 135.013504 45921.980469 139.0056 5611.399902 142.971497 49057.46875 152.016296 49209.171875 154.663498 1953.910034 162.011902 139803.375 169.982498 897363.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939246 PEPMASS=272.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benazolin-ethyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12 INCHI=InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3 INCHIAUX=WQRCEBAZAUAUQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939246 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939246 SCANS=5465 90.033401 72567.398438 106.994598 66059.382812 108.002403 54907.730469 134.0056 604678.875 135.013397 79502.109375 139.005493 18009.939453 142.971405 64416.679688 152.016296 46272.800781 162.011795 124885.5625 169.982407 340693.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013939247 PEPMASS=272.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benazolin-ethyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12 INCHI=InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3 INCHIAUX=WQRCEBAZAUAUQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939247 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939247 SCANS=5466 52.917801 11134.870117 52.919102 9875.799805 63.022499 70543.570312 75.022598 8454.75 90.033302 185098.3125 98.999199 15689.519531 106.994499 150323.265625 108.002403 119977.9375 129.009705 11211.780273 132.997803 17682.929688 134.005402 500126.40625 135.001999 9018.790039 135.013199 70718.007812 139.005402 16354.009766 142.971207 39633.570312 152.016098 18364.349609 162.011505 46684.78125 169.982101 79424.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013939248 PEPMASS=272.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benazolin-ethyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN1C(=O)SC2=CC=CC(Cl)=C12 INCHI=InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3 INCHIAUX=WQRCEBAZAUAUQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939248 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939248 SCANS=5467 63.022499 102729.640625 68.978897 12481.410156 90.033401 84819.71875 106.994598 58215.730469 108.002403 63950.621094 134.0056 245448.703125 135.013397 33418.5 142.971497 23525.630859 147.670898 21757.160156 147.681 34286.121094 147.691406 43399.21875 147.702103 26368.099609 147.712006 13775.280273 152.016205 19458.550781 162.011902 59435.230469 169.982407 442712.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013939249 PEPMASS=316.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flupyrimin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C(=O)\N=C1/C=CC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+ INCHIAUX=DHQKLWKZSFCKTA-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939249 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939249 SCANS=5468 52.917 6898.950195 52.918201 14751.570312 52.919102 13564.769531 52.9198 7898.279785 72.983704 10295.469727 98.999397 6601.970215 125.660797 7614.339844 126.010002 10128828.0 126.360703 6604.370117 127.013298 57896.96875 128.025696 19442.269531 188.046997 6358.779785 203.036804 68605.070312 278.0289 25245.140625 280.069092 24532.730469 298.035797 14883.280273 316.04599 2310859.25 317.048798 37424.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939250 PEPMASS=316.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flupyrimin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C(=O)\N=C1/C=CC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+ INCHIAUX=DHQKLWKZSFCKTA-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939250 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939250 SCANS=5469 63.022999 8546.240234 72.984001 14953.179688 90.033401 78915.953125 91.041397 12565.620117 98.999298 36420.730469 125.660797 15779.219727 126.010101 11160384.0 126.361 14284.400391 127.013298 72669.710938 144.020798 40015.460938 203.037094 29408.130859 278.028992 16612.009766 316.04599 22709.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013939251 PEPMASS=316.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flupyrimin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C(=O)\N=C1/C=CC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+ INCHIAUX=DHQKLWKZSFCKTA-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939251 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939251 SCANS=5470 52.9174 3492.459961 52.917999 11377.070312 52.9188 5896.52002 52.919701 4466.52002 63.0228 23581.439453 65.0383 8119.25 72.983803 33388.320312 80.049202 8382.990234 81.033096 45171.828125 90.033401 536753.1875 91.041298 70087.09375 96.044098 6828.75 98.999199 241330.609375 108.043999 32221.050781 125.660599 14005.75 126.010101 10023811.0 126.360603 10227.75 126.3638 3690.389893 127.013397 62945.800781 144.020798 205663.3125 188.031906 3638.679932 203.037003 14721.589844 278.029297 6876.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013939252 PEPMASS=316.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flupyrimin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C(=O)\N=C1/C=CC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+ INCHIAUX=DHQKLWKZSFCKTA-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939252 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939252 SCANS=5471 48.983799 2568.48999 52.9174 11007.570312 52.9184 10266.780273 52.919899 7055.080078 62.014999 1634.949951 63.022598 93438.5 64.017899 10888.679688 64.030701 2048.780029 65.0382 34282.390625 72.983597 116919.859375 74.999397 1857.369995 80.049103 29089.550781 81.033096 135151.328125 81.038597 2074.409912 89.822403 2136.159912 90.033401 1592150.875 90.040001 14188.799805 90.043198 10988.450195 91.041199 269359.40625 91.047997 2625.47998 96.044098 9369.69043 98.999199 1053117.125 99.006599 8872.44043 100.002502 4250.220215 106.028801 4689.25 108.043999 115608.15625 124.039398 2430.830078 125.660797 11804.370117 126.001198 1829.839966 126.010101 7328057.5 126.361 11340.25 127.013397 47349.988281 144.020706 363343.59375 145.023895 1544.310059 154.662796 1716.0 167.059998 1523.530029 168.067596 7454.169922 188.031403 2215.179932 203.037003 5963.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013939253 PEPMASS=316.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flupyrimin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C(=O)\N=C1/C=CC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+ INCHIAUX=DHQKLWKZSFCKTA-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939253 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939253 SCANS=5472 46.968201 3392.22998 48.9837 12148.230469 52.9174 6652.120117 52.918301 10667.589844 52.919601 9679.379883 62.0149 5720.930176 63.022598 275312.625 63.026501 7747.75 63.028301 4095.949951 64.017799 29391.25 64.030602 6111.97998 65.0382 69073.351562 72.983597 457258.53125 72.988403 12880.379883 72.9907 7403.709961 74.999199 11029.200195 78.0336 3859.379883 80.049103 43446.28125 81.033096 196070.0625 89.822601 3844.219971 90.033401 2277472.25 90.040001 7521.810059 90.245201 4075.780029 91.041199 532494.5 96.044098 7292.399902 98.756302 3789.889893 98.999199 2242159.75 99.2435 2823.879883 99.994797 4884.52002 100.002502 11034.580078 106.028603 6203.890137 108.043999 171072.734375 124.039001 4167.810059 125.661201 6827.540039 126.010101 3981641.75 126.360802 6655.740234 127.013397 24900.869141 140.0495 3281.120117 144.020706 296570.75 168.067703 6381.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013939254 PEPMASS=316.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flupyrimin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C(=O)\N=C1/C=CC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+ INCHIAUX=DHQKLWKZSFCKTA-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939254 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939254 SCANS=5473 48.9837 37252.238281 63.022598 516819.4375 64.017799 74899.6875 65.0382 87643.609375 72.983597 1249176.0 72.988503 37370.789062 72.9907 24923.269531 80.049103 40342.550781 81.033096 182738.765625 90.033401 2080652.375 91.041199 672587.1875 98.999199 2799525.5 108.043999 151080.5625 126.010101 1742883.875 144.020706 155854.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013939255 PEPMASS=316.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flupyrimin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)C(=O)\N=C1/C=CC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+ INCHIAUX=DHQKLWKZSFCKTA-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939255 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939255 SCANS=5474 48.983601 43862.640625 62.014801 18401.080078 63.022499 348651.25 64.017799 77875.992188 64.030403 35411.058594 65.0382 44024.449219 72.983498 1223242.25 72.988503 38357.789062 72.990799 25353.189453 80.049103 23684.25 81.033096 113821.359375 90.033401 1202776.25 91.041199 363527.5 98.999199 1397224.5 108.043999 98309.226562 126.010101 4558143.0 127.013397 26790.880859 144.020706 197608.1875 147.667801 16126.5 147.678802 18334.279297 147.684006 16818.359375 147.688904 28675.410156 147.694595 14010.839844 147.699997 15653.44043 147.706894 16323.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013939256 PEPMASS=280.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprofuram_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(=CC=C1)N(C1CCOC1=O)C(=O)C1CC1 INCHI=InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 INCHIAUX=KRZUZYJEQBXUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939256 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939256 SCANS=5475 41.038502 12137.230469 52.9175 6097.080078 52.918701 17526.570312 52.9198 5761.609863 68.891701 4156.200195 69.033096 4837811.5 69.037697 61590.441406 69.039803 99316.898438 69.175201 3693.419922 70.036598 8052.359863 144.065308 5065.700195 166.041504 459330.625 184.052094 304103.375 212.047501 8649.69043 222.068298 5840.879883 234.067993 8329.05957 252.078506 209260.78125 280.073486 433592.0 280.097809 17521.609375 281.076904 2203.889893 END IONS BEGIN IONS TITLE=CCMSLIB00013939257 PEPMASS=280.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprofuram_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(=CC=C1)N(C1CCOC1=O)C(=O)C1CC1 INCHI=InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 INCHIAUX=KRZUZYJEQBXUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939257 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939257 SCANS=5476 41.038399 185845.984375 41.040401 4860.97998 52.917301 2267.040039 52.9189 4403.759766 52.919701 2210.610107 68.891098 2637.120117 69.033203 4303536.5 69.037697 92221.390625 69.039803 62000.898438 69.175697 3353.5 70.036499 8349.820312 130.064896 26874.160156 131.072601 55288.089844 144.065094 2070.429932 154.041595 8350.610352 166.041504 378490.1875 184.052094 465409.21875 212.047195 5808.810059 234.067902 3632.580078 252.0784 2843.419922 280.096802 21672.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013939258 PEPMASS=280.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprofuram_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(=CC=C1)N(C1CCOC1=O)C(=O)C1CC1 INCHI=InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 INCHIAUX=KRZUZYJEQBXUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939258 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939258 SCANS=5477 41.0383 325709.65625 41.040401 11813.830078 41.041302 4225.0 52.917 3164.300049 52.918201 10835.450195 52.919201 8433.339844 53.0019 3789.469971 55.017601 3339.189941 68.891502 2475.51001 69.033096 3388559.25 69.037697 46737.359375 69.039803 50759.460938 69.175598 3285.889893 70.036499 6338.930176 84.044098 5107.72998 130.064804 156431.3125 131.072601 210640.890625 138.010193 9024.700195 140.026093 7259.069824 154.041504 65782.703125 154.676697 1369.800049 166.041504 327128.21875 184.052094 246232.96875 202.049606 5577.830078 219.056702 4399.140137 220.060104 17115.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013939259 PEPMASS=280.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprofuram_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(=CC=C1)N(C1CCOC1=O)C(=O)C1CC1 INCHI=InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 INCHIAUX=KRZUZYJEQBXUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939259 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939259 SCANS=5478 41.0383 476557.5 41.040401 23200.779297 41.041302 10522.0 52.917301 6694.850098 52.918201 7672.140137 52.919399 9845.320312 53.0019 8178.290039 55.017502 7122.709961 69.033096 2298631.75 69.037697 7295.319824 69.039803 41343.480469 70.036499 4691.180176 84.044098 7817.359863 91.053902 5396.509766 103.053802 5636.140137 119.072701 7199.720215 128.026001 3090.469971 129.009705 3141.820068 130.064896 339747.9375 131.072693 292752.96875 138.0103 23209.259766 140.026093 13789.879883 147.684601 3577.300049 151.018295 4982.890137 154.041702 106714.09375 164.026199 3134.419922 166.041794 207006.6875 184.052399 41878.039062 220.060196 6068.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939260 PEPMASS=280.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprofuram_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(=CC=C1)N(C1CCOC1=O)C(=O)C1CC1 INCHI=InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 INCHIAUX=KRZUZYJEQBXUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939260 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939260 SCANS=5479 41.0383 612316.4375 41.040401 30062.519531 69.033096 1448127.875 69.037697 38952.949219 130.064697 521519.53125 131.072495 242659.1875 138.010193 24135.380859 154.041397 74057.71875 166.041397 66691.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013939261 PEPMASS=280.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyprofuram_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(=CC=C1)N(C1CCOC1=O)C(=O)C1CC1 INCHI=InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 INCHIAUX=KRZUZYJEQBXUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939261 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939261 SCANS=5480 41.0383 737832.5 41.040401 36961.320312 69.033096 880539.0 103.053802 30490.939453 118.064697 56653.089844 129.009796 36222.660156 130.064697 691002.3125 131.072495 143082.625 139.005295 34415.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013939262 PEPMASS=280.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyprofuram_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(=CC=C1)N(C1CCOC1=O)C(=O)C1CC1 INCHI=InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 INCHIAUX=KRZUZYJEQBXUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939262 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939262 SCANS=5481 53.0019 20553.429688 55.017502 17794.099609 69.033096 1845300.375 69.037697 18196.630859 69.039803 29400.890625 75.022499 36473.019531 91.053902 16161.910156 95.048698 24611.220703 103.053802 31166.189453 118.064796 27575.699219 127.018097 17351.929688 129.009903 16508.669922 130.064896 475174.78125 131.072693 217917.125 139.005493 21286.970703 147.664307 16487.960938 147.673904 22073.859375 147.684494 42252.058594 147.694702 28546.990234 147.705093 21955.939453 154.041595 64905.421875 166.041702 163377.3125 184.052307 73744.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013939263 PEPMASS=304.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norflurazon; Telok_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 INCHIAUX=NVGOPFQZYCNLDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939263 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939263 SCANS=5482 52.916901 2767.219971 52.9175 7236.390137 52.917999 6691.77002 52.918499 3733.330078 52.919102 7238.379883 52.919701 9059.19043 52.9203 1648.72998 113.059303 1528.880005 138.7827 1437.97998 154.6763 2031.660034 209.531906 1373.23999 284.039703 49915.648438 302.050201 54228.488281 302.744385 3281.870117 304.045807 6366956.0 305.048706 50051.871094 305.359314 5667.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013939264 PEPMASS=304.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norflurazon; Telok_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 INCHIAUX=NVGOPFQZYCNLDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939264 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939264 SCANS=5483 69.044502 6518.009766 87.994598 9926.650391 97.039398 40137.640625 115.005402 9641.110352 115.989601 10130.080078 118.005203 7822.959961 131.013 8873.5 140.030396 7332.709961 143.000397 36979.101562 144.008301 15576.280273 160.036697 80939.359375 161.044601 8900.620117 164.042999 4596.600098 167.041702 4854.569824 172.036697 6012.109863 173.031799 5230.350098 193.069595 20939.080078 264.033386 24658.570312 284.039703 1195503.875 285.042694 9162.459961 302.050415 227733.515625 304.04599 2871104.5 305.048798 23977.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013939265 PEPMASS=304.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norflurazon; Telok_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 INCHIAUX=NVGOPFQZYCNLDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939265 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939265 SCANS=5484 69.044296 73866.21875 87.994499 167487.421875 97.039299 124574.9375 102.010201 97686.671875 115.005402 85321.039062 115.989403 88405.601562 126.027298 58843.789062 131.012894 112987.070312 140.030304 214570.796875 143.000305 144038.046875 144.008102 63640.988281 160.036499 569055.9375 161.044296 61169.980469 164.042801 97414.65625 192.061707 62462.398438 193.069504 224391.265625 264.033386 164948.484375 284.039612 1386275.875 302.050201 221513.8125 304.045898 473871.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013939266 PEPMASS=304.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norflurazon; Telok_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 INCHIAUX=NVGOPFQZYCNLDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939266 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939266 SCANS=5485 54.033501 56721.449219 58.0284 100436.953125 69.044296 138458.265625 81.044296 37103.738281 87.9944 482542.4375 89.002296 114265.023438 90.010101 31029.210938 97.0392 60056.539062 99.9944 38204.148438 102.010101 342871.625 115.005302 106582.367188 115.989403 130519.867188 126.027199 253671.09375 127.035004 43348.46875 131.012802 196760.265625 133.025604 109842.75 139.035004 46622.890625 140.030197 650699.0625 141.025497 44129.558594 142.045898 49319.140625 143.000305 96299.421875 145.025604 210968.171875 148.030197 94753.75 151.035095 70102.546875 160.036499 513410.59375 161.044205 90848.75 164.042801 220520.234375 167.0298 31678.660156 168.025208 88683.859375 172.036606 57508.621094 172.055405 39786.398438 173.031906 44717.289062 173.0504 38151.839844 174.052704 39150.050781 178.045898 79539.546875 192.0616 107597.289062 193.069504 166967.34375 199.047607 57502.671875 217.997604 47729.839844 262.011597 33345.101562 264.033386 65393.769531 284.039612 222825.5625 302.050201 34854.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013939267 PEPMASS=304.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norflurazon; Telok_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 INCHIAUX=NVGOPFQZYCNLDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939267 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939267 SCANS=5486 42.033501 32983.808594 52.017799 47403.328125 54.033401 68959.421875 58.028301 104329.5 60.983501 33793.25 69.044296 135207.15625 75.9944 26291.769531 81.044296 31269.460938 87.9944 661078.0625 89.002197 146016.234375 91.041199 52972.878906 100.017799 34705.148438 102.010101 515286.78125 113.019402 30604.820312 113.039299 27875.300781 114.027199 27236.800781 115.005402 68248.132812 115.989403 87756.890625 120.024002 32754.089844 123.034897 29233.730469 125.019402 81485.953125 126.027199 339229.96875 127.035004 54747.691406 131.012894 127127.078125 131.030106 41197.960938 133.025696 188893.734375 138.034607 37715.128906 139.035095 34288.640625 140.030304 580928.4375 141.025604 156212.375 142.046005 45386.761719 143.000595 29621.099609 145.025696 408079.0 147.035095 30663.890625 148.030304 183166.03125 151.035202 85674.023438 152.030396 29952.810547 160.036804 182845.8125 161.044403 77608.90625 164.042999 192972.796875 166.046097 26819.699219 168.000793 28990.410156 168.025406 65726.289062 172.036697 52688.039062 172.055603 29181.130859 173.032104 35168.078125 173.050705 28515.539062 178.046097 56425.78125 192.061905 62549.378906 193.069901 27212.439453 199.047806 80194.273438 217.998093 40193.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013939268 PEPMASS=304.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Norflurazon; Telok_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 INCHIAUX=NVGOPFQZYCNLDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939268 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939268 SCANS=5487 42.0336 40598.738281 52.017899 91468.476562 54.033501 61824.519531 58.0284 84764.523438 60.983601 70229.257812 63.022598 62756.671875 69.044403 97590.179688 75.022598 40605.421875 83.028801 56542.179688 87.994499 646286.5 89.002296 147170.984375 91.041298 76529.84375 100.017799 96641.921875 102.010201 495567.0625 111.023804 33324.890625 113.019402 74775.46875 113.039398 74268.90625 114.027199 45529.53125 115.005501 31376.810547 115.989502 43056.050781 120.024101 51662.449219 123.035004 71141.523438 125.019501 167866.765625 126.027298 262780.65625 127.035103 43108.910156 131.013 54329.898438 131.029999 66011.476562 133.025696 158315.015625 138.034805 32885.898438 140.030396 306665.375 141.025604 238168.1875 142.046097 39035.609375 145.025803 503037.0625 148.030304 155041.609375 151.035202 84876.09375 152.030396 34703.660156 160.037003 47427.980469 161.044296 44969.929688 164.042999 125184.132812 168.0009 33170.140625 168.025406 33593.988281 172.036697 48515.710938 199.047806 64432.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013939269 PEPMASS=304.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Norflurazon; Telok_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F INCHI=InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 INCHIAUX=NVGOPFQZYCNLDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939269 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939269 SCANS=5488 52.017799 73760.679688 54.033501 36983.28125 58.0284 59824.171875 60.983601 50575.109375 63.022499 83338.8125 69.044296 79150.84375 75.022499 81966.9375 83.028702 42784.128906 87.9944 407234.46875 89.002197 94819.1875 91.041199 37933.871094 97.0392 36522.511719 100.017799 63913.761719 102.010101 287704.0 113.019302 38354.148438 113.0392 56729.628906 115.005302 52948.75 115.989304 61759.808594 123.034897 55137.628906 125.019302 117686.078125 126.027199 164123.625 131.012802 84816.953125 133.025604 85342.226562 140.030197 296219.75 141.025497 107721.507812 143.000305 50252.941406 145.025604 266633.6875 148.030106 81473.117188 151.035095 55085.25 160.036499 241042.15625 161.044205 50494.199219 164.042801 116432.359375 168.025208 44715.339844 172.036499 37890.910156 178.046097 42066.359375 192.0616 47230.75 193.069397 93260.179688 199.047501 44404.289062 264.033295 89431.492188 284.039612 567116.875 302.050201 175953.328125 304.045898 162198.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013939270 PEPMASS=228.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametryn_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) INCHIAUX=RQVYBGPQFYCBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939270 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939270 SCANS=5489 52.917999 7727.950195 52.918598 4995.740234 52.9193 7147.169922 91.032501 4184.049805 96.055702 11465.570312 116.027702 3063.560059 138.077499 2704.75 138.1026 16438.189453 144.058807 1815.02002 158.050003 2584.47998 175.147705 2397.040039 186.080795 628133.5625 213.104797 9600.969727 227.280594 5638.169922 228.103104 13032.709961 228.127701 5093795.5 228.231903 8738.620117 228.979996 6176.0 229.130295 10143.05957 END IONS BEGIN IONS TITLE=CCMSLIB00013939271 PEPMASS=228.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametryn_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) INCHIAUX=RQVYBGPQFYCBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939271 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939271 SCANS=5490 41.038399 6690.259766 43.028999 14596.240234 43.054001 8845.019531 52.917 714.299988 52.9188 614.710022 52.919498 1079.619995 67.053902 680.340027 68.024101 32281.990234 71.060097 88128.046875 71.064697 2118.280029 74.005798 8780.410156 81.069702 1614.689941 83.085098 622.090027 85.050598 7040.890137 85.075699 13284.230469 91.032097 207219.40625 95.085098 8724.480469 96.055298 327201.46875 102.036903 16522.890625 109.101196 960.73999 110.045998 2623.0 110.070999 5470.75 113.0737 764.780029 113.081802 32022.990234 116.027298 133258.65625 138.065308 904.51001 138.077103 121985.40625 138.089493 991.349976 138.102295 116966.75 138.1147 1184.5 144.058701 100329.3125 158.049301 107171.898438 158.074097 17264.189453 171.057693 5268.720215 180.123993 23478.820312 184.065506 2051.399902 185.451202 1533.660034 186.080505 2858400.5 186.713104 1654.98999 187.082993 1386.26001 200.096207 5849.600098 213.104294 1449.880005 228.103195 6168.549805 228.127502 1117857.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939272 PEPMASS=228.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametryn_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) INCHIAUX=RQVYBGPQFYCBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939272 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939272 SCANS=5491 41.038399 19430.419922 43.0289 134784.34375 43.054001 24826.669922 68.024002 315860.03125 71.060097 387467.8125 74.0056 89260.960938 85.050598 73162.46875 85.075699 18383.730469 91.032097 596156.0625 96.055298 829899.375 102.036903 32349.810547 110.045799 46973.820312 113.081902 87162.210938 116.027397 426196.59375 138.077194 269801.5 138.102402 24434.210938 144.058807 210908.671875 158.049301 203817.296875 186.080597 1098777.375 228.127594 45981.738281 END IONS BEGIN IONS TITLE=CCMSLIB00013939273 PEPMASS=228.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametryn_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) INCHIAUX=RQVYBGPQFYCBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939273 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939273 SCANS=5492 41.038399 28448.080078 43.028801 344974.125 43.054001 28053.410156 68.024002 913489.75 68.028198 19043.990234 71.060097 421065.625 74.0056 252987.8125 85.050598 100547.179688 91.032097 366821.28125 96.055298 603385.0625 110.045898 72705.539062 113.081902 39925.429688 116.027397 372640.34375 138.077194 98691.632812 144.058807 85907.179688 158.049393 71311.140625 186.080704 114443.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013939274 PEPMASS=228.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametryn_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) INCHIAUX=RQVYBGPQFYCBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939274 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939274 SCANS=5493 41.0383 31361.160156 43.028801 492182.625 43.030998 25367.25 43.053902 24487.539062 68.023903 1261366.75 68.028297 45375.800781 68.030296 31619.480469 71.059898 247588.09375 74.005501 343148.15625 85.0504 65476.25 91.031998 126337.6875 96.055199 213867.34375 110.0457 33564.390625 116.027199 156734.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013939275 PEPMASS=228.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ametryn_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) INCHIAUX=RQVYBGPQFYCBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939275 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939275 SCANS=5494 41.0383 34523.421875 43.028801 559092.125 43.030998 28765.890625 43.032001 11416.280273 43.053902 17773.890625 46.994701 30084.039062 49.0103 9980.019531 68.023903 1280589.25 68.028297 45325.398438 68.030296 30356.310547 71.059898 103812.148438 74.005501 334462.4375 85.0504 28598.839844 91.031998 36572.28125 96.055199 49427.070312 116.027298 39137.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013939276 PEPMASS=228.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ametryn_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) INCHIAUX=RQVYBGPQFYCBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939276 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939276 SCANS=5495 43.028801 394000.71875 58.982101 4822.140137 59.989899 7187.399902 68.023903 901699.25 68.028198 29535.009766 68.030296 19472.679688 71.059998 199434.046875 74.005501 209254.546875 84.985199 6895.240234 85.0504 49059.390625 91.031998 182669.703125 96.055199 286534.375 102.036797 6940.100098 110.0457 29816.269531 113.081802 22231.640625 116.027298 175224.21875 138.077194 59100.78125 144.058701 50601.71875 147.663605 7236.430176 147.671402 17257.179688 147.681 25411.390625 147.690399 30718.980469 147.701401 22320.849609 147.709396 8753.099609 158.049301 44936.519531 186.080704 111224.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013939277 PEPMASS=266.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Esprocarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3 INCHIAUX=BXEHUCNTIZGSOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939277 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939277 SCANS=5496 41.038399 6570.859863 43.0541 3312.719971 52.9174 6847.890137 52.918201 5716.549805 52.9189 8905.919922 52.9198 3624.429932 71.085098 789430.3125 71.089798 21894.099609 71.092003 15651.44043 72.044098 10036.480469 89.038399 1031.349976 91.053802 1285433.625 92.057404 1919.459961 118.031601 1774.609985 142.122299 45107.949219 196.078705 271189.75 266.157104 1210946.25 267.1604 5042.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939278 PEPMASS=266.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Esprocarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3 INCHIAUX=BXEHUCNTIZGSOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939278 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939278 SCANS=5497 41.0383 26789.289062 43.053902 65883.382812 51.0229 2125.51001 65.0382 7273.640137 71.085098 464727.71875 71.089798 13132.080078 71.092003 9124.070312 72.043999 22499.849609 89.038399 2618.590088 90.839203 2256.639893 91.053802 3458833.25 91.269699 2105.909912 92.057297 8409.990234 196.078796 53901.328125 266.156891 17111.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013939279 PEPMASS=266.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Esprocarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3 INCHIAUX=BXEHUCNTIZGSOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939279 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939279 SCANS=5498 41.0383 35483.101562 43.053902 67747.820312 44.012901 2927.73999 52.917801 7189.870117 52.9189 13851.280273 65.0382 28519.150391 71.085098 142628.765625 72.043999 12474.69043 89.038399 3068.350098 90.838699 3638.120117 91.053802 3866372.0 91.269798 3551.22998 92.057098 11030.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013939280 PEPMASS=266.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Esprocarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3 INCHIAUX=BXEHUCNTIZGSOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939280 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939280 SCANS=5499 41.0383 38233.378906 43.053902 66190.71875 44.012901 3943.379883 51.0228 2283.070068 52.917599 12053.870117 52.9188 6331.339844 52.9198 5687.569824 63.022701 3582.72998 65.0382 100092.617188 71.085098 37134.980469 72.044197 3321.310059 89.038399 2627.919922 90.839798 4427.430176 91.053802 3812899.75 91.268997 4008.98999 92.057198 9570.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013939281 PEPMASS=266.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Esprocarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3 INCHIAUX=BXEHUCNTIZGSOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939281 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939281 SCANS=5500 41.0383 39352.269531 43.053902 51795.941406 44.012798 2329.040039 51.022701 3064.449951 52.9174 7125.77002 52.9184 9452.44043 52.919498 8176.939941 55.054001 2247.439941 63.022598 6168.569824 65.0382 304949.875 65.042297 7101.819824 65.044197 2921.679932 71.085197 5629.390137 89.0383 2798.919922 90.8386 1759.75 91.053802 3456088.5 91.2686 2944.22998 92.057098 9536.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013939282 PEPMASS=266.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Esprocarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3 INCHIAUX=BXEHUCNTIZGSOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939282 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939282 SCANS=5501 41.0383 45257.0 43.053902 36492.230469 44.012798 2214.659912 51.022701 8952.629883 52.918301 15042.759766 52.919102 5709.370117 63.022499 20399.160156 65.0382 645032.5 65.042297 21381.820312 65.044197 14706.400391 89.038399 3094.830078 90.839699 4794.450195 91.053802 2781359.25 91.2687 4148.700195 92.057098 6653.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013939283 PEPMASS=266.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Esprocarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1 INCHI=InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3 INCHIAUX=BXEHUCNTIZGSOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939283 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939283 SCANS=5502 50.014801 4199.470215 51.022598 17380.789062 62.014702 4416.580078 63.022598 33671.128906 65.0382 475229.9375 65.042297 14506.120117 65.044197 9955.400391 71.085098 26832.390625 72.044098 3411.060059 89.038399 3456.77002 90.839104 5913.890137 91.053802 2545534.75 91.269402 5556.450195 92.057297 5982.799805 147.662704 11634.349609 147.672501 23971.089844 147.682205 34137.78125 147.691696 40806.21875 147.702698 25721.230469 147.710495 8730.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013939284 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kinoprene_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C INCHI=InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ INCHIAUX=FZRBKIRIBLNOAM-WHVZTFIZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939284 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939284 SCANS=5503 52.9179 7795.379883 52.918701 7391.22998 52.919399 6322.490234 121.028603 2757.459961 123.080101 6180.209961 153.054306 15684.679688 216.971603 185380.765625 217.974197 4047.389893 230.987701 8172.850098 235.168594 6251.459961 245.003006 96493.65625 246.007401 5277.439941 277.146393 3545.679932 277.179504 64933.140625 277.215912 35402.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013939285 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kinoprene_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C INCHI=InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ INCHIAUX=FZRBKIRIBLNOAM-WHVZTFIZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939285 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939285 SCANS=5504 95.085297 10442.139648 121.028 67230.117188 137.005096 14952.570312 216.971695 184801.28125 235.1689 37836.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013939286 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kinoprene_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C INCHI=InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ INCHIAUX=FZRBKIRIBLNOAM-WHVZTFIZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939286 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939286 SCANS=5505 52.918499 11891.450195 57.069599 26550.980469 81.069702 9449.230469 91.053703 9374.769531 93.069504 14693.070312 95.085503 6159.370117 105.069504 8562.730469 119.085297 10525.969727 121.028 208669.984375 122.031403 6140.649902 137.005203 33197.351562 179.106506 11948.879883 200.9944 9675.299805 216.971695 40796.128906 235.169098 15740.80957 END IONS BEGIN IONS TITLE=CCMSLIB00013939287 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kinoprene_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C INCHI=InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ INCHIAUX=FZRBKIRIBLNOAM-WHVZTFIZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939287 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939287 SCANS=5506 43.017601 8254.179688 52.917301 7784.319824 52.919201 9335.75 55.054001 7538.180176 57.0695 28358.689453 65.0382 10519.25 67.053902 9424.919922 79.053902 8967.910156 81.069397 6819.189941 91.053902 16305.200195 93.032997 6174.990234 93.069298 9550.230469 95.048698 5292.669922 105.069603 17542.009766 109.0103 7889.069824 119.084999 9951.089844 121.028 224419.484375 121.038498 9580.740234 122.031303 8336.290039 137.005203 18467.230469 157.005005 5328.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013939288 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kinoprene_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C INCHI=InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ INCHIAUX=FZRBKIRIBLNOAM-WHVZTFIZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939288 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939288 SCANS=5507 41.038399 6514.379883 43.017601 8708.969727 52.917198 6145.810059 52.918098 2444.590088 52.918701 11750.5 52.919899 5939.580078 55.053902 5993.990234 57.069599 16664.119141 65.0382 45746.96875 67.053902 7919.22998 79.053902 15537.379883 91.053802 26784.689453 93.032997 11834.009766 93.069603 4014.77002 95.048798 11421.549805 105.069504 16629.240234 109.010201 10748.799805 111.043701 8984.870117 119.085503 3966.659912 121.019203 3444.52002 121.027901 125911.570312 121.038902 22315.210938 122.031303 3279.659912 END IONS BEGIN IONS TITLE=CCMSLIB00013939289 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Kinoprene_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C INCHI=InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ INCHIAUX=FZRBKIRIBLNOAM-WHVZTFIZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939289 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939289 SCANS=5508 41.038399 5433.990234 43.017601 12866.259766 52.917801 14367.099609 52.919601 11274.219727 55.054001 7405.970215 57.0695 3061.25 65.038101 92983.960938 65.042099 1949.73999 67.053902 6161.870117 79.053902 16433.310547 91.053802 27858.490234 92.025299 4843.899902 93.033096 8520.589844 95.048798 20694.599609 105.069504 11671.44043 109.0103 7431.649902 111.043701 11823.629883 121.027901 47780.320312 121.039001 17464.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013939290 PEPMASS=277.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Kinoprene_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C INCHI=InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ INCHIAUX=FZRBKIRIBLNOAM-WHVZTFIZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939290 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939290 SCANS=5509 46.539398 990.289978 47.223701 996.619995 47.647202 1216.079956 49.715599 1118.310059 51.770401 953.140015 52.553101 903.909973 52.562901 966.400024 53.022999 1009.919983 53.417198 1000.039978 55.054001 3892.310059 56.934299 928.799988 57.069698 8388.580078 58.727299 964.51001 61.395 1153.819946 63.3894 981.849976 64.9786 1113.849976 65.0382 37900.738281 65.176201 1170.25 68.709297 1057.48999 75.112 1081.75 75.942101 985.090027 77.0382 1240.040039 79.053802 4425.049805 80.415703 1157.959961 80.799004 1109.329956 81.069603 1128.849976 81.590897 901.130005 84.314697 1024.319946 84.438904 1056.349976 86.443298 1191.560059 88.299698 994.900024 91.053802 20024.759766 92.025497 1289.060059 93.032898 2478.350098 93.063103 1128.550049 93.069603 1875.410034 95.048798 12164.570312 100.952202 1007.23999 104.555298 905.700012 105.069603 4593.810059 106.394501 1287.300049 109.010201 5374.390137 109.740501 1200.599976 111.043701 1880.48999 121.019699 898.330017 121.028 94962.828125 121.038498 6976.009766 121.478401 1072.040039 122.031303 2511.040039 124.147301 963.390015 125.479599 937.609985 134.278397 1239.040039 137.005203 8118.100098 141.935104 1029.75 147.659103 5556.75 147.668106 23059.900391 147.678207 27474.810547 147.689194 51612.03125 147.699799 26042.640625 147.7099 18034.259766 149.550201 1130.76001 150.040207 1046.130005 157.004196 1411.280029 157.045898 1048.290039 165.200806 991.440002 169.066803 1287.290039 174.103302 1021.719971 179.933701 1072.290039 193.630493 1100.670044 203.478302 1074.319946 216.971298 4920.370117 252.544006 1144.719971 270.053009 1055.689941 274.952301 1229.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013939291 PEPMASS=254.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-olefin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)NC1=NC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13) INCHIAUX=TYLCDJYHUVCRBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939291 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939291 SCANS=5510 52.917198 4224.279785 52.918301 7097.490234 52.9188 7591.569824 52.919701 5763.609863 87.0438 6160.839844 126.010201 51678.699219 152.013397 92794.757812 171.066406 181783.984375 172.073898 15628.540039 173.058304 11373.30957 173.082108 28269.919922 178.029404 3104.070068 179.024307 3944.199951 180.031693 4304.140137 192.031906 6091.120117 195.995804 2580.75 205.027603 267510.875 206.0354 327654.9375 207.043198 267440.4375 207.065598 2198.570068 208.050995 63182.078125 236.033493 114898.789062 254.045105 11593.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013939292 PEPMASS=254.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-olefin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)NC1=NC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13) INCHIAUX=TYLCDJYHUVCRBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939292 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939292 SCANS=5511 52.916901 3543.629883 52.9179 3899.530029 68.036697 3593.860107 87.043701 2800.810059 126.0103 101259.710938 127.018204 5566.330078 144.055695 2394.070068 152.013504 139146.359375 171.066498 301352.90625 172.074097 12960.780273 173.082001 41360.191406 180.032394 18563.730469 192.031906 13118.959961 205.027603 275788.65625 206.035004 18736.029297 207.043304 140076.015625 208.050995 8359.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013939293 PEPMASS=254.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-olefin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)NC1=NC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13) INCHIAUX=TYLCDJYHUVCRBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939293 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939293 SCANS=5512 52.9189 9490.620117 68.036598 10505.019531 126.0103 134656.625 130.005402 12287.969727 144.055603 26710.820312 152.013504 74145.476562 171.066498 237360.734375 172.074005 12227.769531 173.082199 44364.671875 180.032501 24926.060547 187.061295 15138.290039 192.032196 13330.019531 205.027695 159012.359375 207.043396 109389.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013939294 PEPMASS=254.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-olefin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)NC1=NC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13) INCHIAUX=TYLCDJYHUVCRBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939294 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939294 SCANS=5513 52.917599 11610.139648 52.919399 14610.299805 68.036598 11791.030273 90.033401 32758.150391 98.999199 22807.529297 112.039001 10478.570312 113.002502 6445.799805 117.044403 14104.860352 121.0392 7982.189941 126.010101 123462.140625 127.017799 7091.689941 130.005096 25613.580078 135.055099 10013.75 144.055298 49538.890625 146.071106 7771.310059 148.050095 15653.94043 152.013306 23317.869141 165.021103 8038.709961 169.050598 17366.880859 171.066193 125931.882812 173.081894 16668.880859 178.016602 13380.5 180.032104 29909.599609 182.011002 9065.620117 187.061096 17485.960938 192.031799 7629.490234 205.027298 63685.011719 207.042999 47780.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013939295 PEPMASS=254.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-olefin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)NC1=NC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13) INCHIAUX=TYLCDJYHUVCRBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939295 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939295 SCANS=5514 52.918598 23765.189453 63.022598 9436.230469 68.036598 6956.830078 72.983597 18730.470703 76.017899 4397.290039 78.0336 7570.069824 81.033096 3926.27002 90.033401 66389.53125 91.041298 16234.839844 94.039597 7681.189941 96.043999 3069.709961 97.039703 2492.909912 98.999199 64270.148438 103.028702 15397.009766 105.044098 3147.050049 108.044197 5597.049805 111.994698 9041.799805 112.039001 7621.649902 113.002602 1982.51001 117.044296 28863.429688 119.060097 3934.540039 120.055702 3710.459961 121.039398 13420.589844 126.010101 81397.773438 130.005005 24963.949219 130.039703 5094.990234 133.062805 2506.080078 135.054703 11819.830078 139.005493 2494.810059 142.039505 11877.019531 144.021103 2618.330078 144.055298 45252.019531 146.070801 4541.180176 148.050293 12307.099609 152.013199 11893.200195 153.021103 2917.350098 155.000793 6703.200195 157.062698 10557.660156 160.050598 11455.150391 162.065704 3050.0 165.0215 3491.459961 169.050507 16750.560547 170.058395 2796.070068 171.066193 56164.078125 172.074402 3126.649902 178.016006 7532.100098 180.032303 19074.410156 182.0112 3246.129883 187.061401 3648.679932 192.031799 4134.430176 205.027496 13107.75 207.042892 9347.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013939296 PEPMASS=254.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-olefin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)NC1=NC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13) INCHIAUX=TYLCDJYHUVCRBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939296 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939296 SCANS=5515 52.917801 17777.279297 52.9198 7669.169922 63.022598 31201.810547 65.038399 4837.359863 72.983597 58779.050781 76.017899 15483.719727 78.0336 14789.320312 90.033501 83572.578125 91.041397 25304.419922 94.039703 7238.740234 98.999298 93871.921875 103.028801 17268.800781 105.044197 9123.019531 108.044296 5394.160156 111.994598 12933.75 116.036598 6816.72998 117.044403 36067.011719 121.039398 10119.19043 126.010201 43066.859375 130.005203 11701.849609 135.054993 15024.660156 142.039795 11481.230469 144.055405 28567.810547 152.013596 8052.089844 157.063095 8271.389648 169.050903 10922.769531 171.066498 24806.960938 180.032104 6097.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013939297 PEPMASS=254.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Imidacloprid-olefin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)NC1=NC=CN1CC1=CC=C(Cl)N=C1 INCHI=InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13) INCHIAUX=TYLCDJYHUVCRBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939297 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939297 SCANS=5516 51.022701 2629.139893 52.018002 2144.01001 63.022598 30756.900391 64.017899 6973.890137 68.036697 7424.319824 72.983597 72817.046875 76.017899 13802.839844 78.033401 6865.390137 90.033401 37318.320312 91.041199 11382.929688 94.039497 3868.840088 96.0438 2637.360107 98.999199 38190.730469 103.028801 7932.629883 105.044899 2509.97998 111.994598 3053.590088 117.044403 15957.879883 121.039398 4676.950195 126.010201 56946.460938 130.005096 9277.75 135.055206 7481.029785 144.055298 24233.720703 147.668503 17773.089844 147.6745 2666.879883 147.678101 22806.529297 147.684494 5414.02002 147.688797 42278.410156 147.698502 24386.529297 147.706894 11665.019531 147.711395 5594.72998 148.050507 3107.080078 152.013306 15700.0 157.062897 2774.439941 169.050598 6689.759766 171.066299 62357.511719 173.082199 6776.22998 178.0168 4077.23999 180.032394 11218.610352 182.011307 2426.949951 187.061493 6178.120117 205.027405 37012.550781 207.043106 30193.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013939298 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfoxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=OMOLDRXZKFFGJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939298 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939298 SCANS=5517 51.022999 3705.370117 52.918301 13429.080078 52.919102 8335.650391 77.038696 18800.589844 79.053902 6282.589844 106.041397 3419.810059 106.775703 8151.0 107.048798 10783834.0 107.323097 8223.009766 108.052101 11496.69043 164.070404 985199.875 185.062897 2114188.5 242.084702 35530.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013939299 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfoxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=OMOLDRXZKFFGJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939299 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939299 SCANS=5518 50.015099 2295.560059 51.0229 5750.689941 52.918598 2643.850098 53.038601 3157.23999 63.0229 2011.01001 77.038498 30036.759766 79.053902 84300.15625 95.048798 24743.470703 105.044899 6305.870117 106.041298 1727.619995 106.774101 12846.259766 107.048798 12878104.0 107.324699 12693.030273 108.051903 13345.299805 108.060097 1353.26001 164.070297 60105.441406 185.062805 19865.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013939300 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfoxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=OMOLDRXZKFFGJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939300 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939300 SCANS=5519 51.0229 9760.620117 52.9175 4650.359863 52.918098 3500.780029 52.918999 7847.560059 52.919701 5531.02002 53.038502 4413.549805 58.0284 10842.740234 77.0383 107250.773438 79.053902 704387.875 79.059196 5231.330078 95.048798 240778.734375 95.056099 2648.820068 105.044502 71675.789062 106.041496 2548.570068 106.775101 7650.339844 107.048798 11837007.0 107.323196 9557.370117 108.052101 12869.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939301 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfoxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=OMOLDRXZKFFGJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939301 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939301 SCANS=5520 50.014999 3371.199951 51.022701 35135.578125 52.917599 5274.359863 52.9184 10181.759766 52.919201 4473.790039 52.9198 2676.25 53.038399 7365.859863 58.0284 34505.898438 77.0382 469628.125 78.046204 3573.810059 79.053902 2154910.0 79.059196 16976.720703 79.061798 9038.44043 95.048798 1273435.125 105.044403 373947.90625 105.052299 4157.109863 106.041496 2859.0 106.777298 3310.72998 107.048798 8466477.0 107.322601 3800.810059 108.052002 7880.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013939302 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfoxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=OMOLDRXZKFFGJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939302 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939302 SCANS=5521 50.0149 10556.419922 51.022598 142167.75 52.917599 10753.120117 52.918598 5982.870117 52.919601 5586.839844 53.0383 22288.869141 55.0177 5238.279785 58.0284 64260.949219 77.0382 1169318.375 77.046204 5894.830078 78.046097 8965.459961 78.880302 1290.040039 79.053802 2685790.0 79.059196 38242.410156 94.041199 9268.959961 94.819801 1276.449951 95.048698 3135265.5 95.278702 2097.040039 96.052696 1598.829956 97.053299 4502.370117 105.044403 919778.375 106.041603 5957.810059 106.775597 2236.560059 107.048798 4032122.0 107.323402 2385.5 108.052002 1837.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013939303 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb sulfoxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=OMOLDRXZKFFGJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939303 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939303 SCANS=5522 51.022598 455169.875 53.0383 56225.261719 58.0284 87551.617188 77.0382 1793079.25 79.053802 1822958.125 95.048698 4259787.0 105.044403 1272299.625 107.048798 1392070.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939304 PEPMASS=242.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ethiofencarb sulfoxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCS(=O)CC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=OMOLDRXZKFFGJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939304 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939304 SCANS=5523 50.014801 104981.070312 51.022598 827822.875 77.0382 972807.4375 79.053802 1259675.375 95.048698 2290921.25 105.044403 693785.75 107.048798 4228683.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939305 PEPMASS=363.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrasulfotole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(C)(=O)=O)=C1O INCHI=InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,21H,1-3H3 INCHIAUX=DWSPRBSLSXQIEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939305 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939305 SCANS=5524 52.917301 7973.450195 52.918301 9614.169922 52.919601 11714.419922 113.070702 87708.101562 154.663498 1173.150024 154.677307 1484.530029 157.060806 206.910004 250.998505 365865.84375 251.028198 186.979996 252.001999 2878.040039 279.769897 220.529999 283.024902 4691.180176 283.066315 315.820007 363.062286 292529.03125 364.065094 5372.819824 371.990601 186.970001 END IONS BEGIN IONS TITLE=CCMSLIB00013939306 PEPMASS=363.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrasulfotole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(C)(=O)=O)=C1O INCHI=InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,21H,1-3H3 INCHIAUX=DWSPRBSLSXQIEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939306 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939306 SCANS=5525 52.9165 354.089996 52.9174 2412.409912 52.918098 3246.26001 52.9188 2262.330078 52.9193 805.580017 52.919899 1742.219971 52.921501 234.919998 113.063004 527.330017 113.070503 199871.265625 114.073997 338.070007 154.663498 1164.5 154.676697 1574.339966 157.060501 2881.01001 172.014008 714.570007 250.018204 211.570007 250.998505 978817.5625 252.001694 11828.280273 269.052887 435.790009 283.025909 956.73999 283.068604 274.720001 363.062592 11692.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013939307 PEPMASS=363.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrasulfotole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(C)(=O)=O)=C1O INCHI=InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,21H,1-3H3 INCHIAUX=DWSPRBSLSXQIEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939307 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939307 SCANS=5526 46.994801 299.200012 52.917099 3906.379883 52.917801 6134.22998 52.918499 3413.689941 52.919102 7278.879883 52.919701 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrasulfotole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(C)(=O)=O)=C1O INCHI=InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,21H,1-3H3 INCHIAUX=DWSPRBSLSXQIEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939308 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939308 SCANS=5527 43.0177 1319.030029 44.0494 289.98999 44.979198 4827.25 45.9869 175.139999 46.994801 9959.860352 52.917702 12507.94043 52.919399 12634.509766 52.920601 391.720001 57.104 149.649994 62.9897 2899.459961 71.060204 2056.610107 71.615097 157.220001 73.582703 154.729996 79.550003 148.100006 101.0196 2127.709961 108.002602 609.75 109.044601 17475.990234 112.0317 162.690002 113.062698 601.580017 113.070702 104225.453125 115.001198 2423.629883 120.018097 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SMILES=CN1N=C(C)C(C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(C)(=O)=O)=C1O INCHI=InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,21H,1-3H3 INCHIAUX=DWSPRBSLSXQIEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939309 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939309 SCANS=5528 44.979198 17396.060547 46.994801 28044.810547 52.917702 11325.44043 52.9193 15030.269531 62.9897 8634.230469 101.019501 25328.039062 109.044601 54989.800781 112.0317 7725.540039 113.070702 71358.859375 115.000999 17798.150391 120.017899 26104.880859 121.025703 6305.509766 127.035202 22604.650391 129.014496 19039.130859 132.018005 17888.529297 133.025803 18157.619141 144.018005 9307.049805 144.991592 13277.580078 145.025894 6536.52002 147.6875 5309.029785 149.020706 61941.800781 156.991592 38493.640625 159.041504 33181.089844 160.012894 80173.9375 161.020706 60384.378906 162.028503 24253.980469 163.990005 42627.371094 164.997894 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USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939310 SCANS=5529 44.979099 29206.210938 46.994701 33027.300781 52.9179 14697.629883 52.919399 13277.30957 62.989601 12018.910156 83.028801 8902.669922 94.994698 11381.080078 101.019402 76195.242188 108.002502 8227.259766 109.044502 77008.171875 112.031601 33471.058594 113.019501 4330.779785 113.070602 40356.640625 114.027298 4316.819824 115.0009 35943.53125 120.017799 58090.148438 121.025597 14020.169922 125.019501 10382.0 127.035103 42199.300781 129.014496 26336.650391 132.017807 53635.53125 133.025696 25194.630859 141.014206 15607.910156 141.025803 11748.639648 142.022202 5117.509766 143.010193 7322.660156 143.030106 17577.699219 144.017899 39390.691406 144.991501 16990.539062 145.025696 20165.789062 147.035294 5429.930176 149.020599 35920.949219 156.991592 45248.289062 159.041397 10515.070312 160.012802 79569.921875 161.020599 73173.46875 162.028397 77174.046875 163.989899 101180.460938 164.997696 47368.21875 166.023499 5128.859863 172.012802 145363.375 173.019806 5139.930176 175.036194 4194.0 176.997803 10938.290039 178.023407 7099.310059 179.013504 9567.780273 189.015594 25932.669922 192.992905 12887.980469 206.018707 4196.600098 219.979904 89229.820312 220.987305 7885.77002 250.998596 8349.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013939311 PEPMASS=363.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyrasulfotole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1N=C(C)C(C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(C)(=O)=O)=C1O INCHI=InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,21H,1-3H3 INCHIAUX=DWSPRBSLSXQIEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939311 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939311 SCANS=5530 62.989601 4949.779785 63.022499 6141.459961 70.020897 4182.100098 75.022499 14039.69043 83.028702 9979.230469 94.021004 4811.350098 94.994598 18722.789062 99.022903 3269.290039 101.019302 45174.511719 108.002403 3712.75 109.044403 36916.550781 112.031403 13390.929688 113.019402 3291.72998 113.070503 85518.78125 113.992996 3923.879883 115.000801 13489.769531 119.009903 3713.969971 120.017799 22371.779297 121.025497 4479.640137 125.019402 29884.720703 127.035004 18307.990234 129.014496 7740.410156 132.0177 32515.160156 133.025604 9580.669922 141.014206 8035.799805 141.025696 7670.259766 143.009995 24499.849609 143.029907 7032.089844 144.017807 31352.900391 144.991501 5000.22998 145.025604 10831.389648 147.665298 3540.800049 147.669998 10165.44043 147.673996 5975.350098 147.679794 14533.19043 147.684906 12259.19043 147.690094 19124.380859 147.694595 9875.889648 147.7005 11446.519531 147.704895 6959.450195 147.7099 6467.100098 149.020599 25474.060547 156.991501 22091.060547 159.041306 16468.080078 160.012695 35115.550781 161.020493 28608.050781 162.028305 34522.5 163.989899 29016.380859 164.997696 28603.179688 166.023407 4685.439941 172.012695 66168.09375 173.020096 4243.540039 175.036194 4163.990234 176.997696 18647.669922 177.015396 9707.790039 178.0233 3811.209961 179.013504 5061.939941 189.015594 49181.578125 192.992706 22928.439453 206.018402 12279.75 219.979904 100464.359375 220.987595 40134.558594 250.998505 696269.375 252.001495 8276.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013939312 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=8-Hydroxyquinoline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=CC2=CC=CN=C12 INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939312 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939312 SCANS=5531 52.917801 5874.140137 52.918999 8480.719727 89.078796 3443.679932 118.065002 7601.410156 146.038406 7245.209961 146.059692 698331.75 146.080795 10173.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013939313 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=8-Hydroxyquinoline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=CC2=CC=CN=C12 INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939313 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939313 SCANS=5532 52.918301 3515.120117 52.918999 3213.070068 89.078796 2286.370117 91.053902 9715.429688 117.056801 2370.179932 118.064796 36930.140625 146.059692 604634.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013939314 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="8-Hydroxyquinoline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=CC2=CC=CN=C12 INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939314 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939314 SCANS=5533 50.0149 7517.0 51.022598 14424.589844 63.022598 8586.849609 65.0382 36244.828125 75.022598 4797.950195 78.033401 2543.840088 89.038101 18188.650391 90.045998 10851.599609 91.053802 59937.730469 117.0569 50739.71875 118.064598 15250.400391 128.049194 2664.22998 146.059601 16909.830078 147.667801 12653.429688 147.671906 2297.840088 147.677094 19491.25 147.681702 2490.659912 147.6875 43154.21875 147.692703 3059.399902 147.697998 18478.039062 147.702499 2202.75 147.707596 16468.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939315 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=8-Hydroxyquinoline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=CC2=CC=CN=C12 INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939315 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939315 SCANS=5534 52.918098 9476.040039 52.919201 5672.540039 91.053902 78266.867188 117.056999 57629.140625 118.064796 98225.15625 128.049393 14674.389648 146.059799 302457.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013939316 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=8-Hydroxyquinoline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=CC2=CC=CN=C12 INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939316 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939316 SCANS=5535 52.9188 14397.290039 65.0382 32769.988281 91.053802 158347.6875 96.0439 6560.569824 117.056801 132713.796875 118.064697 60719.390625 128.049103 16397.359375 146.059601 71846.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013939317 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=8-Hydroxyquinoline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=CC2=CC=CN=C12 INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939317 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939317 SCANS=5536 51.022701 6794.470215 52.917801 9959.910156 52.919601 6255.529785 65.0382 79210.96875 75.022598 4671.490234 77.0383 2401.120117 78.033501 6241.850098 89.0382 11874.610352 90.045998 23487.210938 91.053802 104933.296875 96.044098 6469.02002 117.0569 105361.789062 118.064697 12447.570312 128.049805 4554.970215 146.059799 7084.029785 END IONS BEGIN IONS TITLE=CCMSLIB00013939318 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=8-Hydroxyquinoline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=CC2=CC=CN=C12 INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939318 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939318 SCANS=5537 41.038399 2168.709961 51.022598 15327.30957 52.9189 16308.040039 63.022598 2884.830078 65.0382 85183.453125 75.022598 14266.759766 78.033699 6446.319824 89.0382 32513.300781 90.045998 33370.648438 91.053802 39400.789062 96.0438 3256.669922 117.0569 52961.371094 END IONS BEGIN IONS TITLE=CCMSLIB00013939319 PEPMASS=185.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fuberidazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=CC=CC=C2N=C1C1=CC=CO1 INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) INCHIAUX=UYJUZNLFJAWNEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939319 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939319 SCANS=5538 40.108799 128.389999 40.218899 121.300003 40.225498 129.610001 40.239899 126.529999 40.278599 108.110001 40.3307 114.07 40.441601 120.879997 40.511299 191.339996 40.593899 115.129997 40.639099 133.550003 40.849201 120.290001 40.8587 103.0 40.8605 111.669998 40.929798 124.790001 40.941101 118.860001 41.176998 115.029999 41.278 123.919998 41.305801 112.0 41.331699 108.690002 41.4058 102.209999 41.447601 112.690002 41.4548 122.940002 41.465599 116.269997 41.507801 112.269997 41.515301 113.790001 41.625301 114.18 41.641701 110.129997 41.706299 110.940002 41.7458 124.57 41.830502 143.850006 41.979301 122.889999 42.022301 108.529999 42.2248 113.919998 42.249901 114.550003 42.271301 136.960007 42.410198 111.760002 42.531601 182.369995 42.717899 280.51001 42.746201 379.609985 42.755699 122.660004 42.909901 120.400002 42.966 109.160004 43.011902 128.020004 43.0378 267.869995 43.406502 142.360001 43.463299 106.889999 43.743198 120.18 43.7649 137.559998 43.848 120.730003 43.905201 119.199997 44.029999 115.260002 44.290901 109.089996 44.4986 117.040001 44.5578 127.959999 44.689899 115.919998 44.9786 135.690002 45.174999 125.849998 45.1978 124.959999 45.2897 109.709999 45.305099 113.709999 45.4217 126.849998 45.780399 115.769997 45.786301 132.550003 45.931801 114.940002 45.989498 119.459999 46.025501 117.379997 46.190399 139.009995 46.354401 138.190002 46.503899 137.520004 46.57 129.330002 46.868599 139.270004 46.9118 131.740005 46.922901 210.800003 47.148102 127.400002 47.172401 118.139999 47.1992 103.57 47.2253 117.459999 47.320702 126.220001 47.357201 134.289993 47.390999 114.129997 47.408501 119.07 47.419399 121.889999 47.609501 135.059998 47.613701 128.149994 47.632999 125.860001 47.6861 231.619995 47.782501 140.460007 47.879902 128.990005 47.959702 102.07 48.007 133.419998 48.174099 109.849998 48.239899 103.639999 48.3097 130.990005 48.420898 141.570007 48.5014 110.989998 48.644798 136.429993 49.026402 117.059998 49.1348 129.850006 49.2616 115.07 49.381401 121.889999 49.6119 116.660004 49.649799 175.350006 49.737999 130.699997 49.954899 118.160004 50.2649 133.449997 50.269402 115.720001 50.934898 134.610001 51.098099 116.330002 51.2598 126.339996 51.8316 113.300003 51.992001 148.690002 52.0355 200.839996 52.048599 142.110001 52.070599 116.949997 52.1007 121.190002 52.1987 148.429993 52.349602 123.660004 52.418701 382.119995 52.450699 131.0 52.476398 119.300003 52.488201 125.980003 52.493099 377.329987 52.704601 134.570007 52.7747 106.75 52.9142 112.599998 52.917099 3675.77002 52.917999 6012.680176 52.918499 807.669983 52.919102 11174.169922 52.919899 1195.77002 53.056599 128.410004 53.1647 124.959999 53.345402 144.720001 53.385601 111.150002 53.408401 142.070007 53.448399 109.989998 53.532001 126.459999 53.805801 139.690002 53.8363 128.410004 53.9408 120.260002 53.9786 113.349998 54.3195 148.350006 54.3241 276.279999 54.327801 105.220001 54.447601 115.849998 54.513599 132.100006 54.524601 113.690002 54.605301 113.440002 54.647999 124.580002 54.7132 123.400002 54.7771 203.210007 54.8297 124.370003 54.8783 119.699997 54.9856 114.0 55.333401 228.949997 55.3997 125.029999 55.547298 119.660004 55.6078 128.729996 55.650799 117.480003 55.872299 129.429993 55.959301 119.339996 56.094898 207.380005 56.122398 114.230003 56.470001 135.589996 56.617901 149.970001 56.644699 169.240005 56.780102 130.550003 56.915699 141.350006 57.041199 110.940002 57.884899 121.0 58.098202 650.700012 58.1021 156.279999 58.1754 124.290001 58.480598 121.970001 58.496601 120.610001 58.502701 119.900002 58.714199 363.369995 58.717201 116.120003 58.759102 117.690002 58.783298 114.769997 58.842899 109.540001 58.928902 117.510002 58.940498 116.879997 58.998798 141.970001 59.199299 118.989998 59.219101 113.650002 59.325199 129.809998 59.455399 126.730003 59.904598 123.07 60.324402 141.490005 60.5103 142.009995 60.662998 252.210007 60.688801 129.470001 60.8237 121.370003 60.837399 110.769997 60.8801 188.75 61.012199 138.550003 61.330399 134.869995 62.205299 115.910004 62.2299 130.559998 62.245399 138.229996 62.318001 109.57 62.496899 128.639999 62.6231 123.5 62.682999 200.320007 63.4347 159.139999 63.561001 116.879997 63.6852 125.160004 63.794498 111.959999 63.934799 125.629997 64.031601 593.799988 64.074203 120.849998 64.229401 140.570007 64.408501 128.880005 64.779701 122.82 64.843597 122.379997 64.8451 140.339996 64.875603 125.669998 65.005402 124.720001 65.039101 746.200012 65.380798 188.059998 65.403198 174.479996 65.518898 130.710007 65.725197 134.259995 66.216904 119.300003 66.555496 122.470001 66.5877 141.169998 66.788498 132.839996 67.018501 187.509995 67.296997 113.730003 67.648598 126.199997 67.675598 112.949997 67.944298 129.259995 67.959702 121.650002 68.089302 130.949997 68.276703 129.270004 68.2938 155.100006 68.434097 114.57 68.575996 137.389999 68.613297 134.490005 68.6297 124.730003 68.651497 107.279999 68.821602 131.410004 69.058899 122.349998 69.156998 116.349998 69.2173 227.800003 69.261597 110.419998 69.270302 127.480003 69.5392 117.190002 69.592102 118.07 70.032303 112.029999 70.0989 121.580002 70.1745 132.070007 70.315102 132.880005 71.319199 150.639999 71.366898 127.269997 71.584503 111.309998 71.819801 130.639999 72.319 119.160004 72.395599 132.779999 72.929901 112.839996 73.180099 115.5 73.184799 134.779999 73.195198 130.789993 73.405296 128.759995 73.455704 139.009995 73.718597 112.279999 74.403397 166.399994 74.548798 142.529999 74.754501 129.160004 74.982498 113.360001 75.090103 115.589996 75.331902 128.330002 75.565102 138.0 75.807098 151.589996 75.849297 124.089996 76.073601 115.779999 76.155701 115.5 76.235802 273.049988 76.298302 130.929993 76.600403 141.119995 76.667297 122.82 76.737099 171.839996 76.755997 124.889999 76.941002 126.330002 77.038597 354.279999 77.366798 114.480003 77.594498 114.739998 78.036102 118.099998 78.118202 130.240005 78.3209 127.110001 78.387299 124.980003 78.9729 118.529999 79.053703 596.469971 79.742599 132.740005 79.763397 126.779999 79.843803 154.229996 79.932899 145.800003 80.061501 120.769997 80.078201 346.540009 80.228798 134.020004 80.450203 141.710007 80.713898 122.629997 80.902802 117.18 80.9104 139.070007 81.122002 128.110001 82.111801 122.919998 82.926498 117.660004 82.995796 154.919998 83.085403 124.300003 83.099197 127.099998 83.232697 134.009995 83.311897 137.399994 83.5037 134.220001 83.647202 122.089996 83.699799 115.669998 84.25 120.110001 84.259903 116.199997 84.262604 120.470001 84.368797 121.25 85.256203 138.960007 86.246101 114.18 86.415199 127.919998 86.572701 139.429993 86.671501 735.380005 87.360397 109.779999 87.6203 127.220001 87.954102 129.880005 88.0326 123.589996 88.0998 133.550003 89.004997 304.5 89.486801 125.459999 89.840698 123.389999 90.410301 123.800003 90.457001 135.0 90.551903 128.089996 90.651199 130.820007 91.398804 126.879997 91.488098 281.910004 91.671402 125.970001 91.881897 115.25 92.025703 195.380005 92.562897 136.509995 92.797997 133.279999 92.947304 130.710007 93.207603 485.880005 93.545403 124.18 93.7248 478.299988 93.902496 130.600006 94.029198 285.589996 94.317398 143.300003 94.375298 125.089996 94.457298 124.589996 95.0485 144.179993 95.087402 120.790001 95.406502 155.770004 95.784798 140.520004 96.051498 134.149994 96.747498 130.050003 96.9217 135.029999 97.187698 116.610001 98.136101 164.929993 98.798599 142.75 99.964302 137.289993 100.242203 116.220001 100.283203 128.289993 100.471703 126.879997 100.603302 126.110001 101.645897 125.32 101.676697 139.009995 101.728897 128.369995 102.345497 121.309998 102.386101 128.910004 102.969101 142.839996 103.108101 127.019997 103.256699 150.910004 103.451897 134.690002 103.545601 118.550003 103.591599 117.900002 103.650803 115.379997 103.908203 134.089996 104.156998 118.360001 104.945503 119.209999 105.128197 119.769997 105.1791 130.149994 105.254799 132.809998 105.987801 118.709999 106.138199 129.160004 106.576897 145.529999 106.765297 127.300003 106.775299 279.829987 107.041702 302.119995 107.048698 244943.484375 107.084503 159.130005 107.176598 140.809998 107.245697 115.360001 107.322998 189.729996 107.858597 113.029999 108.125099 129.419998 108.1698 110.699997 109.721397 130.330002 109.8825 321.709991 110.060402 141.809998 110.311798 123.199997 110.5597 132.960007 110.990501 130.0 111.226997 134.119995 111.269203 138.740005 112.233902 143.380005 112.617401 128.029999 112.707901 120.379997 113.947304 119.699997 114.726997 118.25 115.1092 130.369995 115.405602 127.129997 115.7911 124.059998 116.202103 213.309998 116.916 134.949997 117.960899 127.07 118.053596 1838.670044 118.250702 128.410004 119.104599 137.729996 119.108101 139.520004 119.724899 125.910004 120.092697 138.389999 120.174103 253.089996 120.196198 127.489998 120.593498 134.110001 121.100197 123.760002 121.774002 123.209999 123.332497 115.940002 123.528603 125.860001 123.606499 124.629997 123.827301 128.960007 124.093498 131.139999 124.182297 121.849998 124.200897 138.729996 124.555099 113.470001 124.705002 152.860001 125.627899 130.110001 126.044601 126.010002 126.090797 336.779999 126.391602 133.039993 126.663803 124.489998 128.404999 129.720001 129.243698 126.25 129.250305 145.300003 130.540894 123.510002 130.608795 175.570007 130.779495 139.600006 131.5233 118.019997 131.559494 217.110001 132.266693 121.68 132.567307 125.279999 133.272003 435.170013 134.261093 135.089996 134.746201 126.470001 135.268204 125.059998 135.858002 161.75 137.287796 135.880005 137.904694 693.849976 138.342606 124.269997 138.427399 130.0 138.633102 122.550003 139.621506 122.919998 139.7565 124.879997 139.887604 122.510002 139.926498 142.880005 140.106598 133.169998 141.350693 137.960007 141.382904 400.839996 141.516602 110.82 141.653793 143.0 141.973099 115.599998 143.429901 494.109985 143.931702 123.82 143.977402 163.910004 144.764099 125.059998 144.829498 114.120003 145.930893 125.209999 146.069397 143.850006 146.110901 114.910004 146.639099 131.029999 146.807205 119.099998 147.687805 114.360001 147.840302 134.169998 148.371002 132.479996 148.946899 146.809998 149.367905 155.869995 149.702896 119.830002 151.071793 126.559998 151.9328 124.239998 152.174194 130.020004 153.866501 152.639999 154.098907 125.730003 156.068802 5393.740234 156.488602 128.820007 157.076004 65552.273438 157.121796 126.139999 159.550797 135.0 159.824799 145.509995 162.487396 134.559998 162.723404 124.419998 164.584702 149.270004 164.767105 151.570007 164.929398 123.120003 165.163406 141.529999 166.563995 137.809998 167.105606 123.970001 168.918106 128.979996 171.307007 139.289993 173.884003 139.440002 180.193695 115.970001 180.618393 146.970001 181.944107 142.479996 182.123398 145.220001 182.813599 127.349998 183.210495 240.899994 184.063004 6746.819824 184.342606 160.940002 184.4496 5800.27002 184.487106 140.550003 185.052994 319.149994 185.071106 6059789.0 185.090103 2559.139893 185.695602 6136.140137 186.074005 5310.279785 186.565002 127.959999 188.289703 128.039993 192.785599 138.419998 195.990402 135.869995 END IONS BEGIN IONS TITLE=CCMSLIB00013939320 PEPMASS=185.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fuberidazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=CC=CC=C2N=C1C1=CC=CO1 INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) INCHIAUX=UYJUZNLFJAWNEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939320 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939320 SCANS=5539 52.917599 487.230011 52.9184 4715.870117 52.919201 1417.119995 65.038803 1546.150024 77.038399 2447.26001 79.053902 14652.30957 92.049202 10372.120117 95.048798 5907.439941 105.044403 1057.22998 107.048798 233845.34375 118.052803 1983.27002 119.060204 1888.829956 126.0914 893.429993 129.044296 389.799988 130.064896 14756.80957 131.059906 1646.47998 142.052094 1415.02002 143.060104 3282.360107 146.059402 647.77002 155.060806 840.830017 156.067993 124377.757812 156.589005 1213.900024 157.075806 1315705.75 157.565506 1357.170044 158.078201 481.589996 163.049896 1557.189941 184.062805 4287.910156 184.447693 4054.050049 185.052902 605.200012 185.070694 3392036.25 185.697098 4149.27002 186.073502 3123.320068 END IONS BEGIN IONS TITLE=CCMSLIB00013939321 PEPMASS=185.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fuberidazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=CC=CC=C2N=C1C1=CC=CO1 INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) INCHIAUX=UYJUZNLFJAWNEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939321 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939321 SCANS=5540 50.0149 40129.089844 51.022701 111006.953125 63.022701 44024.230469 65.0383 352868.5 75.022697 29525.080078 76.030502 27649.259766 77.0383 62334.078125 91.041397 46258.078125 92.049301 186076.5625 95.048897 151643.09375 102.046204 24519.660156 103.041496 149335.6875 103.0541 53140.039062 104.049301 35596.050781 105.044502 43973.988281 118.052399 94235.492188 119.060303 70159.171875 128.049393 45984.75 129.0448 40476.828125 129.057205 97045.6875 130.039993 23521.839844 130.065094 140386.046875 131.060303 55874.21875 142.052597 44180.300781 147.685394 35560.820312 155.060501 133184.8125 156.068207 721659.25 157.076004 523266.53125 185.071106 49126.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013939322 PEPMASS=185.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fuberidazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=CC=CC=C2N=C1C1=CC=CO1 INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) INCHIAUX=UYJUZNLFJAWNEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939322 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939322 SCANS=5541 65.0383 20554.300781 77.0383 13858.25 79.053802 47122.980469 92.049202 112078.921875 95.048798 42596.519531 103.053902 19114.689453 105.044403 12049.950195 107.048798 154151.203125 118.052299 17733.849609 119.060097 28638.910156 129.044601 16493.720703 129.057098 16142.950195 130.064896 170140.921875 131.060104 38009.359375 142.052307 34711.25 143.060196 22368.810547 155.060394 21293.830078 156.0681 929079.6875 157.075806 2378133.25 185.070801 842704.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013939323 PEPMASS=185.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fuberidazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=CC=CC=C2N=C1C1=CC=CO1 INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) INCHIAUX=UYJUZNLFJAWNEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939323 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939323 SCANS=5542 43.017502 415.399994 50.015099 674.940002 51.022701 9405.80957 52.0182 356.549988 52.917301 4482.790039 52.918201 5449.689941 52.9189 925.890015 52.919399 6803.839844 52.9202 738.830017 53.0383 649.169983 54.033798 1534.099976 55.053799 669.630005 63.023102 613.869995 65.0383 177462.203125 65.042397 1390.089966 65.044197 1446.660034 67.017601 5386.830078 67.041496 1544.069946 77.0383 48143.429688 78.046204 1227.48999 79.028801 530.710022 79.053802 49284.949219 82.028702 388.440002 89.0383 5550.589844 90.033699 5090.390137 91.041397 2101.399902 92.043602 1274.27002 92.049301 315688.09375 92.055496 365.269989 95.042999 349.640015 95.048798 136356.734375 96.044403 1071.560059 102.033699 3889.639893 102.046204 5933.279785 103.041496 33566.648438 103.054001 84085.898438 104.042198 931.650024 104.049301 34390.699219 105.044403 39844.46875 107.048698 59441.769531 110.0597 1335.0 115.041702 1334.170044 115.054001 1760.449951 116.049301 9000.379883 116.059799 321.170013 117.044701 6160.629883 117.057098 17937.390625 118.052399 113300.25 119.060204 109808.25 119.070297 445.25 120.044296 7685.069824 128.039703 502.119995 128.049393 28349.400391 129.0448 57837.320312 129.057205 131854.375 129.068207 566.460022 130.040207 16254.740234 130.065002 302523.0 131.060196 115424.453125 131.070206 1312.339966 132.0681 3925.51001 133.075897 6287.439941 134.059998 348.720001 140.049393 16492.179688 142.052505 90417.78125 143.060303 34990.511719 145.039902 339.059998 146.059998 10502.620117 147.055298 15407.070312 147.663193 346.98999 147.670105 1880.890015 147.680099 2655.800049 147.688797 3187.72998 147.693802 847.659973 147.700607 2168.149902 147.709396 1130.140015 148.075607 991.369995 155.060501 137396.375 155.588196 1192.290039 156.068207 1591997.0 156.550995 1134.560059 156.590393 353.529999 157.075897 1098219.125 157.091202 830.559998 157.563293 559.48999 158.0793 567.929993 163.050201 6598.390137 184.063293 1709.099976 185.070999 92374.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013939324 PEPMASS=185.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fuberidazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=CC=CC=C2N=C1C1=CC=CO1 INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) INCHIAUX=UYJUZNLFJAWNEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939324 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939324 SCANS=5543 65.0383 502543.28125 77.0383 74689.226562 91.041397 25804.359375 92.049202 353182.09375 95.048897 190530.4375 102.046204 34563.480469 103.041397 214820.640625 103.054001 114924.132812 104.049301 87615.359375 105.044502 55221.140625 118.052399 214784.15625 119.060204 153210.40625 128.049393 73237.148438 129.044998 53453.570312 129.057205 270561.25 130.039993 40445.210938 130.065094 199091.625 131.060303 110884.5 142.052597 78423.367188 155.060501 325431.09375 156.068207 1053898.5 157.076096 235550.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013939325 PEPMASS=185.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fuberidazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1C2=CC=CC=C2N=C1C1=CC=CO1 INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13) INCHIAUX=UYJUZNLFJAWNEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939325 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939325 SCANS=5544 51.022598 58666.539062 65.0383 689716.8125 77.0383 121294.4375 90.0336 24391.550781 91.041397 88024.640625 92.049202 235368.4375 95.048897 281941.25 102.033699 25895.619141 102.046204 59253.769531 103.041397 391176.09375 103.054001 73579.617188 104.049301 85002.382812 105.044502 83464.9375 115.041496 22404.419922 118.052399 190589.34375 119.060204 110268.476562 128.049393 109122.820312 129.044907 46599.679688 129.057205 193622.328125 130.039902 41638.96875 130.065094 73306.59375 131.060303 48789.789062 142.052597 34127.371094 155.060501 298628.125 156.068298 346690.0 157.076096 30438.150391 END IONS BEGIN IONS TITLE=CCMSLIB00013939326 PEPMASS=261.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromacil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)N1C(=O)NC(C)=C(Br)C1=O INCHI=InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) INCHIAUX=CTSLUCNDVMMDHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939326 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939326 SCANS=5545 52.9175 7182.029785 52.918098 4073.209961 52.919201 10532.400391 52.919998 5153.310059 161.954605 7534.049805 187.934402 13518.740234 204.236496 6737.970215 204.960693 8271542.0 205.6884 8074.799805 205.963104 13154.339844 260.991913 2203.620117 261.02359 267944.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013939327 PEPMASS=261.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromacil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)N1C(=O)NC(C)=C(Br)C1=O INCHI=InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) INCHIAUX=CTSLUCNDVMMDHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939327 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939327 SCANS=5546 161.954803 271610.15625 186.950104 60783.710938 187.934097 406498.34375 204.960693 7111383.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939328 PEPMASS=261.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromacil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)N1C(=O)NC(C)=C(Br)C1=O INCHI=InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) INCHIAUX=CTSLUCNDVMMDHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939328 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939328 SCANS=5547 42.033699 15520.870117 54.0336 87978.507812 69.008102 17906.5 69.992104 16383.269531 83.036301 30252.009766 97.039497 14159.320312 98.047203 35562.480469 106.948799 33878.191406 118.948799 22803.779297 126.042198 11021.669922 131.944107 341137.375 133.959793 132862.828125 143.944305 13211.959961 159.938904 15046.05957 161.954697 1230973.625 186.949997 327844.59375 187.934006 1666149.25 204.960602 3777039.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939329 PEPMASS=261.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromacil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)N1C(=O)NC(C)=C(Br)C1=O INCHI=InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) INCHIAUX=CTSLUCNDVMMDHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939329 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939329 SCANS=5548 42.0336 43292.210938 54.0336 348870.90625 55.041401 47785.941406 69.008102 80802.523438 69.992104 68562.859375 83.036301 116472.617188 98.047203 73367.640625 104.933197 38231.121094 106.948799 143018.53125 118.948799 57356.429688 131.944107 1251909.0 133.959793 278708.40625 143.944199 47592.199219 161.954697 1142584.625 186.949997 311658.4375 187.934006 1373169.25 204.960602 1005586.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939330 PEPMASS=261.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromacil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)N1C(=O)NC(C)=C(Br)C1=O INCHI=InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) INCHIAUX=CTSLUCNDVMMDHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939330 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939330 SCANS=5549 42.0336 60692.511719 44.012798 59382.5 52.017899 104119.679688 54.033501 624564.6875 55.041401 137202.9375 69.008003 143628.046875 69.991997 111265.171875 83.036201 181755.25 92.933098 103490.140625 98.047096 75819.640625 104.933098 177167.1875 105.928299 96424.757812 106.912399 55620.171875 106.948799 253111.609375 118.9487 51578.988281 131.944 1787575.75 133.959702 227836.15625 143.944107 55878.199219 161.954605 565770.625 186.949905 145376.578125 187.933899 582340.3125 204.960495 203415.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013939331 PEPMASS=261.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bromacil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)N1C(=O)NC(C)=C(Br)C1=O INCHI=InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) INCHIAUX=CTSLUCNDVMMDHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939331 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939331 SCANS=5550 42.0336 70112.0625 43.0177 21493.029297 44.012901 86187.15625 52.018002 251143.953125 54.0336 765114.1875 55.041401 204493.625 64.017899 23509.929688 68.012802 40423.640625 69.008102 147958.125 69.044502 35957.589844 69.992104 125478.210938 83.036301 151027.015625 92.933197 160820.3125 98.047302 47572.808594 104.933197 381598.15625 105.928497 171696.0625 106.912498 68619.679688 106.948898 251554.859375 116.933197 48677.019531 118.948799 31719.779297 131.944107 1404066.25 133.9599 119676.328125 143.944305 31760.519531 161.954803 183584.140625 186.950104 43976.378906 187.934097 155788.921875 204.9608 31694.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013939332 PEPMASS=261.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bromacil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(C)N1C(=O)NC(C)=C(Br)C1=O INCHI=InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) INCHIAUX=CTSLUCNDVMMDHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939332 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939332 SCANS=5551 52.018101 179516.421875 54.033699 445716.90625 55.0415 83742.429688 68.013 42760.5 69.008202 87761.820312 69.992203 81090.898438 83.0364 85742.15625 92.933296 105809.210938 98.047302 39972.738281 104.933296 233040.84375 105.928596 89495.90625 106.912598 41231.25 106.948997 138101.875 116.933296 30929.720703 118.948997 29589.060547 131.944305 892282.75 133.960007 145787.015625 143.944305 23692.199219 161.954895 613639.625 186.950104 180008.125 187.934204 830760.75 204.9608 1010641.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939333 PEPMASS=236.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carboxin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=GYSSRZJIHXQEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939333 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939333 SCANS=5552 104.070198 66983.0 117.036499 103378.929688 124.021202 75844.726562 143.015793 4139659.0 208.042603 138429.828125 236.074097 1633759.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939334 PEPMASS=236.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carboxin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=GYSSRZJIHXQEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939334 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939334 SCANS=5553 43.017601 400115.0 43.019798 19577.480469 43.020802 8049.370117 44.979099 34521.78125 58.994701 20500.529297 61.028099 13192.450195 73.0103 29407.619141 86.989601 55534.609375 89.005203 11574.290039 93.0569 292855.34375 99.025902 31149.509766 104.070503 9829.839844 115.020798 13584.419922 117.036499 77780.132812 120.043999 13265.799805 124.021202 314033.46875 132.044098 94209.21875 143.015793 3867075.25 146.059692 35809.851562 162.036697 14895.480469 165.024002 49900.078125 166.031799 100685.34375 174.054596 15596.480469 190.031906 14985.120117 208.042496 58436.710938 236.073807 51324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013939335 PEPMASS=236.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carboxin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=GYSSRZJIHXQEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939335 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939335 SCANS=5554 43.017601 1022731.75 43.019798 53863.859375 43.020802 26618.769531 44.979099 58111.988281 52.918301 17534.460938 58.994701 56333.128906 61.028 19832.949219 73.0103 34774.460938 80.049103 11694.259766 86.989601 69933.65625 89.005203 18201.919922 92.049004 22982.660156 93.0569 676380.5625 95.048698 10795.219727 99.025902 22772.490234 104.049103 27830.720703 115.020897 15549.879883 117.036598 14772.740234 120.043999 16594.119141 124.021202 281328.28125 132.044006 96633.882812 143.015793 1327235.625 146.059692 36872.46875 148.021301 10659.799805 162.036804 21488.570312 165.023895 33982.941406 166.031693 37114.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013939336 PEPMASS=236.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carboxin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=GYSSRZJIHXQEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939336 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939336 SCANS=5555 43.017601 1282957.5 43.019798 67497.570312 43.020802 34270.109375 44.979099 39731.878906 58.994598 51071.78125 80.049103 53678.03125 86.989502 37555.96875 92.049103 37123.691406 93.0569 876267.6875 95.048698 33853.460938 104.049103 42820.390625 124.021202 165017.28125 132.044006 93636.289062 143.015793 237355.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013939337 PEPMASS=236.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carboxin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=GYSSRZJIHXQEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939337 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939337 SCANS=5556 43.017601 1607292.125 43.019798 81669.609375 43.020802 45982.871094 44.979099 36128.898438 58.994701 47625.308594 66.045998 56504.96875 80.049103 121642.5 92.049103 57568.800781 93.0569 1128281.25 95.048698 90730.429688 104.049103 68439.710938 124.021202 79657.507812 132.044098 78281.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013939338 PEPMASS=236.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Carboxin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=GYSSRZJIHXQEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939338 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939338 SCANS=5557 43.017601 1483711.875 43.019798 71442.59375 43.020802 39952.730469 44.979099 39016.171875 58.994701 36275.929688 65.0382 42831.640625 66.045998 146269.453125 77.0382 51901.679688 80.049103 129908.6875 92.049103 77313.703125 93.0569 978747.625 95.048698 136655.90625 104.049103 68922.007812 105.044403 39072.851562 132.044098 38312.558594 END IONS BEGIN IONS TITLE=CCMSLIB00013939339 PEPMASS=236.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Carboxin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) INCHIAUX=GYSSRZJIHXQEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939339 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939339 SCANS=5558 43.017601 1186246.875 51.022598 61935.171875 58.994701 46594.78125 65.0382 68575.257812 66.045998 119767.539062 77.0382 44672.078125 80.049103 68819.132812 92.049103 74239.421875 93.0569 772765.0 95.048798 89734.78125 104.049103 41729.140625 105.044403 23657.330078 124.021202 103740.429688 132.044098 61111.628906 143.015793 214192.78125 146.059799 15944.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013939340 PEPMASS=214.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmetryn; Semeron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) INCHIAUX=HCRWJJJUKUVORR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939340 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939340 SCANS=5559 43.054798 1215.719971 48.912399 951.570007 52.917198 3853.969971 52.917999 14304.320312 52.918701 4204.209961 52.919601 4634.040039 52.9202 1669.119995 53.3661 997.919983 54.982601 1279.339966 57.0452 7642.410156 68.914101 1297.839966 74.006599 1128.719971 77.181602 914.130005 78.841103 932.119995 82.0401 24066.089844 82.364899 1120.859985 91.032402 11695.639648 105.093002 1187.099976 116.028099 4990.080078 124.062202 11147.25 124.086899 36959.988281 126.374802 902.72998 130.042999 5342.709961 141.000397 2384.050049 154.031906 44058.960938 157.041702 1506.640015 158.026794 3161.169922 166.108795 4032.47998 172.065308 1726938.25 196.042603 9339.019531 199.089005 16547.439453 213.340302 8163.180176 214.052795 21573.060547 214.088501 3533.290039 214.112198 8990826.0 214.252899 8356.19043 214.888107 7878.240234 215.114395 10488.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013939341 PEPMASS=214.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmetryn; Semeron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) INCHIAUX=HCRWJJJUKUVORR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939341 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939341 SCANS=5560 41.038399 17076.599609 43.029099 17818.109375 43.0541 23267.429688 52.917099 3662.409912 52.918201 2092.01001 52.9189 4663.77002 52.919498 5674.810059 57.044601 147516.109375 57.047798 1554.51001 68.0243 16311.540039 74.005898 12568.959961 82.039803 469340.25 82.045197 1083.890015 85.075897 19611.369141 88.0214 39504.039062 91.032303 367407.8125 95.048897 2519.120117 99.066399 88780.289062 99.073601 483.859985 105.047897 1942.109985 108.043999 2609.629883 110.059898 20064.839844 110.071297 6125.379883 116.027603 156989.09375 124.052399 529.940002 124.061699 290013.90625 124.0868 151661.40625 124.097 1551.98999 126.077202 3737.5 130.043304 146936.8125 139.008102 602.280029 142.072403 6782.529785 154.031906 49780.320312 157.041901 10440.69043 158.074799 13663.230469 166.108597 26749.0 170.048996 1279.439941 171.506393 5208.720215 172.065094 4663023.5 172.626602 6247.52002 173.0681 2802.550049 199.088501 1506.01001 213.336105 1148.949951 214.065903 651.349976 214.112106 1331724.5 214.252808 1476.97998 214.892502 1004.049988 215.112198 1453.51001 END IONS BEGIN IONS TITLE=CCMSLIB00013939342 PEPMASS=214.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmetryn; Semeron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) INCHIAUX=HCRWJJJUKUVORR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939342 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939342 SCANS=5561 43.028801 114092.710938 43.054001 42516.46875 57.044399 713041.5 68.024002 116360.84375 74.0056 110723.257812 82.039703 1536632.25 88.021202 103011.601562 91.032097 915144.6875 99.0662 214287.859375 116.027496 369746.3125 124.0616 594258.1875 130.043198 330052.0625 172.065201 1724299.125 214.112396 51957.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013939343 PEPMASS=214.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmetryn; Semeron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) INCHIAUX=HCRWJJJUKUVORR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939343 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939343 SCANS=5562 41.0383 55678.390625 43.028801 263739.40625 43.054001 43747.378906 55.028801 36800.878906 57.044399 1209177.75 57.047798 43249.328125 57.0494 31467.099609 68.024002 287201.125 74.0056 332599.8125 82.039703 2234667.25 88.021202 109110.21875 91.032204 567564.9375 99.066299 126851.59375 116.027496 240446.921875 124.0616 262331.5625 130.043198 174776.453125 172.065308 208940.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939344 PEPMASS=214.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmetryn; Semeron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) INCHIAUX=HCRWJJJUKUVORR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939344 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939344 SCANS=5563 41.038399 96078.257812 43.028801 559056.0 55.028801 188449.875 57.044399 2146148.5 68.024002 663421.4375 74.0056 770309.3125 82.039703 3511800.75 88.021202 120939.382812 91.032097 322837.375 116.027397 126465.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013939345 PEPMASS=214.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desmetryn; Semeron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) INCHIAUX=HCRWJJJUKUVORR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939345 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939345 SCANS=5564 41.0383 146646.984375 43.028801 924713.0 43.054001 71683.117188 46.994701 145629.84375 55.028801 517337.53125 57.044399 2974488.75 57.047798 119486.359375 57.0494 71375.171875 68.024002 1104918.625 74.005501 1119798.0 82.039597 4123615.0 88.021202 102267.210938 91.032097 131093.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013939346 PEPMASS=214.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Desmetryn; Semeron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(SC)=NC(NC(C)C)=N1 INCHI=InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) INCHIAUX=HCRWJJJUKUVORR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939346 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939346 SCANS=5565 41.0383 112559.132812 43.028801 794425.125 46.994701 125676.507812 55.028801 327651.53125 57.044399 2390481.75 57.047798 88245.601562 68.024002 815776.8125 74.0056 713400.125 82.039703 3593366.25 88.021202 142232.015625 91.032097 715860.6875 99.066299 173760.203125 116.027496 302642.1875 124.0616 350613.75 130.043198 225861.046875 172.065201 409703.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939347 PEPMASS=336.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloquintocet-mexyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 INCHI=InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 INCHIAUX=COYBRKAVBMYYSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939347 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939347 SCANS=5566 179.013702 18423.919922 192.021103 26466.330078 220.0159 19913.619141 238.026596 2171213.25 239.029495 20978.929688 336.136292 326181.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013939348 PEPMASS=336.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloquintocet-mexyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 INCHI=InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 INCHIAUX=COYBRKAVBMYYSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939348 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939348 SCANS=5567 41.038399 1318.02002 45.033298 5046.339844 52.9188 1018.659973 52.919201 1073.130005 57.069698 69585.21875 89.059196 5583.959961 154.663498 1155.569946 179.013107 414850.1875 180.018005 3117.699951 192.020905 638580.3125 193.024399 3929.899902 207.065506 1186.130005 220.016006 95042.867188 220.040604 1048.180054 238.000702 940.289978 238.026596 1693249.75 239.029602 17493.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013939349 PEPMASS=336.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloquintocet-mexyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 INCHI=InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 INCHIAUX=COYBRKAVBMYYSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939349 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939349 SCANS=5568 45.033298 6555.410156 52.917999 8307.80957 52.918598 5173.700195 52.919399 7756.279785 57.069599 111329.453125 179.013 1272037.375 180.0186 15529.30957 192.020905 1497121.5 193.024307 12519.129883 220.0159 37952.460938 238.026505 307465.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939350 PEPMASS=336.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloquintocet-mexyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 INCHI=InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 INCHIAUX=COYBRKAVBMYYSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939350 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939350 SCANS=5569 41.038502 10007.629883 45.033298 5665.009766 52.917702 10322.5 52.918598 7017.549805 52.920101 7071.27002 57.069698 113517.75 128.049393 6080.52002 151.018295 98358.257812 162.010498 43826.300781 163.018295 9661.570312 164.026199 22174.019531 179.013199 1474071.625 180.020294 52091.421875 191.013199 4462.790039 192.021103 1349325.25 193.024506 11853.660156 238.026794 17179.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013939351 PEPMASS=336.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloquintocet-mexyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 INCHI=InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 INCHIAUX=COYBRKAVBMYYSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939351 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939351 SCANS=5570 57.069599 89467.523438 127.041298 36139.53125 128.049103 24679.75 144.044205 24201.949219 151.018005 534504.125 162.010193 203410.09375 163.018005 43820.828125 164.025894 51390.101562 179.012894 1149290.125 180.020493 125856.976562 192.020798 749664.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013939352 PEPMASS=336.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cloquintocet-mexyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 INCHI=InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 INCHIAUX=COYBRKAVBMYYSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939352 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939352 SCANS=5571 57.069698 58792.480469 116.049301 38440.019531 126.033798 33096.929688 127.041496 145845.0625 128.049301 37053.710938 129.057205 20567.820312 134.059906 98756.15625 144.044296 82666.703125 151.018204 1013697.3125 154.039902 32265.679688 162.010498 286431.375 163.018295 58672.800781 164.026093 40927.878906 179.013199 532592.5 180.020905 120110.320312 192.021103 258876.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013939353 PEPMASS=336.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cloquintocet-mexyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12 INCHI=InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3 INCHIAUX=COYBRKAVBMYYSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939353 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939353 SCANS=5572 57.069599 55686.609375 89.0382 73739.492188 116.049103 93336.867188 126.0336 35504.179688 127.041298 107708.523438 134.059799 124998.648438 144.044098 30454.179688 147.685303 26061.900391 151.018005 403999.9375 162.0103 89172.390625 179.013 852883.5 180.020401 57060.511719 192.020798 820213.25 238.026596 96434.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013939354 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Promecarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(=CC(C)=C1)C(C)C INCHI=InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) INCHIAUX=DTAPQAJKAFRNJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939354 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939354 SCANS=5573 43.054298 4679.060059 52.918201 11374.339844 52.919102 8383.570312 90.054703 15841.299805 107.048897 1831.01001 109.064598 1824672.625 151.111694 1388913.375 208.133301 13125.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013939355 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Promecarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(=CC(C)=C1)C(C)C INCHI=InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) INCHIAUX=DTAPQAJKAFRNJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939355 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939355 SCANS=5574 41.0383 52416.851562 43.053902 105908.703125 52.9179 1959.569946 52.918701 3108.25 52.919498 1806.969971 81.069603 7504.790039 90.054398 1763.719971 91.053802 49737.761719 107.048599 9646.959961 109.064301 2203935.5 119.059998 26866.619141 151.111298 83498.367188 END IONS BEGIN IONS TITLE=CCMSLIB00013939356 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Promecarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(=CC(C)=C1)C(C)C INCHI=InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) INCHIAUX=DTAPQAJKAFRNJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939356 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939356 SCANS=5575 41.0383 84890.273438 43.053902 138482.390625 52.917801 10348.099609 52.9189 5951.200195 52.919701 2467.810059 65.038399 3423.649902 79.053902 9076.959961 81.069397 61798.640625 91.048103 2893.02002 91.053802 182431.078125 94.040901 37004.210938 107.048698 42010.800781 109.0644 1501796.0 111.043503 2616.320068 119.059998 57924.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013939357 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Promecarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(=CC(C)=C1)C(C)C INCHI=InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) INCHIAUX=DTAPQAJKAFRNJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939357 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939357 SCANS=5576 41.0383 109354.5625 43.053902 115699.03125 52.917999 5629.009766 52.919399 11126.209961 58.0285 6752.779785 65.0382 40181.839844 79.053802 36975.78125 81.069397 122563.179688 91.053802 372220.90625 94.040901 153833.6875 107.048698 91531.992188 109.0644 765829.75 111.043701 16442.419922 119.059998 42996.558594 121.039398 7224.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013939358 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Promecarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(=CC(C)=C1)C(C)C INCHI=InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) INCHIAUX=DTAPQAJKAFRNJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939358 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939358 SCANS=5577 41.0383 106564.671875 43.053902 70122.992188 52.9179 7054.470215 52.9188 10766.179688 58.0285 9953.419922 65.0382 132883.421875 66.045998 11243.839844 79.053802 56596.519531 81.069397 86183.007812 91.053802 393296.21875 94.040901 277480.6875 95.048698 11657.240234 107.048698 90375.539062 109.0644 242824.09375 111.043701 19468.570312 119.059998 16559.769531 121.039299 8883.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013939359 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Promecarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(=CC(C)=C1)C(C)C INCHI=InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) INCHIAUX=DTAPQAJKAFRNJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939359 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939359 SCANS=5578 41.0383 87736.460938 43.053902 38956.5 52.917999 10915.839844 52.919102 7842.939941 53.0383 9938.570312 55.017601 5967.52002 58.0284 11115.450195 65.0382 220468.890625 66.045998 37149.449219 77.0382 10165.040039 79.053802 47786.539062 81.069397 36509.289062 91.053802 275723.0625 94.040901 318291.53125 95.048698 30240.179688 105.0448 5247.589844 107.048698 61429.28125 109.0644 55622.648438 111.043701 12624.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013939360 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Promecarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(=CC(C)=C1)C(C)C INCHI=InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14) INCHIAUX=DTAPQAJKAFRNJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939360 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939360 SCANS=5579 41.0383 69438.882812 43.053902 46579.230469 51.022598 17914.080078 65.0382 127339.523438 66.045998 30039.830078 77.0382 9794.669922 79.053902 27287.390625 81.069504 50693.628906 91.053802 209065.09375 94.040901 159457.4375 95.048698 18290.269531 107.048698 50390.519531 109.0644 340977.6875 119.059998 17689.460938 147.667206 13241.099609 147.6763 22532.839844 147.687103 43144.109375 147.697601 23678.529297 147.707901 17502.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013939361 PEPMASS=298.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tridemorph_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCN1CC(C)OC(C)C1 INCHI=InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 INCHIAUX=YTOPFCCWCSOHFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939361 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939361 SCANS=5580 45.033298 2710.909912 52.9175 6022.759766 52.918201 7249.910156 52.918701 4160.819824 52.919201 3101.419922 52.919899 4448.109863 57.069599 3435.449951 59.048901 1226.810059 71.085197 3057.790039 73.0644 3922.280029 85.1008 1761.619995 87.080002 1170.47998 103.074898 1607.689941 131.085098 54489.339844 132.088501 4076.169922 150.048996 1918.579956 176.106705 1376.25 197.992294 1390.98999 220.169296 1949.219971 239.237 2956.060059 240.003998 1638.300049 252.096405 69775.59375 253.099304 6385.100098 280.235291 3659.050049 298.138489 22052.800781 298.276611 1690.109985 298.310394 513676.5625 298.347198 2445.48999 299.14389 4465.919922 299.313385 2257.409912 END IONS BEGIN IONS TITLE=CCMSLIB00013939362 PEPMASS=298.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tridemorph_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCN1CC(C)OC(C)C1 INCHI=InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 INCHIAUX=YTOPFCCWCSOHFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939362 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939362 SCANS=5581 41.038399 516.809998 43.017502 356.190002 43.054001 1059.01001 45.033199 7305.089844 52.9179 3226.610107 52.918701 570.530029 52.9198 1458.569946 57.0695 21685.660156 59.048901 1474.23999 60.080601 283.920013 67.053902 1471.640015 69.069603 1167.98999 71.085098 13154.80957 71.089104 293.329987 73.0644 8080.799805 81.069504 1212.660034 83.085098 549.01001 85.1008 5769.240234 88.075401 446.609985 91.053802 8551.709961 95.085098 1967.849976 98.096001 12127.629883 102.090897 502.01001 105.069702 694.559998 109.100998 870.47998 116.062202 677.700012 116.106499 19259.230469 129.069595 3848.669922 130.1129 422.130005 130.122192 44367.699219 131.085205 170100.9375 132.088593 15238.629883 133.091995 2290.5 154.664001 393.779999 154.677094 623.380005 160.111893 934.27002 174.127304 1014.940002 195.995895 564.130005 196.998901 955.299988 197.992905 12770.549805 199.075104 312.540009 200.078903 754.650024 220.169495 4567.819824 239.236603 3931.179932 240.268494 591.070007 252.096497 7919.899902 253.099899 668.280029 298.138397 357.950012 298.310486 393271.125 298.347107 2415.090088 299.31189 1733.719971 END IONS BEGIN IONS TITLE=CCMSLIB00013939363 PEPMASS=298.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tridemorph_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCN1CC(C)OC(C)C1 INCHI=InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 INCHIAUX=YTOPFCCWCSOHFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939363 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939363 SCANS=5582 41.0383 15466.69043 43.054001 22445.310547 45.033199 8786.469727 52.918098 15027.459961 52.919399 10903.700195 55.054001 3795.629883 57.0695 82170.34375 58.064899 5209.910156 59.048801 5662.580078 67.053902 3905.189941 69.069603 4889.209961 70.064796 3547.159912 71.085098 38983.371094 72.080399 11769.379883 73.0644 3961.360107 81.069504 3429.040039 85.1008 14891.009766 88.075401 2895.620117 91.053802 53789.941406 92.057198 3186.419922 95.085297 3362.75 98.096001 77869.757812 102.091003 6431.509766 105.069504 3034.899902 112.111702 5850.720215 116.061699 7657.359863 116.106598 41517.078125 129.069504 14345.629883 130.122192 102947.960938 131.085205 115251.351562 132.088593 9615.280273 160.111801 2606.620117 197.992706 8158.77002 240.268494 5552.990234 298.310394 85630.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013939364 PEPMASS=298.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tridemorph_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCN1CC(C)OC(C)C1 INCHI=InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 INCHIAUX=YTOPFCCWCSOHFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939364 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939364 SCANS=5583 41.0383 33247.269531 43.017601 5312.839844 43.054001 36272.289062 45.033199 10212.019531 52.917599 11461.679688 52.9193 14864.05957 55.054001 7287.100098 56.049198 4088.820068 57.0695 81235.53125 58.0648 9072.80957 59.048801 8467.139648 67.054001 4874.950195 69.069603 3102.199951 70.064796 9423.150391 71.085098 19526.419922 72.080399 10129.0 81.069603 6755.620117 85.100899 2677.649902 88.075302 1958.209961 91.053802 105751.632812 92.057198 6459.850098 98.096001 60607.269531 102.091003 5389.160156 103.053802 2733.26001 105.069504 3117.27002 112.1119 1706.719971 115.053902 3631.080078 116.061699 16423.580078 116.106697 8818.599609 129.069504 16889.339844 130.122299 26660.429688 131.085205 39791.140625 132.088593 3250.090088 160.111603 1623.670044 END IONS BEGIN IONS TITLE=CCMSLIB00013939365 PEPMASS=298.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tridemorph_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCN1CC(C)OC(C)C1 INCHI=InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 INCHIAUX=YTOPFCCWCSOHFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939365 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939365 SCANS=5584 41.0383 41216.128906 42.0336 1456.280029 43.017601 6541.370117 43.054001 31311.720703 44.049301 717.570007 45.033199 8668.980469 46.064899 755.280029 52.918201 19312.460938 52.919701 5318.209961 53.0383 1096.699951 55.054001 8214.629883 56.049198 4110.109863 57.0695 47931.289062 58.0648 6021.410156 59.048801 6502.97998 65.0383 1484.560059 67.054001 5055.899902 69.069603 1139.839966 70.064796 8385.040039 71.085197 3492.72998 72.080399 2092.169922 79.053902 2394.080078 81.069504 1528.72998 91.053802 130241.09375 91.062401 945.099976 92.057198 8439.480469 95.048798 818.280029 98.096001 20646.310547 103.053802 3138.610107 105.069504 3021.649902 115.053802 7109.569824 116.0616 20343.710938 117.065102 1030.050049 128.061707 2809.22998 129.069504 10606.0 130.122192 1286.089966 131.085205 11146.669922 147.667496 1186.319946 147.677505 1274.27002 147.6884 2897.850098 147.699005 1265.02002 147.709106 1062.51001 169.997406 789.799988 END IONS BEGIN IONS TITLE=CCMSLIB00013939366 PEPMASS=298.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tridemorph_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCN1CC(C)OC(C)C1 INCHI=InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 INCHIAUX=YTOPFCCWCSOHFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939366 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939366 SCANS=5585 41.0383 37675.25 42.033699 2795.409912 43.017601 6319.240234 43.054001 23897.300781 45.033199 6574.029785 52.917702 14412.129883 52.919498 13033.049805 53.0383 1328.410034 55.054001 7798.799805 56.049301 2377.870117 57.0695 22322.140625 58.064899 3061.47998 59.048901 3181.060059 65.0382 6350.709961 67.053902 2398.290039 70.064796 4557.839844 72.0439 277.820007 79.053902 2198.310059 91.053802 133656.046875 91.060699 273.160004 92.057098 8932.580078 93.060501 666.97998 95.048798 2271.439941 98.096199 4569.959961 103.053802 2888.800049 104.049103 912.01001 105.069397 1912.0 115.053802 13871.209961 116.0616 18885.740234 117.065102 1247.689941 128.061707 5903.819824 129.069397 5415.359863 131.085205 2714.75 142.986694 1010.0 145.064407 552.330017 154.662796 769.349976 154.677994 849.320007 END IONS BEGIN IONS TITLE=CCMSLIB00013939367 PEPMASS=298.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tridemorph_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCN1CC(C)OC(C)C1 INCHI=InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 INCHIAUX=YTOPFCCWCSOHFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939367 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939367 SCANS=5586 52.918999 2022.640015 55.054001 3117.72998 57.0695 37079.890625 58.064899 3787.330078 59.048901 3527.860107 65.0382 9953.610352 70.064796 4284.939941 71.085197 10396.129883 72.080498 4113.75 85.1007 1831.699951 91.053802 90305.40625 92.057198 6046.759766 98.096001 29742.800781 103.053802 1682.300049 105.069504 2028.930054 115.053802 13602.410156 116.0616 12315.030273 116.106697 7995.890137 128.0616 3681.330078 129.069504 9177.860352 130.122299 24294.390625 131.085205 32215.099609 132.088699 2339.939941 147.664902 9860.990234 147.671295 15222.070312 147.679596 24081.539062 147.686401 12326.450195 147.690399 28302.400391 147.697098 9488.389648 147.701599 15310.580078 147.7099 14040.990234 298.310394 19777.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013939368 PEPMASS=240.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monalide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(C)(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) INCHIAUX=KXGYBSNVFXBPNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939368 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939368 SCANS=5587 41.0383 69703.476562 43.053902 147057.90625 52.917999 12563.259766 52.919201 6621.649902 57.0695 63744.351562 85.1007 291088.09375 93.0569 35084.160156 128.025803 32929.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939369 PEPMASS=240.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monalide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(C)(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) INCHIAUX=KXGYBSNVFXBPNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939369 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939369 SCANS=5588 40.263901 1258.599976 40.7346 1534.449951 42.284901 1645.22998 42.527901 1322.790039 43.054001 3258.399902 43.054798 1556.25 43.350201 1420.780029 46.5858 1355.420044 46.696701 1508.569946 46.830601 1424.959961 47.654499 1658.380005 48.043598 1343.609985 49.062698 1547.25 52.330799 1465.819946 52.917099 4768.450195 52.918201 3366.449951 52.918999 9884.509766 52.919701 5500.569824 54.2673 1527.640015 54.366001 1572.140015 56.347 1370.050049 56.573502 1454.920044 57.069599 13042.129883 63.155899 1434.199951 70.195099 1508.329956 76.368797 1419.459961 78.571198 1579.130005 81.195198 1643.880005 83.240196 1685.98999 83.600098 1453.449951 85.1007 348809.6875 89.9618 1412.910034 90.776199 1559.709961 91.627296 1748.130005 95.7006 1445.98999 104.629799 1846.849976 108.540398 1754.51001 118.979401 1765.47998 126.792297 1675.290039 128.025696 34731.628906 128.295898 1451.180054 135.116898 1733.27002 149.781998 1613.52002 149.910202 1565.410034 150.546402 1487.670044 164.660004 1865.390015 183.468201 1787.530029 187.089401 1489.410034 192.7164 1629.98999 199.700394 1757.349976 211.881805 1633.650024 224.587402 1685.699951 226.181305 1408.329956 239.200195 1685.77002 240.115005 3123768.0 241.117599 9313.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013939370 PEPMASS=240.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monalide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(C)(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) INCHIAUX=KXGYBSNVFXBPNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939370 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939370 SCANS=5589 40.784401 1469.040039 41.0383 264115.4375 41.040401 3510.540039 42.279202 1639.5 43.0177 9259.049805 43.054001 465628.125 43.056198 19129.740234 43.4025 1426.670044 44.3256 1801.25 44.593498 1292.609985 47.300499 1633.449951 49.178398 1334.050049 49.307098 1457.099976 50.3027 1631.569946 51.1092 1739.76001 51.490799 1514.589966 52.917801 8649.169922 52.9193 10302.969727 54.043499 1460.410034 55.0895 1626.160034 57.0695 128774.429688 57.268902 1439.439941 58.7113 1291.48999 60.3992 1645.099976 61.0172 1394.02002 65.509804 1441.280029 69.940498 1438.780029 81.7276 1709.97998 85.1007 153310.703125 89.616798 1727.380005 93.051201 4754.410156 93.0569 173165.796875 98.108902 1696.630005 100.820297 1542.73999 105.153702 1376.619995 105.498497 1505.089966 111.661201 1515.550049 121.3125 1578.079956 126.353302 1580.630005 128.025803 29817.660156 134.424896 1541.280029 145.978607 1963.51001 147.667007 3770.47998 147.6772 3666.790039 147.688095 9653.509766 147.698898 4198.100098 147.709106 3142.610107 151.008606 1693.420044 184.094696 1565.829956 210.035507 1703.01001 247.749893 1728.650024 END IONS BEGIN IONS TITLE=CCMSLIB00013939371 PEPMASS=240.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monalide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(C)(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) INCHIAUX=KXGYBSNVFXBPNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939371 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939371 SCANS=5590 40.061001 1930.550049 40.095901 1985.839966 41.0383 254424.734375 41.040401 5001.080078 43.017601 7930.259766 43.053902 368237.6875 43.056198 8457.480469 43.52 1869.849976 44.360901 1881.550049 45.033001 1933.910034 45.864498 2076.449951 46.119499 1760.060059 46.720798 2373.149902 48.174099 1626.969971 51.584499 1878.560059 51.701698 1928.300049 52.918098 19735.460938 52.919998 4728.720215 53.461102 1734.420044 56.309399 1629.140015 57.069599 65906.53125 57.373699 2036.719971 57.898102 2093.379883 63.5881 1688.329956 71.943497 2101.77002 80.999702 1779.680054 81.925201 1885.530029 82.137398 2041.900024 85.1008 17880.080078 87.8004 1596.280029 93.0569 193874.796875 101.281097 2018.040039 102.502899 2474.22998 110.477303 1780.52002 110.946098 1935.069946 111.641197 1724.589966 115.053902 1847.880005 127.018501 2143.699951 128.026505 2665.02002 130.818802 1756.540039 130.903595 1703.140015 132.597397 1772.380005 139.0056 2112.159912 184.215805 2291.860107 191.402695 1961.26001 END IONS BEGIN IONS TITLE=CCMSLIB00013939372 PEPMASS=240.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monalide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(C)(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) INCHIAUX=KXGYBSNVFXBPNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939372 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939372 SCANS=5591 41.0383 316259.78125 41.541698 1844.880005 43.017601 10749.780273 43.053902 308078.40625 43.524601 2030.189941 49.686298 2600.290039 50.0247 2295.199951 50.472401 2168.320068 51.469002 2037.680054 52.9174 15602.450195 52.919899 12496.129883 56.741798 2466.209961 57.0695 42056.25 57.072399 2321.5 64.046402 2370.300049 66.046097 11283.19043 66.202003 2235.719971 66.538696 2767.199951 67.654099 2526.040039 77.828598 2239.22998 82.541901 2354.790039 92.049797 2226.800049 92.233002 2295.080078 93.0569 215073.46875 96.259201 2212.590088 107.944603 2372.879883 108.004501 2457.800049 109.773804 2678.679932 114.761597 2322.5 171.4543 2381.139893 191.960602 2352.090088 228.086594 2814.669922 249.610107 2318.73999 END IONS BEGIN IONS TITLE=CCMSLIB00013939373 PEPMASS=240.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monalide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(C)(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) INCHIAUX=KXGYBSNVFXBPNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939373 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939373 SCANS=5592 40.4021 1690.040039 41.0383 87170.148438 42.021999 1914.859985 42.709202 1726.530029 43.017601 9916.929688 43.053902 228828.046875 45.050499 1681.699951 46.654099 1740.73999 47.609402 1738.77002 48.611599 1632.680054 52.917301 3984.439941 52.9188 3777.649902 52.9198 2702.419922 52.9632 1987.310059 57.0695 135980.0625 58.867699 1690.97998 59.359699 1548.02002 60.0112 1638.449951 63.1353 2075.469971 65.947899 2003.349976 66.396202 1710.359985 66.757301 1802.359985 68.699303 1792.5 70.272003 2241.5 75.095497 1960.400024 78.214798 1805.390015 85.1007 2024020.0 85.106903 6171.350098 88.485397 1754.77002 89.517097 1842.089966 90.281403 1743.170044 93.056999 21286.419922 93.941902 1848.27002 94.601799 2491.780029 95.084602 2050.080078 99.008202 1863.630005 108.819 1746.130005 116.625504 1861.73999 123.400703 1965.609985 124.618301 2100.02002 128.016098 8951.540039 128.025803 208839.546875 180.057007 2463.459961 181.425903 1882.060059 188.581894 1908.160034 193.059799 1848.089966 201.686096 1814.530029 203.382996 2068.5 207.377808 2281.47998 222.104294 13203.200195 222.4702 1927.310059 224.196793 1822.430054 238.489395 2047.079956 239.880997 1964.359985 240.115005 670424.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939374 PEPMASS=240.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monalide_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(C)(C)C(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) INCHIAUX=KXGYBSNVFXBPNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939374 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939374 SCANS=5593 43.053902 216464.34375 52.917198 10714.94043 52.918201 6536.799805 52.919601 14684.25 57.0695 69856.3125 64.421097 2308.159912 65.038399 4095.040039 66.046097 15639.44043 71.741798 2434.01001 72.629799 2474.870117 75.022598 3213.340088 83.6987 2299.02002 85.1007 127130.742188 86.442802 2169.879883 88.131897 2842.169922 92.048798 9512.30957 93.0569 146804.953125 98.598 2376.909912 104.333099 2139.600098 106.484398 2520.639893 112.975403 1993.780029 118.121902 2020.869995 128.025696 18207.740234 140.355698 2298.320068 150.876602 2288.080078 169.092499 2206.449951 173.490295 2668.199951 205.951401 2359.280029 233.392197 2335.820068 END IONS BEGIN IONS TITLE=CCMSLIB00013939375 PEPMASS=289.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprobenfos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1 INCHI=InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 INCHIAUX=FCOAHACKGGIURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939375 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939375 SCANS=5594 52.918499 11518.790039 52.9193 11663.25 90.976196 33353.101562 91.053802 1109459.25 205.008194 482687.15625 220.934494 22456.259766 247.054993 9968.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939376 PEPMASS=289.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprobenfos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1 INCHI=InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 INCHIAUX=FCOAHACKGGIURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939376 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939376 SCANS=5595 52.9179 5582.700195 52.919601 6251.220215 90.976196 32533.089844 91.053703 1567199.625 91.063797 11421.709961 92.057198 7798.330078 205.007507 10478.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013939377 PEPMASS=289.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprobenfos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1 INCHI=InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 INCHIAUX=FCOAHACKGGIURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939377 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939377 SCANS=5596 52.917599 11781.089844 52.9184 7393.259766 52.919899 6611.890137 90.976097 6252.160156 91.053802 1532985.25 92.057404 4759.859863 END IONS BEGIN IONS TITLE=CCMSLIB00013939378 PEPMASS=289.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprobenfos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1 INCHI=InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 INCHIAUX=FCOAHACKGGIURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939378 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939378 SCANS=5597 52.917702 11172.620117 65.0382 23344.289062 91.053802 1492055.25 147.682999 7296.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013939379 PEPMASS=289.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprobenfos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1 INCHI=InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 INCHIAUX=FCOAHACKGGIURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939379 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939379 SCANS=5598 52.9193 9030.379883 65.0382 66614.367188 91.053802 1148657.625 147.669403 14144.839844 147.679398 16821.269531 147.690598 28708.109375 147.700897 15760.429688 147.711304 10333.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013939380 PEPMASS=289.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprobenfos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1 INCHI=InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 INCHIAUX=FCOAHACKGGIURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939380 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939380 SCANS=5599 52.917999 10553.089844 52.9193 10560.450195 65.0382 171277.3125 91.053802 953539.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013939381 PEPMASS=289.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Iprobenfos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1 INCHI=InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 INCHIAUX=FCOAHACKGGIURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939381 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939381 SCANS=5600 52.917301 17639.099609 52.919701 15262.620117 65.038101 121227.5 91.053703 808614.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013939382 PEPMASS=417.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubenzimine; Cropotex_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)N=C1SC(=NC2=CC=CC=C2)N(C1=NC(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H INCHIAUX=IZFZCMFMJKDHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939382 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939382 SCANS=5601 52.917301 11557.509766 52.9184 8131.859863 52.919701 10356.450195 154.677597 2743.110107 167.041107 97733.617188 187.047394 16502.789062 262.039307 15279.089844 397.054108 131526.140625 417.060303 105837.929688 418.06189 4141.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013939383 PEPMASS=417.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubenzimine; Cropotex_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)N=C1SC(=NC2=CC=CC=C2)N(C1=NC(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H INCHIAUX=IZFZCMFMJKDHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939383 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939383 SCANS=5602 52.918201 5252.149902 52.918701 2656.600098 77.038902 4484.890137 104.049202 9362.549805 136.021301 13913.389648 167.041199 718416.5 168.044403 8431.849609 187.047607 315293.25 260.045685 2483.25 262.039795 13820.009766 397.055298 13504.19043 417.06131 32780.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013939384 PEPMASS=417.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubenzimine; Cropotex_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)N=C1SC(=NC2=CC=CC=C2)N(C1=NC(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H INCHIAUX=IZFZCMFMJKDHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939384 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939384 SCANS=5603 52.917198 7154.470215 52.918499 13353.969727 52.919701 10542.099609 77.038803 11166.30957 95.049004 29556.890625 104.0495 8454.650391 105.044601 10000.120117 136.021393 70544.617188 167.041504 722053.125 168.044693 10710.040039 187.047699 565556.75 188.050598 5049.189941 195.091599 5484.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013939385 PEPMASS=417.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubenzimine; Cropotex_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)N=C1SC(=NC2=CC=CC=C2)N(C1=NC(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H INCHIAUX=IZFZCMFMJKDHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939385 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939385 SCANS=5604 51.0228 4629.200195 52.917 6723.879883 52.917801 6477.810059 52.919102 15232.719727 52.920101 3123.360107 77.0383 73473.0625 92.049202 8220.160156 95.048798 225380.09375 104.049202 5849.850098 105.044403 70463.921875 109.010399 10439.799805 136.021301 77051.632812 154.662201 3611.360107 167.041199 537112.5625 168.044601 7018.850098 187.047501 372367.15625 188.051804 3908.850098 195.091705 9680.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013939386 PEPMASS=417.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubenzimine; Cropotex_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)N=C1SC(=NC2=CC=CC=C2)N(C1=NC(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H INCHIAUX=IZFZCMFMJKDHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939386 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939386 SCANS=5605 51.022701 19889.970703 52.9174 8152.350098 52.918098 2554.47998 52.919102 11772.839844 52.919998 2154.620117 77.0383 153200.984375 92.049202 17854.660156 95.048798 471406.59375 96.052299 3177.370117 105.044403 147457.890625 109.010399 26001.730469 118.052597 2438.820068 136.021301 44622.511719 147.664795 3304.860107 147.675201 4607.540039 147.685699 9671.450195 147.696701 5210.02002 147.707504 4617.120117 167.041397 242482.21875 187.047699 122171.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013939387 PEPMASS=417.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubenzimine; Cropotex_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)N=C1SC(=NC2=CC=CC=C2)N(C1=NC(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H INCHIAUX=IZFZCMFMJKDHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939387 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939387 SCANS=5606 51.022598 58965.671875 77.0382 249209.109375 92.049004 19356.119141 95.048698 686078.75 105.044296 216980.90625 109.0103 36164.398438 136.021301 24414.169922 167.041107 92021.25 187.047501 27602.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013939388 PEPMASS=417.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flubenzimine; Cropotex_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)N=C1SC(=NC2=CC=CC=C2)N(C1=NC(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H INCHIAUX=IZFZCMFMJKDHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939388 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939388 SCANS=5607 77.0382 178553.921875 95.048698 349769.65625 105.044296 104966.679688 109.010201 21362.480469 136.021103 51596.71875 147.664993 12292.790039 147.675293 17401.839844 147.682297 23828.320312 147.687897 30637.810547 147.695999 27396.980469 147.705399 16510.419922 167.041107 478814.6875 187.047394 354507.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013939389 PEPMASS=418.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metosulam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C(C)=CC=C1Cl INCHI=InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 INCHIAUX=VGHPMIFEKOFHHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939389 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939389 SCANS=5608 42.742001 1192.060059 43.501999 1157.420044 52.282501 1288.780029 52.376999 1366.51001 52.917301 11418.929688 52.918301 12422.280273 52.919601 12022.80957 52.9762 1175.199951 63.442001 1606.160034 104.617104 1414.329956 107.7808 1575.790039 120.263603 1379.949951 123.144402 1196.859985 154.662796 2445.709961 154.676498 3475.280029 163.279495 1446.800049 173.987198 36658.710938 174.994904 584564.125 175.998306 5058.5 181.071701 2958.889893 189.982101 42515.730469 190.989197 7342.310059 191.997894 7106.359863 228.031097 57549.980469 229.038696 21843.910156 237.949005 54712.148438 261.0289 4626.049805 318.075012 2876.669922 319.082306 1350.310059 354.052704 15858.730469 385.967285 1256.800049 418.013702 938394.625 419.016693 33589.238281 END IONS BEGIN IONS TITLE=CCMSLIB00013939390 PEPMASS=418.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metosulam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C(C)=CC=C1Cl INCHI=InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 INCHIAUX=VGHPMIFEKOFHHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939390 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939390 SCANS=5609 52.918598 5067.470215 136.050598 5438.319824 140.026093 6180.660156 151.061493 9017.610352 156.020996 5314.97998 173.987198 251009.875 174.994797 3595282.75 175.998199 54041.058594 179.056107 17710.390625 180.063995 16055.269531 181.071793 26186.970703 189.981995 260728.65625 190.989304 26803.470703 191.997604 39883.691406 228.031097 115858.710938 229.038696 29234.220703 237.949203 71189.570312 240.008804 12632.320312 243.018295 10650.860352 261.0289 17686.240234 318.075287 19173.699219 319.082886 21069.310547 354.052185 45344.691406 418.014191 64772.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939391 PEPMASS=418.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metosulam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C(C)=CC=C1Cl INCHI=InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 INCHIAUX=VGHPMIFEKOFHHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939391 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939391 SCANS=5610 52.918701 8033.149902 52.919498 7415.060059 96.055397 18031.029297 138.010498 10496.360352 139.050095 8311.5 140.026001 149743.390625 146.976196 15857.209961 151.061493 17658.839844 157.060699 8551.94043 164.0327 8106.870117 165.040604 20517.050781 173.987198 232643.203125 174.994904 4134454.5 175.998199 62356.300781 179.056305 55406.671875 180.0401 10153.05957 180.064194 14254.629883 181.072006 21197.990234 189.982193 203708.265625 190.989395 15613.709961 191.997803 17720.890625 198.982407 8666.980469 228.031204 39228.398438 240.009201 23975.960938 284.114105 9838.80957 304.060211 13387.839844 318.075806 6729.720215 319.083099 7586.209961 322.025787 6756.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013939392 PEPMASS=418.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metosulam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C(C)=CC=C1Cl INCHI=InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 INCHIAUX=VGHPMIFEKOFHHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939392 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939392 SCANS=5611 52.919201 9359.849609 82.039703 9730.099609 94.003304 14108.94043 96.055298 25612.269531 104.049301 12327.650391 109.039497 11487.709961 113.015099 8374.269531 129.009796 8968.030273 138.010406 36450.199219 139.0056 11924.490234 139.018204 33260.71875 139.050095 10947.780273 140.026001 1151677.0 141.029404 13494.540039 146.976196 46235.140625 151.061203 17286.589844 157.060699 10172.490234 165.040604 28478.009766 173.987198 226932.359375 174.994904 3950805.0 175.998306 61038.308594 179.056305 87191.773438 180.039505 12663.240234 181.072006 9677.169922 189.982193 135707.15625 190.989502 11005.839844 198.982407 13136.769531 240.009201 14271.299805 304.060089 10596.280273 END IONS BEGIN IONS TITLE=CCMSLIB00013939393 PEPMASS=418.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metosulam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C(C)=CC=C1Cl INCHI=InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 INCHIAUX=VGHPMIFEKOFHHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939393 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939393 SCANS=5612 52.917301 16380.839844 82.039703 25678.009766 94.003304 31260.699219 95.048798 17846.679688 96.055298 23114.990234 104.049202 70468.367188 105.057098 17256.349609 109.039398 22214.919922 113.014999 55115.53125 123.0187 13096.080078 126.010399 13554.769531 127.018204 19386.490234 129.009995 25169.929688 130.039795 12761.790039 137.0345 15509.169922 138.010406 51299.359375 139.005707 28114.490234 139.018295 44845.390625 140.026001 2486447.75 141.029404 35470.988281 146.976196 44681.421875 165.040894 14434.889648 173.987305 242863.8125 174.994995 2037974.125 175.998199 27914.740234 179.056305 53689.179688 180.032898 14992.009766 189.9823 48956.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013939394 PEPMASS=418.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metosulam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C(C)=CC=C1Cl INCHI=InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 INCHIAUX=VGHPMIFEKOFHHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939394 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939394 SCANS=5613 77.0383 35834.53125 81.044403 21737.939453 82.039703 43844.941406 94.003304 40736.0 95.048798 89495.023438 102.033699 13946.980469 104.049202 224305.65625 105.044502 22897.410156 105.057098 71978.757812 109.039497 28834.080078 112.007202 20376.419922 113.014999 185476.234375 122.999496 18396.169922 126.010399 15095.519531 127.018204 28507.570312 129.010101 32238.960938 130.039703 17966.800781 138.010498 62316.371094 139.0056 43011.710938 139.018295 41273.628906 140.026001 3055131.25 141.029297 45205.199219 146.976196 26304.5 173.987198 306885.4375 174.994995 789117.5 179.056503 23729.279297 189.982193 14175.860352 END IONS BEGIN IONS TITLE=CCMSLIB00013939395 PEPMASS=418.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metosulam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=NC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C(C)=CC=C1Cl INCHI=InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 INCHIAUX=VGHPMIFEKOFHHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939395 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939395 SCANS=5614 77.0382 80387.320312 82.039703 24893.820312 94.003304 25077.429688 95.048798 100298.84375 104.049202 213156.609375 105.044403 29315.140625 105.056999 78352.773438 113.014999 141059.8125 138.010406 48063.410156 139.005707 29121.679688 139.018295 31282.699219 140.026001 1623527.25 146.976196 27680.140625 173.987305 322376.625 174.994995 2888934.0 175.998306 44695.300781 179.056396 53232.378906 189.9823 131749.5625 228.031403 26225.869141 304.060699 23635.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013939396 PEPMASS=189.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,6-Dichlorobenzamide_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) INCHIAUX=JHSPCUHPSIUQRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939396 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939396 SCANS=5615 40.064499 463.209991 44.0131 15562.80957 44.0611 514.25 51.5471 486.0 52.896 478.410004 52.9174 4279.27002 52.918098 7748.589844 52.9189 9163.030273 52.919601 2149.909912 52.9202 574.98999 53.320801 487.559998 56.649799 504.589996 58.573502 563.469971 62.499199 466.76001 63.364899 526.109985 71.013802 767.419983 73.612801 461.380005 74.828697 486.519989 75.801598 561.98999 86.2994 500.329987 98.777901 565.98999 99.347603 510.450012 104.587196 514.340027 108.984398 988.849976 114.686401 459.940002 123.021004 530.179993 125.952003 505.480011 129.805603 599.5 136.202499 495.190002 136.664703 574.27002 138.994797 1195.810059 144.960495 948.719971 145.992798 511.209991 146.976395 22349.419922 152.314194 507.179993 171.971497 31271.289062 172.819 557.049988 172.9384 687.969971 172.955597 1221013.5 173.519608 635.289978 183.122696 554.369995 188.974701 456.130005 189.335602 3133.959961 189.963699 543.710022 189.982193 4560399.0 190.067902 2046.97998 190.631805 3067.330078 190.985703 1398.550049 END IONS BEGIN IONS TITLE=CCMSLIB00013939397 PEPMASS=189.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,6-Dichlorobenzamide_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) INCHIAUX=JHSPCUHPSIUQRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939397 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939397 SCANS=5616 44.012798 98216.75 44.015099 3343.97998 44.016201 515.450012 52.916599 666.26001 52.917198 1534.930054 52.918098 2783.939941 52.9188 2088.780029 52.919701 2583.409912 52.920399 934.400024 74.015503 445.390015 75.0233 1169.75 83.9767 681.659973 86.963203 442.570007 90.033699 433.670013 108.984299 4069.98999 109.992401 1401.810059 110.999496 1263.849976 126.994301 4100.819824 128.001999 4321.640137 129.009995 5795.720215 139.005493 8943.410156 144.9608 7388.910156 145.005005 1229.619995 146.975998 35709.558594 154.004807 2438.620117 155.000793 2938.330078 162.9711 7698.939941 164.0009 6611.419922 171.971497 141157.828125 172.391098 2567.860107 172.939804 471.399994 172.955399 3213419.5 173.522507 2393.899902 173.958801 1921.650024 189.981995 699273.5 190.001801 704.559998 190.0672 1260.890015 END IONS BEGIN IONS TITLE=CCMSLIB00013939398 PEPMASS=189.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,6-Dichlorobenzamide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) INCHIAUX=JHSPCUHPSIUQRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939398 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939398 SCANS=5617 44.012798 143046.96875 63.022598 85732.929688 74.014801 761298.0625 75.022598 135949.40625 84.983704 29488.349609 86.962898 126464.3125 99.010101 62505.328125 100.017899 105474.25 108.983704 625971.8125 109.9916 35542.75 126.9944 28104.060547 128.002197 31978.650391 144.960602 91470.84375 147.681396 28293.599609 147.690308 35766.710938 162.971207 78235.25 164.001007 35737.25 172.954697 202388.5625 172.967102 339751.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013939399 PEPMASS=189.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,6-Dichlorobenzamide_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) INCHIAUX=JHSPCUHPSIUQRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939399 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939399 SCANS=5618 44.012798 133496.8125 86.962799 30419.029297 108.983597 70029.59375 126.994202 51059.921875 128.001907 58297.449219 139.005402 23241.550781 144.960297 78832.476562 154.005005 21048.369141 155.000397 29428.730469 162.970795 123162.492188 164.000702 72600.203125 171.971298 135089.203125 172.955399 2179020.25 172.966599 26620.359375 189.981796 35622.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013939400 PEPMASS=189.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,6-Dichlorobenzamide_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) INCHIAUX=JHSPCUHPSIUQRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939400 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939400 SCANS=5619 44.012798 141764.203125 44.015202 5070.310059 44.016201 1743.459961 52.9175 7328.709961 52.918999 14091.679688 53.0019 461.600006 61.978901 695.01001 63.022598 30756.310547 64.017998 774.51001 72.983803 1747.459961 74.010803 483.160004 74.014801 41148.539062 75.018997 371.200012 75.022697 13453.69043 81.033302 1070.469971 84.983704 6093.279785 86.962898 235824.859375 90.027901 1234.27002 90.0336 39672.148438 91.017601 1297.099976 91.041397 1171.280029 93.033401 676.640015 98.992699 422.910004 98.999397 28702.859375 100.017899 75955.898438 108.044098 3972.620117 108.983803 686389.875 109.028198 6385.990234 109.9916 15504.75 110.036003 5190.47998 110.999397 6364.620117 112.007401 1539.530029 118.028603 33363.441406 126.010597 4706.080078 126.9944 79374.367188 127.038597 485.48999 128.002304 86686.84375 129.010101 15177.089844 135.994797 30722.619141 137.003296 396.350006 139.005707 20293.570312 144.960693 237666.125 145.005096 25734.529297 150.498993 521.669983 154.005402 26563.800781 155.000702 32001.919922 162.971298 215469.796875 164.001099 100408.953125 164.016602 360.549988 171.971802 38149.679688 172.954407 395711.9375 172.966904 898969.1875 173.963898 6303.220215 END IONS BEGIN IONS TITLE=CCMSLIB00013939401 PEPMASS=189.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,6-Dichlorobenzamide_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) INCHIAUX=JHSPCUHPSIUQRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939401 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939401 SCANS=5620 44.012798 137486.0625 63.022598 67773.039062 74.014702 304291.5625 75.022499 57840.980469 84.983597 23572.75 86.962799 326223.78125 90.033401 37266.53125 98.999199 27396.099609 100.017799 188371.203125 108.983597 1453155.25 109.991402 64409.800781 118.028397 42642.53125 126.994202 36451.960938 128.001999 38425.109375 135.994507 21002.730469 144.960297 168104.4375 162.970901 96504.289062 164.000702 38532.929688 172.966599 449155.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013939402 PEPMASS=189.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,6-Dichlorobenzamide_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)C1=C(Cl)C=CC=C1Cl INCHI=InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) INCHIAUX=JHSPCUHPSIUQRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939402 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939402 SCANS=5621 44.012901 147035.34375 44.015099 5406.299805 50.0149 4835.75 52.917999 11055.919922 52.9193 7682.990234 60.9837 4034.840088 61.979 7867.609863 62.0149 4285.870117 63.022701 100675.382812 64.017899 14287.330078 72.983704 19373.410156 73.007202 3745.47998 74.014801 891842.75 74.019699 4090.560059 75.022697 163456.234375 83.975899 7066.259766 84.983704 50862.261719 86.962997 179541.421875 90.0336 20217.320312 91.041603 3484.330078 98.999397 15558.879883 99.010201 37818.679688 100.017998 238634.546875 108.983803 1337384.5 109.9916 90402.507812 118.028702 28289.609375 118.944901 7428.359863 126.994598 7208.439941 128.002396 8041.27002 135.995102 5656.089844 144.9608 52395.988281 162.971405 21093.529297 164.001404 7363.209961 172.967102 104820.757812 END IONS BEGIN IONS TITLE=CCMSLIB00013939403 PEPMASS=253.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexazinone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C INCHI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 INCHIAUX=CAWXEEYDBZRFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939403 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939403 SCANS=5622 41.727901 1268.390015 52.916901 3851.350098 52.917599 8882.299805 52.918499 9893.879883 52.919399 4840.419922 52.919998 7450.439941 52.9212 1269.199951 59.150299 1243.160034 61.010502 2026.849976 71.060501 67802.867188 71.064102 1587.189941 71.582603 1238.319946 74.207603 1232.609985 79.158501 1275.72998 83.024696 1465.130005 83.085899 4876.399902 85.075996 67795.117188 89.041702 122859.023438 90.045097 2288.419922 114.066101 1250.52002 137.180801 1251.430054 144.0336 1159.859985 170.533997 16347.200195 171.087601 11571677.0 171.644196 15912.769531 172.090607 12180.769531 185.055603 1292.819946 186.048996 1354.819946 224.977707 2546.620117 252.119507 1210.030029 252.168793 1977.839966 253.009506 9260.160156 253.105301 1772.300049 253.140503 13398.089844 253.166 4330888.5 254.168594 19842.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013939404 PEPMASS=253.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexazinone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C INCHI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 INCHIAUX=CAWXEEYDBZRFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939404 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939404 SCANS=5623 46.064899 4875.799805 52.9175 3190.620117 52.9184 2912.860107 55.053902 31405.279297 57.044701 2717.340088 61.0103 9735.089844 71.060097 938841.375 71.064697 29257.369141 71.066902 7685.040039 72.044098 23429.509766 83.023697 37522.671875 83.085197 72526.039062 85.075699 783806.3125 89.041603 108338.367188 101.034302 79257.84375 114.066002 80424.453125 128.081696 24239.439453 170.535797 11580.280273 171.087708 8733646.0 171.642197 12382.080078 172.0905 11580.950195 253.166702 56029.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013939405 PEPMASS=253.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexazinone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C INCHI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 INCHIAUX=CAWXEEYDBZRFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939405 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939405 SCANS=5624 42.033699 6224.629883 43.017601 2939.949951 44.049198 8391.620117 46.064899 26034.109375 52.917599 6394.560059 52.918598 12571.219727 52.919601 3648.919922 55.0289 5782.490234 55.053902 123691.921875 55.057201 3127.550049 56.036701 6482.910156 57.044498 6829.589844 58.0285 17112.419922 58.064899 16134.5 61.0103 23565.259766 69.008102 7927.259766 69.044701 4855.950195 69.992104 7378.189941 70.052399 6540.350098 70.912201 5726.700195 71.060097 3263902.75 71.064697 103797.648438 71.066902 34775.96875 71.208603 4594.720215 72.043999 118213.710938 72.063698 1604.810059 83.023697 192643.0 83.085197 89998.632812 84.881798 3456.439941 85.075699 2190481.5 85.270203 3212.629883 89.041603 65229.25 96.055496 5532.629883 101.034302 292244.28125 114.066002 247458.84375 115.050102 4821.629883 126.029999 5017.700195 128.081696 63959.941406 139.062195 1669.849976 140.045502 4023.800049 147.689102 1865.469971 170.535797 5068.080078 171.087799 3332092.25 171.642807 4986.910156 172.091095 4224.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013939406 PEPMASS=253.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexazinone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C INCHI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 INCHIAUX=CAWXEEYDBZRFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939406 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939406 SCANS=5625 42.0336 20412.949219 44.049198 33724.921875 46.064899 53767.300781 55.028801 18664.009766 55.053902 215863.5 56.036598 23149.730469 58.0284 65424.320312 58.0648 82725.320312 61.0103 33543.980469 69.008102 35183.789062 69.992104 32605.759766 70.052299 21329.769531 71.060097 4380853.5 71.064697 87579.96875 71.066902 100433.507812 72.043999 181699.609375 83.023697 363484.40625 83.085197 54642.949219 85.075699 2678091.75 89.041603 30295.029297 96.055397 27552.789062 101.034302 284879.625 114.066002 215449.15625 128.081802 36216.191406 171.087799 592464.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939407 PEPMASS=253.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexazinone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C INCHI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 INCHIAUX=CAWXEEYDBZRFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939407 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939407 SCANS=5626 41.0383 13335.0 42.0336 55990.460938 44.049198 90684.03125 46.0648 70323.25 55.028801 53503.929688 55.053902 279102.0 56.036598 65715.101562 56.049198 22780.410156 58.0284 116370.273438 58.0648 238586.6875 61.0103 33567.390625 69.008003 77422.21875 69.044403 59362.921875 69.991997 68587.640625 70.0522 77314.257812 71.059998 4617311.0 71.064697 162695.046875 71.066902 119782.140625 72.043999 180112.0625 83.023598 462344.15625 83.085197 25608.230469 85.0756 2542159.5 96.055298 50282.960938 101.034203 150435.4375 114.065804 102776.867188 171.087402 65261.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013939408 PEPMASS=253.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexazinone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C INCHI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 INCHIAUX=CAWXEEYDBZRFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939408 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939408 SCANS=5627 41.0383 20968.609375 42.0336 115872.117188 44.049198 170905.6875 46.0648 62309.570312 55.028801 120719.328125 55.053902 280506.25 56.012798 26792.470703 56.036598 156639.515625 56.049198 45503.410156 58.0284 125177.21875 58.0648 395919.3125 61.0103 27599.5 69.008003 105706.921875 69.044403 186992.453125 69.991997 93673.421875 70.0522 191624.09375 71.059998 4077313.0 71.064697 141440.8125 71.066902 105997.421875 72.043999 143130.234375 83.023598 445244.6875 85.0756 1869769.0 96.055298 53269.398438 101.034203 48446.539062 114.065804 30956.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013939409 PEPMASS=253.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Hexazinone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C INCHI=InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 INCHIAUX=CAWXEEYDBZRFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939409 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939409 SCANS=5628 44.049198 100356.320312 46.0648 38494.921875 52.9179 390.809998 52.9189 1375.670044 53.0383 8476.910156 55.028801 179976.5625 55.031898 6087.540039 55.053902 193048.40625 55.057201 3287.350098 56.012798 19048.240234 56.036598 169850.546875 56.039799 4266.97998 56.049198 24987.929688 57.044498 9246.620117 58.0284 74754.398438 58.0648 191189.984375 58.068199 6033.859863 58.069901 608.530029 61.0103 22963.580078 67.5495 359.880005 69.008003 68772.5625 69.044403 319783.09375 69.048798 2317.949951 69.050797 1074.420044 69.991997 66603.5 70.052299 140035.03125 70.056702 1144.73999 70.909798 1127.449951 70.911697 5635.600098 70.914001 1046.430054 71.059998 3553349.5 71.064697 93813.210938 71.066902 62498.101562 71.209 5930.040039 71.211098 1535.829956 72.043999 127552.070312 72.048698 921.320007 72.063499 814.02002 76.715897 419.920013 76.8032 381.700012 80.023804 673.200012 81.032204 1440.469971 83.019096 357.559998 83.023697 327192.3125 83.0298 792.190002 83.080704 690.890015 83.085197 35264.640625 84.881203 2699.659912 85.075699 1902936.625 85.084801 539.210022 85.271202 3400.050049 86.078903 957.140015 89.036201 651.409973 89.041603 18899.220703 91.053596 481.450012 96.055298 29806.789062 98.7313 375.649994 98.983704 703.330017 100.075798 408.980011 101.027702 500.0 101.034302 169611.59375 101.042 1143.22998 105.653503 370.829987 110.393303 394.559998 114.057404 1015.47998 114.066002 127991.90625 115.050102 1610.030029 126.029701 1669.829956 128.081696 24093.759766 139.061707 1944.119995 140.044998 1322.800049 147.662796 5546.759766 147.669006 17523.900391 147.676498 21886.560547 147.681198 1863.280029 147.6866 48725.0 147.691895 2139.290039 147.697098 29108.019531 147.701797 1227.77002 147.707306 20947.580078 147.712097 805.969971 147.716003 3032.100098 147.732605 605.580017 152.570404 363.829987 171.087799 697477.1875 214.727005 366.390015 217.177505 388.730011 END IONS BEGIN IONS TITLE=CCMSLIB00013939410 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxysulfuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20) INCHIAUX=UWVKRNOCDUPIDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939410 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939410 SCANS=5629 52.917301 6103.950195 52.917999 8609.629883 52.918499 4517.830078 52.9189 5136.919922 52.9193 1119.869995 52.919899 6184.140137 52.920601 1198.469971 109.028297 41774.949219 137.059601 18480.509766 154.061401 3176.600098 154.663696 1541.089966 155.069901 2698.570068 156.076797 65984.296875 182.056 242048.375 199.082504 679418.0625 200.085999 6757.939941 201.021606 13616.929688 218.022995 23648.419922 236.0336 119058.648438 261.0289 514987.03125 262.031403 4642.02002 279.03949 1935102.75 280.041504 30200.029297 281.040497 1753.380005 289.094299 1809.689941 293.056091 1440.869995 399.096893 198712.640625 400.100006 4387.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939411 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxysulfuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20) INCHIAUX=UWVKRNOCDUPIDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939411 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939411 SCANS=5630 52.9175 1944.630005 52.918499 1071.900024 52.918999 1114.160034 52.919998 1724.900024 69.044701 977.840027 70.028801 832.099976 81.033401 5663.72998 83.024002 3501.98999 97.039497 7795.02002 100.039299 1278.51001 108.044296 8408.80957 109.028297 323282.125 110.031502 1263.640015 111.0438 2351.800049 124.050499 48707.800781 126.066101 11759.980469 127.0383 6371.5 127.050102 31180.429688 137.059692 21009.699219 139.037598 29076.929688 139.075394 1256.560059 142.049606 732.440002 142.061005 51554.859375 153.054794 1294.410034 154.061096 162289.0625 154.677307 3283.25 155.069107 37543.601562 156.076706 139241.53125 157.060699 869.599976 165.065903 7126.060059 181.072006 12853.349609 182.056 298245.59375 183.059006 1870.880005 199.082596 101741.070312 201.021805 8264.099609 218.022995 665253.4375 219.025497 6934.450195 236.0336 1172778.0 237.036194 13286.240234 250.048096 1912.560059 261.0289 958012.8125 262.031311 14602.05957 279.039612 267081.78125 280.041687 3155.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013939412 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxysulfuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20) INCHIAUX=UWVKRNOCDUPIDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939412 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939412 SCANS=5631 69.008301 19577.529297 81.033302 66832.40625 83.023804 44417.289062 97.039398 91248.023438 100.039101 31985.509766 109.028198 593162.125 111.0429 20452.369141 124.0504 303643.0 126.066002 62643.269531 127.0382 21497.130859 127.050102 226795.375 139.037506 479763.25 139.049393 21242.740234 142.061005 215470.546875 154.061005 568859.9375 155.068695 46235.621094 156.076706 139035.90625 157.060699 41510.648438 181.072006 45117.589844 182.056 360399.65625 218.022995 481296.03125 236.0336 1097050.5 261.0289 89112.992188 END IONS BEGIN IONS TITLE=CCMSLIB00013939413 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxysulfuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20) INCHIAUX=UWVKRNOCDUPIDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939413 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939413 SCANS=5632 69.008003 191379.234375 81.033203 249710.625 83.023598 152425.4375 84.031502 68358.976562 97.039299 197364.09375 100.039001 83198.851562 109.028 597188.4375 111.042503 90373.53125 124.050301 279559.09375 126.065903 56416.378906 127.050003 310741.21875 139.037292 1226363.125 139.049698 82304.007812 142.060806 105725.570312 154.060806 451237.125 156.076508 66466.210938 157.060501 147434.25 181.071793 50192.839844 182.055893 247703.421875 218.022995 90873.953125 236.0336 262257.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013939414 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxysulfuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20) INCHIAUX=UWVKRNOCDUPIDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939414 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939414 SCANS=5633 69.008102 649743.125 71.060097 32053.980469 81.033203 520916.4375 83.023697 271043.9375 84.031502 130498.132812 97.039398 143007.40625 100.039101 90495.390625 109.028099 438861.96875 111.042503 141719.0625 124.0504 98469.070312 126.066002 36295.558594 127.050003 170065.265625 139.037506 897708.875 139.050003 148867.765625 154.061005 217651.703125 157.060699 163852.296875 182.056107 91172.773438 END IONS BEGIN IONS TITLE=CCMSLIB00013939415 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethoxysulfuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20) INCHIAUX=UWVKRNOCDUPIDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939415 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939415 SCANS=5634 53.0383 53966.011719 57.044399 44434.371094 69.008003 1050353.375 71.059998 38870.320312 81.033096 704707.125 82.028397 34014.828125 83.023598 330804.3125 84.031502 93266.5 93.008003 46288.691406 97.039398 65165.648438 100.039001 60245.78125 109.028 238302.59375 111.042503 89709.039062 127.050003 62754.140625 139.037399 326333.28125 139.050095 132013.59375 154.061005 114196.5625 157.060699 89433.773438 END IONS BEGIN IONS TITLE=CCMSLIB00013939416 PEPMASS=399.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ethoxysulfuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1 INCHI=InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20) INCHIAUX=UWVKRNOCDUPIDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939416 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939416 SCANS=5635 53.0383 36807.691406 69.008003 544610.1875 81.033203 396221.90625 83.023697 198027.1875 84.031502 47487.761719 93.008102 36160.730469 97.039398 93301.25 100.039001 50145.011719 109.028099 388522.125 111.042503 61055.359375 124.050301 153691.8125 126.065903 40732.269531 127.050003 156656.5625 139.037399 580402.25 139.049896 71206.0 142.060898 83210.546875 154.060898 318389.71875 156.076508 63809.46875 157.060593 86368.1875 182.055893 184003.734375 218.022995 142814.953125 236.0336 689857.25 261.0289 62392.558594 END IONS BEGIN IONS TITLE=CCMSLIB00013939417 PEPMASS=296.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pethoxamid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 INCHIAUX=CSWIKHNSBZVWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939417 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939417 SCANS=5636 45.033401 10397.240234 52.917301 4486.009766 52.9179 6373.75 52.918499 1605.5 52.919102 8169.160156 52.919601 4392.830078 73.064499 74339.953125 91.054298 9192.660156 120.020699 1263.290039 129.070099 2622.26001 131.074707 1938.689941 131.085297 1015646.75 132.089294 1683.030029 134.036606 18492.650391 148.052307 38094.578125 174.127396 3271.550049 176.106796 26697.369141 195.996002 6075.970215 220.169693 40566.511719 238.0065 5488.569824 250.099304 1350459.75 251.103195 7883.620117 296.141388 417778.90625 296.221191 14208.719727 297.144989 2201.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013939418 PEPMASS=296.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pethoxamid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 INCHIAUX=CSWIKHNSBZVWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939418 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939418 SCANS=5637 45.033199 62672.769531 73.0644 134405.484375 91.053802 157466.765625 105.069397 17343.390625 115.0541 6541.990234 116.061699 18512.240234 120.020699 4250.160156 129.069595 73058.617188 131.085205 3045138.0 132.088593 13835.150391 134.036301 12178.919922 147.103897 10203.94043 160.111893 17966.769531 174.127594 17763.779297 176.106705 9050.580078 195.995804 23406.199219 219.161804 5923.950195 220.169601 92934.84375 250.099396 160579.203125 296.141907 10231.610352 END IONS BEGIN IONS TITLE=CCMSLIB00013939419 PEPMASS=296.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pethoxamid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 INCHIAUX=CSWIKHNSBZVWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939419 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939419 SCANS=5638 44.049301 4823.52002 45.033199 95937.976562 52.9174 7277.209961 52.918201 5731.060059 52.918999 6463.379883 52.9198 7583.399902 53.0383 7220.919922 73.0644 73149.390625 91.053802 943978.8125 103.053802 24635.740234 104.049103 6258.450195 105.069504 49332.398438 115.053902 27917.839844 116.061699 140003.09375 129.069504 272672.9375 131.085098 2028315.0 132.088898 8490.509766 133.064606 7770.540039 146.096603 5352.97998 147.104004 7380.120117 148.111801 6344.180176 160.111694 53002.730469 174.127396 17254.599609 195.995804 17507.800781 220.169403 32966.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013939420 PEPMASS=296.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pethoxamid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 INCHIAUX=CSWIKHNSBZVWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939420 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939420 SCANS=5639 43.017601 8953.230469 44.049301 5548.740234 45.033199 99424.992188 52.9174 9726.530273 52.9188 9214.230469 52.919701 8768.070312 53.0382 16119.929688 65.0383 7091.089844 73.0644 22489.269531 79.053902 8929.19043 91.053802 1821738.0 91.063797 9125.450195 92.057198 5797.399902 103.053802 47276.160156 104.049004 12968.849609 105.069397 62792.859375 115.053802 62931.230469 116.0616 304075.46875 128.061707 19939.890625 129.069504 294515.625 131.085098 714019.25 133.064407 10867.410156 146.096207 6334.509766 160.111694 34447.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939421 PEPMASS=296.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pethoxamid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 INCHIAUX=CSWIKHNSBZVWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939421 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939421 SCANS=5640 43.017601 8673.769531 44.049198 6349.540039 45.033199 98010.992188 52.918098 10893.660156 52.919201 10264.150391 53.0383 21028.349609 65.0382 31337.039062 79.053802 14410.269531 91.053802 2197075.25 92.057098 8089.160156 95.048698 12791.320312 103.053802 58003.078125 104.049004 17089.560547 105.069397 49993.898438 115.053802 126727.5625 116.0616 367172.0 128.061707 61009.519531 129.069504 194678.15625 130.064697 4952.330078 131.085098 192967.84375 144.080307 7095.319824 145.064499 7000.330078 145.087997 5101.220215 155.060196 4850.97998 158.095993 5229.910156 160.111496 7926.569824 168.000793 4732.359863 END IONS BEGIN IONS TITLE=CCMSLIB00013939422 PEPMASS=296.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pethoxamid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 INCHIAUX=CSWIKHNSBZVWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939422 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939422 SCANS=5641 43.017601 14150.660156 44.049198 4688.370117 45.033199 79469.546875 52.918098 12702.870117 52.918999 7993.100098 52.9203 3982.449951 53.0383 23688.990234 65.0382 104321.539062 77.0382 9350.070312 79.053902 17199.849609 89.038399 6605.47998 91.053802 2154156.0 92.057297 5262.799805 95.048698 29037.669922 103.053802 51672.699219 104.049004 17200.929688 105.044197 6939.399902 105.069397 26814.939453 115.053802 238911.5625 116.061699 311406.5 127.053902 5382.02002 128.061707 103474.867188 129.069504 98902.210938 130.064606 6263.25 131.085098 44398.640625 140.990204 5083.52002 144.080399 9331.030273 145.064301 13580.980469 155.060196 9034.709961 158.0961 5331.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013939423 PEPMASS=296.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pethoxamid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 INCHIAUX=CSWIKHNSBZVWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939423 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939423 SCANS=5642 65.0382 160263.265625 91.053802 1487526.0 103.053802 35438.96875 105.069397 34995.0 115.053802 228370.875 116.061699 208194.15625 128.061707 64735.441406 129.069504 153963.203125 131.085098 534877.375 147.685196 43231.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013939424 PEPMASS=312.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethatyl-ethyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN(C(=O)CCl)C1=C(CC)C=CC=C1CC INCHI=InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 INCHIAUX=WFKSADNZWSKCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939424 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939424 SCANS=5643 52.917 2778.98999 52.9179 7477.089844 52.9184 7685.799805 52.919399 5832.029785 52.9203 2447.050049 162.127502 66551.15625 227.993607 1147.25 238.099197 1154219.375 239.102295 12768.469727 266.094208 374722.25 266.126587 1012.900024 267.098511 2289.389893 270.040894 1852.140015 270.125488 1613.459961 312.06601 1576.939941 312.13681 20573.039062 312.192688 8013.350098 312.326202 24857.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013939425 PEPMASS=312.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethatyl-ethyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN(C(=O)CCl)C1=C(CC)C=CC=C1CC INCHI=InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 INCHIAUX=WFKSADNZWSKCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939425 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939425 SCANS=5644 90.0103 97691.773438 162.127594 718059.3125 238.099197 961917.0 312.325714 18105.900391 END IONS BEGIN IONS TITLE=CCMSLIB00013939426 PEPMASS=312.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethatyl-ethyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN(C(=O)CCl)C1=C(CC)C=CC=C1CC INCHI=InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 INCHIAUX=WFKSADNZWSKCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939426 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939426 SCANS=5645 48.983799 14824.889648 52.918201 13227.959961 52.919201 8124.189941 76.9786 36874.871094 90.010201 250787.59375 118.064903 14459.589844 131.072693 8014.640137 132.080597 15475.650391 134.096207 37206.671875 146.096207 59822.550781 147.104095 153672.4375 160.112106 21828.240234 161.119797 28607.589844 162.127594 1225881.0 163.130997 6818.439941 173.083603 11913.490234 174.0914 18693.0 210.0681 5700.870117 220.088699 19624.25 238.099396 156294.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013939427 PEPMASS=312.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethatyl-ethyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN(C(=O)CCl)C1=C(CC)C=CC=C1CC INCHI=InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 INCHIAUX=WFKSADNZWSKCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939427 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939427 SCANS=5646 48.983601 43785.550781 52.917599 9536.80957 52.920101 5489.830078 76.9785 48369.609375 90.010101 200326.40625 117.057098 6024.720215 118.064903 27365.789062 119.072601 6539.939941 130.065002 6449.310059 131.072693 20031.339844 132.080597 105889.929688 133.088394 19461.970703 134.096207 54817.558594 144.080704 8768.599609 145.088394 6405.100098 146.096298 94305.632812 147.104095 683569.875 160.112 9415.879883 161.119705 12119.799805 162.127594 676887.4375 163.131393 5893.950195 173.083694 13449.120117 174.0914 11894.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013939428 PEPMASS=312.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethatyl-ethyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN(C(=O)CCl)C1=C(CC)C=CC=C1CC INCHI=InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 INCHIAUX=WFKSADNZWSKCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939428 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939428 SCANS=5647 48.983601 80775.773438 52.917599 8546.389648 52.9188 10023.709961 52.919498 3794.320068 55.041401 4108.049805 76.9785 35964.890625 90.010101 134557.265625 91.053902 12805.639648 105.069702 10100.709961 115.053802 2934.469971 117.056999 30168.640625 117.069702 5243.669922 118.064796 55012.019531 119.072701 14282.25 120.080498 2989.199951 130.064896 16611.060547 131.072693 24676.589844 132.080505 476054.09375 133.088196 31986.380859 134.096207 47089.410156 144.080505 13219.139648 145.088303 6301.47998 146.096207 86666.046875 147.104004 791571.0625 148.107605 6152.640137 162.127594 172487.796875 170.095993 3228.77002 173.084 3086.649902 174.091293 4844.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013939429 PEPMASS=312.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethatyl-ethyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN(C(=O)CCl)C1=C(CC)C=CC=C1CC INCHI=InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 INCHIAUX=WFKSADNZWSKCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939429 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939429 SCANS=5648 48.983601 111794.960938 48.986301 2534.149902 52.917099 2759.050049 52.917702 6558.089844 52.918598 6612.290039 52.9193 7913.259766 52.920101 2780.969971 55.041302 7641.609863 76.9785 16748.890625 79.053802 3877.360107 90.010002 77515.046875 91.053802 21602.189453 103.053802 3245.570068 105.069397 27763.220703 106.064796 3502.409912 115.053703 10456.660156 117.0569 141333.921875 117.068703 9000.009766 118.064697 63921.871094 119.072502 23426.730469 130.064697 36069.699219 131.072495 24462.380859 132.080307 870570.0625 133.087708 20652.529297 134.095993 22601.900391 144.080399 16698.230469 145.087997 2633.77002 146.095993 63038.179688 147.103806 382945.03125 162.127304 23551.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013939430 PEPMASS=312.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diethatyl-ethyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)CN(C(=O)CCl)C1=C(CC)C=CC=C1CC INCHI=InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 INCHIAUX=WFKSADNZWSKCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939430 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939430 SCANS=5649 48.983601 73483.398438 76.9785 24222.289062 90.010101 118825.101562 91.053802 21564.509766 105.069603 38203.808594 117.056999 217391.90625 118.064796 40910.609375 130.064896 31372.509766 131.072693 20146.470703 132.080505 320068.25 134.096207 26440.970703 146.096298 52961.449219 147.104095 323458.125 147.687698 28408.740234 162.127594 405056.03125 238.099701 36914.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013939431 PEPMASS=216.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N(CC)C1CCCCC1 INCHI=InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 INCHIAUX=DFCAFRGABIXSDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939431 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939431 SCANS=5650 44.013 4244.75 52.9179 14923.070312 52.9193 6340.060059 55.0541 10694.610352 63.0261 38727.101562 72.044197 50091.769531 83.085197 242068.1875 116.052902 3426.919922 134.063202 144846.15625 134.074905 1731.670044 154.122406 201766.765625 184.132996 8093.910156 216.079193 4352.040039 216.120499 2070.199951 216.141602 344053.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013939432 PEPMASS=216.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N(CC)C1CCCCC1 INCHI=InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 INCHIAUX=DFCAFRGABIXSDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939432 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939432 SCANS=5651 44.012798 29158.539062 55.053902 88059.570312 63.025902 128101.0 72.0439 100739.070312 83.085098 291385.03125 134.063004 80004.992188 154.122192 35831.710938 216.141205 9502.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013939433 PEPMASS=216.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N(CC)C1CCCCC1 INCHI=InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 INCHIAUX=DFCAFRGABIXSDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939433 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939433 SCANS=5652 44.012798 59532.699219 52.917702 5949.509766 52.9189 14705.05957 55.053902 185112.046875 59.990101 4001.600098 63.025902 78300.429688 72.043999 60106.421875 83.085098 129343.351562 88.021004 3882.820068 95.048798 2582.879883 134.062897 4870.390137 END IONS BEGIN IONS TITLE=CCMSLIB00013939434 PEPMASS=216.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N(CC)C1CCCCC1 INCHI=InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 INCHIAUX=DFCAFRGABIXSDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939434 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939434 SCANS=5653 41.0383 9230.849609 44.012798 55221.941406 52.917198 3545.340088 52.9184 13350.469727 52.919701 5701.959961 55.053902 216043.265625 59.990002 5737.310059 63.025902 29527.5 72.0439 18053.240234 83.085098 35387.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013939435 PEPMASS=216.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N(CC)C1CCCCC1 INCHI=InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 INCHIAUX=DFCAFRGABIXSDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939435 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939435 SCANS=5654 41.0383 15436.160156 44.012798 49089.429688 52.9184 20420.300781 53.0383 2487.100098 55.053902 187386.234375 59.990101 4344.149902 63.026001 7151.839844 72.044197 4778.080078 83.085197 8700.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013939436 PEPMASS=216.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N(CC)C1CCCCC1 INCHI=InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 INCHIAUX=DFCAFRGABIXSDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939436 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939436 SCANS=5655 41.0383 17362.109375 44.012798 41966.519531 52.917099 1974.719971 52.918499 17057.480469 52.919601 2442.070068 53.0383 5195.069824 55.053902 130792.9375 55.057098 3045.070068 59.989899 4716.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939437 PEPMASS=216.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cycloate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSC(=O)N(CC)C1CCCCC1 INCHI=InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 INCHIAUX=DFCAFRGABIXSDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939437 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939437 SCANS=5656 44.012798 40953.75 53.0383 1686.47998 55.053902 122053.46875 59.990002 4566.870117 63.026001 12908.230469 72.044098 7496.799805 83.085197 17219.720703 147.6595 4977.439941 147.663498 2937.459961 147.669403 19373.140625 147.674393 3993.800049 147.679596 23521.339844 147.684692 8180.370117 147.690201 39723.398438 147.696106 4347.399902 147.701004 20116.470703 147.706299 3829.610107 147.711197 12072.980469 147.717896 2002.01001 END IONS BEGIN IONS TITLE=CCMSLIB00013939438 PEPMASS=323.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulprofos; Mercaprofos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1 INCHI=InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 INCHIAUX=JXHJNEJVUNHLKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939438 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939438 SCANS=5657 52.9193 15264.599609 114.960899 13329.580078 125.041496 89528.171875 139.020905 28615.779297 140.028702 16049.839844 141.036499 28357.050781 154.972397 30779.929688 154.998001 52378.410156 157.013596 147434.453125 183.005707 31984.119141 200.958694 16742.240234 218.969498 296765.03125 236.980103 256466.296875 247.001007 58009.871094 252.957504 41122.460938 265.011505 230987.140625 276.993805 15254.540039 295.004486 75075.398438 323.035797 66852.65625 323.256409 16761.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013939439 PEPMASS=323.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulprofos; Mercaprofos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1 INCHI=InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 INCHIAUX=JXHJNEJVUNHLKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939439 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939439 SCANS=5658 77.041801 11218.509766 91.0541 12228.269531 95.085297 10141.25 109.100998 16346.389648 112.927696 38036.820312 114.961197 11288.519531 123.116699 11471.820312 124.033997 56681.609375 125.041801 141867.78125 128.922806 12574.469727 139.021103 255327.390625 140.0289 84351.8125 141.036697 47729.320312 154.971603 240177.921875 154.998199 128199.992188 157.013901 117823.257812 171.974106 32236.089844 172.9823 19811.230469 185.990005 10999.330078 188.977097 34324.121094 200.959198 96982.390625 203.946198 21364.550781 218.969696 399656.28125 236.980301 47295.949219 252.957596 11031.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013939440 PEPMASS=323.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulprofos; Mercaprofos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1 INCHI=InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 INCHIAUX=JXHJNEJVUNHLKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939440 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939440 SCANS=5659 91.053902 41631.820312 109.010399 32726.560547 112.927696 55975.710938 124.033897 118804.257812 125.041702 87551.0625 139.020996 493719.90625 140.028793 112455.992188 141.036697 51950.03125 154.971405 267390.90625 154.998199 110129.898438 157.013901 40953.808594 171.974197 60890.941406 172.982101 22757.949219 185.990005 20831.429688 188.977097 47295.371094 200.959396 89798.726562 203.946396 51441.601562 218.970093 63061.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013939441 PEPMASS=323.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulprofos; Mercaprofos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1 INCHI=InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 INCHIAUX=JXHJNEJVUNHLKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939441 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939441 SCANS=5660 44.979099 26332.75 67.053902 21323.730469 91.053902 64726.359375 94.041 36759.390625 95.048798 24175.449219 109.010399 66643.398438 111.026001 97418.320312 112.927597 56628.769531 124.033897 134885.3125 125.005302 28136.369141 125.041702 33086.960938 139.020996 466060.59375 140.028793 100146.78125 141.036697 23417.230469 154.971405 166934.046875 154.998306 72001.210938 171.974197 62350.019531 185.989899 18443.359375 188.977005 41443.898438 200.959396 51241.488281 203.946503 41756.441406 END IONS BEGIN IONS TITLE=CCMSLIB00013939442 PEPMASS=323.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulprofos; Mercaprofos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1 INCHI=InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 INCHIAUX=JXHJNEJVUNHLKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939442 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939442 SCANS=5661 41.0383 17903.529297 43.054001 15346.830078 44.979099 43567.351562 55.054001 19921.630859 65.0382 16047.889648 67.053802 46470.449219 78.045998 27858.210938 79.053902 20561.640625 91.053802 79224.601562 94.040901 56701.410156 94.917 32145.019531 95.048798 49923.898438 108.002403 19074.939453 109.0103 78265.5 110.018097 20329.5 111.025902 193507.34375 112.927597 36302.28125 124.033798 109614.59375 125.005302 62181.03125 139.020905 290843.375 139.974594 23485.769531 140.028702 60693.21875 154.971298 121391.65625 154.998093 32992.191406 171.974197 34952.261719 185.935593 21925.5 188.976898 40625.359375 200.959198 21310.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013939443 PEPMASS=323.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulprofos; Mercaprofos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1 INCHI=InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 INCHIAUX=JXHJNEJVUNHLKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939443 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939443 SCANS=5662 41.0383 21895.349609 43.017601 12977.169922 43.053902 11849.150391 44.979 65807.859375 52.917702 9046.860352 52.9188 12477.80957 52.919998 5460.950195 55.053902 19021.300781 62.944901 18391.140625 64.978302 7060.759766 65.0382 36974.988281 66.046097 5437.549805 67.053802 76232.820312 77.038101 23025.289062 78.045898 50670.140625 79.053703 21150.109375 91.053802 82453.828125 94.040901 65222.890625 94.916901 48075.320312 95.048698 80011.429688 96.002403 20532.240234 97.010201 33195.460938 105.044197 20910.089844 107.048798 7971.169922 108.002296 38589.730469 109.010201 75264.046875 110.018097 24563.970703 111.025803 172067.6875 112.927498 21398.029297 114.960999 6790.72998 124.033699 54503.550781 125.005096 73707.25 126.012901 11229.780273 138.993896 9755.719727 139.020798 134838.5625 139.974503 23358.150391 140.028503 23772.740234 154.9711 75541.523438 154.998001 11943.589844 171.973801 8964.94043 185.935303 24691.160156 188.976593 27640.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013939444 PEPMASS=323.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulprofos; Mercaprofos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=S)(OCC)OC1=CC=C(SC)C=C1 INCHI=InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 INCHIAUX=JXHJNEJVUNHLKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939444 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939444 SCANS=5663 65.0382 27950.349609 67.053902 39051.03125 77.0382 17979.199219 78.045998 24324.220703 91.053802 54187.46875 94.040901 40461.339844 94.917 31201.029297 95.048798 40677.359375 96.002403 23734.740234 97.0103 23906.589844 108.002502 24690.810547 109.0103 56957.269531 110.018303 11954.370117 111.026001 90945.460938 112.927597 30209.990234 124.033897 72104.03125 125.005302 35224.871094 125.041702 25034.720703 139.020996 258383.28125 139.974792 11968.320312 140.028793 48868.648438 141.036697 14649.990234 147.669296 15080.839844 147.679092 15828.929688 147.685104 19513.650391 147.689697 30650.730469 147.696396 12441.700195 147.700699 14217.570312 147.709305 14022.860352 154.971405 120166.476562 154.998199 46457.21875 171.974106 30438.320312 188.976898 32150.669922 200.959305 36686.910156 203.946503 24261.849609 218.970001 14309.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013939445 PEPMASS=339.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Resmethrin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 INCHIAUX=VEMKTZHHVJILDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939445 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939445 SCANS=5664 91.053902 41612.011719 95.085197 13576.30957 109.100899 14938.389648 121.100899 37548.308594 123.116501 20559.199219 135.116592 11811.299805 141.090805 13986.259766 143.085403 25953.839844 149.095993 16478.269531 167.106506 35651.75 171.080307 478398.125 175.148102 17088.619141 181.122299 14777.959961 199.112 18364.220703 203.143097 17576.240234 225.127808 25594.009766 239.143707 13703.799805 251.143799 11279.5 293.190796 42642.679688 321.186005 19609.400391 339.197113 96788.71875 339.250702 362130.3125 339.345001 16241.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013939446 PEPMASS=339.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Resmethrin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 INCHIAUX=VEMKTZHHVJILDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939446 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939446 SCANS=5665 57.069599 12875.969727 69.069504 28506.039062 81.069504 21338.019531 83.085197 20810.509766 91.053802 140425.375 95.085197 40106.328125 97.1008 20260.289062 105.033203 29894.269531 107.085297 15196.679688 109.100899 27816.5 121.100899 81643.5625 123.116501 32984.738281 128.061905 21574.539062 135.116592 26772.230469 139.111603 14684.019531 143.085297 209956.328125 149.095901 40973.121094 159.116806 14792.419922 171.080307 366465.53125 175.147995 13142.94043 199.111893 16293.629883 203.143097 11307.830078 225.127396 14987.480469 293.190399 12283.370117 339.250702 43009.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013939447 PEPMASS=339.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Resmethrin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 INCHIAUX=VEMKTZHHVJILDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939447 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939447 SCANS=5666 43.017601 11972.400391 55.053902 27191.140625 57.069599 18134.099609 67.053902 13843.740234 69.069504 41446.289062 81.069504 36279.058594 83.085197 21322.599609 91.053802 194426.015625 93.069504 26397.630859 95.085098 45911.699219 105.033096 106641.867188 105.069504 18596.660156 107.085197 23049.060547 109.064499 15099.849609 109.100899 25030.640625 115.053902 25423.339844 117.069603 21373.910156 119.085197 20032.539062 121.0644 24049.449219 121.1008 69163.789062 123.116501 16509.160156 128.061707 140020.046875 135.116501 15744.990234 143.085205 272195.3125 149.095795 17101.800781 171.0802 109948.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013939448 PEPMASS=339.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Resmethrin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 INCHIAUX=VEMKTZHHVJILDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939448 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939448 SCANS=5667 43.017601 17206.619141 52.917702 18384.279297 55.053902 38487.679688 57.069599 16297.169922 67.053902 25600.589844 69.069504 38664.859375 79.053902 23169.660156 81.069504 41525.78125 83.085197 11751.099609 91.053802 230220.953125 93.069504 32799.378906 95.048698 12062.610352 95.085098 40028.039062 105.033096 119452.4375 105.069397 36429.320312 107.085098 22816.480469 109.064499 16935.699219 109.1008 13787.519531 115.053802 44773.28125 117.069397 26559.619141 119.085098 25922.830078 121.064301 18980.529297 121.1008 35202.929688 128.061707 295172.96875 141.069397 18177.630859 143.085205 123926.710938 145.064499 18636.560547 155.059998 13322.75 171.080002 18175.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013939449 PEPMASS=339.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Resmethrin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 INCHIAUX=VEMKTZHHVJILDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939449 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939449 SCANS=5668 43.017601 21457.339844 55.053902 48023.988281 65.0382 17357.990234 67.053802 32367.050781 69.069504 27013.5 79.053802 31908.839844 81.069504 33775.0 91.053802 268280.625 93.069504 27060.199219 95.048698 31067.039062 95.085098 24550.019531 105.033096 81602.601562 105.069397 42773.660156 115.053802 59867.621094 117.069504 25842.220703 119.085098 18623.880859 128.0616 359395.0625 141.069504 21566.570312 143.085098 33523.191406 145.064407 27942.970703 155.059998 20603.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013939450 PEPMASS=339.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Resmethrin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 INCHIAUX=VEMKTZHHVJILDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939450 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939450 SCANS=5669 41.0383 20414.410156 43.017601 19789.279297 52.9174 11997.429688 52.919601 12320.349609 55.053902 45983.53125 65.0382 34122.519531 67.053802 30216.449219 69.069603 14167.769531 77.0382 15295.269531 79.053802 40885.101562 81.069504 22393.220703 91.053802 298723.28125 93.069504 16044.980469 95.048698 49521.808594 95.085098 9312.849609 103.053703 11440.349609 105.032997 43343.808594 105.044403 13322.639648 105.069504 36662.398438 115.053802 71145.78125 117.069397 21113.730469 127.053802 17054.939453 128.0616 360801.96875 129.068802 8828.879883 141.069504 25070.130859 143.085205 8772.889648 145.064301 24948.039062 152.061707 17059.380859 155.059998 18283.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013939451 PEPMASS=339.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Resmethrin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 INCHIAUX=VEMKTZHHVJILDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939451 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939451 SCANS=5670 55.053902 30277.150391 65.0382 30415.839844 67.053902 18900.25 69.069504 22685.900391 77.0382 15223.330078 79.053802 23551.300781 81.069504 23217.779297 91.053802 225328.3125 93.069397 14831.990234 95.048798 34365.839844 95.085197 19478.810547 105.033096 63480.929688 105.069504 24799.539062 115.053802 57152.800781 117.069397 18318.220703 121.1008 21496.150391 128.061707 269550.5625 141.069504 17508.330078 143.085205 91943.046875 145.064407 16435.599609 147.672302 28350.410156 147.683304 40568.78125 147.692902 37043.191406 147.703293 25139.890625 171.080093 29081.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013939452 PEPMASS=226.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbumeton_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(OC)=NC(NC(C)(C)C)=N1 INCHI=InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) INCHIAUX=BCQMBFHBDZVHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939452 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939452 SCANS=5671 52.917099 2672.719971 52.918098 10722.299805 52.9188 5518.399902 52.919399 6850.339844 57.070301 1424.560059 90.976402 17478.919922 100.050697 2552.100098 107.048798 1974.01001 114.066002 4586.720215 142.071899 2945.600098 170.1035 2176051.75 194.115005 17614.609375 225.325394 3569.76001 226.142395 4363.410156 226.166306 4589217.0 227.011902 4407.27002 227.168701 6049.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013939453 PEPMASS=226.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbumeton_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(OC)=NC(NC(C)(C)C)=N1 INCHI=InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) INCHIAUX=BCQMBFHBDZVHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939453 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939453 SCANS=5672 43.029301 4319.279785 46.065102 715.409973 52.917599 507.140015 52.9188 1349.27002 52.919899 695.77002 57.044601 13665.990234 57.069698 22337.189453 58.029099 2264.51001 68.024399 2684.449951 69.008202 13419.05957 71.060204 25577.130859 75.055099 55692.589844 82.039803 1535.530029 83.023903 2953.600098 85.075897 45452.210938 86.034698 49472.039062 90.976501 2550.0 96.055496 19016.189453 97.039497 50259.898438 99.066299 3250.97998 100.0504 72434.453125 107.048698 2804.189941 110.071098 3945.090088 113.082199 4217.790039 114.066101 196542.71875 127.097702 4598.310059 128.081696 49300.039062 128.092896 464.769989 138.077301 7168.330078 142.060806 701.799988 142.072296 145734.53125 153.076797 1695.48999 154.676407 693.679993 155.080505 2702.350098 166.032196 618.369995 168.088501 4756.910156 169.552704 1983.140015 169.558304 1560.550049 170.103607 4369319.0 170.652802 1614.329956 170.658096 1615.540039 171.1073 2158.439941 226.166397 352411.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013939454 PEPMASS=226.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbumeton_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(OC)=NC(NC(C)(C)C)=N1 INCHI=InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) INCHIAUX=BCQMBFHBDZVHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939454 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939454 SCANS=5673 43.0289 41669.988281 57.044399 128265.96875 57.069599 49502.101562 68.024002 46647.660156 69.008003 171937.765625 71.060097 143386.78125 75.055 309234.53125 83.023697 32836.921875 85.075699 181038.640625 86.034599 238082.21875 96.055397 147986.71875 97.039398 281351.65625 100.050301 341920.1875 114.066002 474789.0 128.081696 215871.0 138.077393 42527.359375 142.072296 421569.5625 170.103699 1720803.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939455 PEPMASS=226.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbumeton_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(OC)=NC(NC(C)(C)C)=N1 INCHI=InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) INCHIAUX=BCQMBFHBDZVHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939455 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939455 SCANS=5674 43.028801 144600.75 52.919102 14461.169922 57.044399 302549.84375 57.069599 51708.011719 58.0284 64875.859375 68.024002 230034.4375 69.008003 453283.46875 69.012398 12675.389648 71.060097 190908.53125 75.055 361196.78125 82.039703 37420.269531 83.023697 64351.21875 85.050598 15395.360352 85.075699 127938.03125 86.034599 281421.40625 96.055397 209416.0 97.039398 231090.84375 99.066299 29470.560547 100.050301 547646.3125 110.045898 20833.910156 114.066002 226404.484375 128.081696 150442.65625 138.077393 31473.349609 142.072296 212295.703125 170.103699 230518.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013939456 PEPMASS=226.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbumeton_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(OC)=NC(NC(C)(C)C)=N1 INCHI=InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) INCHIAUX=BCQMBFHBDZVHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939456 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939456 SCANS=5675 43.028801 266629.0625 57.044399 397109.3125 57.069599 38441.730469 58.0284 152483.421875 68.024002 452068.4375 69.008003 544390.5625 69.012398 18025.789062 71.059998 137962.65625 75.054901 224329.40625 82.039597 39166.039062 83.023598 64036.140625 85.075699 40104.25 86.0345 181195.8125 96.055298 107241.0625 97.039299 72790.15625 100.050201 413910.78125 114.065903 49149.480469 128.081604 36166.171875 142.072006 49036.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013939457 PEPMASS=226.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Terbumeton_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(OC)=NC(NC(C)(C)C)=N1 INCHI=InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) INCHIAUX=BCQMBFHBDZVHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939457 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939457 SCANS=5676 43.028801 343998.5 43.030998 17307.949219 52.9179 16171.429688 57.044399 375978.25 57.069599 22517.439453 58.0284 202636.6875 68.024002 556828.875 68.028297 17510.060547 69.008003 498111.1875 69.012398 16377.429688 71.059998 68609.539062 75.054901 101820.53125 82.039597 30390.679688 83.023598 48547.578125 86.0345 80124.3125 96.055298 30980.660156 97.039299 14134.509766 100.050102 193967.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939458 PEPMASS=226.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Terbumeton_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(OC)=NC(NC(C)(C)C)=N1 INCHI=InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) INCHIAUX=BCQMBFHBDZVHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939458 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939458 SCANS=5677 43.028801 243325.484375 57.044399 249363.515625 57.069599 26841.529297 58.0284 93708.476562 68.024002 360015.0625 69.008003 380454.875 71.059998 96950.53125 75.055 180273.796875 82.039703 24911.470703 83.023697 39470.628906 85.075699 63021.398438 86.034599 139581.0625 96.055298 91169.578125 97.039398 109705.679688 100.050201 267028.09375 114.066002 124441.726562 128.081696 74430.171875 138.077301 14880.790039 142.072296 121227.71875 147.682907 29358.75 147.6922 25729.740234 147.7034 18481.210938 170.103699 200213.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013939459 PEPMASS=330.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluridone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 INCHIAUX=YWBVHLJPRPCRSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939459 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939459 SCANS=5678 46.1474 812.330017 48.173401 1034.780029 51.903 912.320007 52.306599 923.419983 52.917301 4079.429932 52.918098 7295.350098 52.918701 9782.589844 52.919201 5558.419922 52.9198 3100.370117 58.276199 987.849976 67.399101 879.97998 73.752296 854.840027 85.992897 970.049988 98.983803 8853.660156 124.194099 797.51001 128.005707 839.380005 154.677505 1468.930054 275.915588 1018.289978 310.102203 3361.419922 315.082001 1180.579956 328.095795 2665.679932 328.630005 2431.560059 329.102509 1970.199951 330.110107 3899919.75 331.113403 80535.226562 331.6008 2718.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013939460 PEPMASS=330.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluridone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 INCHIAUX=YWBVHLJPRPCRSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939460 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939460 SCANS=5679 52.917301 635.849976 52.918201 919.75 52.918999 884.200012 52.919998 1595.560059 53.790199 639.359985 80.649002 646.559998 98.983704 25523.960938 154.677994 1245.630005 290.097412 6044.240234 309.096405 5634.0 310.103912 137019.65625 311.108704 2181.780029 315.086395 1435.160034 328.628204 1072.069946 329.1026 1713.859985 330.110199 2908946.75 331.113403 61378.519531 331.602814 1550.599976 331.630493 782.169983 END IONS BEGIN IONS TITLE=CCMSLIB00013939461 PEPMASS=330.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluridone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 INCHIAUX=YWBVHLJPRPCRSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939461 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939461 SCANS=5680 52.9174 8865.570312 52.919102 9580.780273 98.983803 25071.679688 221.075897 6279.859863 242.096405 45506.371094 249.071106 9825.240234 260.106812 6431.049805 262.102905 18800.460938 270.091705 10255.540039 275.074402 7439.850098 287.09201 13058.360352 290.097809 215911.6875 302.11499 18771.439453 309.096191 278863.09375 310.104004 914624.1875 311.107391 18561.080078 330.110291 1619592.75 331.113586 35316.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013939462 PEPMASS=330.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluridone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 INCHIAUX=YWBVHLJPRPCRSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939462 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939462 SCANS=5681 91.053902 54863.828125 98.983803 25440.439453 103.054001 28989.589844 115.054001 51020.578125 118.064796 26581.240234 151.035294 22637.070312 159.041397 23180.669922 183.041504 31884.429688 202.077606 35126.761719 215.085403 38388.589844 220.068207 28224.179688 221.076004 47873.730469 241.087906 27858.439453 242.096497 178882.484375 247.079193 22720.880859 249.071106 34493.648438 259.099304 74858.578125 260.107086 32610.990234 261.094788 33544.589844 262.102905 84867.867188 270.091492 48624.710938 275.074188 44782.769531 287.091888 79740.617188 289.089813 36296.320312 290.097687 276483.875 294.072815 60885.039062 309.0961 939344.1875 310.103912 515121.59375 330.110413 265835.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939463 PEPMASS=330.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluridone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 INCHIAUX=YWBVHLJPRPCRSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939463 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939463 SCANS=5682 91.054001 152476.15625 95.048897 51784.199219 103.054001 108899.070312 115.0541 193195.5625 151.035294 119309.757812 159.041595 57981.378906 183.041702 54200.550781 191.085495 50011.351562 202.077698 84166.796875 215.085602 67608.117188 217.088699 48282.761719 220.068405 91763.101562 241.088501 54693.550781 242.096603 112187.117188 247.0793 49695.46875 259.099396 390565.5625 261.095093 46960.378906 262.102997 56019.210938 287.091888 65244.070312 290.097687 53298.460938 294.072815 251844.359375 309.096191 533297.9375 310.10321 62357.121094 END IONS BEGIN IONS TITLE=CCMSLIB00013939464 PEPMASS=330.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluridone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 INCHIAUX=YWBVHLJPRPCRSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939464 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939464 SCANS=5683 77.038399 53148.621094 91.0541 205671.734375 95.049004 141348.171875 102.046303 43685.25 103.0541 154872.84375 105.044601 42176.109375 109.044701 50509.109375 115.0541 319930.0625 116.061897 35700.210938 117.057198 48228.421875 128.061996 50847.191406 133.044693 60885.429688 145.025894 53860.75 151.035294 252405.984375 159.041702 56694.621094 164.043701 32223.210938 183.041901 42175.351562 189.069901 55343.488281 191.085602 83143.84375 202.077698 112172.039062 215.085602 56107.199219 216.0811 30809.839844 217.088699 94201.492188 220.068405 123141.351562 227.0728 44546.640625 230.096603 30720.429688 233.076706 35590.179688 240.080505 27714.130859 241.088699 41218.789062 242.096603 34497.578125 244.075195 38174.339844 246.070496 52014.421875 247.0793 36030.589844 258.091614 87379.03125 259.099487 424964.75 274.066589 46086.851562 294.072906 252729.859375 309.096313 85233.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013939465 PEPMASS=330.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluridone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1 INCHI=InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 INCHIAUX=YWBVHLJPRPCRSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939465 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939465 SCANS=5684 77.038399 70982.820312 91.0541 99569.9375 95.049004 87418.117188 103.0541 58067.851562 115.0541 182466.296875 151.0354 133389.515625 189.069901 125347.28125 202.077698 75097.15625 220.068497 73507.601562 242.096603 77630.453125 259.099396 209137.28125 290.0979 198701.703125 294.072815 197136.8125 309.096191 663455.125 310.104095 724943.3125 330.110413 1002839.875 END IONS BEGIN IONS TITLE=CCMSLIB00013939466 PEPMASS=253.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demethon-S-methyl_CE15 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSCCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3 INCHIAUX=WEBQKRLKWNIYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939466 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939466 SCANS=5685 52.917301 5408.529785 52.918098 3288.98999 52.918499 5417.049805 52.919102 2982.72998 52.919601 6728.049805 61.010502 6147.970215 71.060402 16059.070312 85.075897 13623.030273 89.041603 540769.25 171.087494 3620582.5 224.977493 9060.94043 253.009399 44574.511719 253.141098 12045.209961 253.165894 1152950.125 END IONS BEGIN IONS TITLE=CCMSLIB00013939467 PEPMASS=253.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demethon-S-methyl_CE30 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSCCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3 INCHIAUX=WEBQKRLKWNIYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939467 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939467 SCANS=5686 52.918598 7635.02002 55.054001 11990.709961 61.0103 36082.621094 71.059998 359879.375 72.044197 7643.72998 83.023804 9009.240234 83.085197 31483.380859 85.075699 310132.65625 89.041603 429707.15625 101.034203 31368.029297 114.065903 31857.210938 128.081604 7594.990234 171.087708 3996037.0 253.166595 21047.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013939468 PEPMASS=253.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Demethon-S-methyl_CE45 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSCCSP(=O)(OC)OC INCHI=InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3 INCHIAUX=WEBQKRLKWNIYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939468 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939468 SCANS=5687 55.053902 53652.21875 61.0103 85924.242188 71.059998 1268842.625 71.064697 26290.480469 72.043999 38837.191406 83.023598 74484.359375 83.085197 32629.289062 85.0756 846886.375 89.041603 258685.484375 101.034203 121474.929688 114.065903 101820.992188 128.081604 23163.640625 171.087708 1487238.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939469 PEPMASS=253.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Butroxydim_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=O)C1=C(C)C=C(C)C(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)=C1C INCHI=InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3 INCHIAUX=ZOGDSYNXUXQGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939480 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939480 SCANS=5699 52.917099 8145.970215 52.918499 6947.22998 52.919399 15680.009766 98.059601 7958.109863 113.083099 7151.779785 138.054794 17428.279297 140.070496 8315.950195 164.070602 5143.899902 354.206909 102065.5625 354.256012 2149.340088 355.209991 3924.389893 356.221008 6562.459961 400.249298 30117.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013939481 PEPMASS=400.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Butroxydim_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=O)C1=C(C)C=C(C)C(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)=C1C INCHI=InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3 INCHIAUX=ZOGDSYNXUXQGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939481 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939481 SCANS=5700 71.048897 10963.389648 96.043999 30363.480469 98.059601 25748.589844 110.0597 9516.919922 113.083199 9589.30957 122.059799 20421.779297 136.0755 10037.849609 138.054596 156701.40625 140.070206 23427.75 156.065308 7944.950195 164.070206 21097.160156 203.1427 12169.589844 312.158905 7232.470215 354.206696 24873.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013939482 PEPMASS=400.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Butroxydim_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=O)C1=C(C)C=C(C)C(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)=C1C INCHI=InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3 INCHIAUX=ZOGDSYNXUXQGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939482 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939482 SCANS=5701 43.0541 4144.879883 52.916901 4557.640137 52.918301 9733.030273 52.919601 12115.700195 67.017502 8506.30957 68.049301 3001.169922 71.048897 7849.600098 72.043999 34318.03125 82.064903 5022.180176 96.043999 88930.226562 98.059601 48148.558594 110.0597 15055.719727 122.059601 17022.359375 136.075394 6029.299805 138.054596 104231.25 140.070206 6744.660156 156.065201 6839.540039 164.070297 8050.77002 199.076004 2848.290039 312.159912 4236.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013939483 PEPMASS=400.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Butroxydim_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=O)C1=C(C)C=C(C)C(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)=C1C INCHI=InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3 INCHIAUX=ZOGDSYNXUXQGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939483 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939483 SCANS=5702 43.017601 2519.219971 43.054001 2405.439941 52.9175 7476.810059 52.9189 13829.389648 52.919701 6721.290039 55.054001 2661.139893 67.017502 13849.150391 67.054001 2632.840088 68.049202 9851.089844 72.043999 62110.371094 82.064796 9863.5 94.065002 5480.879883 96.043999 83722.742188 98.059601 43971.429688 110.059601 10712.919922 122.059601 7316.47998 133.100693 3385.72998 138.054504 26639.169922 199.075195 10833.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013939484 PEPMASS=400.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Butroxydim_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=O)C1=C(C)C=C(C)C(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)=C1C INCHI=InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3 INCHIAUX=ZOGDSYNXUXQGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939484 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939484 SCANS=5703 43.0177 3090.219971 52.917801 15020.480469 52.9193 12105.669922 55.054001 4382.049805 67.017502 10506.040039 67.053802 4397.529785 68.049103 18700.160156 72.043999 58608.269531 82.064796 11124.540039 94.064796 4407.77002 96.043999 56470.878906 98.059601 41125.820312 110.059799 4468.77002 138.054306 4438.220215 154.663895 3414.040039 154.677002 2077.570068 171.079895 5038.609863 END IONS BEGIN IONS TITLE=CCMSLIB00013939485 PEPMASS=400.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Butroxydim_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=O)C1=C(C)C=C(C)C(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)=C1C INCHI=InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3 INCHIAUX=ZOGDSYNXUXQGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939485 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939485 SCANS=5704 43.017601 10231.219727 44.049301 6125.25 52.9174 10942.969727 52.918598 11966.519531 52.919899 6266.950195 55.054001 7713.060059 56.049198 4709.700195 67.0177 6322.399902 67.053902 3208.290039 68.049103 21019.310547 72.043999 44148.75 82.064598 2642.370117 96.043999 27175.640625 98.0597 28197.919922 171.079193 2746.340088 END IONS BEGIN IONS TITLE=CCMSLIB00013939486 PEPMASS=400.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Butroxydim_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=O)C1=C(C)C=C(C)C(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)=C1C INCHI=InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3 INCHIAUX=ZOGDSYNXUXQGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939486 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939486 SCANS=5705 67.017502 7573.350098 68.049202 12398.160156 72.043999 36887.128906 82.064796 4636.529785 96.043999 51613.429688 98.059601 28992.490234 110.0597 7382.77002 122.059601 6815.009766 138.054596 39037.171875 147.666595 16422.240234 147.675598 26715.980469 147.682602 10986.679688 147.687607 41751.339844 147.696793 23760.130859 147.700607 3933.070068 147.704407 6317.879883 147.708801 16694.009766 312.159302 9109.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013939487 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trietazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(Cl)=NC(=N1)N(CC)CC INCHI=InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14) INCHIAUX=HFBWPRKWDIRYNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939487 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939487 SCANS=5706 52.917099 3139.929932 52.917599 4708.919922 52.918201 4180.27002 52.918701 6431.509766 52.919399 4114.319824 52.920101 3429.439941 99.091301 5116.47998 132.031998 8414.75 140.016205 21597.759766 182.026794 7946.540039 198.148605 13713.80957 202.085098 21078.689453 230.0802 6802.290039 230.116699 1622831.875 231.1194 1450.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013939488 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trietazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(Cl)=NC(=N1)N(CC)CC INCHI=InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14) INCHIAUX=HFBWPRKWDIRYNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939488 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939488 SCANS=5707 43.0289 4542.939941 71.060097 30284.449219 90.0103 5980.580078 96.055298 20215.029297 99.0914 201029.765625 104.000702 39126.351562 124.077499 1510.189941 124.086601 66355.546875 132.031998 223922.15625 140.016098 35753.691406 160.062897 2723.820068 166.108398 10695.990234 174.053894 20076.919922 194.139694 28781.960938 202.085297 275811.25 230.116592 772135.875 END IONS BEGIN IONS TITLE=CCMSLIB00013939489 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trietazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(Cl)=NC(=N1)N(CC)CC INCHI=InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14) INCHIAUX=HFBWPRKWDIRYNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939489 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939489 SCANS=5708 43.028801 69141.3125 52.918098 10082.290039 52.9193 10804.360352 61.978901 11771.299805 68.023903 32193.5 71.059898 187140.15625 90.010002 16334.709961 96.055199 94089.023438 99.091202 397744.34375 104.000504 187383.65625 124.086502 134186.78125 132.031906 226979.234375 140.016098 25290.880859 166.1082 16314.370117 174.053802 41981.601562 194.139694 16186.980469 202.085297 124342.726562 230.116592 77790.773438 END IONS BEGIN IONS TITLE=CCMSLIB00013939490 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trietazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(Cl)=NC(=N1)N(CC)CC INCHI=InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14) INCHIAUX=HFBWPRKWDIRYNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939490 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939490 SCANS=5709 43.028801 206403.3125 52.917999 14489.820312 52.919399 8141.0 61.978802 42807.121094 68.023903 108920.179688 71.059898 222817.921875 79.005302 8565.629883 90.010002 8304.55957 96.044098 8979.830078 96.055199 94452.046875 99.091202 182363.3125 104.000504 193599.453125 124.086502 48018.75 132.031906 57673.359375 140.016098 4067.459961 146.022293 5009.5 174.053696 10891.959961 202.0849 9267.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013939491 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trietazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(Cl)=NC(=N1)N(CC)CC INCHI=InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14) INCHIAUX=HFBWPRKWDIRYNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939491 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939491 SCANS=5710 43.028801 303850.5625 43.030998 10256.669922 43.032001 3697.01001 52.918098 17073.740234 52.9198 7652.660156 55.054199 1756.77002 61.978802 77252.632812 68.023903 156232.765625 71.059898 121399.8125 71.064697 1546.209961 79.005402 7583.660156 90.010101 1512.77002 96.044197 13002.839844 96.055199 38301.550781 99.091202 37646.058594 104.000603 109342.476562 124.086502 5372.040039 132.031906 8324.780273 END IONS BEGIN IONS TITLE=CCMSLIB00013939492 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trietazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(Cl)=NC(=N1)N(CC)CC INCHI=InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14) INCHIAUX=HFBWPRKWDIRYNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939492 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939492 SCANS=5711 43.028801 325536.09375 43.030998 12560.679688 43.032001 5613.649902 52.917999 18097.599609 52.9198 8527.530273 61.978802 105005.851562 68.023903 148533.15625 71.059898 44341.101562 96.055099 8236.349609 99.0914 5894.339844 104.000603 42711.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013939493 PEPMASS=230.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trietazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(Cl)=NC(=N1)N(CC)CC INCHI=InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14) INCHIAUX=HFBWPRKWDIRYNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939493 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939493 SCANS=5712 43.028801 206748.453125 61.978802 82530.820312 68.023903 101423.289062 71.059998 91462.140625 79.005302 3180.810059 96.055199 42338.820312 99.091202 88791.171875 104.000504 87194.296875 124.086502 23166.910156 132.031906 36388.839844 147.662003 5283.120117 147.667007 4803.680176 147.671402 15886.620117 147.676605 7879.959961 147.682205 27012.859375 147.687698 14340.889648 147.691605 24509.900391 147.697006 7511.200195 147.702698 19330.779297 147.708603 4404.879883 147.712601 8740.879883 174.053497 6575.830078 202.085007 10415.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939494 PEPMASS=240.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picloram_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) INCHIAUX=NQQVFXUMIDALNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939494 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939494 SCANS=5713 52.9175 9405.05957 52.918301 3040.159912 52.918999 3489.560059 52.9198 6440.660156 212.938095 33030.25 240.933304 579261.125 241.1026 2969.060059 END IONS BEGIN IONS TITLE=CCMSLIB00013939495 PEPMASS=240.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picloram_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) INCHIAUX=NQQVFXUMIDALNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939495 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939495 SCANS=5714 52.919102 1578.26001 167.916794 9419.179688 194.927704 13812.25 194.971893 6197.899902 212.938293 416693.03125 212.960602 1650.430054 222.923492 2597.47998 240.933304 200777.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013939496 PEPMASS=240.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picloram_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) INCHIAUX=NQQVFXUMIDALNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939496 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939496 SCANS=5715 52.917801 9833.389648 52.918301 1704.609985 52.9188 9625.480469 131.939896 2345.449951 133.955505 1827.119995 140.905899 25831.539062 158.951508 1650.030029 159.958893 56027.390625 167.916794 162770.09375 194.927704 72507.15625 194.971802 6810.740234 212.9384 373688.34375 240.933701 8408.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013939497 PEPMASS=240.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picloram_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) INCHIAUX=NQQVFXUMIDALNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939497 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939497 SCANS=5716 52.9174 8155.899902 52.918098 3260.050049 52.919102 7335.939941 52.919899 5168.669922 82.944801 3812.610107 106.944801 9334.209961 131.940002 17336.919922 133.955505 5569.759766 140.905807 185878.6875 158.951294 3577.5 159.958801 153393.453125 167.916702 276122.09375 194.927795 40534.359375 212.9384 79595.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013939498 PEPMASS=240.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picloram_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) INCHIAUX=NQQVFXUMIDALNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939498 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939498 SCANS=5717 82.944603 18834.970703 106.944603 20552.210938 107.939796 16593.849609 124.989799 11833.410156 131.939896 35244.488281 140.905594 325430.875 159.958694 161443.015625 167.916595 152573.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013939499 PEPMASS=240.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Picloram_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) INCHIAUX=NQQVFXUMIDALNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939499 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939499 SCANS=5718 52.917599 7849.859863 52.9184 11580.530273 52.919899 3687.159912 64.017799 2515.52002 72.983498 2810.649902 73.979202 1968.349976 82.944504 38829.011719 97.978798 24080.300781 98.986702 18871.210938 105.936897 4134.379883 106.944603 20004.759766 107.939796 41518.78125 116.905602 18250.550781 124.989601 31790.160156 131.939896 41345.660156 132.947601 7145.290039 133.955505 1989.880005 140.905594 348544.78125 159.958603 83957.8125 167.916504 53750.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013939500 PEPMASS=240.933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Picloram_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl INCHI=InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13) INCHIAUX=NQQVFXUMIDALNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939500 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939500 SCANS=5719 71.9757 5330.870117 82.944603 20602.070312 85.978798 5749.939941 90.020699 8862.480469 96.9711 11238.169922 97.978798 23433.660156 98.986702 10129.700195 105.936798 40368.761719 106.944603 11947.889648 107.939697 18357.339844 116.905502 5700.029785 124.989899 9871.110352 131.939804 20503.490234 140.905594 181217.953125 147.668396 15758.459961 147.677994 21331.759766 147.688095 41436.851562 147.695694 12255.919922 147.701508 15864.740234 147.708496 9864.129883 159.958603 69949.820312 167.916504 113905.960938 194.927505 16974.630859 212.938095 72712.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013939501 PEPMASS=289.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamethabenz-methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C INCHI=InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20) INCHIAUX=FFCCBBNQPIMUJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939501 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939501 SCANS=5720 40.0392 114.290001 40.181801 120.68 40.193298 111.68 40.252201 111.830002 40.320702 116.980003 40.349201 105.790001 40.438499 130.809998 40.526501 106.769997 40.6399 125.169998 40.811298 135.100006 40.906799 112.940002 40.945801 117.93 41.128399 113.970001 41.375401 1350.719971 41.453499 730.77002 41.509899 227.809998 41.660999 116.230003 41.932899 895.419983 42.0457 115.910004 42.202801 120.349998 42.4781 110.139999 42.5448 119.0 42.733299 134.729996 42.774399 113.190002 42.8311 117.519997 42.921902 115.459999 43.368301 260.320007 43.389801 106.730003 43.420898 129.970001 43.426102 808.909973 43.673599 115.809998 43.836498 1329.709961 43.844501 125.489998 44.016499 108.199997 44.113998 501.160004 44.228001 1317.849976 44.325802 119.230003 44.384399 125.050003 44.3895 114.160004 44.3979 128.240005 44.629501 129.229996 44.720001 139.630005 44.972599 1506.51001 45.132401 110.150002 45.319401 122.089996 45.322399 121.050003 45.4963 123.330002 45.570801 464.589996 45.620499 161.080002 45.650902 108.809998 45.679699 112.489998 45.8456 735.859985 45.909698 108.080002 45.913101 135.630005 45.9193 124.349998 46.102901 134.449997 46.3657 108.080002 46.394501 114.489998 46.5741 123.519997 46.662701 123.309998 46.693501 111.720001 46.9216 104.169998 46.946999 1446.079956 47.285198 114.610001 47.346802 113.459999 47.421101 140.899994 47.468102 129.460007 47.521099 246.339996 47.535999 128.949997 47.632198 122.589996 47.828602 138.470001 47.9062 107.010002 48.131302 107.550003 48.262901 116.019997 48.282299 139.600006 48.4473 118.900002 48.563499 119.230003 48.806301 137.119995 48.991402 113.760002 49.025101 120.099998 49.1991 104.629997 49.617298 150.440002 49.841301 138.720001 50.1045 117.169998 50.4375 119.660004 50.661701 113.129997 50.714001 119.720001 50.717098 164.770004 50.788799 122.970001 50.833599 433.75 50.855801 120.139999 50.935398 122.18 50.960701 137.289993 50.981098 120.309998 51.052601 129.289993 51.134102 142.889999 51.4842 1631.48999 51.489101 991.73999 51.543701 147.199997 51.620201 128.199997 51.6894 444.51001 51.869499 127.720001 51.9636 120.800003 52.0079 162.020004 52.092602 116.730003 52.171001 121.199997 52.323399 109.800003 52.396301 118.029999 52.4389 132.279999 52.606602 475.329987 52.7061 114.849998 52.746601 128.429993 52.876202 113.690002 52.8778 110.889999 52.880299 111.849998 52.9165 141.669998 52.917198 6236.830078 52.917801 9698.959961 52.918598 11795.269531 52.9193 6742.299805 52.920101 4748.569824 52.9216 1376.160034 52.9422 1092.01001 53.351799 172.070007 53.359402 440.339996 53.794201 128.759995 53.817799 137.970001 53.9016 127.470001 54.1469 332.089996 54.191002 141.679993 54.246601 116.419998 54.870998 849.02002 54.931301 128.270004 55.092201 939.190002 55.1717 107.43 55.366699 122.800003 55.420799 133.220001 55.502701 988.419983 55.554401 136.990005 56.046101 128.889999 56.0923 867.5 56.326099 127.349998 56.3442 125.559998 56.632301 134.630005 56.6408 137.979996 56.7384 113.199997 56.8582 118.860001 56.984699 119.949997 57.305401 118.07 57.960201 199.970001 58.062302 131.139999 58.064899 51670.5 58.1987 472.029999 58.382198 115.760002 58.458199 545.960022 58.486 113.75 58.591099 142.270004 58.911701 121.860001 59.1544 125.0 59.161201 115.339996 59.306599 1569.469971 59.385101 1149.550049 59.6558 128.850006 59.853199 339.51001 59.871201 125.379997 59.929401 110.510002 60.014198 109.669998 60.074799 124.190002 60.348 113.779999 60.575298 131.910004 60.6077 427.869995 60.6791 132.940002 60.732101 133.850006 60.7416 129.119995 61.0294 778.440002 61.068901 115.650002 61.127201 118.620003 61.138199 124.099998 61.298401 1740.680054 61.318699 139.660004 61.327999 158.509995 61.335602 805.880005 61.585602 1267.609985 61.609501 121.93 61.697899 1304.579956 61.8479 115.269997 62.2826 2043.040039 62.332298 103.75 62.4925 1627.52002 62.838902 130.389999 63.2076 127.690002 63.537601 111.43 63.552299 107.940002 63.841099 126.279999 63.884899 111.919998 64.1213 108.900002 64.1661 137.059998 64.217796 124.639999 64.6745 141.100006 64.733803 113.379997 64.910797 128.779999 64.947998 118.190002 65.507896 117.529999 65.763199 120.739998 65.954002 145.869995 66.118202 126.940002 66.177696 135.740005 66.625603 121.300003 67.037201 124.120003 67.325401 106.599998 67.343002 151.690002 67.4282 130.789993 67.496002 1762.410034 68.276199 111.93 68.332397 117.300003 68.681396 1312.170044 68.851799 122.790001 69.069801 4831.129883 69.211998 111.029999 69.537003 112.650002 70.422897 113.169998 70.858398 122.370003 70.941299 138.979996 71.085403 9181.259766 71.110603 121.93 71.202103 135.589996 71.351501 114.690002 71.4403 147.320007 71.445503 118.639999 72.800797 115.089996 72.915802 112.860001 73.106796 112.419998 73.207603 135.610001 73.764297 133.869995 74.229797 107.190002 74.3004 122.089996 74.841904 150.029999 75.532799 117.089996 76.293503 112.730003 76.398804 1314.910034 76.467697 111.089996 76.668602 130.149994 76.865097 135.270004 77.187302 256.640015 77.417801 134.330002 78.092003 149.440002 78.224503 130.309998 78.276497 1426.219971 78.693802 113.599998 78.7034 142.440002 78.7472 118.790001 78.9916 1465.150024 79.2127 114.5 79.341797 118.239998 79.705101 110.610001 80.052299 112.260002 80.553596 328.25 80.651901 126.120003 81.225601 104.860001 81.427696 139.070007 81.512299 131.720001 81.709503 124.080002 81.775398 122.970001 81.865402 131.139999 82.322998 452.390015 82.772202 121.400002 83.0327 123.339996 83.155502 133.139999 83.2826 111.190002 83.548401 113.949997 83.654198 1996.569946 84.545303 129.669998 84.6306 113.470001 84.654999 126.129997 84.929703 125.75 85.074799 129.529999 85.2519 115.300003 85.3423 130.429993 85.465401 122.620003 85.9151 134.100006 86.091003 175.630005 86.096199 630382.375 86.102402 3271.820068 86.281601 124.870003 87.3601 128.529999 88.407799 117.300003 89.123497 174.399994 89.319199 129.710007 89.857399 122.43 89.945702 139.729996 90.151497 108.839996 90.210403 140.360001 90.795403 119.360001 90.969597 113.5 90.976402 10647.139648 91.991699 130.139999 92.174103 137.860001 92.290001 121.129997 92.390999 115.459999 92.905098 120.650002 93.487 117.459999 94.822197 120.040001 94.917801 1035.189941 95.077202 120.110001 95.203102 121.279999 95.680496 142.600006 95.795303 114.330002 95.905197 128.550003 95.918297 144.990005 96.084801 119.330002 96.086197 136.619995 96.088997 129.539993 96.259003 118.150002 97.064697 20478.070312 97.275299 125.68 97.552902 1745.349976 98.074303 130.520004 98.187103 436.640015 98.354698 134.940002 98.863197 2090.949951 99.238297 125.419998 99.265297 136.25 99.270897 124.589996 99.311302 317.890015 99.385002 303.23999 99.551003 117.709999 99.726097 115.5 99.834396 113.040001 100.447701 119.879997 100.491798 127.360001 100.695198 156.039993 102.2864 143.610001 102.395203 139.850006 102.516602 125.669998 102.893402 118.190002 103.484497 137.220001 103.5205 1076.329956 104.298599 118.32 104.588699 142.779999 104.950996 130.0 105.3311 125.809998 105.422096 153.830002 105.929703 126.400002 106.554802 116.989998 106.674202 119.870003 106.741501 121.43 106.899002 125.889999 106.919701 122.519997 107.095001 113.900002 107.171501 123.769997 107.834198 135.529999 110.5783 336.910004 110.871002 118.290001 111.271202 140.050003 111.512802 2153.75 111.550102 134.449997 111.699303 361.890015 111.850403 143.199997 112.244003 143.860001 112.435898 137.460007 113.060204 127.330002 113.328102 118.400002 113.621696 125.589996 114.083603 139.699997 114.091103 180574.8125 114.100197 460.329987 114.7967 124.860001 115.295303 114.220001 115.427002 125.150002 116.2435 128.179993 118.083199 1784.390015 118.697304 125.620003 119.669701 142.899994 120.074898 121.099998 120.579102 119.099998 121.271301 133.899994 121.419197 127.75 121.471397 121.330002 121.835503 797.700012 122.163902 125.279999 122.348503 1800.170044 123.047798 126.410004 123.202301 138.570007 123.338501 124.800003 124.873497 118.169998 125.269798 126.559998 125.398499 114.519997 127.645203 2128.449951 128.7901 146.330002 128.949005 126.540001 129.553101 137.399994 130.393494 117.779999 130.667099 133.809998 130.687897 133.300003 131.014404 157.210007 131.505493 111.980003 131.611206 141.729996 132.133499 138.960007 132.151001 138.479996 132.895905 112.800003 132.908997 123.599998 134.350601 126.910004 134.622696 1914.030029 135.868195 125.669998 136.068802 125.220001 136.335693 125.5 136.763794 127.800003 137.058395 127.790001 137.661896 2091.090088 138.244598 131.479996 138.481506 146.639999 139.325607 118.690002 139.829498 149.199997 140.407898 120.150002 141.576004 118.07 142.017105 127.279999 142.051697 162.059998 142.093506 132.289993 142.705795 136.270004 143.196503 114.290001 143.2005 125.540001 143.563599 128.649994 143.787292 128.570007 143.987305 134.809998 144.045593 30610.560547 144.449799 127.660004 145.182297 124.730003 145.227005 120.089996 145.627899 133.490005 145.669998 126.519997 146.141098 135.5 146.539093 240.059998 148.207794 1892.780029 149.616302 538.109985 149.848495 123.730003 150.181702 149.320007 150.689301 132.699997 150.939102 156.75 150.980392 129.550003 151.707794 122.160004 153.180603 123.949997 154.358093 123.510002 154.663895 1394.589966 154.677704 1338.949951 157.009293 954.580017 157.638794 115.209999 158.7043 124.360001 158.964294 446.790009 159.939606 203.020004 160.075699 16951.970703 161.070908 56664.328125 165.257507 161.320007 167.304306 125.900002 168.505402 131.309998 169.204803 152.029999 170.556107 114.150002 171.386398 122.150002 174.118393 138.080002 175.477295 127.800003 176.070496 99196.648438 176.562393 150.470001 178.143402 112.389999 178.232697 119.940002 179.042603 123.699997 179.177094 124.82 179.832993 135.550003 181.581207 134.880005 182.862305 140.419998 183.468597 122.07 185.443207 114.489998 185.575699 129.179993 185.768707 829.280029 186.660507 129.979996 187.358704 119.669998 187.470703 136.320007 188.106995 816.099976 188.538696 143.029999 188.990997 114.910004 189.139099 127.449997 189.302307 142.880005 190.5466 130.029999 191.067001 136.490005 191.916702 134.220001 191.923203 130.940002 193.503098 125.540001 195.472 166.0 196.501099 123.650002 196.988907 133.190002 199.846603 1719.22998 199.944397 133.679993 200.296295 123.290001 200.348907 284.149994 200.468002 127.949997 201.390503 175.490005 202.503601 130.779999 202.568207 125.330002 203.291901 839.72998 206.361099 1671.660034 207.329102 830.080017 207.573593 136.270004 208.8405 1560.290039 209.063202 133.570007 209.401794 479.350006 209.780899 129.580002 211.018906 118.239998 212.417801 163.740005 212.927399 124.860001 213.007095 296.070007 213.522995 128.059998 214.110992 129.630005 214.329697 120.5 215.081604 53454.328125 215.266403 134.059998 215.773102 129.460007 216.515396 165.020004 216.892807 118.300003 217.600998 125.57 218.797806 141.580002 219.313797 125.709999 220.518402 152.369995 220.624802 124.480003 220.934296 4294.509766 221.250305 132.190002 221.897095 125.370003 222.924805 143.169998 224.698395 122.080002 225.346497 480.309998 225.838303 134.380005 227.536102 130.279999 229.133499 476061.78125 230.141602 2102.320068 233.323502 130.929993 233.628006 607.150024 234.011703 147.229996 234.277603 134.699997 234.961304 133.380005 238.145493 190.550003 239.159302 190.410004 243.068405 149.440002 244.132004 17467.509766 244.528 156.679993 244.829803 212.389999 246.099396 2135.899902 247.107697 136903.5 251.096695 133.490005 251.826294 145.220001 252.893402 140.720001 255.093201 136.919998 256.117096 150.589996 256.261688 140.429993 256.848999 1053.319946 257.128387 1231973.0 258.131592 402.190002 258.199585 651.26001 258.957489 145.100006 260.447998 128.619995 260.698395 141.029999 261.15979 317135.34375 261.192993 547.169983 261.521088 138.839996 262.268402 122.370003 263.428894 140.830002 266.779999 125.57 267.123413 128.509995 268.752197 124.309998 271.215088 124.089996 274.133606 525.52002 275.746002 137.0 279.095398 128.330002 287.914001 2214.129883 287.943604 20770.330078 288.404785 167.380005 289.119598 89.559998 289.154602 13181483.0 290.157806 124601.40625 290.373993 21785.679688 290.646301 142.610001 293.473114 139.809998 END IONS BEGIN IONS TITLE=CCMSLIB00013939502 PEPMASS=289.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamethabenz-methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C INCHI=InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20) INCHIAUX=FFCCBBNQPIMUJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939502 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939502 SCANS=5721 41.038601 15964.410156 42.033798 3146.719971 43.054199 16526.939453 52.918098 9770.419922 52.919701 3613.290039 58.064999 299926.15625 69.069801 161707.265625 70.065102 37539.070312 71.072998 6821.040039 71.085403 141796.703125 72.080704 8391.530273 84.080803 3081.550049 85.8992 5842.930176 86.096397 3506432.5 86.105202 5079.290039 86.294403 5815.700195 87.099701 10356.009766 90.976303 12073.269531 97.064796 293457.5625 114.091301 308911.5625 144.044495 355717.96875 146.060104 7060.689941 160.060196 1632.089966 160.075806 376411.84375 161.070999 1050206.75 162.074707 3973.860107 176.070694 874133.25 177.074402 2833.540039 187.050507 8981.719727 187.086807 8853.94043 188.107193 94109.976562 193.097305 4844.990234 212.107193 12427.879883 214.074005 15823.110352 215.081696 592805.625 216.0849 2962.75 228.277802 2610.72998 229.133698 2199334.25 229.994095 2805.449951 230.136993 17286.660156 244.133499 96982.523438 246.100098 11158.370117 247.108002 194765.15625 257.128693 913178.375 258.131805 7591.819824 261.127808 1542.790039 261.160004 269663.03125 289.154907 880712.6875 290.158386 8069.859863 END IONS BEGIN IONS TITLE=CCMSLIB00013939503 PEPMASS=289.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamethabenz-methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C INCHI=InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20) INCHIAUX=FFCCBBNQPIMUJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939503 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939503 SCANS=5722 41.038502 102653.296875 43.054199 54757.519531 58.064999 227824.90625 69.069801 701810.125 70.065002 131360.90625 71.085403 157995.6875 86.096397 3229112.0 97.064796 235342.265625 114.091301 58117.308594 117.057404 46576.21875 144.044495 2462865.0 146.060104 128564.3125 160.075897 794000.5625 161.071106 2211911.0 176.070694 659018.875 187.086807 83224.320312 188.107193 208109.84375 215.081802 820622.9375 229.133804 545826.125 257.128815 41344.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013939504 PEPMASS=289.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamethabenz-methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C INCHI=InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20) INCHIAUX=FFCCBBNQPIMUJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939504 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939504 SCANS=5723 41.038399 226125.859375 41.040401 6329.299805 42.033699 17471.880859 43.0541 70502.757812 44.013 8867.959961 44.049301 12605.900391 52.918499 5177.399902 52.9193 6388.200195 56.049301 16957.089844 58.064899 151572.296875 67.054001 21436.779297 69.069702 1028620.8125 69.073997 20083.259766 69.076103 14123.629883 70.064903 112225.242188 71.072701 91730.140625 71.085297 63224.761719 72.080597 11126.089844 84.080704 7581.180176 86.096199 1951092.0 89.038597 39248.710938 91.0541 7702.640137 97.064598 61636.589844 105.07 5160.109863 114.091202 9249.540039 115.054199 8323.410156 116.049301 285162.3125 117.057098 194154.703125 117.069504 29243.560547 118.065002 60441.25 119.049103 6750.370117 134.059998 35953.878906 142.065002 17745.550781 143.049103 21748.0 143.060593 6439.950195 143.085602 8879.80957 143.617493 12754.200195 144.044296 4973621.5 144.473206 12337.05957 145.049896 32391.009766 145.101105 15134.669922 146.059906 443069.34375 147.667999 6113.649902 147.687103 10676.549805 160.075699 572370.8125 161.070908 1157639.0 162.054901 19011.839844 170.096497 9745.179688 173.083603 12088.580078 176.070602 111870.976562 186.078598 6339.089844 187.086594 106273.4375 188.106995 94954.25 215.081696 326826.9375 229.133804 28025.630859 END IONS BEGIN IONS TITLE=CCMSLIB00013939505 PEPMASS=289.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamethabenz-methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C INCHI=InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20) INCHIAUX=FFCCBBNQPIMUJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939505 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939505 SCANS=5724 41.0383 443808.0625 41.040401 19721.060547 41.041401 9254.5 42.0336 40284.910156 43.054001 88491.039062 44.012901 20477.539062 44.049198 27041.039062 52.9188 12445.839844 56.049198 53142.660156 58.0648 148314.875 63.0229 9211.099609 67.053902 37562.261719 69.069603 1220905.625 69.073997 26248.230469 69.076202 14450.450195 70.064796 126625.773438 71.072601 266034.125 71.085197 22465.630859 86.0961 1294303.875 89.0383 520575.59375 90.046204 12890.219727 91.054001 81327.859375 97.064598 14586.240234 105.069801 23293.109375 106.065002 9179.870117 115.0541 63369.761719 116.049301 2235373.0 117.057098 465712.4375 117.069603 63971.789062 118.065002 272418.46875 119.049202 17286.460938 128.062103 13226.339844 130.065201 10222.580078 130.077606 10468.480469 134.059998 185298.484375 142.065308 58181.328125 143.049194 69291.546875 143.060806 20859.0 143.085495 10273.400391 143.617599 13020.830078 144.044403 6438364.5 144.055405 338420.1875 144.473495 14336.230469 145.048401 32191.859375 146.059998 618234.125 160.075806 356687.03125 161.071106 352278.125 162.055099 37482.011719 173.083603 22818.300781 176.070999 14864.799805 187.086899 34674.800781 188.107407 24223.160156 215.082001 61050.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013939506 PEPMASS=289.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamethabenz-methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C INCHI=InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20) INCHIAUX=FFCCBBNQPIMUJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939506 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939506 SCANS=5725 41.0383 519105.28125 42.0336 66821.40625 43.054001 68733.773438 56.049198 119122.5 58.0648 119804.890625 69.069504 814699.5625 70.064796 179263.703125 71.072601 394764.03125 86.0961 526432.625 89.0382 2343726.5 90.046097 80008.023438 91.053902 293764.09375 115.054001 149390.90625 116.049202 4483719.0 117.0569 606772.875 118.064796 383397.65625 134.059799 256435.15625 142.064896 55743.75 143.048904 61089.828125 144.044205 3621480.75 144.055801 370572.5625 146.059799 329892.125 160.075394 114061.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013939507 PEPMASS=289.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Imazamethabenz-methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C INCHI=InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20) INCHIAUX=FFCCBBNQPIMUJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939507 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939507 SCANS=5726 56.049301 110740.726562 58.064999 160341.703125 63.0228 316233.71875 65.038399 129916.117188 69.069702 878005.4375 70.065002 249260.78125 71.0728 218040.921875 71.085403 71152.328125 86.096298 1869369.75 89.038399 2759577.25 90.033699 126264.65625 90.046303 150690.9375 91.0541 225291.265625 97.064697 92361.117188 115.054199 73191.257812 116.0494 1871782.25 117.057198 355048.0625 118.065102 169999.671875 134.059998 104624.03125 144.044403 4379519.0 144.055405 205322.390625 146.059998 354969.25 160.075699 557439.4375 161.070999 1284316.25 176.070694 251865.5625 187.0867 81100.890625 188.107101 121670.007812 215.081696 502219.03125 229.133698 166809.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013939508 PEPMASS=309.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)17-10-6-8-11(9-7-10)19(3,13)14/h6-9H,4-5H2,1-3H3 INCHIAUX=KUBUBYBFFRVFHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939508 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939508 SCANS=5727 40.887901 936.159973 41.8857 1190.359985 42.939201 1370.530029 44.631599 942.659973 46.178799 1298.98999 47.409199 1067.73999 47.860298 1151.310059 49.464298 1104.829956 52.917198 13523.990234 52.9179 6566.930176 52.9188 9335.650391 52.9198 15598.830078 53.640999 1126.859985 59.048901 4279.120117 66.178299 1183.290039 74.071297 764.469971 78.985497 3525.929932 87.051903 1558.47998 89.115501 1389.5 94.042397 1496.75 95.302597 1483.359985 100.0821 1088.359985 101.795799 1262.130005 108.240997 1105.880005 110.785698 1189.319946 117.054199 14609.570312 118.528999 1126.579956 123.942299 1371.920044 133.749207 1027.119995 140.7388 1237.050049 151.962006 1461.859985 154.6633 837.099976 173.027496 3341.889893 174.008804 17044.039062 175.015503 406654.28125 177.721207 1566.300049 184.801697 1215.160034 185.8965 1510.829956 189.030899 10130.669922 192.021698 1293.130005 193.025803 2504.320068 202.040207 4670.259766 203.046799 128383.648438 211.256104 772.77002 217.061798 1583.369995 231.078094 3575.939941 251.998001 8202.860352 252.993103 7229974.0 253.996002 55906.078125 271.003693 1510038.5 272.006805 8469.120117 279.860291 3225.550049 281.024414 2103006.0 282.02829 13550.450195 285.019501 260315.859375 288.873596 1231.390015 288.977203 812.530029 289.015015 20376.820312 299.034912 37094.648438 306.740112 1517.699951 309.055786 543076.25 309.097412 1327.0 309.130707 2128.939941 309.168213 1867.650024 313.05069 21347.830078 315.029907 16528.720703 END IONS BEGIN IONS TITLE=CCMSLIB00013939509 PEPMASS=309.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)17-10-6-8-11(9-7-10)19(3,13)14/h6-9H,4-5H2,1-3H3 INCHIAUX=KUBUBYBFFRVFHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939509 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939509 SCANS=5728 78.984596 183251.625 173.026703 99293.710938 174.007706 144324.609375 175.015305 5326086.0 189.031006 245084.015625 203.046707 123737.53125 252.992996 3766957.5 271.003815 143847.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013939510 PEPMASS=309.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)17-10-6-8-11(9-7-10)19(3,13)14/h6-9H,4-5H2,1-3H3 INCHIAUX=KUBUBYBFFRVFHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939510 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939510 SCANS=5729 51.023201 6117.790039 52.917099 4459.089844 52.9179 7710.620117 52.918701 6224.330078 52.919399 7992.689941 59.048801 12645.769531 65.038597 12409.910156 77.038696 172649.125 78.046402 5616.069824 78.984703 915415.6875 79.0541 12671.919922 91.0541 66816.75 94.041298 369172.71875 95.049103 478028.90625 98.984299 10908.110352 104.061996 22162.470703 105.044701 109053.382812 105.069901 27086.509766 107.049202 8402.990234 109.010597 6787.879883 109.028503 13839.280273 109.064796 18586.720703 112.999802 28672.810547 125.0056 9054.900391 143.025894 5337.930176 157.005005 40108.351562 159.020706 11785.25 171.020706 23285.099609 173.026993 171425.375 174.007904 520704.625 174.444 8114.97998 175.015594 7356802.0 175.589905 9631.820312 176.018799 35266.160156 183.022293 12892.099609 189.031204 377076.28125 193.026306 22087.710938 203.046906 28695.550781 204.972198 6451.140137 234.982605 4733.22998 252.993393 460238.375 271.004303 10707.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013939511 PEPMASS=309.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)17-10-6-8-11(9-7-10)19(3,13)14/h6-9H,4-5H2,1-3H3 INCHIAUX=KUBUBYBFFRVFHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939511 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939511 SCANS=5730 51.022701 42187.0 65.0383 62689.871094 66.046097 9190.839844 77.0383 740463.6875 78.046204 32246.339844 78.984497 1058519.375 79.053902 44098.148438 81.033203 17867.929688 91.053902 126978.921875 94.041 1345144.0 95.048798 2013916.75 98.983902 48248.089844 103.053902 15199.299805 104.061798 19463.849609 105.044502 505351.78125 105.069702 22653.669922 106.041199 11720.799805 107.048897 26326.599609 109.010399 24762.279297 109.028099 45403.109375 109.064499 19012.300781 110.036003 13700.650391 112.999603 70307.289062 125.005402 10068.589844 129.009903 14980.089844 143.025406 11567.259766 157.004807 151165.65625 159.020401 28674.199219 171.020493 18701.080078 173.026703 85764.25 174.007599 303422.84375 175.015396 3537462.75 176.018707 18096.609375 183.022095 10928.5 189.031006 109289.3125 252.993195 30477.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013939512 PEPMASS=309.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)17-10-6-8-11(9-7-10)19(3,13)14/h6-9H,4-5H2,1-3H3 INCHIAUX=KUBUBYBFFRVFHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939512 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939512 SCANS=5731 51.022598 147852.265625 65.0383 145018.265625 66.046097 53245.460938 77.0383 1185205.5 78.046097 67520.148438 78.984497 690759.25 79.053902 61334.851562 81.033203 63172.480469 91.053902 110853.828125 94.041 1924044.0 95.048798 2792520.75 98.983902 85940.742188 105.044502 743787.8125 107.048897 27856.130859 109.010399 28193.980469 109.028198 68491.546875 110.036003 29753.210938 112.999603 83386.773438 157.004898 124702.476562 174.007797 60062.191406 175.015594 816500.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013939513 PEPMASS=309.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fensulfothion oxon sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)17-10-6-8-11(9-7-10)19(3,13)14/h6-9H,4-5H2,1-3H3 INCHIAUX=KUBUBYBFFRVFHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939513 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939513 SCANS=5732 50.014801 40263.148438 51.022598 356617.25 65.0382 225639.4375 66.045998 191180.734375 75.022598 40987.898438 77.0382 1216643.625 78.045998 87754.4375 78.984497 342026.625 79.053902 44697.429688 81.033096 130255.742188 91.053902 66258.5 94.040901 1957654.0 95.048698 2458949.0 98.983803 124292.8125 105.044403 675341.5 109.028 60222.421875 112.999496 73302.601562 157.0047 45011.609375 175.015198 99745.773438 END IONS BEGIN IONS TITLE=CCMSLIB00013939514 PEPMASS=309.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fensulfothion oxon sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O INCHI=InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)17-10-6-8-11(9-7-10)19(3,13)14/h6-9H,4-5H2,1-3H3 INCHIAUX=KUBUBYBFFRVFHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939514 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939514 SCANS=5733 50.0149 54566.078125 51.022701 331352.4375 65.0383 175746.5 66.046097 197581.84375 75.022697 36300.761719 77.0383 623181.0 78.046204 46271.808594 78.984596 533636.125 81.033203 77643.71875 91.054001 67100.5625 94.0411 1135947.75 95.048897 1582447.125 98.984001 90841.8125 105.044601 442500.59375 112.999702 51745.039062 147.688004 35352.179688 157.004898 59765.71875 173.026901 59812.53125 174.007797 204548.875 175.015594 2636043.0 189.031296 116109.367188 252.993698 124553.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013939515 PEPMASS=229.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuthiuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C INCHI=InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) INCHIAUX=HBPDKDSFLXWOAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939515 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939515 SCANS=5734 40.235802 577.359985 43.992001 580.210022 51.707699 565.710022 52.916901 555.659973 52.9174 6765.180176 52.918098 7183.709961 52.918999 7922.330078 52.919498 4188.569824 52.919998 2906.51001 54.8694 533.98999 57.070301 3295.840088 58.8578 1205.390015 63.275398 513.330017 63.371601 660.849976 71.060402 545.080017 78.2005 524.390015 81.7192 1136.199951 89.016502 3830.540039 99.091599 8528.650391 104.129402 513.640015 115.383102 1209.079956 116.027603 17216.349609 124.322304 1174.890015 130.259003 540.880005 133.825394 1086.150024 134.556198 1337.280029 142.111694 528.450012 152.827499 663.570007 156.059296 1753.349976 157.067001 3874.709961 157.178299 1232.939941 171.082794 662.219971 171.532898 3255.540039 172.090103 3231389.25 172.650299 2792.699951 173.093399 2172.100098 182.800705 1120.52002 184.054092 1049.900024 201.069 560.719971 201.585205 604.22998 209.492493 1362.140015 219.066895 595.109985 228.256104 4588.279785 229.111694 5065093.0 229.136307 2822.02002 229.972305 4854.350098 230.114105 9732.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013939516 PEPMASS=229.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuthiuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C INCHI=InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) INCHIAUX=HBPDKDSFLXWOAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939516 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939516 SCANS=5735 57.044701 16763.650391 57.07 20312.160156 62.005699 30457.589844 69.069702 7058.169922 71.060204 3094.419922 74.005798 12568.459961 89.016602 146817.609375 99.091499 11470.259766 101.041901 3244.949951 116.027496 494331.5625 116.052696 12046.669922 140.016495 3328.26001 141.048004 13684.570312 156.059296 3014.97998 157.066803 103416.4375 171.529007 4734.319824 172.090195 5662981.5 172.654694 4342.290039 173.093002 6844.390137 229.111893 329123.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013939517 PEPMASS=229.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuthiuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C INCHI=InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) INCHIAUX=HBPDKDSFLXWOAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939517 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939517 SCANS=5736 43.028999 21588.75 57.044601 136654.328125 57.069698 147485.6875 59.9902 14071.959961 62.005699 239887.21875 69.069702 19450.029297 74.005699 169632.546875 88.0214 20146.220703 89.016602 479157.53125 101.041801 32718.119141 116.027603 1983392.125 116.052597 20209.380859 141.048004 38981.640625 142.043396 39000.449219 156.059097 20433.539062 157.066803 455483.15625 172.090302 2459577.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939518 PEPMASS=229.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuthiuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C INCHI=InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) INCHIAUX=HBPDKDSFLXWOAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939518 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939518 SCANS=5737 41.038399 30824.259766 42.0336 30255.810547 43.0289 77923.921875 44.049301 28309.539062 44.979198 4338.779785 46.994801 8391.620117 52.917702 9542.009766 52.918499 4207.47998 52.919399 6133.919922 55.054001 11750.379883 56.049301 11107.240234 57.044498 351078.46875 57.047798 7227.5 57.049301 4312.640137 57.069599 270644.3125 57.072899 5385.97998 58.0285 8884.040039 58.994801 27325.119141 59.990002 21241.050781 62.005699 442011.3125 62.009499 8833.19043 62.0112 4225.379883 65.0383 8791.94043 67.054001 9930.919922 69.069603 13797.55957 74.0056 510745.03125 75.0009 16707.949219 82.064903 10905.080078 83.0728 4721.180176 84.080597 11780.799805 84.985298 12142.94043 88.021301 34201.988281 89.016502 305637.875 99.0261 6186.549805 100.0214 4663.819824 101.041702 54973.691406 116.027496 1712370.0 124.0867 5554.560059 129.035294 16517.210938 141.048004 14837.320312 142.043198 178371.359375 156.058899 108289.851562 157.066696 368264.28125 172.090195 376188.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939519 PEPMASS=229.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuthiuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C INCHI=InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) INCHIAUX=HBPDKDSFLXWOAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939519 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939519 SCANS=5738 41.0383 51783.191406 42.0336 43149.359375 43.028801 126925.59375 44.049198 35790.308594 57.044399 546533.5 57.069599 263816.03125 58.994701 44682.691406 59.990002 29703.240234 62.0056 468864.5625 74.0056 693390.5 75.000801 26764.550781 88.021301 21562.5 89.016502 143544.1875 101.041702 31502.970703 116.027496 710012.875 142.043396 254047.15625 156.059097 178520.015625 157.066895 114774.132812 172.0905 28790.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013939520 PEPMASS=229.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tebuthiuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C INCHI=InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) INCHIAUX=HBPDKDSFLXWOAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939520 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939520 SCANS=5739 41.0383 60246.738281 42.0336 49495.808594 43.028801 132903.453125 44.049198 28745.410156 44.979099 19519.509766 46.994701 21358.490234 55.054001 16123.05957 57.044399 643221.1875 57.047798 24443.740234 57.0494 16092.839844 57.069599 185595.703125 58.0284 20855.560547 58.994701 56234.429688 59.990002 39782.921875 62.0056 432281.40625 67.053902 16692.230469 74.0056 681159.875 75.000801 23831.800781 84.985298 15363.620117 89.016502 94271.03125 100.021301 19005.660156 116.027496 204365.5625 142.043396 161212.96875 156.059097 129711.203125 157.066895 19096.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013939521 PEPMASS=229.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tebuthiuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C INCHI=InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) INCHIAUX=HBPDKDSFLXWOAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939521 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939521 SCANS=5740 43.0289 77235.109375 57.044498 405919.96875 57.069599 154331.515625 58.994701 54437.898438 59.990002 32375.099609 62.0056 328858.75 74.0056 476275.90625 89.016502 178374.28125 101.041702 24180.550781 116.027397 871895.1875 142.043198 110121.0625 156.058807 78088.84375 157.066696 185760.0625 172.090103 332525.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013939522 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethirimol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(N=C1C)N(C)C INCHI=InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15) INCHIAUX=CJHXCRMKMMBYJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939522 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939522 SCANS=5741 52.917099 4668.049805 52.917999 11001.459961 52.918499 3505.949951 52.9193 5348.540039 52.9198 4244.089844 71.060898 16148.269531 98.059799 1274.619995 121.028099 25349.820312 140.106796 35006.898438 150.1026 8846.530273 152.082703 6116.609863 165.102295 7549.970215 166.098404 3615.209961 167.106094 9479.669922 209.4086 9607.80957 210.111893 23707.699219 210.160095 9604528.0 210.916 10099.040039 211.162903 10490.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013939523 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethirimol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(N=C1C)N(C)C INCHI=InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15) INCHIAUX=CJHXCRMKMMBYJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939523 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939523 SCANS=5742 46.064999 48854.121094 70.065002 16545.509766 71.060303 240535.015625 98.059998 158206.8125 121.028099 25574.230469 138.078903 15629.459961 140.106995 800991.625 150.102707 167496.1875 151.123093 17335.490234 152.082001 46048.230469 154.097504 11965.269531 165.102402 208555.875 166.097702 39074.191406 167.105392 140146.65625 168.113297 13993.660156 208.144806 13723.370117 210.160202 4173626.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939524 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethirimol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(N=C1C)N(C)C INCHI=InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15) INCHIAUX=CJHXCRMKMMBYJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939524 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939524 SCANS=5743 46.065102 94419.398438 55.054199 60872.859375 70.065102 159824.796875 71.060303 1267609.5 81.069801 41681.640625 95.060402 43253.410156 95.085503 49176.078125 98.059998 783853.8125 107.072899 65320.648438 123.055298 32400.990234 124.063202 37515.21875 138.078903 104387.046875 140.106995 919654.5625 150.102707 237630.84375 152.081894 253789.1875 165.102402 296959.3125 166.097702 73997.867188 167.105392 224699.453125 210.160202 765337.125 END IONS BEGIN IONS TITLE=CCMSLIB00013939525 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethirimol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(N=C1C)N(C)C INCHI=InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15) INCHIAUX=CJHXCRMKMMBYJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939525 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939525 SCANS=5744 42.0336 51282.609375 44.049198 62384.769531 46.064899 67828.9375 52.917999 13850.580078 53.0383 34140.78125 55.017601 17908.880859 55.028801 29800.269531 55.054001 95627.40625 56.036598 25793.509766 67.053902 65853.546875 68.049202 19458.960938 69.008102 50609.328125 69.056999 48797.378906 70.064903 290990.25 71.060097 1846538.625 71.064697 37631.25 71.066902 19092.740234 79.053902 18652.099609 81.069603 27446.349609 82.064796 19786.419922 83.072701 25998.960938 93.069603 21336.980469 95.060097 87619.21875 95.085197 38321.5 96.044098 117942.359375 96.067902 12610.650391 98.059799 602252.375 107.072701 62469.839844 109.075798 48385.480469 110.059799 20982.679688 120.080597 13929.650391 123.055099 33505.078125 124.062897 63086.609375 124.086601 15472.660156 138.078598 92210.070312 140.106796 159484.140625 150.102493 84691.21875 152.081696 323533.09375 165.102203 58012.449219 166.097397 48862.050781 167.105194 54343.710938 210.160202 37429.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013939526 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethirimol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(N=C1C)N(C)C INCHI=InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15) INCHIAUX=CJHXCRMKMMBYJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939526 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939526 SCANS=5745 41.0383 15833.089844 42.0336 90571.609375 44.049198 96898.46875 46.064899 48218.480469 53.0383 62543.789062 54.0336 23123.080078 55.017601 50927.929688 55.028801 82104.359375 55.053902 85848.429688 56.036598 73017.039062 56.049198 12336.089844 57.044498 17312.380859 65.0383 21538.410156 67.053902 63646.761719 68.049202 41927.75 69.008102 56992.71875 69.056999 90090.148438 70.064903 234174.875 71.060097 1784511.25 71.064697 10873.860352 79.054001 15588.139648 80.049202 16096.349609 82.064903 32982.601562 83.072701 31231.669922 84.044197 10789.820312 91.054001 12741.990234 93.069702 11388.55957 95.048897 14871.490234 95.060204 78000.421875 95.085297 10532.080078 96.044197 157627.984375 96.068001 15479.129883 98.059799 205106.171875 107.0728 34333.871094 109.075897 39355.960938 110.059898 21920.439453 123.055199 36024.238281 124.063004 31626.849609 124.086899 27369.720703 138.078796 28496.650391 138.102707 12650.820312 140.106995 10603.44043 150.102707 14230.75 152.081894 152499.421875 166.097595 22771.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013939527 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethirimol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(N=C1C)N(C)C INCHI=InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15) INCHIAUX=CJHXCRMKMMBYJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939527 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939527 SCANS=5746 41.0383 26202.150391 42.0336 147693.8125 43.028801 9736.799805 44.049198 130429.5625 46.0648 36083.359375 52.9179 10326.790039 52.919201 11257.429688 53.0383 78923.796875 54.033501 32710.0 55.017502 66394.757812 55.028801 155479.28125 55.053902 61082.089844 56.036598 150375.8125 56.049099 13884.75 57.044399 26152.830078 65.0382 28489.820312 66.046097 14531.040039 67.053902 40442.890625 68.049103 69032.007812 69.008003 60924.300781 69.0569 87315.046875 70.064796 135951.296875 71.059998 1444422.875 71.064697 46807.449219 71.066902 35891.421875 79.053902 11783.129883 80.049103 22767.789062 82.064697 34218.0 83.072601 19460.689453 91.053902 10011.370117 95.048798 18156.470703 95.059998 52882.398438 96.043999 93408.90625 96.067802 9366.419922 98.059601 49604.390625 107.072601 14492.719727 109.075699 17786.699219 110.0597 12737.549805 123.054901 28005.939453 124.086502 22722.619141 138.102295 11160.30957 152.081497 35315.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013939528 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dimethirimol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC1=C(O)N=C(N=C1C)N(C)C INCHI=InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15) INCHIAUX=CJHXCRMKMMBYJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939528 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939528 SCANS=5747 41.038399 16972.390625 42.0336 132102.40625 44.049198 88865.90625 46.064899 41533.359375 53.0383 46862.558594 54.0336 25430.660156 55.017601 32563.990234 55.028801 194595.71875 55.054001 55835.570312 56.036598 127759.523438 57.044498 20422.240234 65.0383 15482.480469 67.054001 36800.921875 68.049202 45576.671875 69.008102 48792.570312 69.056999 45992.660156 70.064903 151079.0625 71.060097 1232569.25 80.049202 15764.959961 81.069702 12836.929688 82.064903 19964.119141 83.072701 14713.360352 95.060204 51787.101562 95.085297 17841.830078 96.044197 67963.492188 98.059799 282695.125 107.0728 30090.390625 109.075897 23326.5 123.055199 22684.720703 124.063004 25902.589844 138.078705 40552.898438 140.106995 108345.3125 147.669205 16702.189453 147.677994 20368.900391 147.685898 32466.970703 147.6931 23882.189453 147.702698 17775.359375 150.1026 46392.289062 152.081894 140184.75 165.102402 38196.511719 166.097702 24612.0 167.105499 34197.140625 210.1604 37360.371094 END IONS BEGIN IONS TITLE=CCMSLIB00013939529 PEPMASS=299.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinalphos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 INCHIAUX=JYQUHIFYBATCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939529 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939529 SCANS=5748 52.917198 4992.120117 52.918201 2932.790039 52.9188 14277.849609 52.919701 3936.860107 114.960999 22497.800781 147.054901 58763.019531 163.032104 46283.011719 171.023697 8359.219727 240.004105 6578.169922 242.998596 39375.300781 271.029694 47750.738281 299.061401 91292.851562 299.145813 7254.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013939530 PEPMASS=299.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinalphos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 INCHIAUX=JYQUHIFYBATCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939530 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939530 SCANS=5749 52.9174 3015.340088 52.919701 4646.0 81.069397 8397.200195 96.9506 4873.950195 114.960899 100012.460938 147.042801 4104.259766 147.054993 154961.4375 163.018402 6756.109863 163.031998 140792.921875 197.992798 17046.339844 224.987106 4137.790039 242.998596 45943.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013939531 PEPMASS=299.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinalphos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 INCHIAUX=JYQUHIFYBATCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939531 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939531 SCANS=5750 52.9175 11769.280273 52.919498 12678.370117 81.069603 6914.970215 95.084999 4684.390137 96.9505 17639.429688 98.983704 4702.069824 114.960899 133056.8125 119.059998 11839.099609 147.054901 169964.53125 163.031998 147009.515625 197.993195 11771.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013939532 PEPMASS=299.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinalphos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 INCHIAUX=JYQUHIFYBATCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939532 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939532 SCANS=5751 52.9175 6707.600098 52.919399 13646.919922 67.053902 4983.109863 81.069603 8782.240234 96.950401 22322.990234 114.960899 155189.765625 119.059898 70706.117188 129.044205 22280.539062 147.054993 132646.375 163.031998 82144.46875 169.998306 4685.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013939533 PEPMASS=299.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinalphos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 INCHIAUX=JYQUHIFYBATCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939533 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939533 SCANS=5752 52.9179 16139.339844 52.9189 6518.709961 64.978302 7235.97998 92.049103 9363.339844 96.950302 21162.869141 98.9841 6389.959961 114.960899 145205.453125 119.059898 107330.46875 129.044296 41812.628906 130.039703 13751.0 147.054901 72168.6875 163.031998 23328.289062 169.997894 4608.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013939534 PEPMASS=299.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinalphos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 INCHIAUX=JYQUHIFYBATCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939534 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939534 SCANS=5753 43.017601 6990.160156 52.9175 7229.209961 52.918701 9628.719727 52.919601 7538.529785 64.978401 20824.009766 65.038399 9857.839844 78.939903 3083.5 92.049103 28561.560547 96.950401 20564.019531 98.983597 7909.52002 102.033401 8120.509766 114.960899 121696.84375 119.051498 3577.280029 119.059898 107598.9375 120.043999 10604.349609 129.044403 33666.949219 130.039703 20544.660156 147.054901 23445.050781 154.663193 3841.300049 163.031601 4318.680176 END IONS BEGIN IONS TITLE=CCMSLIB00013939535 PEPMASS=299.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Quinalphos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CN=C2C=CC=CC2=N1 INCHI=InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 INCHIAUX=JYQUHIFYBATCCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939535 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939535 SCANS=5754 64.9785 12844.679688 65.0383 12193.480469 67.053802 6810.180176 75.023003 3009.919922 92.049103 14175.230469 96.950401 6369.700195 98.983704 3736.850098 102.033401 2782.149902 114.960899 107869.726562 119.059998 51887.421875 129.044495 17235.660156 130.039703 9156.120117 147.054901 73170.132812 147.662704 10048.200195 147.669296 9431.629883 147.673096 15053.089844 147.679092 12597.820312 147.683197 27265.949219 147.690399 22429.929688 147.694595 18591.080078 147.700699 11270.320312 147.704697 16208.879883 147.710907 7904.209961 163.031998 41519.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013939536 PEPMASS=334.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurtamone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 INCHIAUX=NYRMIJKDBAQCHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939536 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939536 SCANS=5755 247.072906 57070.371094 275.067902 82262.09375 277.083496 105868.960938 303.062714 91711.390625 306.110199 96614.578125 334.105011 4179111.5 335.108307 88976.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013939537 PEPMASS=334.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurtamone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 INCHIAUX=NYRMIJKDBAQCHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939537 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939537 SCANS=5756 58.0284 199481.296875 103.053802 93800.210938 105.033096 624006.875 120.080299 232072.828125 131.048706 162000.828125 171.041199 78364.78125 199.036194 81948.140625 225.015594 96091.859375 247.072693 1201378.625 249.088501 36420.800781 256.057892 62696.078125 257.077209 85331.023438 275.067902 444545.0625 277.083405 161158.265625 288.099487 38290.789062 303.062805 390871.8125 306.109985 338808.09375 316.094513 28462.839844 334.105011 677641.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939538 PEPMASS=334.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurtamone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 INCHIAUX=NYRMIJKDBAQCHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939538 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939538 SCANS=5757 42.0336 63543.851562 58.0285 192871.96875 77.0383 145438.375 95.048798 395257.875 103.053902 112258.6875 105.033203 677374.5625 105.044502 113315.796875 120.080498 164289.09375 151.035202 56021.609375 169.025803 63095.121094 178.077499 2564312.5 179.081696 49765.109375 196.068207 52106.28125 197.020798 59961.691406 207.060394 431035.3125 227.066696 960644.5625 246.065094 86495.007812 247.072906 148247.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013939539 PEPMASS=334.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurtamone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 INCHIAUX=NYRMIJKDBAQCHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939539 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939539 SCANS=5758 41.338501 1140.079956 41.806301 1431.430054 41.875801 1228.180054 41.941002 1270.780029 42.021702 1431.48999 42.0336 55417.660156 42.479401 1473.22998 43.993698 1395.040039 44.789799 1137.189941 47.727699 1110.189941 49.374901 1264.48999 49.586102 1236.310059 49.648998 1093.109985 50.015099 1299.27002 50.952099 1532.050049 51.022999 3799.360107 51.085602 1250.660034 52.6464 1433.699951 52.917099 3551.949951 52.917801 10414.530273 52.919201 6134.600098 52.919701 6052.970215 52.9202 3385.879883 53.135601 1177.280029 53.885899 1291.51001 54.7771 1442.98999 54.952301 1434.51001 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232.724304 1440.930054 233.059296 8953.370117 234.065994 11191.450195 235.073395 4221.379883 237.071106 77896.039062 238.047394 40088.949219 239.906998 1472.609985 243.026398 64222.109375 246.064697 23709.849609 246.112305 16969.929688 247.0728 7057327.0 248.035706 8377.860352 248.044495 9203.570312 248.076294 127384.382812 249.088501 62640.019531 251.071304 8081.549805 255.061203 34770.269531 256.058014 48419.859375 257.077301 135870.140625 258.108795 4396.830078 259.073212 40009.140625 262.060089 20771.160156 265.084015 13608.030273 274.901398 1632.030029 275.067993 477092.34375 276.071899 5111.560059 277.083496 32673.189453 278.115692 27813.710938 283.057098 7681.740234 286.104004 47844.949219 288.06839 1488.869995 288.099701 72722.046875 303.062897 207322.8125 304.114197 5347.640137 306.110199 153077.203125 312.062408 1358.0 314.099396 3673.590088 316.09549 15535.820312 328.790192 1594.800049 331.184509 1457.180054 334.104889 48088.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013939540 PEPMASS=334.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flurtamone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F INCHI=InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 INCHIAUX=NYRMIJKDBAQCHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939540 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939540 SCANS=5759 40.711201 1161.069946 41.496601 1351.040039 42.033699 130563.789062 42.035702 1100.569946 43.121601 1065.01001 44.978001 1517.579956 45.3368 1087.030029 45.797199 1153.339966 46.530499 1334.26001 47.2551 1228.25 48.478199 1233.650024 49.285599 1055.680054 50.015099 1518.579956 50.457699 1192.189941 51.0229 22192.839844 52.705898 1131.420044 52.866199 1157.880005 52.917 3011.179932 52.917702 8284.259766 52.918598 3856.360107 52.919399 8133.52002 52.919998 1465.949951 52.9207 1291.900024 55.980701 1414.650024 57.633598 1296.47998 58.028599 696010.75 58.032001 12604.5 60.090698 1146.23999 61.735901 1001.969971 62.4431 1199.51001 63.380699 1074.280029 64.263901 1178.47998 64.396103 1123.219971 64.912598 1275.209961 65.021301 1311.800049 65.330101 1225.949951 66.712303 1160.219971 67.6073 1178.73999 67.9981 1217.619995 69.772301 1407.77002 72.956299 1230.73999 77.034203 1383.47998 77.038399 218298.546875 77.043701 2629.090088 79.0541 5695.25 88.0392 1164.209961 88.7463 1166.73999 88.934898 1188.550049 91.054001 67273.507812 94.565102 1239.400024 95.042702 2216.01001 95.049004 594382.6875 96.032303 1118.530029 102.046097 3360.080078 103.0541 444173.28125 103.114601 1067.890015 103.1586 1146.300049 104.057999 1265.400024 104.767197 10704.889648 105.033302 3509318.5 105.045097 169187.875 105.301003 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ORGANISM=WFSR-LIBRARY NAME=Heptenophos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=C(Cl)C2C=CCC12 INCHI=InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 INCHIAUX=GBAWQJNHVWMTLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939545 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939545 SCANS=5764 52.9179 11705.730469 52.918701 7588.27002 59.048801 27970.660156 63.022598 15948.240234 65.0382 11180.379883 74.999298 5587.350098 78.994003 23338.910156 79.053902 5427.870117 89.038101 592318.375 90.045998 140735.46875 91.053802 10901.610352 98.983704 23527.050781 98.999199 267003.21875 109.004601 8650.839844 112.999397 138753.546875 123.080101 6721.040039 125.0149 1002273.5 127.015099 2476689.5 203.973007 5715.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013939546 PEPMASS=251.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heptenophos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=C(Cl)C2C=CCC12 INCHI=InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 INCHIAUX=GBAWQJNHVWMTLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939546 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939546 SCANS=5765 43.0177 7617.299805 52.917702 8748.549805 52.9189 7166.200195 59.048901 15994.110352 63.022598 69816.773438 65.0382 35016.308594 72.983597 33181.238281 74.999199 16415.560547 78.993896 66721.890625 89.0382 758442.625 90.045998 288126.0 91.053902 13713.660156 95.048798 5923.52002 98.983803 22492.880859 98.999199 437110.59375 109.004601 9037.830078 112.999397 328012.59375 125.0149 460153.15625 127.015099 1602576.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939547 PEPMASS=251.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heptenophos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=C(Cl)C2C=CCC12 INCHI=InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 INCHIAUX=GBAWQJNHVWMTLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939547 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939547 SCANS=5766 63.022598 172956.78125 65.0382 52483.589844 72.983597 107251.078125 74.999199 28323.880859 78.993896 112108.039062 89.0382 743938.5 90.045998 316686.90625 98.983803 27705.740234 98.999199 462040.21875 112.999397 371734.3125 125.0149 156066.6875 127.015099 798459.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013939548 PEPMASS=251.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Heptenophos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=C(Cl)C2C=CCC12 INCHI=InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 INCHIAUX=GBAWQJNHVWMTLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939548 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939548 SCANS=5767 63.022499 286392.625 65.0382 57194.878906 72.983498 209422.796875 74.999199 29118.619141 78.993896 104249.65625 89.038101 667909.875 90.045998 219796.34375 98.983803 30787.400391 98.999199 346739.875 112.999397 249243.421875 125.014801 45264.679688 127.015099 309316.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939549 PEPMASS=251.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Heptenophos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=C(Cl)C2C=CCC12 INCHI=InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3 INCHIAUX=GBAWQJNHVWMTLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939549 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939549 SCANS=5768 62.014702 44926.441406 63.022499 209609.140625 65.0382 31375.779297 72.983498 161060.859375 78.993896 56386.578125 89.038101 551441.875 90.045998 161194.203125 98.999199 275819.375 112.999397 189825.84375 125.0149 264661.15625 127.015099 852882.125 147.683197 36374.511719 147.693207 33373.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013939550 PEPMASS=218.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propanil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) INCHIAUX=LFULEKSKNZEWOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939550 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939550 SCANS=5769 52.917702 9362.929688 52.918301 2509.899902 52.9188 2876.800049 52.9193 3753.830078 52.919998 1922.140015 57.033401 36009.511719 127.018303 26148.150391 161.9711 2775.169922 161.987106 856319.8125 218.013397 1353672.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939551 PEPMASS=218.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propanil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) INCHIAUX=LFULEKSKNZEWOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939551 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939551 SCANS=5770 52.917801 2127.320068 52.9188 6758.580078 57.0331 187598.09375 57.036598 5001.160156 127.018097 512470.34375 161.987106 1255606.875 218.013596 106972.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013939552 PEPMASS=218.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propanil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) INCHIAUX=LFULEKSKNZEWOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939552 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939552 SCANS=5771 52.9175 4939.339844 52.9184 9153.929688 52.919201 5648.040039 52.919998 2586.419922 55.053902 1477.189941 57.033199 176288.8125 57.036701 2825.649902 126.010002 1732.430054 127.018097 1197975.125 161.987198 304357.125 END IONS BEGIN IONS TITLE=CCMSLIB00013939553 PEPMASS=218.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propanil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) INCHIAUX=LFULEKSKNZEWOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939553 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939553 SCANS=5772 52.917301 3838.830078 52.917999 2717.179932 52.9189 10340.450195 52.919601 4321.27002 53.013 1417.329956 57.0331 106428.851562 92.049004 3374.699951 100.007202 6054.209961 127.017899 1249447.25 161.986801 28875.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013939554 PEPMASS=218.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propanil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) INCHIAUX=LFULEKSKNZEWOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939554 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939554 SCANS=5773 52.9184 7593.720215 57.0331 52624.648438 65.0383 11043.679688 91.041397 8345.700195 92.049103 40234.859375 98.999496 4325.790039 100.007004 42383.960938 127.017899 1035899.4375 147.666107 8784.389648 147.676102 12005.820312 147.687302 20444.349609 147.697296 12535.980469 147.708099 8592.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013939555 PEPMASS=218.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propanil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) INCHIAUX=LFULEKSKNZEWOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939555 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939555 SCANS=5774 57.033199 45541.289062 65.0382 107202.851562 91.041298 41498.25 92.049004 185989.15625 98.999199 13071.25 100.007004 163987.59375 110.059601 15795.009766 127.017899 1128573.875 END IONS BEGIN IONS TITLE=CCMSLIB00013939556 PEPMASS=218.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Propanil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)NC1=CC=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) INCHIAUX=LFULEKSKNZEWOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939556 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939556 SCANS=5775 57.033199 85656.953125 63.022598 14603.519531 65.0382 117556.75 91.041199 17887.070312 92.049103 78866.203125 98.999397 11194.290039 100.007004 67158.023438 127.017899 1187289.375 147.670593 17467.630859 147.680603 24359.640625 147.690002 26597.919922 147.701904 20516.939453 147.712006 12491.339844 161.986801 39502.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013939557 PEPMASS=212.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A 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INCHI=InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 INCHIAUX=MFOUDYKPLGXPGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939558 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939558 SCANS=5777 94.064796 405877.21875 95.048798 114634.132812 106.064796 347007.8125 134.059799 63840.839844 152.025894 198603.046875 170.036499 2586156.25 212.083603 37668.738281 END IONS BEGIN IONS TITLE=CCMSLIB00013939559 PEPMASS=212.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propachlor_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)CCl)C1=CC=CC=C1 INCHI=InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 INCHIAUX=MFOUDYKPLGXPGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939559 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939559 SCANS=5778 43.0541 24912.849609 48.983799 39395.761719 76.978699 88330.421875 77.038399 36058.390625 79.054001 66092.046875 91.0541 53445.949219 94.064903 1210167.75 95.049004 277100.625 105.044601 30452.050781 106.065002 732667.3125 134.059998 45743.808594 152.026093 194709.796875 170.036697 610262.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013939560 PEPMASS=212.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propachlor_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)CCl)C1=CC=CC=C1 INCHI=InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 INCHIAUX=MFOUDYKPLGXPGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939560 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939560 SCANS=5779 41.0383 25982.570312 43.054001 24336.970703 48.9837 111100.023438 52.918999 13623.320312 76.9785 101144.976562 77.0382 121664.609375 79.053802 124143.179688 91.053802 43371.371094 93.0569 27215.769531 94.064697 1257598.875 95.048698 448842.0625 105.044296 110295.0 106.064796 500833.46875 117.0569 11572.700195 125.014801 11545.360352 134.059799 10393.150391 152.025803 65360.558594 170.036407 56023.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013939561 PEPMASS=212.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propachlor_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)CCl)C1=CC=CC=C1 INCHI=InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 INCHIAUX=MFOUDYKPLGXPGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939561 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USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939562 SCANS=5781 41.0383 31892.339844 48.9837 191618.046875 51.022598 104813.140625 65.0382 15051.120117 76.9785 21396.5 77.0382 284794.125 79.053802 67472.6875 91.053902 24247.650391 93.0569 53580.710938 94.064697 295676.5625 95.048698 679859.375 105.044403 214586.0625 106.064796 68215.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013939563 PEPMASS=212.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Propachlor_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)N(C(=O)CCl)C1=CC=CC=C1 INCHI=InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 INCHIAUX=MFOUDYKPLGXPGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939563 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939563 SCANS=5782 41.0383 21567.619141 48.983601 148368.34375 50.014801 18813.599609 51.022598 150253.375 76.9785 38939.980469 77.0382 121205.429688 79.053802 63616.230469 91.053802 22546.720703 93.0569 30631.929688 94.064697 517895.59375 95.048698 421116.15625 105.044296 125087.273438 106.064697 208210.0 152.025803 29079.310547 170.036407 36553.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013939564 PEPMASS=272.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprotryn_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCCNC1=NC(NC(C)C)=NC(SC)=N1 INCHI=InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=DDUIUBPJPOKOMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939564 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939564 SCANS=5783 43.306702 554.929993 48.709499 595.849976 49.633701 685.48999 50.487301 687.330017 52.9174 3897.159912 52.917999 7454.22998 52.9184 7330.5 52.919201 2937.879883 52.919701 5111.740234 53.639801 553.609985 56.7104 583.450012 57.9809 644.77002 68.0056 610.409973 68.561302 605.280029 69.947502 568.289978 79.787598 550.710022 89.307404 599.159973 90.240097 642.340027 91.7565 688.840027 92.451797 714.76001 95.203903 575.859985 103.295998 660.140015 111.534401 707.77002 118.714302 536.109985 121.813797 519.650024 125.082298 2150.310059 139.158798 580.190002 139.889603 747.369995 170.049393 8761.459961 186.801102 594.059998 188.084702 717.429993 198.060806 1431.459961 198.080704 86893.578125 204.278702 594.48999 212.096405 11991.419922 220.976105 602.390015 230.106995 95903.742188 231.875 732.549988 240.127808 371006.1875 256.12149 597.669983 257.129303 2623.76001 260.91861 811.940002 271.045013 6408.089844 272.154114 5037917.0 273.156403 32532.400391 273.270813 5994.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013939565 PEPMASS=272.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprotryn_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCCNC1=NC(NC(C)C)=NC(SC)=N1 INCHI=InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=DDUIUBPJPOKOMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939565 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939565 SCANS=5784 73.064697 25583.839844 82.039902 15955.639648 91.032402 14149.110352 108.055702 16504.279297 116.027702 36219.691406 125.082199 150133.53125 140.081894 48537.058594 170.049606 412899.0625 182.128906 34135.699219 198.080902 1639287.625 212.096603 224929.921875 230.107193 538495.1875 240.127899 1401252.125 272.154205 1147771.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939566 PEPMASS=272.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprotryn_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCCNC1=NC(NC(C)C)=NC(SC)=N1 INCHI=InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=DDUIUBPJPOKOMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939566 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939566 SCANS=5785 45.033401 81316.609375 73.064697 149454.03125 82.039902 78243.65625 83.060303 95741.367188 91.032402 127429.351562 103.032402 54260.179688 108.055603 83530.546875 116.027603 182878.578125 125.082199 606124.0625 150.077499 53613.371094 170.049606 1901955.25 198.080902 1559133.625 212.096603 235243.296875 230.1073 109811.6875 240.128006 269991.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939567 PEPMASS=272.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprotryn_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCCNC1=NC(NC(C)C)=NC(SC)=N1 INCHI=InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=DDUIUBPJPOKOMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939567 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939567 SCANS=5786 41.038399 52533.679688 43.0289 179486.6875 45.033298 216051.484375 55.0289 108129.601562 56.049301 75285.273438 57.044498 61913.910156 61.010502 60127.109375 68.024101 182301.265625 73.064598 182911.0 74.005699 155003.1875 82.039803 72359.117188 83.060204 218673.75 91.032303 163357.015625 103.032303 81777.28125 108.055496 114324.257812 116.027603 218226.828125 125.0821 547259.875 150.077393 52684.371094 170.0495 1529312.75 198.080902 288316.09375 212.096497 38639.558594 END IONS BEGIN IONS TITLE=CCMSLIB00013939568 PEPMASS=272.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprotryn_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCCNC1=NC(NC(C)C)=NC(SC)=N1 INCHI=InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=DDUIUBPJPOKOMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939568 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939568 SCANS=5787 41.0383 106236.867188 43.028801 437836.53125 43.054001 23063.869141 45.033199 411553.875 55.028801 286161.8125 56.049198 149059.1875 57.044399 76827.882812 58.0648 32873.109375 61.0103 93392.726562 68.024002 489055.15625 73.0644 141096.984375 74.005501 436691.1875 82.039597 58461.539062 83.059998 262948.6875 85.050499 27652.560547 91.032097 127077.6875 97.050598 42623.648438 101.070702 29489.230469 103.032204 56431.550781 108.055298 97930.257812 116.027496 176857.890625 124.0616 26756.609375 125.082001 306423.4375 150.077393 26155.529297 170.0495 675996.8125 198.080994 31076.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013939569 PEPMASS=272.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprotryn_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCCNC1=NC(NC(C)C)=NC(SC)=N1 INCHI=InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=DDUIUBPJPOKOMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939569 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939569 SCANS=5788 41.0383 136222.453125 43.028801 577267.0625 43.030998 28576.650391 45.033199 492719.4375 46.994701 33519.140625 55.028801 408572.125 56.049198 148304.65625 57.044399 70248.296875 61.0103 70853.492188 68.024002 736598.4375 73.0644 65869.671875 74.005501 622000.375 80.024002 28274.679688 82.039597 40966.730469 83.059998 147019.1875 91.032097 54280.96875 108.055298 37172.199219 116.027397 76659.328125 125.082001 95498.4375 170.0495 139726.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013939570 PEPMASS=272.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methoprotryn_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCCNC1=NC(NC(C)C)=NC(SC)=N1 INCHI=InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=DDUIUBPJPOKOMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939570 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939570 SCANS=5789 55.0289 242213.734375 56.049301 87175.789062 57.044498 57881.628906 61.010502 54671.148438 68.024101 478157.0625 73.064598 134370.0625 74.005699 342366.8125 82.039803 71928.28125 83.060204 159655.203125 91.032204 122623.726562 103.032303 62861.269531 108.055397 87168.507812 116.027496 175137.28125 125.082001 451442.34375 150.077393 40947.929688 170.0495 1315276.75 198.080795 582606.5625 212.096497 85987.632812 240.127808 62489.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013939571 PEPMASS=226.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aziprotryn_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(N=[N+]=[N-])=N1 INCHI=InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12) INCHIAUX=AFIIBUOYKYSPKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939571 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939571 SCANS=5790 52.918301 9685.25 58.0648 94842.3125 68.024002 21732.539062 83.059998 99945.6875 89.016403 23419.490234 90.976303 18662.220703 99.0009 11077.929688 114.011703 18510.919922 116.027496 12502.320312 125.081902 297793.40625 141.022598 28944.189453 150.077194 44702.140625 152.093002 9173.709961 156.0336 332017.71875 194.115097 17620.869141 198.080704 162362.3125 226.087097 157549.921875 226.179596 15416.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013939572 PEPMASS=226.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aziprotryn_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(N=[N+]=[N-])=N1 INCHI=InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12) INCHIAUX=AFIIBUOYKYSPKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939572 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939572 SCANS=5791 43.028801 18844.300781 56.049198 10662.959961 58.0648 116036.820312 68.024002 114890.953125 74.0056 20149.910156 83.059998 88613.789062 89.016403 154782.703125 91.053902 10122.080078 99.000801 74580.679688 108.030296 17852.380859 110.045898 12203.860352 114.011803 87515.273438 125.082001 92441.171875 141.0103 19578.220703 141.022705 15745.080078 150.077393 21589.140625 156.033798 288958.78125 168.033798 11605.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013939573 PEPMASS=226.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aziprotryn_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(N=[N+]=[N-])=N1 INCHI=InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12) INCHIAUX=AFIIBUOYKYSPKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939573 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939573 SCANS=5792 41.0383 14516.620117 43.028801 40767.988281 46.994701 18248.519531 52.917599 7463.490234 52.9189 13932.370117 55.0289 8561.740234 56.049198 10624.820312 58.0648 91925.273438 62.0056 17835.619141 68.023903 220056.25 69.044403 5241.339844 74.005501 23863.839844 83.034897 8078.350098 83.059998 33235.898438 89.016403 123389.0 91.054001 11328.870117 93.019302 7099.390137 99.000702 92343.4375 108.030098 65713.21875 109.050598 3988.870117 110.045799 12501.360352 114.011597 64954.300781 125.081902 14874.919922 141.009903 44349.621094 141.022095 6381.620117 150.077301 5063.049805 156.033493 42956.460938 168.033707 7908.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013939574 PEPMASS=226.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aziprotryn_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(N=[N+]=[N-])=N1 INCHI=InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12) INCHIAUX=AFIIBUOYKYSPKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939574 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939574 SCANS=5793 41.0383 16163.44043 42.021 10166.469727 43.028801 52526.890625 46.994701 39639.738281 52.9189 12873.0 58.0648 59556.78125 62.0056 19276.119141 68.023903 277810.09375 74.005501 22987.470703 89.016403 43199.878906 91.053902 10956.160156 93.019203 15526.650391 99.000702 68207.429688 108.029999 56905.011719 114.011703 18099.619141 141.010101 31680.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013939575 PEPMASS=226.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aziprotryn_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(N=[N+]=[N-])=N1 INCHI=InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12) INCHIAUX=AFIIBUOYKYSPKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939575 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939575 SCANS=5794 41.0383 14832.459961 42.021 15433.339844 42.0336 7727.359863 43.028801 53450.101562 44.979099 14976.730469 46.994701 51553.699219 52.917599 7587.319824 52.918598 8962.55957 55.028801 7626.140137 58.0648 37987.449219 62.0056 12908.94043 68.023903 305226.875 72.997803 10021.299805 74.005501 17065.240234 89.016502 9913.099609 91.053802 9380.30957 93.019096 24873.439453 99.000702 37325.679688 108.030098 22675.550781 141.0103 9879.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013939576 PEPMASS=226.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Aziprotryn_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(N=[N+]=[N-])=N1 INCHI=InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12) INCHIAUX=AFIIBUOYKYSPKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939576 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939576 SCANS=5795 41.0383 13213.019531 42.021 15765.349609 42.0336 7523.439941 43.028801 51600.609375 44.979099 22775.609375 46.994701 51140.140625 52.917599 9509.110352 52.9193 12733.5 55.028801 5605.430176 58.0648 20816.279297 62.0056 10498.110352 67.016098 9069.25 68.023903 310681.65625 72.997803 8132.720215 74.0056 10011.709961 93.019096 27211.429688 99.000801 14758.769531 108.030197 5517.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013939577 PEPMASS=226.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Aziprotryn_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)C)=NC(N=[N+]=[N-])=N1 INCHI=InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12) INCHIAUX=AFIIBUOYKYSPKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939577 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939577 SCANS=5796 42.021 9969.929688 43.028801 42724.929688 44.979099 23643.830078 46.994701 33255.449219 58.0648 31140.119141 62.0056 10489.740234 68.023903 259338.0 74.005501 11896.620117 89.016403 22318.160156 93.019203 18319.859375 99.000702 35104.648438 108.030098 23388.759766 114.011803 9571.160156 141.010101 12194.330078 147.664795 13496.780273 147.673706 23448.730469 147.683197 33306.75 147.692505 34584.679688 147.702499 19841.609375 147.709702 11741.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013939578 PEPMASS=311.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Edifenphos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1 INCHI=InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 INCHIAUX=AWZOLILCOUMRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939578 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939578 SCANS=5797 52.919399 11603.969727 57.069599 14301.150391 111.025803 97633.710938 140.9823 12037.80957 172.9814 8539.200195 190.992294 97159.632812 219.023804 34491.28125 223.074997 8931.599609 237.090805 10512.519531 251.070007 41664.511719 265.086212 24575.910156 283.00119 265140.03125 311.032593 66372.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013939579 PEPMASS=311.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Edifenphos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1 INCHI=InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 INCHIAUX=AWZOLILCOUMRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939579 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939579 SCANS=5798 57.069599 16148.679688 95.048897 6312.700195 100.111801 6028.740234 109.0103 190547.609375 111.025902 419485.875 140.982498 77224.648438 167.085602 5344.220215 172.981796 66692.539062 190.992493 151252.03125 194.071793 7272.0 195.080307 14925.44043 223.075302 31103.419922 237.0905 9538.599609 283.001709 37984.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013939580 PEPMASS=311.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Edifenphos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1 INCHI=InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 INCHIAUX=AWZOLILCOUMRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939580 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939580 SCANS=5799 52.917801 8528.299805 52.9188 14672.219727 57.069599 20339.259766 77.038399 9007.160156 95.048698 39188.390625 100.111801 8502.69043 105.044403 7448.819824 107.048798 7359.120117 109.0103 474075.5 111.025902 355283.4375 140.982407 83514.3125 166.077194 8655.120117 167.085297 32560.679688 172.981796 25027.949219 178.077499 7779.220215 190.992493 21729.730469 194.072296 10988.349609 195.080307 14219.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013939581 PEPMASS=311.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Edifenphos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1 INCHI=InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 INCHIAUX=AWZOLILCOUMRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939581 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939581 SCANS=5800 43.0177 6547.259766 52.918098 11433.219727 52.919102 8893.69043 55.054001 6562.77002 57.069599 19626.900391 77.0382 32079.740234 91.054001 5505.439941 95.048698 113307.242188 105.044296 25314.779297 109.0103 538191.9375 111.025902 205356.140625 140.982407 65756.710938 154.970993 8394.870117 165.069504 11498.519531 166.077606 17948.320312 167.085098 19904.179688 172.981796 6104.990234 177.069901 8663.400391 178.077499 17262.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013939582 PEPMASS=311.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Edifenphos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1 INCHI=InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 INCHIAUX=AWZOLILCOUMRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939582 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939582 SCANS=5801 43.0177 11857.200195 52.9179 8600.730469 52.9189 9556.070312 55.054001 8566.919922 57.069599 12343.290039 65.0382 29536.339844 67.053902 9034.969727 77.0382 55557.210938 91.054001 12541.129883 95.048698 173180.84375 105.044296 48725.390625 109.0103 503839.5625 110.018204 11166.080078 111.025902 76157.132812 140.9823 35249.191406 152.061707 12500.830078 154.9711 7863.279785 165.069595 30622.519531 178.077301 23529.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013939583 PEPMASS=311.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Edifenphos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1 INCHI=InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 INCHIAUX=AWZOLILCOUMRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939583 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939583 SCANS=5802 65.0382 78203.398438 77.0382 65009.621094 91.053902 16797.890625 95.048698 184804.09375 105.044296 55200.789062 109.0103 384652.625 111.025902 24882.509766 152.061996 15970.860352 165.069504 41793.351562 178.077393 21775.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013939584 PEPMASS=311.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Edifenphos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(SC1=CC=CC=C1)SC1=CC=CC=C1 INCHI=InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 INCHIAUX=AWZOLILCOUMRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939584 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939584 SCANS=5803 51.022598 15873.839844 65.0382 63113.960938 68.979103 13190.44043 77.0382 43934.109375 95.048698 109014.65625 105.044403 31373.449219 109.0103 338043.34375 111.025902 116463.492188 140.982407 34780.878906 147.666794 16408.960938 147.676193 25092.339844 147.685593 36220.890625 147.689896 15609.919922 147.697693 26841.050781 147.707703 21925.480469 165.069595 22619.820312 178.077301 11720.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013939585 PEPMASS=326.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloxydim_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1 INCHI=InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3 INCHIAUX=GGWHBJGBERXSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939585 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939585 SCANS=5804 52.919102 17539.890625 98.983803 580914.9375 101.041603 39118.808594 116.994499 26163.269531 135.0439 11794.679688 161.095901 99006.953125 174.992096 456757.0 180.101898 58690.488281 251.000504 100915.5 280.136993 175984.1875 282.152496 18749.720703 326.179199 54797.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013939586 PEPMASS=326.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloxydim_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1 INCHI=InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3 INCHIAUX=GGWHBJGBERXSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939586 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939586 SCANS=5805 87.025902 14371.339844 98.0961 16640.320312 98.983803 1240618.5 101.041496 79207.960938 110.0597 32944.460938 112.075401 16800.400391 135.043793 14205.540039 155.0522 32558.859375 161.095901 110828.5625 174.991898 42098.429688 178.085999 21184.970703 180.101593 133175.140625 280.136597 32514.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013939587 PEPMASS=326.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloxydim_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1 INCHI=InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3 INCHIAUX=GGWHBJGBERXSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939587 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939587 SCANS=5806 52.917702 10566.879883 52.918598 12762.830078 67.053902 9011.320312 87.025902 19681.810547 93.069603 11360.980469 95.048698 10276.830078 98.0961 27644.720703 98.983704 1263834.0 101.041603 62178.71875 107.048798 13582.089844 110.059601 40802.578125 112.075302 14415.490234 113.041702 10464.19043 127.057198 17928.599609 135.0439 11500.480469 155.0522 27040.679688 161.095703 94269.320312 163.075302 16160.509766 178.085907 19130.880859 180.1017 98202.34375 195.995499 8734.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013939588 PEPMASS=326.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloxydim_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1 INCHI=InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3 INCHIAUX=GGWHBJGBERXSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939588 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939588 SCANS=5807 52.917301 12016.780273 58.994701 10670.009766 67.053902 19809.310547 79.053902 12222.339844 82.064903 8228.700195 87.025902 12432.570312 91.053902 26855.779297 93.069504 21678.310547 95.048798 17138.300781 98.096001 25558.730469 98.983704 1236526.625 101.041496 37481.589844 105.069603 21238.289062 107.048698 57680.519531 110.059601 30323.890625 112.0755 15635.320312 113.041496 8142.200195 127.057198 12584.75 146.072296 15649.469727 161.095703 54091.21875 163.074905 24395.490234 180.101501 32945.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013939589 PEPMASS=326.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloxydim_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1 INCHI=InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3 INCHIAUX=GGWHBJGBERXSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939589 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939589 SCANS=5808 41.038399 12163.25 52.9184 10471.30957 55.053902 9994.320312 67.053902 20954.279297 79.053802 16461.589844 82.064796 9865.990234 91.053802 38284.269531 93.069397 15387.669922 95.048798 30541.890625 98.096001 13222.139648 98.983704 1171690.875 101.041603 15546.410156 105.069397 28789.779297 107.048698 79727.40625 110.059799 13840.55957 112.075302 11353.719727 118.077202 16297.94043 146.072403 11599.919922 161.095703 12566.110352 END IONS BEGIN IONS TITLE=CCMSLIB00013939590 PEPMASS=326.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cycloxydim_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1 INCHI=InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3 INCHIAUX=GGWHBJGBERXSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939590 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939590 SCANS=5809 41.038399 13086.160156 52.9179 10012.820312 55.017601 10301.849609 55.054001 9422.290039 58.994701 11454.910156 67.053802 21376.679688 79.053902 27648.070312 91.053802 45045.0 95.048798 34286.941406 98.983704 1119070.875 101.041702 10302.480469 105.069397 27568.5 107.048698 67496.078125 110.059799 9559.950195 115.053902 11605.530273 117.069801 9431.120117 118.077301 18170.279297 END IONS BEGIN IONS TITLE=CCMSLIB00013939591 PEPMASS=326.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cycloxydim_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1 INCHI=InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3 INCHIAUX=GGWHBJGBERXSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939591 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939591 SCANS=5810 79.053902 13798.009766 80.973297 17362.589844 91.053902 31626.490234 95.048798 29642.560547 98.0961 15659.650391 98.983704 1047844.3125 101.041496 26059.060547 107.048698 37335.449219 110.0597 14378.80957 147.672394 22619.070312 147.680695 17916.550781 147.685196 20951.169922 147.693405 36017.621094 147.702393 15974.769531 147.708893 13115.519531 161.095703 32816.289062 180.1017 27973.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013939592 PEPMASS=256.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethachlor_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCN(C(=O)CCl)C1=C(C)C=CC=C1C INCHI=InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 INCHIAUX=SCCDDNKJYDZXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939592 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939592 SCANS=5811 52.917198 4889.220215 52.917702 2892.280029 52.918201 3133.909912 52.918701 4018.969971 52.919399 9292.919922 52.919998 1586.699951 148.111801 18887.75 182.026901 12112.070312 196.998901 3169.72998 197.993103 1458.079956 224.083603 1997592.875 225.086594 4537.459961 239.150497 641.150024 256.015106 1305.26001 256.109985 177836.453125 256.263214 9825.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013939593 PEPMASS=256.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethachlor_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCN(C(=O)CCl)C1=C(C)C=CC=C1C INCHI=InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 INCHIAUX=SCCDDNKJYDZXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939593 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939593 SCANS=5812 48.983799 946.309998 52.918201 489.51001 52.9188 1293.160034 52.919498 502.619995 59.048801 6057.810059 76.9785 12816.629883 105.069504 4424.609863 121.064499 553.299988 131.072693 1927.449951 132.080597 9150.299805 133.088593 1050.939941 146.096207 7556.359863 147.104004 9520.620117 148.111694 580095.9375 174.091705 584.440002 182.026901 11539.660156 196.998505 2936.330078 197.992905 1563.02002 198.067596 510.339996 224.083694 1616575.0 224.915497 542.690002 225.086807 3258.570068 256.262695 937.869995 END IONS BEGIN IONS TITLE=CCMSLIB00013939594 PEPMASS=256.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethachlor_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCN(C(=O)CCl)C1=C(C)C=CC=C1C INCHI=InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 INCHIAUX=SCCDDNKJYDZXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939594 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939594 SCANS=5813 48.983601 38125.640625 52.918098 7237.799805 52.9189 8106.939941 59.048801 9383.280273 76.9785 80842.28125 79.053802 12897.790039 91.053902 8621.25 103.053902 7929.740234 105.069504 101496.960938 107.085197 7226.799805 118.064796 17562.900391 119.085197 15447.400391 120.080399 12508.929688 121.064499 13809.679688 131.072601 23924.599609 131.085205 20553.240234 132.080399 105277.398438 133.088196 52627.800781 144.080597 8917.650391 146.0961 28269.990234 147.103897 25282.599609 148.111694 1381184.5 174.091095 15768.269531 224.083694 397882.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013939595 PEPMASS=256.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethachlor_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCN(C(=O)CCl)C1=C(C)C=CC=C1C INCHI=InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 INCHIAUX=SCCDDNKJYDZXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939595 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939595 SCANS=5814 48.9837 92268.421875 76.9785 76280.210938 79.053802 95392.117188 91.053802 43749.820312 95.048698 35529.628906 103.053802 58012.328125 105.069504 298156.25 106.077301 18096.869141 118.064697 84160.726562 119.085098 30953.189453 120.080399 33003.78125 131.072601 34929.75 131.085098 30480.039062 132.080399 226742.53125 133.088303 137604.375 146.0961 46230.070312 148.111694 717823.25 224.083496 28770.810547 END IONS BEGIN IONS TITLE=CCMSLIB00013939596 PEPMASS=256.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethachlor_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCN(C(=O)CCl)C1=C(C)C=CC=C1C INCHI=InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 INCHIAUX=SCCDDNKJYDZXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939596 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939596 SCANS=5815 48.9837 123994.101562 52.9179 13633.150391 76.9785 36435.800781 77.0382 43470.011719 79.053802 210423.09375 91.053802 78919.40625 95.048698 125263.148438 103.053802 129900.609375 105.044296 37622.078125 105.069504 330705.53125 106.077301 19675.539062 107.072601 11654.650391 116.061798 12751.769531 117.0569 67290.101562 118.064697 124832.351562 119.085098 17580.939453 120.080399 30190.410156 130.064804 22012.310547 131.072601 39478.398438 132.080399 238836.875 133.088196 91264.28125 146.0961 39063.230469 148.111694 160950.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013939597 PEPMASS=256.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dimethachlor_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCN(C(=O)CCl)C1=C(C)C=CC=C1C INCHI=InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 INCHIAUX=SCCDDNKJYDZXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939597 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939597 SCANS=5816 48.9837 129500.4375 51.022598 21441.269531 52.917599 9820.620117 52.9193 13137.80957 76.9785 12891.360352 77.0382 91377.429688 79.053802 250115.875 91.053802 97713.921875 95.048698 230795.5625 103.053802 152079.421875 105.044296 72756.578125 105.069504 206072.0625 107.072502 13890.209961 115.053802 12498.019531 117.0569 139436.40625 118.064697 108491.742188 120.080299 15723.040039 130.064697 36227.039062 131.072495 39526.050781 132.080399 149143.421875 133.088196 24900.240234 146.0961 16936.509766 148.111694 19647.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013939598 PEPMASS=256.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dimethachlor_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCCN(C(=O)CCl)C1=C(C)C=CC=C1C INCHI=InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 INCHIAUX=SCCDDNKJYDZXMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939598 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939598 SCANS=5817 48.9837 91069.84375 51.022598 52470.160156 76.9785 34555.441406 77.0382 84988.960938 79.053802 118007.398438 91.053802 66377.976562 95.048698 141137.625 103.053802 74167.757812 105.044296 43536.679688 105.069504 159100.09375 117.0569 75804.679688 118.064697 60943.761719 120.080498 15496.0 130.064804 25491.310547 131.072601 26471.039062 132.080399 125751.953125 133.088196 49829.910156 146.0961 21278.400391 147.6689 14112.910156 147.678696 17560.759766 147.688995 32079.570312 147.699799 17180.179688 148.111694 387125.875 224.083496 50476.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013939599 PEPMASS=330.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tralkoxydim_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCON=C(CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C INCHI=InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3 INCHIAUX=DQFPEYARZIQXRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939599 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939599 SCANS=5818 52.917198 9771.610352 52.919399 9843.30957 98.983704 277150.3125 116.994301 8332.450195 138.054596 42658.03125 140.070206 16699.75 164.070007 11399.070312 174.991806 84130.9375 175.995407 9656.009766 176.988907 117685.617188 252.997604 20494.710938 254.993805 8803.290039 284.164612 102881.078125 330.207703 21366.919922 330.3367 43740.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013939600 PEPMASS=330.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tralkoxydim_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCON=C(CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C INCHI=InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3 INCHIAUX=DQFPEYARZIQXRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939600 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939600 SCANS=5819 96.043999 40088.398438 98.0597 22980.210938 98.983704 585166.375 122.0597 25322.849609 138.054596 142270.484375 140.070206 18500.089844 156.065201 12540.780273 164.070099 17636.720703 284.1651 10582.480469 330.336304 25913.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013939601 PEPMASS=330.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tralkoxydim_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCON=C(CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C INCHI=InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3 INCHIAUX=DQFPEYARZIQXRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939601 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939601 SCANS=5820 52.917702 7968.27002 52.9189 12285.230469 52.919899 4607.890137 57.069599 4601.370117 67.017502 8221.049805 70.064697 8445.580078 72.043999 36410.910156 82.064697 8649.450195 88.075203 9015.219727 94.064598 4966.52002 96.0439 75255.039062 98.059601 41388.859375 98.983704 606515.75 100.988098 3165.699951 106.085999 6036.450195 110.0597 11739.580078 122.059502 11071.360352 133.100601 10007.950195 138.054504 55882.179688 145.100906 3264.439941 152.070206 5331.450195 154.663895 3171.050049 188.1147 4037.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013939602 PEPMASS=330.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tralkoxydim_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCON=C(CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C INCHI=InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3 INCHIAUX=DQFPEYARZIQXRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939602 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939602 SCANS=5821 52.917801 15092.919922 52.918701 6836.200195 67.017502 10717.0 68.049202 10012.950195 70.064697 8509.950195 72.043999 55331.328125 96.0439 65334.410156 98.059601 46557.109375 98.983704 593580.625 100.988098 10432.040039 133.100906 8907.599609 138.054703 6932.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013939603 PEPMASS=330.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tralkoxydim_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCON=C(CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C INCHI=InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3 INCHIAUX=DQFPEYARZIQXRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939603 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939603 SCANS=5822 41.038399 5455.569824 43.0177 6861.810059 44.049301 3676.030029 52.917099 7744.370117 52.917999 12213.69043 52.919701 10021.150391 55.0541 6395.560059 67.017502 6250.600098 68.049103 16549.230469 70.064697 3069.050049 72.043999 44246.011719 82.064499 3198.290039 91.053902 6613.399902 96.043999 39075.511719 98.059601 33254.449219 98.983704 581228.5 105.069397 7052.830078 110.059998 3425.040039 133.100601 4076.01001 END IONS BEGIN IONS TITLE=CCMSLIB00013939604 PEPMASS=330.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tralkoxydim_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCON=C(CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C INCHI=InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3 INCHIAUX=DQFPEYARZIQXRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939604 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939604 SCANS=5823 41.038399 12189.05957 43.0177 7392.180176 44.049301 7340.169922 52.916901 6887.080078 52.918701 12314.320312 52.919701 7798.890137 68.049103 13950.820312 72.0439 32022.070312 91.053703 6081.549805 96.044098 18334.800781 98.059601 21363.990234 98.983704 531601.1875 105.069504 10265.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013939605 PEPMASS=330.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tralkoxydim_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCON=C(CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C INCHI=InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3 INCHIAUX=DQFPEYARZIQXRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939605 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939605 SCANS=5824 67.0177 4966.569824 68.049103 10752.259766 72.0439 28936.650391 96.0439 42626.5 98.059601 23984.419922 98.983704 516088.4375 138.054306 11014.139648 147.666794 22693.730469 147.677002 26814.75 147.688095 53834.460938 147.6987 26870.089844 147.709 18676.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013939606 PEPMASS=364.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop-isopropyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3 INCHIAUX=IKVXBIIHQGXQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939606 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939606 SCANS=5825 52.917999 9283.950195 52.9188 11019.950195 105.033096 235642.578125 154.662796 4822.359863 304.053711 5865.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013939608 PEPMASS=364.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop-isopropyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3 INCHIAUX=IKVXBIIHQGXQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939608 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939608 SCANS=5827 52.919102 16970.699219 95.048698 18491.339844 105.033096 242017.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013939609 PEPMASS=364.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop-isopropyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3 INCHIAUX=IKVXBIIHQGXQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939609 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939609 SCANS=5828 52.9174 7969.029785 52.918201 16510.029297 52.919399 3340.050049 77.038399 14430.419922 95.048698 54176.789062 105.033096 166791.859375 105.045197 12637.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939610 PEPMASS=364.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop-isopropyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3 INCHIAUX=IKVXBIIHQGXQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939610 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939610 SCANS=5829 52.917301 14595.759766 52.918098 5085.180176 52.919899 12990.580078 77.0382 25303.75 95.048698 82722.5625 105.033096 87389.15625 105.044502 21109.029297 154.677505 6539.649902 END IONS BEGIN IONS TITLE=CCMSLIB00013939611 PEPMASS=364.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop-isopropyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3 INCHIAUX=IKVXBIIHQGXQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939611 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939611 SCANS=5830 51.022701 7474.759766 52.9179 15606.05957 52.9189 10170.660156 77.0382 37281.691406 95.048698 109094.117188 105.033096 35824.339844 105.044403 29815.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013939612 PEPMASS=364.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flamprop-isopropyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)OC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3 INCHIAUX=IKVXBIIHQGXQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939612 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939612 SCANS=5831 51.022499 4327.160156 77.0382 31013.890625 95.048698 60345.761719 105.026604 4852.790039 105.033096 101232.117188 105.044502 19369.060547 147.663895 9681.490234 147.672806 25801.490234 147.680298 7350.580078 147.684006 36317.488281 147.694 35487.570312 147.704407 26262.009766 147.713806 11049.44043 147.732193 3051.070068 END IONS BEGIN IONS TITLE=CCMSLIB00013939613 PEPMASS=142.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methamidophos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(N)(=O)SC INCHI=InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4) INCHIAUX=NNKVPIKMPCQWCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939613 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939613 SCANS=5832 44.979198 1367.329956 46.967999 1602.699951 46.994801 17539.849609 49.010601 2247.810059 52.9175 7642.870117 52.9184 4522.339844 52.9193 3418.320068 62.018299 8266.259766 63.026199 1659.300049 63.994499 15479.900391 64.978897 2128.409912 78.994102 69952.203125 79.9897 1539.089966 94.989197 2655.97998 109.982201 27570.359375 111.720596 4481.970215 112.015602 4713562.0 112.311897 4367.399902 113.019897 4158.169922 114.019699 7449.600098 126.031502 5714.040039 127.9692 1515.390015 127.992798 131004.289062 130.026596 1002.52002 142.008499 594791.9375 142.122498 61430.949219 142.992493 1991194.625 143.419693 1388.959961 143.996201 2691.550049 144.996597 1328.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013939614 PEPMASS=142.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methamidophos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(N)(=O)SC INCHI=InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4) INCHIAUX=NNKVPIKMPCQWCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939614 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939614 SCANS=5833 44.979198 23759.890625 46.967999 11783.459961 46.992699 1156.27002 46.994801 165565.734375 52.916801 796.799988 52.917801 1443.930054 52.919102 2487.040039 55.054001 6080.680176 62.0182 38170.25 63.026199 1170.060059 63.9944 104097.398438 64.9785 4660.220215 78.994102 319980.59375 79.9897 1054.709961 83.085403 2303.959961 94.004997 56075.800781 94.989304 897.969971 97.004601 2225.219971 109.982201 121331.929688 111.720497 2357.070068 112.015602 3881707.25 112.024498 2189.919922 112.312302 1318.050049 113.020103 3031.570068 114.019699 6181.319824 124.981903 121774.007812 126.031403 5095.430176 127.969002 1070.050049 127.992798 67122.921875 142.008408 25008.410156 142.122406 22377.589844 142.992493 1092693.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939615 PEPMASS=142.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methamidophos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(N)(=O)SC INCHI=InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4) INCHIAUX=NNKVPIKMPCQWCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939615 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939615 SCANS=5834 44.979099 222485.75 45.983898 104143.65625 45.986801 8768.129883 46.967899 292828.71875 46.994801 194108.109375 48.983601 7084.25 62.945099 5442.379883 63.9944 117044.210938 64.9785 6998.439941 78.994102 57654.011719 97.999901 25596.099609 112.015602 114133.539062 147.666702 14592.620117 147.675995 19035.630859 147.696503 23688.730469 147.703201 5498.910156 147.707199 11618.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013939616 PEPMASS=142.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methamidophos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(N)(=O)SC INCHI=InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4) INCHIAUX=NNKVPIKMPCQWCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939616 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939616 SCANS=5835 44.979198 81102.96875 45.983898 8291.5 46.967899 46997.601562 46.994801 354778.6875 52.917 3794.300049 52.917999 6732.089844 52.9189 7937.370117 55.054001 6934.939941 62.0182 38515.019531 63.9944 216382.4375 64.9785 9969.759766 78.994102 378313.5 94.004997 35141.761719 97.0047 7821.240234 97.999901 8082.109863 109.982201 69229.523438 112.015602 2170812.0 124.981903 35273.289062 127.992798 34391.96875 142.992493 313672.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939617 PEPMASS=142.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methamidophos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(N)(=O)SC INCHI=InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4) INCHIAUX=NNKVPIKMPCQWCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939617 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939617 SCANS=5836 44.979099 154460.046875 45.983898 17875.990234 45.987 4619.640137 46.967899 93424.84375 46.994801 418563.9375 52.9174 7513.410156 52.918701 6743.640137 55.053902 5162.319824 62.0182 21794.130859 63.9944 230976.4375 64.978401 11394.030273 78.994102 231946.484375 94.004898 11378.089844 97.004601 7711.029785 97.999802 21424.730469 109.982101 21551.199219 112.015602 762620.75 124.981903 4717.939941 127.992699 8953.19043 142.992493 51194.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013939618 PEPMASS=142.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methamidophos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(N)(=O)SC INCHI=InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4) INCHIAUX=NNKVPIKMPCQWCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939618 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939618 SCANS=5837 44.979099 234077.046875 45.983898 36420.558594 46.967899 144864.3125 46.994801 366202.46875 63.9944 210596.25 64.978401 10535.150391 78.994003 115292.6875 97.999901 38010.878906 112.015602 200831.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013939619 PEPMASS=142.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methamidophos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(N)(=O)SC INCHI=InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4) INCHIAUX=NNKVPIKMPCQWCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939619 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939619 SCANS=5838 44.979099 282815.40625 45.983898 63797.261719 45.9869 8719.669922 46.967899 202197.125 46.994801 266216.46875 52.917599 11887.929688 63.9944 191514.328125 64.978401 9669.469727 78.994102 58511.949219 97.999901 51924.578125 112.015602 44514.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013939620 PEPMASS=238.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-(Thiocyanatomethylthio)benzothiazole (TCMTB)_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N#CSCSC1=NC2=CC=CC=C2S1 INCHI=InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 INCHIAUX=TUBQDCKAWGHZPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939620 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939620 SCANS=5839 44.979301 20337.820312 45.033298 9519.139648 52.916801 2097.899902 52.9175 3420.919922 52.918301 12149.629883 52.919201 4424.180176 71.989998 41863.21875 77.038902 4095.830078 89.059402 22459.240234 104.049202 34077.800781 133.085693 4217.359863 134.059906 5007.810059 136.021301 236777.734375 152.982498 1668.209961 166.985596 9474.110352 167.993393 15250.269531 179.393402 2276.570068 179.993393 6056706.5 180.595306 2799.090088 180.996002 118390.046875 198.003998 83105.9375 211.965607 138642.734375 238.976105 7609.319824 END IONS BEGIN IONS TITLE=CCMSLIB00013939621 PEPMASS=238.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-(Thiocyanatomethylthio)benzothiazole (TCMTB)_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N#CSCSC1=NC2=CC=CC=C2S1 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48.983601 12054.919922 52.9179 12686.450195 52.918999 7995.549805 62.999199 42006.96875 78.994102 902133.1875 81.009804 11282.55957 82.944702 318526.9375 93.009697 88020.84375 96.960197 21689.740234 97.004601 57113.621094 98.983902 15673.969727 109.004799 6398.209961 111.020401 17119.599609 112.999603 24873.300781 127.015297 1634726.25 128.018906 8037.569824 142.987198 4604.22998 169.997894 19496.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013939631 PEPMASS=256.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichlorfon; Dylox; Metriphonate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)C(O)C(Cl)(Cl)Cl INCHI=InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 INCHIAUX=NFACJZMKEDPNKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939631 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939631 SCANS=5850 46.967899 182416.15625 48.983601 19165.5 62.999199 56359.289062 78.994102 723149.4375 82.944702 451621.96875 93.009697 56469.289062 97.004601 48196.890625 98.983902 16941.929688 112.999496 21706.890625 127.015297 606988.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013939632 PEPMASS=256.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trichlorfon; Dylox; Metriphonate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)C(O)C(Cl)(Cl)Cl INCHI=InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 INCHIAUX=NFACJZMKEDPNKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939632 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939632 SCANS=5851 46.967899 242965.375 48.983601 22755.179688 52.917702 15538.540039 62.999199 53835.339844 78.994102 436266.3125 81.009697 12020.929688 82.944702 565884.75 93.009697 27239.519531 97.004601 28763.380859 98.983902 15030.820312 112.999603 17416.210938 127.015297 180421.375 142.987106 13546.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013939633 PEPMASS=256.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trichlorfon; Dylox; Metriphonate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)C(O)C(Cl)(Cl)Cl INCHI=InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 INCHIAUX=NFACJZMKEDPNKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939633 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939633 SCANS=5852 46.967899 198249.375 62.999199 31360.630859 78.994102 417797.75 82.944702 442730.375 93.009697 37349.789062 97.0047 26057.669922 127.015297 642276.1875 147.676193 17194.519531 147.695999 21517.220703 147.704803 19451.689453 END IONS BEGIN IONS TITLE=CCMSLIB00013939634 PEPMASS=732.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinosyn-A_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 INCHIAUX=SRJQTHAZUNRMPR-UYQKXTDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939634 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939634 SCANS=5853 52.9161 3990.870117 52.917198 27158.900391 52.9188 17813.439453 52.919701 12314.69043 97.064598 8272.070312 98.096298 20480.080078 99.043701 3326.52002 99.080101 3630.48999 142.122498 3883731.75 143.125793 67994.171875 154.658798 3586.330078 154.677597 3604.699951 157.086105 3618.540039 160.133301 5529.439941 189.112198 21451.830078 457.990692 2759.52002 732.464905 6173.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013939635 PEPMASS=732.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinosyn-A_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 INCHIAUX=SRJQTHAZUNRMPR-UYQKXTDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939635 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939635 SCANS=5854 46.064999 4441.569824 52.9188 6399.100098 57.033298 7391.240234 59.048901 13467.419922 69.069603 18850.210938 71.048897 4181.720215 72.044197 6859.859863 72.080597 5674.700195 75.039597 3241.899902 75.0438 52876.058594 79.054001 3073.0 83.085297 5666.350098 85.064697 3554.27002 95.085197 3257.120117 97.064598 98613.75 98.096199 163384.875 99.0438 81915.546875 99.0802 75451.40625 101.059502 39779.238281 113.059601 4933.950195 115.0755 4717.180176 124.112 6430.919922 125.059502 18692.199219 129.090805 21354.189453 131.070404 3145.169922 142.122498 3568347.75 143.125793 75950.617188 144.138199 3204.840088 145.085693 30018.080078 154.660995 3102.590088 157.085907 57960.648438 160.133102 45193.449219 189.112106 81951.609375 225.091705 3722.899902 END IONS BEGIN IONS TITLE=CCMSLIB00013939636 PEPMASS=732.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinosyn-A_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 INCHIAUX=SRJQTHAZUNRMPR-UYQKXTDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939636 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939636 SCANS=5855 57.033298 22642.230469 59.048901 30650.429688 69.069603 59601.429688 72.044098 22469.619141 75.0438 103005.6875 97.064499 236911.265625 98.096199 510471.5625 99.0438 130504.40625 99.0802 144010.703125 101.059502 91142.46875 125.059502 63747.550781 129.090805 27014.380859 142.122498 2047407.75 143.125793 41515.96875 145.0858 43582.859375 157.0858 46990.050781 160.133102 37247.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013939637 PEPMASS=732.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinosyn-A_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 INCHIAUX=SRJQTHAZUNRMPR-UYQKXTDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939637 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939637 SCANS=5856 43.0177 25205.630859 52.917599 20409.810547 55.054001 28609.470703 57.033298 32336.080078 59.048901 43445.628906 67.054001 24219.740234 69.069603 86493.34375 71.048897 42095.488281 72.044098 36703.640625 72.080498 22211.609375 75.0438 91472.140625 79.054001 30426.710938 83.085197 23242.310547 85.064499 22513.449219 97.064499 288571.40625 98.096199 761656.875 99.0438 120700.179688 99.0802 135394.328125 101.059502 102737.09375 113.059502 19662.650391 124.1119 27457.240234 125.059502 58453.96875 142.122498 1044252.25 143.1259 20015.929688 145.0858 22176.070312 155.085403 39328.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013939638 PEPMASS=732.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinosyn-A_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 INCHIAUX=SRJQTHAZUNRMPR-UYQKXTDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939638 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939638 SCANS=5857 43.017601 37428.691406 55.054001 48007.121094 56.049301 32125.789062 57.033199 38138.730469 59.048901 50117.390625 67.054001 39860.078125 69.069603 98364.96875 71.048897 56622.421875 72.044098 44005.800781 72.080498 27874.960938 75.0438 68559.578125 79.054001 44060.929688 97.064499 244223.46875 98.096199 829889.375 99.0438 83363.296875 99.0802 84385.773438 101.059402 86477.023438 124.1119 27414.429688 125.059601 31151.560547 142.122498 435869.03125 155.085403 55446.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013939639 PEPMASS=732.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinosyn-A_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC 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99.0438 50389.589844 99.0802 40836.488281 101.059502 60967.5 124.1119 19641.330078 129.069702 29243.289062 141.069794 29716.869141 142.122498 146601.734375 153.069794 33023.480469 154.077393 20815.0 155.085403 54563.558594 END IONS BEGIN IONS TITLE=CCMSLIB00013939640 PEPMASS=732.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spinosyn-A_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC 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TITLE=CCMSLIB00013939641 PEPMASS=212.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-urea_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN2CCNC2=O)C=N1 INCHI=InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) INCHIAUX=ADWTYURAFSWNSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939641 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939641 SCANS=5860 50.366699 1050.97998 52.916599 1070.189941 52.9174 3420.889893 52.9179 4648.939941 52.918499 4757.279785 52.919201 9921.610352 52.9198 2629.149902 53.745201 1745.52002 60.598598 1475.930054 61.3507 973.349976 67.053398 1007.559998 85.039299 2627.429932 87.653397 1875.699951 99.048599 1326.339966 99.054901 462123.625 109.682404 1020.469971 111.778999 1010.02002 113.091003 1032.040039 114.010498 2259.129883 122.6987 763.359985 126.0103 84584.851562 127.019203 8721.040039 128.025894 1952897.625 158.718994 1623.540039 169.016403 3213.719971 169.052902 13421.589844 176.081604 21592.939453 194.047501 5323.399902 195.013107 937.77002 195.031998 65869.21875 195.051407 1714.089966 211.298904 9719.259766 212.058594 7556037.5 212.822006 9267.339844 213.060196 2685.649902 218.392807 1009.26001 END IONS BEGIN IONS TITLE=CCMSLIB00013939642 PEPMASS=212.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-urea_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN2CCNC2=O)C=N1 INCHI=InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) INCHIAUX=ADWTYURAFSWNSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939642 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939642 SCANS=5861 99.054901 1231295.25 114.010201 62444.199219 126.010201 896700.625 128.025894 4480378.5 169.052597 61645.910156 176.081696 109802.578125 195.031998 125538.8125 212.058594 1185152.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939643 PEPMASS=212.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-urea_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN2CCNC2=O)C=N1 INCHI=InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) INCHIAUX=ADWTYURAFSWNSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939643 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939643 SCANS=5862 56.049099 133348.375 65.0382 77627.539062 70.028397 63759.269531 71.059998 31545.660156 85.0392 38809.769531 90.033401 86671.328125 92.049103 232966.9375 93.0569 185248.265625 96.043999 48762.789062 98.999199 37925.148438 99.054901 967204.6875 106.064796 37271.988281 107.059998 58329.578125 110.059601 80441.6875 114.010101 283224.46875 123.054901 23935.339844 126.010201 1623375.0 127.017998 164637.234375 128.025803 3415308.5 133.075699 87386.320312 142.005096 31177.240234 144.020706 63198.101562 169.016006 21116.300781 169.052399 34301.78125 176.081497 69296.25 194.047806 36697.679688 195.031693 39625.769531 212.058304 76117.992188 END IONS BEGIN IONS TITLE=CCMSLIB00013939644 PEPMASS=212.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-urea_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN2CCNC2=O)C=N1 INCHI=InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) INCHIAUX=ADWTYURAFSWNSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939644 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939644 SCANS=5863 42.0336 33717.640625 56.049099 245685.875 65.0382 293222.09375 70.028397 147367.765625 78.033501 43012.359375 80.049103 44962.851562 90.033401 297080.3125 91.041298 65708.570312 92.049103 437226.0 93.0569 375022.03125 96.043999 208639.296875 98.999199 212276.5625 99.054901 590425.25 106.064796 44730.210938 107.059998 58575.769531 109.051903 51896.789062 110.0597 102320.132812 114.010101 337363.4375 126.010101 1103360.75 127.017998 305619.53125 128.025803 1352910.25 133.075699 44501.828125 141.021103 43636.679688 144.020706 75881.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013939645 PEPMASS=212.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-urea_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN2CCNC2=O)C=N1 INCHI=InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) INCHIAUX=ADWTYURAFSWNSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939645 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939645 SCANS=5864 42.0336 77815.960938 48.9837 37090.839844 51.022598 25099.810547 53.0383 22750.210938 56.049099 329690.6875 63.022598 75658.710938 65.0382 528637.8125 65.042297 16739.390625 66.045998 25710.960938 67.041298 29414.380859 70.028397 218003.5625 71.059998 24224.199219 72.983597 114085.609375 78.033401 131019.6875 79.053802 29504.849609 80.049103 62922.761719 81.033096 35116.789062 90.033401 412450.90625 91.041199 175258.390625 92.049103 383513.125 93.0569 450246.28125 95.048698 22469.75 96.043999 405844.6875 98.999199 454732.125 99.054901 338644.625 101.0149 19441.789062 105.044403 21000.730469 106.064697 27627.980469 107.059998 38431.550781 108.043999 29425.730469 109.051804 139888.796875 110.059601 63727.730469 114.010101 235201.203125 118.052101 25697.5 123.054901 20460.089844 126.010101 509153.96875 127.017899 331852.25 128.025803 417215.375 141.020996 53075.289062 144.020706 48389.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013939646 PEPMASS=212.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid-urea_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN2CCNC2=O)C=N1 INCHI=InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) INCHIAUX=ADWTYURAFSWNSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939646 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939646 SCANS=5865 42.033501 114499.882812 48.983601 46045.101562 51.022598 68629.132812 53.0382 27836.740234 56.049099 279599.4375 63.022499 128268.65625 64.030403 40135.058594 65.0382 493525.8125 66.045998 46626.871094 67.041199 46522.839844 70.028297 190852.609375 72.983498 287065.71875 78.033401 207581.3125 80.049004 48161.039062 81.033096 24593.980469 90.033401 274883.25 91.041199 217772.515625 92.049004 233462.8125 93.0569 295679.53125 95.048698 32922.429688 96.043999 424480.75 98.999199 412766.78125 99.054802 128666.609375 105.044296 25276.640625 109.051804 150369.71875 110.059601 26967.660156 114.010101 105185.929688 126.010101 136728.234375 127.017899 190939.78125 128.025803 79689.460938 141.020996 30567.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939647 PEPMASS=212.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Imidacloprid-urea_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN2CCNC2=O)C=N1 INCHI=InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) INCHIAUX=ADWTYURAFSWNSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939647 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939647 SCANS=5866 41.0257 29463.890625 42.0336 82162.726562 48.9837 39140.808594 51.022598 130675.320312 56.049099 185265.90625 63.022598 129297.039062 64.030403 42867.410156 65.0382 291924.4375 70.028397 117868.007812 72.983498 233650.59375 78.033401 119190.117188 80.049103 32356.869141 90.033401 175799.375 91.041199 111534.960938 92.049004 227682.9375 93.0569 221440.65625 96.043999 233210.140625 98.999199 202682.9375 99.054901 272536.59375 109.051804 70014.40625 110.059601 47163.03125 114.010101 150835.0625 126.010101 478944.3125 127.017899 164095.453125 128.025803 632086.0625 144.020798 31882.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013939648 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4,5-Trimethacarb_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C)C(C)=C1 INCHI=InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13) INCHIAUX=AUQAUAIUNJIIEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939648 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939648 SCANS=5867 40.905998 23.01 41.035999 24.690001 41.381901 22.98 41.502499 36.48 42.2337 22.610001 43.134499 21.84 43.186501 24.51 43.220699 21.709999 43.2939 21.290001 43.672501 24.389999 43.783901 24.299999 44.112801 21.379999 44.371601 21.83 44.476601 23.73 44.710602 23.0 45.113701 22.74 45.811798 20.68 46.2374 23.959999 46.5891 21.950001 46.837399 22.139999 47.469299 22.4 47.607201 22.4 47.966999 21.08 48.0299 22.35 48.308601 25.280001 48.7967 23.57 49.094398 23.299999 49.292301 22.23 49.326401 23.74 49.717602 23.9 50.048801 23.77 50.072701 24.389999 50.317402 21.629999 50.457699 22.040001 50.548302 23.41 50.764099 24.389999 51.048401 26.09 51.115898 23.27 51.214401 23.4 51.542599 23.219999 51.685001 23.23 52.182701 22.76 52.410801 22.67 52.627499 23.440001 52.907398 25.08 52.916698 136.190002 52.917599 7137.259766 52.918499 7214.959961 52.919399 5415.970215 52.920101 1000.51001 53.023602 24.469999 53.057301 24.83 53.058102 23.030001 53.320099 22.24 53.654701 24.6 53.686199 21.33 54.303299 25.110001 54.373901 21.02 56.372601 23.469999 56.420898 22.25 57.8941 22.99 57.946201 23.1 58.064899 5088.419922 58.068298 21.18 58.759399 26.92 59.2174 23.110001 59.4706 26.889999 59.792198 25.74 60.000198 24.040001 60.1931 24.620001 61.1455 21.719999 61.5938 26.35 61.9492 22.73 63.262798 21.9 64.634598 25.049999 64.652496 21.43 65.2817 22.43 65.589699 25.18 65.747704 23.549999 66.368599 22.629999 66.571899 21.129999 66.654198 24.52 66.6763 24.389999 66.684898 22.190001 66.791496 24.549999 66.945297 23.219999 69.783897 24.700001 70.419296 21.559999 70.6623 22.790001 70.889198 23.24 71.327904 22.290001 71.926804 23.969999 72.060303 24.74 72.702797 25.290001 72.892097 34.110001 73.236603 23.33 74.236702 22.290001 74.634201 23.07 75.440399 23.99 76.034897 62.619999 76.038902 65226.390625 76.043503 55.299999 76.114502 24.6 76.375999 23.889999 77.754097 23.51 78.033897 22.6 78.480904 24.879999 79.1194 22.85 79.516899 26.34 79.726303 24.34 80.605301 24.68 80.712402 24.540001 80.813301 23.879999 81.020798 24.85 81.655197 24.23 82.546303 24.93 82.803101 23.209999 83.030899 25.700001 83.659798 23.610001 84.191498 24.84 84.301804 24.92 85.486 23.01 85.769997 23.02 86.460197 22.73 87.171303 22.02 87.202103 23.66 88.249603 25.870001 89.059502 34.369999 89.440201 26.85 89.751503 35.720001 90.641197 24.969999 91.048698 24.6 91.053802 63632.769531 91.059601 61.830002 91.300598 23.309999 91.656799 23.98 92.253304 27.08 92.8405 23.610001 93.2295 21.83 93.444099 26.17 94.793297 22.209999 94.893097 23.700001 95.501503 24.719999 95.514999 22.6 95.998497 26.309999 96.409798 22.85 96.857498 25.030001 98.157204 20.870001 99.430099 24.290001 100.594803 22.67 100.6474 27.27 101.5112 24.73 102.959602 22.23 103.461197 22.66 103.954002 23.440001 104.587601 23.02 104.782799 25.42 104.916 24.26 105.026703 3521.22998 105.033096 136961.375 105.426903 27.129999 105.868103 22.5 106.261002 24.23 106.795502 33.93 106.9739 23.48 107.049301 35.169998 107.341698 24.129999 109.1008 280.179993 109.323601 23.469999 109.380997 24.98 111.584 26.610001 111.905098 23.540001 112.692101 23.35 112.988701 23.139999 113.408203 28.57 113.577202 24.360001 115.207298 26.75 116.324097 24.120001 117.168503 24.1 117.346199 27.35 118.8153 24.35 119.033798 23.540001 119.048897 316.850006 119.677803 22.4 120.031097 24.780001 120.129898 36.099998 120.310097 23.67 120.786797 24.370001 121.8311 24.32 122.072197 162.990005 123.529999 22.790001 123.6493 23.690001 124.047501 23.98 124.191498 26.360001 124.323601 24.190001 124.871399 24.209999 127.411102 22.16 128.686996 25.42 129.652496 24.549999 129.828506 24.379999 130.4133 26.530001 130.903793 24.379999 131.513901 24.530001 131.730896 25.16 132.294601 22.969999 132.484802 26.34 132.535599 29.389999 132.762207 23.719999 132.879898 26.120001 134.059204 77.709999 134.832504 23.76 135.043701 24083.230469 136.087708 37.580002 137.095703 56585.789062 137.494598 50.23 137.646805 22.219999 139.535995 40.07 139.548904 25.23 139.552902 27.120001 139.582703 26.219999 139.6064 24.139999 139.997498 28.85 140.724304 27.08 141.627106 24.719999 142.478104 25.98 143.392303 22.5 144.134796 24.92 144.782898 25.99 145.222504 26.0 145.572693 25.1 146.435806 25.4 147.379395 26.940001 147.850296 26.59 149.059692 23.799999 149.069794 25.5 150.321793 23.290001 151.2061 24.77 151.813904 23.200001 151.873306 23.620001 152.069794 91.75 154.295502 23.469999 154.677902 40.700001 155.3638 24.129999 155.977005 24.59 156.817398 23.6 157.909103 24.52 158.020203 29.450001 158.583206 23.709999 159.804703 26.02 161.192795 35.02 162.054794 684.809998 163.462494 25.610001 163.878494 22.370001 167.139999 26.120001 168.661896 24.280001 171.728302 22.74 176.069901 41.959999 176.151901 31.73 176.489395 25.27 176.9189 24.209999 179.106201 2046.839966 179.669495 24.15 179.798706 24.17 181.511505 28.620001 182.331604 23.08 182.476593 25.35 184.406403 22.700001 185.065002 23.67 185.1922 23.860001 185.636795 23.4 186.463104 23.26 187.5289 26.799999 188.569702 25.23 188.715393 24.120001 188.847504 25.719999 191.389496 23.27 191.590607 25.530001 194.082108 2647.379883 194.098694 1891.97998 194.117203 194811.0625 194.134506 1118.430054 194.150299 1254.050049 194.160706 70.010002 195.385193 24.68 195.625702 28.43 195.761307 22.49 195.847702 25.049999 197.722702 24.040001 200.542892 25.08 201.286407 23.889999 202.285004 27.860001 204.969406 38.599998 END IONS BEGIN IONS TITLE=CCMSLIB00013939649 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4,5-Trimethacarb_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C)C(C)=C1 INCHI=InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13) INCHIAUX=AUQAUAIUNJIIEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939649 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939649 SCANS=5868 43.017601 363.630005 45.033199 34.310001 45.9944 32.959999 50.808601 36.450001 52.9174 699.539978 52.918201 963.330017 52.919201 920.679993 52.919899 371.799988 52.920601 92.160004 58.0648 27176.990234 58.067799 112.339996 60.0149 33.040001 60.564098 37.790001 67.053802 801.47998 68.003502 34.689999 70.5681 33.759998 74.664703 35.509998 76.038902 23873.609375 76.043602 40.490002 77.0382 168.279999 81.0243 34.200001 81.069397 194.800003 90.9767 36.299999 91.049004 826.409973 91.053802 96738.3125 93.069603 45.68 95.048798 4142.47998 95.085098 408.299988 95.538902 39.240002 105.026703 3507.340088 105.033096 127696.703125 105.041702 211.679993 105.0448 162.630005 107.048798 11433.099609 109.1008 4211.399902 119.048897 195.309998 119.085098 780.549988 121.0644 441.279999 122.063301 34.32 122.072197 4769.350098 135.033493 1380.119995 135.043594 143443.203125 135.080002 215.229996 137.095703 41642.78125 137.493698 29.42 138.261993 36.98 149.060104 39.959999 152.070007 40.939999 154.662292 63.950001 173.862 37.549999 176.106003 61.470001 179.1064 7320.77002 187.302002 36.25 188.413406 36.380001 194.099899 42.200001 194.117294 30233.300781 196.349792 37.919998 END IONS BEGIN IONS TITLE=CCMSLIB00013939650 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4,5-Trimethacarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C)C(C)=C1 INCHI=InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13) INCHIAUX=AUQAUAIUNJIIEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939650 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939650 SCANS=5869 41.0383 255.570007 42.033501 60.200001 43.017502 527.619995 50.014801 3240.409912 51.022598 38214.78125 51.025002 480.649994 52.913799 50.380001 52.915001 76.080002 52.916302 86.110001 52.9175 119.559998 52.9188 71.089996 52.919998 47.400002 52.920898 63.259998 53.0383 258.959991 55.017502 289.369995 55.053902 167.839996 58.0284 160.0 58.0648 7958.52002 63.022598 335.019989 65.0383 20448.550781 67.053802 1027.680054 77.0382 20140.929688 78.045898 519.309998 79.053802 4228.189941 81.069504 277.359985 89.0382 247.309998 91.048302 71.690002 91.053802 62349.929688 93.069397 276.390015 94.0774 141.830002 95.043602 97.809998 95.048698 66491.429688 95.055099 152.419998 103.053802 509.75 104.061798 252.410004 105.033096 8353.450195 105.044403 21947.609375 107.041702 218.350006 107.048698 65223.210938 107.056099 66.830002 109.1008 752.859985 117.069199 49.470001 119.085098 418.369995 121.064301 1634.719971 122.072197 5317.709961 135.043701 10419.849609 135.0802 165.240005 137.095703 978.380005 147.666 10513.910156 147.671906 13029.900391 147.680298 24320.609375 147.688095 31448.050781 147.695496 18467.220703 147.703293 16280.5 147.709198 7465.580078 147.714706 1204.800049 147.7388 48.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939651 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4,5-Trimethacarb_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C)C(C)=C1 INCHI=InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13) INCHIAUX=AUQAUAIUNJIIEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939651 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939651 SCANS=5870 41.038399 84.239998 43.017601 954.659973 43.054001 110.360001 52.917 463.709991 52.917599 6794.120117 52.918701 8640.070312 52.919601 4678.939941 52.9203 283.980011 55.054001 108.93 58.0648 19807.109375 58.067799 73.370003 67.053802 2439.699951 76.039001 1487.439941 77.0382 10552.889648 79.053902 374.109985 81.069397 744.289978 91.0485 920.919983 91.053802 115218.96875 93.069504 450.410004 94.077499 125.540001 95.048698 37925.519531 95.054802 145.600006 95.085098 564.48999 103.053902 159.470001 104.061798 102.809998 105.026703 187.389999 105.033096 76850.648438 105.040802 3646.639893 105.044502 10332.099609 107.042 510.899994 107.048698 87239.242188 107.056297 76.169998 107.085197 163.380005 109.1008 5150.589844 117.069504 90.040001 119.085098 1555.73999 121.0644 1457.670044 122.072197 15238.769531 135.033707 828.27002 135.043594 110502.640625 135.080002 653.619995 137.095703 13726.080078 147.673294 82.760002 147.683899 145.380005 147.694 91.709999 147.703903 80.419998 179.106201 254.279999 END IONS BEGIN IONS TITLE=CCMSLIB00013939652 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4,5-Trimethacarb_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C)C(C)=C1 INCHI=InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13) INCHIAUX=AUQAUAIUNJIIEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939652 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939652 SCANS=5871 41.038399 215.919998 42.920601 33.889999 43.017601 870.049988 43.019402 37.380001 43.054001 175.910004 45.534 34.98 47.0098 32.990002 51.022701 267.0 52.917599 6991.540039 52.918499 6351.180176 52.919399 6404.600098 52.920101 852.380005 53.0383 32.59 55.053902 284.839996 58.0284 129.210007 58.0648 15802.599609 58.067699 40.07 61.383701 36.720001 65.0383 3138.959961 67.053802 2397.780029 69.033203 74.349998 69.069603 53.889999 77.0382 26292.419922 77.042702 60.84 78.046097 178.110001 79.053902 7999.419922 81.069397 826.599976 91.0485 862.809998 91.053802 121624.890625 91.060097 52.639999 93.069504 582.599976 94.077301 408.799988 95.043404 174.910004 95.048698 73962.953125 95.085098 266.019989 102.949898 34.75 103.053802 488.480011 104.0616 522.02002 105.033096 27767.640625 105.044403 24145.039062 105.069397 85.389999 107.042 2304.120117 107.048698 148126.40625 107.0569 69.540001 107.085098 167.720001 109.064499 63.0 109.1008 1783.069946 109.388802 38.799999 112.690804 34.689999 115.054199 43.049999 117.069504 156.919998 119.085098 912.880005 121.0644 2280.449951 122.072197 14719.129883 135.043701 30403.0 135.080093 469.420013 137.084595 86.879997 137.095703 2184.439941 139.525894 49.650002 140.770493 41.049999 147.669693 106.610001 147.680298 122.43 147.687103 62.43 147.693405 137.539993 147.703903 90.330002 147.712997 41.32 173.6017 39.740002 181.598007 35.689999 192.837097 37.419998 END IONS BEGIN IONS TITLE=CCMSLIB00013939653 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4,5-Trimethacarb_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C)C(C)=C1 INCHI=InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13) INCHIAUX=AUQAUAIUNJIIEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939653 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939653 SCANS=5872 41.0383 375.640015 43.017601 711.859985 43.054001 105.199997 51.022701 10933.540039 52.917702 8756.150391 52.9189 9284.660156 52.919899 2515.370117 53.0383 213.559998 55.017502 160.119995 55.053902 305.369995 58.0284 202.289993 58.0648 12725.740234 65.0382 23167.970703 67.053802 1379.089966 69.069603 61.419998 77.038101 40384.351562 77.042503 192.639999 78.045998 606.929993 79.053902 16444.279297 81.069504 432.470001 89.038101 99.32 91.048897 959.880005 91.053802 102398.9375 93.069504 458.980011 94.077202 332.829987 95.043098 632.809998 95.048698 100268.953125 103.053802 666.150024 104.0616 634.030029 105.033096 2416.75 105.044296 33149.390625 105.051498 81.739998 105.069298 134.259995 107.042 895.890015 107.048698 114647.25 109.100899 232.330002 115.0541 90.459999 117.069603 73.419998 119.084999 255.479996 121.0644 3003.600098 122.072197 5740.720215 135.0439 813.23999 135.080093 160.759995 137.095703 189.610001 147.664398 167.089996 147.674606 243.210007 147.685196 511.769989 147.695694 287.619995 147.7061 242.889999 154.676804 64.940002 END IONS BEGIN IONS TITLE=CCMSLIB00013939654 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4,5-Trimethacarb_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC(C)=C(C)C(C)=C1 INCHI=InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13) INCHIAUX=AUQAUAIUNJIIEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939654 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939654 SCANS=5873 41.0383 439.720001 42.0336 76.209999 43.017601 519.26001 50.014801 93.040001 51.022598 31481.990234 51.025002 243.039993 52.917702 8544.910156 52.9188 8620.0 52.9198 3640.5 52.920502 140.520004 53.0383 325.01001 55.017601 836.299988 55.053902 193.350006 58.0285 209.059998 58.0648 8879.839844 63.022598 74.610001 65.0382 38858.191406 65.041603 162.050003 67.053902 606.23999 77.038101 46723.460938 77.042603 280.920013 78.045998 1040.400024 79.053902 12355.5 81.069603 143.029999 89.0383 342.829987 91.0485 105.040001 91.053802 66693.867188 91.059502 69.220001 93.069504 300.329987 94.077202 103.019997 95.043098 560.830017 95.048698 101083.1875 95.055397 104.559998 103.053802 964.47998 104.0616 473.079987 105.044296 34122.289062 105.069504 92.839996 107.041496 62.360001 107.048698 58080.011719 107.056 82.470001 115.0541 72.029999 121.0644 2982.909912 122.072197 1368.040039 154.662598 72.510002 154.678802 50.57 END IONS BEGIN IONS TITLE=CCMSLIB00013939655 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSCC1=C(OC(=O)NC)C=CC=C1 INCHI=InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=HEZNVIYQEUHLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939655 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939655 SCANS=5874 52.918201 15059.650391 90.976402 3149.550049 107.048798 2225343.75 164.056107 4202.120117 164.070404 246285.1875 169.067795 5632.259766 194.115402 10688.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013939656 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSCC1=C(OC(=O)NC)C=CC=C1 INCHI=InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=HEZNVIYQEUHLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939656 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939656 SCANS=5875 52.918999 3190.48999 79.053802 38142.410156 95.048798 14199.910156 107.048698 2442765.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939657 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSCC1=C(OC(=O)NC)C=CC=C1 INCHI=InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=HEZNVIYQEUHLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939657 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939657 SCANS=5876 52.916698 3375.149902 52.917702 7567.810059 52.9193 9967.049805 52.919998 3701.669922 77.0382 40338.320312 79.053802 235033.984375 95.048698 109602.328125 105.044296 36212.550781 107.048698 1952250.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939658 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSCC1=C(OC(=O)NC)C=CC=C1 INCHI=InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=HEZNVIYQEUHLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939658 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939658 SCANS=5877 51.022701 12933.530273 52.9174 6134.319824 52.918201 8211.120117 58.0285 14645.200195 77.038101 149285.796875 79.053802 480497.59375 95.048698 400689.84375 105.044296 126954.21875 107.048698 1200161.875 END IONS BEGIN IONS TITLE=CCMSLIB00013939659 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSCC1=C(OC(=O)NC)C=CC=C1 INCHI=InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=HEZNVIYQEUHLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939659 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939659 SCANS=5878 51.022598 63806.398438 58.0284 24568.259766 77.038101 278546.5 79.053802 422196.1875 95.048698 720835.875 105.044296 241942.40625 107.048698 450121.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013939660 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Ethiofencarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSCC1=C(OC(=O)NC)C=CC=C1 INCHI=InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=HEZNVIYQEUHLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939660 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939660 SCANS=5879 50.014801 9990.660156 51.022598 157750.75 52.918999 15180.459961 53.0383 16837.529297 58.0285 23808.429688 77.038101 306320.4375 79.053802 205804.40625 95.048698 725558.5 105.044296 244760.9375 107.048698 118542.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013939661 PEPMASS=226.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Ethiofencarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCSCC1=C(OC(=O)NC)C=CC=C1 INCHI=InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=HEZNVIYQEUHLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939661 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939661 SCANS=5880 50.014801 30737.679688 51.022598 192960.578125 53.038399 9296.349609 58.0284 16879.759766 77.038101 142197.484375 79.053802 203307.171875 95.048698 435349.125 105.044296 145778.296875 107.048698 467946.65625 147.663895 6642.359863 147.669006 8436.490234 147.676498 22504.640625 147.686798 48456.429688 147.697495 23819.890625 147.707108 16466.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013939662 PEPMASS=330.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isofenphos-oxon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C INCHI=InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18) INCHIAUX=DZUPKTNAUCDVTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939662 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939662 SCANS=5881 98.983803 399811.0625 174.991898 111174.679688 176.988998 155276.546875 200.994705 870982.875 229.026001 3741219.0 288.099701 97394.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013939663 PEPMASS=330.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isofenphos-oxon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C INCHI=InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18) INCHIAUX=DZUPKTNAUCDVTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939663 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939663 SCANS=5882 60.080502 48287.898438 98.983803 816642.75 200.010605 181323.59375 200.994507 4271221.0 228.041901 38872.101562 229.025803 797793.125 END IONS BEGIN IONS TITLE=CCMSLIB00013939664 PEPMASS=330.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isofenphos-oxon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C INCHI=InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18) INCHIAUX=DZUPKTNAUCDVTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939664 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939664 SCANS=5883 52.9188 11725.179688 60.080399 23791.769531 95.048798 22194.400391 98.983704 824970.5625 100.988098 15044.419922 121.028099 424994.40625 157.0047 99666.046875 175.015305 113432.953125 200.010696 393523.375 200.994598 4452447.0 201.997894 20668.919922 219.005005 29979.669922 229.026001 30993.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013939665 PEPMASS=330.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isofenphos-oxon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C INCHI=InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18) INCHIAUX=DZUPKTNAUCDVTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939665 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939665 SCANS=5884 77.038399 42155.898438 95.048897 138129.234375 98.983803 815729.6875 121.028198 1949468.75 157.004807 325504.3125 175.015396 214306.59375 200.010696 360748.5625 200.994705 2480566.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939666 PEPMASS=330.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isofenphos-oxon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C INCHI=InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18) INCHIAUX=DZUPKTNAUCDVTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939666 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939666 SCANS=5885 65.0383 162567.765625 77.0382 75895.742188 92.025398 46922.300781 93.033203 89703.867188 95.048798 224482.203125 97.999802 22390.279297 98.983803 767581.375 105.044403 75006.210938 111.0438 63730.648438 120.044098 28070.390625 121.028099 2976453.5 121.038696 153008.453125 129.009705 35098.601562 138.994095 185006.15625 157.0047 460152.8125 175.015305 102558.851562 200.010498 160604.625 200.994598 826278.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939667 PEPMASS=330.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isofenphos-oxon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C INCHI=InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18) INCHIAUX=DZUPKTNAUCDVTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939667 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939667 SCANS=5886 65.0383 533618.75 77.0383 85287.9375 92.025398 184460.03125 93.033203 195400.859375 95.048897 236414.640625 98.983803 725609.3125 105.044502 73866.179688 111.0438 169766.234375 121.028198 2443915.25 121.039101 309529.125 138.994202 330366.75 157.004807 358540.09375 200.010803 37960.109375 200.994797 190873.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013939668 PEPMASS=330.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Isofenphos-oxon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C INCHI=InChI=1S/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18) INCHIAUX=DZUPKTNAUCDVTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939668 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939668 SCANS=5887 51.022598 14132.290039 65.0382 426441.34375 77.0382 53873.140625 80.973297 10873.639648 81.033203 15657.419922 92.0252 161545.734375 93.033096 75542.773438 95.048698 128345.8125 97.999802 20294.730469 98.983704 689481.3125 105.044403 41481.171875 111.043701 69794.351562 120.0205 11889.269531 120.044098 16760.990234 121.028 1339409.875 121.039001 121757.71875 129.009598 14600.009766 138.994003 105198.351562 147.686905 15388.629883 147.695099 16087.910156 157.004593 207474.046875 175.015198 88068.460938 200.010605 208355.09375 200.994598 1861257.25 219.005005 18636.869141 END IONS BEGIN IONS TITLE=CCMSLIB00013939669 PEPMASS=292.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Crufomate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)C INCHI=InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15) INCHIAUX=BOFHKBLZOYVHSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939669 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939669 SCANS=5888 52.917198 4228.299805 52.9179 7315.790039 52.918301 2201.110107 52.918999 6171.740234 52.919601 4513.52002 52.920101 1352.339966 57.069599 44657.890625 126.031197 56499.699219 222.007095 1315.650024 236.023697 549815.0625 236.128296 1133.780029 278.071198 7847.209961 290.861786 1691.310059 292.086304 2542177.5 292.193298 2848.879883 293.0896 12134.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013939670 PEPMASS=292.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Crufomate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)C INCHI=InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15) INCHIAUX=BOFHKBLZOYVHSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939670 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939670 SCANS=5889 41.038502 17994.019531 57.069698 479829.34375 108.021004 40296.320312 126.031403 843984.8125 203.997696 21807.949219 222.008194 119443.039062 236.023895 1741930.625 260.060303 58855.75 278.071014 52482.910156 292.086609 443491.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939671 PEPMASS=292.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Crufomate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)C INCHI=InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15) INCHIAUX=BOFHKBLZOYVHSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939671 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939671 SCANS=5890 41.0383 51056.050781 57.069599 599369.875 57.072899 17490.539062 95.976097 197418.390625 108.020599 114350.0 126.031097 1797229.875 203.997406 108937.507812 204.9814 28213.419922 222.007904 259495.25 222.992004 20020.900391 230.997101 31107.470703 236.023804 395914.125 260.060211 79232.546875 261.044189 17599.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013939672 PEPMASS=292.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Crufomate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)C INCHI=InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15) INCHIAUX=BOFHKBLZOYVHSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939672 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939672 SCANS=5891 41.0383 65425.550781 44.049198 11293.669922 52.9175 11020.719727 52.919201 16094.629883 57.0695 387725.28125 57.072899 12323.179688 59.999401 24404.630859 78.010002 16236.769531 78.993896 19453.089844 91.053802 24661.310547 95.975998 451027.59375 96.0205 10417.089844 96.959999 50506.898438 108.0205 96582.546875 112.015404 9405.370117 117.069504 15944.839844 119.085197 16018.429688 122.0597 10520.129883 126.031097 1528599.125 129.009796 11648.219727 129.981598 13051.610352 138.009995 12441.049805 139.005402 21948.410156 143.025497 8685.040039 152.0383 7935.220215 172.999496 24042.220703 189.957703 30348.75 202.965698 13010.900391 203.997406 72484.789062 204.981293 22101.839844 211.051407 9161.620117 222.007904 69404.367188 230.997101 44912.039062 236.023499 20312.490234 260.060486 7475.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013939673 PEPMASS=292.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Crufomate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)C INCHI=InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15) INCHIAUX=BOFHKBLZOYVHSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939673 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939673 SCANS=5892 41.0383 69048.609375 57.069599 204622.5 59.999401 68304.9375 78.994003 35282.769531 91.053802 56966.53125 95.976097 380611.53125 96.960098 64581.601562 108.0205 56684.078125 115.053902 33398.558594 117.069504 35680.109375 126.031097 876002.0 129.009903 28159.720703 139.005402 37962.53125 189.957993 36522.539062 202.965805 46217.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013939674 PEPMASS=292.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Crufomate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)C INCHI=InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15) INCHIAUX=BOFHKBLZOYVHSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939674 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939674 SCANS=5893 41.0383 62333.828125 44.049198 27266.419922 46.9678 42863.121094 57.0695 100767.648438 59.999401 118285.703125 75.022499 29792.619141 78.009903 24533.769531 78.993896 42916.511719 89.0382 18226.410156 91.053802 85803.132812 95.048698 26642.539062 95.975998 221690.703125 96.0205 16327.75 96.959999 50670.410156 98.999199 27689.109375 105.069504 16528.0 108.0205 23043.279297 110.999199 15872.099609 112.015404 24355.800781 115.053802 80863.882812 116.0616 18398.990234 117.069504 32205.679688 126.031097 382044.3125 129.009796 23532.75 139.005402 31689.019531 189.957794 20476.300781 202.965698 53490.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013939675 PEPMASS=292.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Crufomate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)C INCHI=InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15) INCHIAUX=BOFHKBLZOYVHSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939675 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939675 SCANS=5894 57.069599 219111.40625 59.999401 58564.5 65.0382 17280.550781 75.022598 26215.720703 77.0382 17785.029297 78.010002 10573.610352 78.994003 19949.929688 89.0382 21291.490234 91.053802 63895.179688 95.048698 21626.310547 95.976097 216478.953125 96.020599 9381.480469 96.960098 31820.830078 98.999298 12455.009766 112.015503 12010.269531 115.053902 61290.191406 116.061798 9290.160156 117.069504 14409.889648 126.031097 902844.0625 129.009903 11897.030273 139.005493 17191.130859 147.669693 18124.949219 147.679504 26726.179688 147.689697 33186.058594 147.696701 11755.639648 147.701904 14900.879883 147.709702 14821.259766 172.999802 9728.629883 189.957901 18052.289062 202.965805 23250.099609 203.997406 39645.191406 204.981506 12344.30957 222.007996 95753.070312 230.997192 19944.529297 236.023804 78348.5 260.060303 25189.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013939676 PEPMASS=236.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpiclonil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl INCHI=InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H INCHIAUX=FKLFBQCQQYDUAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939676 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939676 SCANS=5895 59.048901 14358.639648 179.106201 25423.330078 202.029099 59293.359375 236.998306 523230.75 237.075897 71502.5625 237.147797 15976.639648 237.185394 16360.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013939677 PEPMASS=236.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpiclonil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl INCHI=InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H INCHIAUX=FKLFBQCQQYDUAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939677 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939677 SCANS=5896 43.0177 8464.950195 59.048901 10555.990234 107.085403 8183.640137 135.080399 8663.540039 137.095901 21918.259766 161.059402 8177.049805 163.075195 17753.519531 166.052307 21631.140625 174.010406 17215.949219 191.070206 28117.460938 201.021393 23825.240234 202.029099 400306.09375 219.031998 33929.601562 219.065201 13815.679688 236.998199 148196.234375 237.232605 7571.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013939678 PEPMASS=236.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpiclonil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl INCHI=InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H INCHIAUX=FKLFBQCQQYDUAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939678 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939678 SCANS=5897 140.049393 31082.390625 166.052399 96062.046875 167.060303 24264.039062 174.010406 66106.648438 202.029205 402481.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013939679 PEPMASS=236.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpiclonil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl INCHI=InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H INCHIAUX=FKLFBQCQQYDUAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939679 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939679 SCANS=5898 43.017601 22387.099609 52.917599 7118.810059 52.9184 6056.390137 67.053902 15041.990234 79.053902 14624.200195 91.054001 17451.990234 105.069603 21219.929688 115.053902 10798.650391 139.041397 8026.100098 140.049194 169072.65625 151.018097 7607.109863 157.051895 21457.320312 165.044601 7780.799805 166.052399 111294.851562 167.060303 58872.359375 174.010406 70722.5625 175.018402 23855.039062 182.976593 6932.97998 185.070999 25021.460938 202.029205 156717.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013939680 PEPMASS=236.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpiclonil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl INCHI=InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H INCHIAUX=FKLFBQCQQYDUAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939680 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939680 SCANS=5899 43.017601 23603.490234 52.917801 8368.299805 52.9188 8947.660156 55.054001 6286.180176 67.054001 10422.870117 79.054001 21620.240234 91.053802 33842.308594 95.048798 17156.589844 105.069702 12374.370117 113.0382 9337.629883 115.053902 21244.75 138.033401 14064.179688 139.041397 36262.78125 140.049194 309843.875 146.999298 12740.75 148.007401 9922.339844 149.015106 5758.700195 151.018005 14495.429688 157.052002 62357.839844 165.044403 16435.679688 166.052307 72879.648438 167.060104 39700.671875 174.0103 51400.519531 175.017899 12315.160156 185.070602 12876.509766 202.029099 28792.830078 END IONS BEGIN IONS TITLE=CCMSLIB00013939681 PEPMASS=236.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpiclonil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl INCHI=InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H INCHIAUX=FKLFBQCQQYDUAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939681 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939681 SCANS=5900 43.017601 21720.580078 52.917099 5629.890137 52.918301 9020.110352 52.9193 10268.44043 67.054001 9393.990234 77.0382 5842.660156 79.053902 10283.75 88.030403 24558.330078 89.038101 13129.44043 91.053902 36760.671875 95.048897 18984.710938 112.030403 11528.580078 113.025703 5605.319824 113.0382 52810.238281 114.0336 7823.790039 115.053902 18969.160156 138.033493 28617.0 139.041397 42220.179688 140.049194 268330.1875 146.9991 12007.5 148.007095 9834.950195 149.014801 5417.759766 151.018204 6573.240234 157.051895 51831.789062 165.044098 15283.120117 166.052307 29134.119141 167.060104 7367.569824 174.0103 21659.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013939682 PEPMASS=236.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenpiclonil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl INCHI=InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H INCHIAUX=FKLFBQCQQYDUAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939682 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939682 SCANS=5901 43.0177 11425.0 62.014801 7492.720215 63.022598 18456.550781 65.0382 6634.870117 67.053902 6059.640137 79.053802 9980.209961 86.014702 13557.030273 87.022598 10511.69043 88.017899 3770.330078 88.030502 10818.669922 89.0383 9041.980469 91.053902 19475.480469 95.048897 10819.900391 113.0382 36983.980469 114.033699 6935.220215 115.054001 10914.910156 138.033493 16379.950195 139.041306 15439.900391 140.049103 148553.59375 146.9991 4879.240234 147.668594 15024.129883 147.673203 7892.069824 147.678406 19180.330078 147.684494 23966.230469 147.691101 27039.480469 147.695206 5633.459961 147.700806 21865.929688 147.709793 12938.929688 151.018097 3655.280029 157.052094 24926.050781 165.0448 9287.490234 166.052307 54962.601562 167.060104 22478.560547 174.010193 37144.671875 175.018097 7522.859863 185.070999 13090.230469 202.029007 93863.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013939683 PEPMASS=211.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acibenzolar-S-Methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=O)C1=CC=CC2=C1SN=N2 INCHI=InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 INCHIAUX=UELITFHSCLAHKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939683 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939683 SCANS=5902 81.069603 16996.189453 83.085098 22113.699219 95.085197 46049.421875 109.1008 33106.441406 133.1008 20195.849609 151.111496 29896.570312 175.147797 63318.988281 193.158493 28077.519531 210.999405 305857.0 211.1689 25666.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013939684 PEPMASS=211.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acibenzolar-S-Methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=O)C1=CC=CC2=C1SN=N2 INCHI=InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 INCHIAUX=UELITFHSCLAHKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939684 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939684 SCANS=5903 43.017601 10039.330078 55.053902 35535.71875 67.053802 28780.109375 69.069504 27902.730469 79.054001 5559.959961 81.069504 42548.898438 83.085098 21910.050781 91.053802 61057.460938 93.069504 19329.009766 95.085098 74368.570312 97.064499 7549.22998 97.100899 6589.720215 105.069397 11320.830078 107.085098 14554.269531 109.010498 11073.709961 109.1008 36806.320312 119.085197 23545.859375 122.018097 8873.790039 133.1008 16935.810547 134.989594 9735.200195 136.008606 13532.580078 139.974594 15207.69043 147.116898 8537.230469 151.111603 19808.660156 167.969406 12919.860352 175.148102 6552.5 210.999207 129458.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013939685 PEPMASS=211.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acibenzolar-S-Methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=O)C1=CC=CC2=C1SN=N2 INCHI=InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 INCHIAUX=UELITFHSCLAHKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939685 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939685 SCANS=5904 41.038399 7932.689941 43.0177 19223.130859 44.979198 7388.02002 52.9175 7721.220215 52.9184 2973.139893 52.919102 9639.129883 52.919998 2793.090088 55.053902 52398.339844 67.053802 52165.910156 69.069504 23749.910156 79.053902 17316.0 81.069504 52631.0 83.085197 8065.350098 91.053802 64659.769531 93.069397 19522.880859 95.048698 3257.679932 95.085098 52499.878906 105.069397 16954.330078 107.085403 12084.570312 108.002403 8837.290039 109.010399 16106.120117 109.1008 15423.169922 119.084999 8603.740234 121.010201 13707.25 122.018501 6561.779785 133.100693 8334.129883 134.989807 18435.769531 135.998306 7497.0 136.008606 74702.71875 139.974594 42111.808594 167.970093 10483.959961 210.999207 11735.290039 END IONS BEGIN IONS TITLE=CCMSLIB00013939686 PEPMASS=211.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acibenzolar-S-Methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=O)C1=CC=CC2=C1SN=N2 INCHI=InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 INCHIAUX=UELITFHSCLAHKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939686 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939686 SCANS=5905 41.0383 17023.230469 43.017601 22437.689453 52.9189 14860.419922 55.053902 64918.75 65.0383 10808.269531 67.053802 56024.929688 69.069603 11274.780273 79.053902 26588.490234 81.069504 37887.058594 91.053802 47552.800781 93.069397 11128.780273 95.048897 15227.69043 95.085098 23828.609375 96.002403 13627.320312 105.069397 13816.860352 106.994598 9651.980469 108.002403 16947.859375 109.010597 6334.799805 121.0103 18589.119141 134.989594 5321.819824 136.008499 114315.78125 139.974594 30277.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013939687 PEPMASS=211.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acibenzolar-S-Methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=O)C1=CC=CC2=C1SN=N2 INCHI=InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 INCHIAUX=UELITFHSCLAHKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939687 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939687 SCANS=5906 41.0383 21748.25 43.017601 22956.210938 52.9175 7837.720215 52.9184 5433.120117 52.919102 4098.419922 52.919899 3752.620117 53.0383 4568.850098 55.053902 57942.96875 57.9869 4961.160156 63.0228 5991.120117 65.0383 20755.390625 67.053902 48031.449219 68.978996 18263.369141 69.069702 3232.080078 78.046204 3329.72998 79.053902 23881.900391 81.069504 20191.75 81.9869 17355.720703 91.053802 36935.738281 95.048798 21290.050781 95.085297 9145.740234 96.002403 21401.970703 98.983803 4398.589844 105.044296 4369.319824 105.069603 4735.319824 106.995003 6085.709961 108.002296 14528.950195 121.0103 13072.94043 136.008606 80067.367188 139.974792 9536.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013939688 PEPMASS=211.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acibenzolar-S-Methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=O)C1=CC=CC2=C1SN=N2 INCHI=InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 INCHIAUX=UELITFHSCLAHKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939688 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939688 SCANS=5907 41.038399 29943.019531 43.0177 22130.75 52.917999 14749.639648 52.919498 5596.450195 53.0383 8796.620117 55.053902 37030.089844 57.9869 6420.810059 63.022701 6616.799805 65.0383 19289.910156 67.053902 28513.419922 68.978996 41118.671875 77.038399 8161.069824 79.053902 23771.210938 81.069603 6811.439941 81.986801 32955.269531 91.053902 23561.449219 91.547096 2207.929932 92.979103 1889.829956 95.048798 20291.199219 96.002403 18552.820312 98.983902 5538.810059 105.044403 1655.930054 106.995003 4007.189941 108.002403 12454.509766 121.010399 7008.700195 136.008698 36100.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013939689 PEPMASS=211.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acibenzolar-S-Methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC(=O)C1=CC=CC2=C1SN=N2 INCHI=InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3 INCHIAUX=UELITFHSCLAHKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939689 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939689 SCANS=5908 41.038399 18494.599609 43.0177 18008.550781 44.979099 4330.720215 52.917801 5024.689941 53.0383 5539.049805 55.053902 33785.300781 63.022701 9308.549805 65.0383 10493.980469 67.053902 32662.720703 68.978996 36427.671875 69.069603 3904.379883 77.0383 2008.459961 79.053802 16232.040039 81.069504 14035.129883 81.986801 18179.710938 91.053802 28576.050781 95.048897 14867.679688 95.085098 12291.5 96.002502 6962.97998 105.069504 4269.709961 106.995003 3301.840088 108.002602 9680.240234 121.0103 8717.910156 136.008698 40126.570312 139.974792 7802.930176 147.666901 13770.200195 147.675201 15404.349609 147.680298 4436.02002 147.686295 31372.75 147.695007 19662.890625 147.700302 6993.169922 147.707397 15424.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013939690 PEPMASS=334.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Inpyrfluxam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC(C2=C1C(=CC=C2)NC(=O)C3=CN(N=C3C(F)F)C)(C)C INCHI=InChI=1S/C18H21F2N3O/c1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20/h5-7,9-10,16H,8H2,1-4H3,(H,21,24)/t10-/m1/s1 INCHIAUX=YTCIYOXHHQLDEI-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939690 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939690 SCANS=5909 52.917099 5626.930176 52.9175 7390.319824 52.918301 3719.429932 52.9189 1678.390015 52.919498 3069.129883 52.919899 9870.94043 159.036697 9092.959961 238.097595 19229.480469 258.103699 153589.296875 272.119598 1538.439941 278.108795 3319.780029 294.160095 162916.65625 314.166595 206542.484375 334.172699 506026.1875 334.295898 4715.669922 335.176514 8226.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013939691 PEPMASS=334.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Inpyrfluxam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC(C2=C1C(=CC=C2)NC(=O)C3=CN(N=C3C(F)F)C)(C)C INCHI=InChI=1S/C18H21F2N3O/c1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20/h5-7,9-10,16H,8H2,1-4H3,(H,21,24)/t10-/m1/s1 INCHIAUX=YTCIYOXHHQLDEI-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939691 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939691 SCANS=5910 95.059799 26548.609375 121.1007 11159.389648 159.035995 43609.050781 238.097504 282777.375 251.105301 16726.189453 258.103699 552094.9375 272.119507 27682.519531 279.13681 14976.120117 294.160187 265548.53125 314.166504 82810.726562 334.172913 18795.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013939692 PEPMASS=334.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Inpyrfluxam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC(C2=C1C(=CC=C2)NC(=O)C3=CN(N=C3C(F)F)C)(C)C INCHI=InChI=1S/C18H21F2N3O/c1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20/h5-7,9-10,16H,8H2,1-4H3,(H,21,24)/t10-/m1/s1 INCHIAUX=YTCIYOXHHQLDEI-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939692 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939692 SCANS=5911 95.059898 39996.769531 159.035995 94182.039062 211.086502 26461.5 236.081894 21449.099609 238.097397 754185.3125 251.105194 50603.078125 252.113098 42702.839844 258.103607 196427.46875 272.119507 23133.730469 279.136505 26925.179688 294.160095 60470.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013939693 PEPMASS=334.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Inpyrfluxam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC(C2=C1C(=CC=C2)NC(=O)C3=CN(N=C3C(F)F)C)(C)C INCHI=InChI=1S/C18H21F2N3O/c1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20/h5-7,9-10,16H,8H2,1-4H3,(H,21,24)/t10-/m1/s1 INCHIAUX=YTCIYOXHHQLDEI-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939693 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939693 SCANS=5912 95.059998 35095.921875 159.036102 138693.234375 210.102295 32820.261719 211.086395 44241.800781 223.073807 39118.101562 236.081696 61549.410156 237.0896 56216.410156 238.097397 547182.0 252.113098 29901.880859 264.113007 33910.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013939694 PEPMASS=334.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Inpyrfluxam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC(C2=C1C(=CC=C2)NC(=O)C3=CN(N=C3C(F)F)C)(C)C INCHI=InChI=1S/C18H21F2N3O/c1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20/h5-7,9-10,16H,8H2,1-4H3,(H,21,24)/t10-/m1/s1 INCHIAUX=YTCIYOXHHQLDEI-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939694 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939694 SCANS=5913 42.033699 9006.360352 52.9179 16048.099609 52.919601 10505.69043 91.053902 20414.929688 95.059998 24758.859375 103.054001 10834.860352 109.039398 16647.740234 115.053902 48318.949219 128.049194 16224.169922 129.069595 26180.320312 130.064804 30117.560547 139.029999 23648.839844 141.045593 11716.410156 142.064804 23432.560547 154.064896 42875.761719 155.060196 15601.959961 156.044296 8426.780273 156.080597 13454.910156 159.036194 142332.015625 166.064896 24023.630859 167.072693 53295.679688 168.067795 21770.060547 169.075699 36913.421875 170.059601 17337.339844 179.060196 17257.570312 180.080795 11083.549805 182.059799 14902.230469 182.083496 12322.589844 183.091507 27217.359375 184.0755 8873.610352 193.075897 13847.269531 194.070908 20612.820312 195.078705 9089.980469 197.070694 13480.200195 208.086594 26755.359375 210.102493 24255.039062 211.086395 25767.279297 220.086594 10074.110352 221.094696 27108.980469 222.066299 17066.75 223.073807 31580.310547 236.081802 85789.132812 237.089706 46553.628906 238.097504 168756.296875 250.097504 14484.540039 264.113312 31319.810547 END IONS BEGIN IONS TITLE=CCMSLIB00013939695 PEPMASS=334.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Inpyrfluxam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC(C2=C1C(=CC=C2)NC(=O)C3=CN(N=C3C(F)F)C)(C)C INCHI=InChI=1S/C18H21F2N3O/c1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20/h5-7,9-10,16H,8H2,1-4H3,(H,21,24)/t10-/m1/s1 INCHIAUX=YTCIYOXHHQLDEI-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939695 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939695 SCANS=5914 42.0336 19407.900391 52.918301 23000.359375 91.053802 34709.121094 95.048698 16716.160156 95.059898 16007.44043 103.053902 17166.080078 109.0392 18042.480469 115.053802 94108.8125 128.048996 21356.929688 128.061493 16245.889648 129.069504 42063.640625 130.064804 36696.0 139.0298 29505.669922 139.053894 16111.620117 140.049103 13978.580078 141.057098 9147.679688 142.064697 29151.640625 154.064697 69054.328125 155.059998 18082.539062 156.080505 11155.730469 159.036102 97025.960938 166.064697 37190.230469 167.072601 49227.691406 168.067795 38445.5 169.075699 30816.550781 170.059402 15349.709961 179.059998 21712.669922 180.080505 20100.759766 181.075195 11989.049805 182.083496 14281.290039 183.091599 13937.5 193.075607 10354.75 194.070908 37624.421875 208.086594 39582.128906 210.102097 10839.410156 221.094498 16869.089844 222.066101 16076.629883 223.073593 14913.830078 236.081497 67115.523438 237.0896 12209.530273 238.097504 27485.619141 249.0896 12363.280273 264.112915 9434.780273 END IONS BEGIN IONS TITLE=CCMSLIB00013939696 PEPMASS=334.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Inpyrfluxam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1CC(C2=C1C(=CC=C2)NC(=O)C3=CN(N=C3C(F)F)C)(C)C INCHI=InChI=1S/C18H21F2N3O/c1-10-8-18(2,3)12-6-5-7-13(14(10)12)21-17(24)11-9-23(4)22-15(11)16(19)20/h5-7,9-10,16H,8H2,1-4H3,(H,21,24)/t10-/m1/s1 INCHIAUX=YTCIYOXHHQLDEI-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939696 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939696 SCANS=5915 115.053703 58739.308594 154.064697 40334.441406 159.035995 87779.851562 236.081696 57324.460938 237.089706 30210.240234 238.097397 424025.25 258.103699 76236.820312 264.113007 28399.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013939697 PEPMASS=336.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3 INCHIAUX=RBNIGDFIUWJJEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939697 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939697 SCANS=5916 52.917702 9543.269531 52.9184 3028.02002 52.9193 9373.179688 52.920101 3831.870117 95.048897 4577.319824 105.033096 851177.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939698 PEPMASS=336.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3 INCHIAUX=RBNIGDFIUWJJEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939698 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939698 SCANS=5917 77.038399 8337.929688 95.048798 27045.130859 105.033096 847760.375 208.068604 5105.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013939699 PEPMASS=336.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3 INCHIAUX=RBNIGDFIUWJJEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939699 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939699 SCANS=5918 52.917702 10906.740234 52.918301 3235.120117 52.9189 8173.850098 52.9198 4954.850098 77.0382 29540.689453 95.0429 2600.290039 95.048698 83897.226562 105.033096 737045.6875 105.045097 28812.759766 154.662598 3706.780029 END IONS BEGIN IONS TITLE=CCMSLIB00013939700 PEPMASS=336.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3 INCHIAUX=RBNIGDFIUWJJEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939700 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939700 SCANS=5919 51.022701 11247.629883 52.917702 7816.72998 52.918598 16828.880859 77.0382 72393.96875 95.042702 4310.850098 95.048698 201671.0625 105.033096 488875.15625 105.044502 64164.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013939701 PEPMASS=336.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3 INCHIAUX=RBNIGDFIUWJJEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939701 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939701 SCANS=5920 51.022598 22284.660156 52.917198 10609.110352 52.917999 3308.76001 52.9188 7977.509766 52.919701 9258.509766 77.0382 120353.960938 95.048698 323271.65625 105.033096 235612.734375 105.044403 110311.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013939702 PEPMASS=336.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flamprop methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3 INCHIAUX=RBNIGDFIUWJJEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939702 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939702 SCANS=5921 51.022598 46517.28125 52.918098 8559.150391 52.918999 11442.30957 77.0382 143805.203125 95.048698 349460.34375 105.033096 93637.296875 105.044296 117338.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013939703 PEPMASS=336.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flamprop methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1 INCHI=InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3 INCHIAUX=RBNIGDFIUWJJEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939703 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939703 SCANS=5922 50.0149 5661.879883 51.022598 44806.949219 77.0382 92526.179688 95.048698 210433.921875 105.033096 293565.78125 105.044403 72604.421875 147.663605 11641.129883 147.673492 25203.939453 147.684006 46443.75 147.695007 30632.359375 147.705093 25308.800781 147.714493 9098.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013939704 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(CC1=CN=C(Cl)C=C1)C(C)=NC#N INCHI=InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 INCHIAUX=WCXDHFDTOYPNIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939704 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939704 SCANS=5923 56.049099 1820049.0 126.010201 2719598.75 181.052597 108195.570312 187.097794 148047.09375 223.0746 5464350.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939705 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(CC1=CN=C(Cl)C=C1)C(C)=NC#N INCHI=InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 INCHIAUX=WCXDHFDTOYPNIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939705 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939705 SCANS=5924 56.049198 1792504.75 56.052502 71130.976562 56.054001 47640.238281 72.9841 6583.370117 90.033501 67392.539062 91.041496 7559.709961 98.999397 26968.240234 125.660301 6458.370117 126.010201 6039558.0 126.361397 6730.589844 144.020905 35917.539062 146.071198 10145.660156 151.005707 7873.990234 155.036804 13332.5 181.052597 44810.019531 187.097595 55080.460938 196.063599 15479.44043 206.047897 20695.080078 223.074402 178300.734375 225.042694 7325.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013939706 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(CC1=CN=C(Cl)C=C1)C(C)=NC#N INCHI=InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 INCHIAUX=WCXDHFDTOYPNIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939706 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939706 SCANS=5925 52.9175 5407.180176 52.9184 7926.589844 52.919399 7947.100098 55.028801 4595.899902 56.049198 1257334.375 56.052502 48364.929688 56.054001 32071.609375 63.022701 24504.460938 65.0383 12039.379883 72.983803 24218.089844 80.049202 8846.879883 81.033203 47216.480469 90.033501 652738.1875 91.041298 92139.15625 98.999298 332718.15625 108.044098 40283.820312 119.060303 5351.830078 125.660202 7235.259766 126.010201 6082572.0 126.362 6906.589844 144.020798 191015.75 145.075699 3667.330078 146.070999 7798.819824 151.0056 4945.439941 155.036804 4907.779785 170.070694 4176.240234 181.052597 12616.349609 187.097794 7388.399902 END IONS BEGIN IONS TITLE=CCMSLIB00013939707 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(CC1=CN=C(Cl)C=C1)C(C)=NC#N INCHI=InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 INCHIAUX=WCXDHFDTOYPNIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939707 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939707 SCANS=5926 42.0336 3401.840088 48.983799 4027.929932 52.9184 10939.799805 52.9193 5619.359863 55.028801 4981.830078 56.049198 937695.6875 56.052502 35287.679688 56.054001 23985.150391 63.022598 134526.234375 64.017899 11291.089844 65.0382 45008.328125 72.983597 186061.828125 74.999397 4941.75 80.049103 26186.050781 81.033203 117292.742188 90.033501 1568484.75 91.041298 321664.625 98.999298 1322785.25 106.028603 3273.030029 108.044098 110881.273438 119.060204 4716.910156 125.661797 6296.910156 126.010201 3641490.25 126.360603 5551.319824 144.020798 231033.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013939708 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(CC1=CN=C(Cl)C=C1)C(C)=NC#N INCHI=InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 INCHIAUX=WCXDHFDTOYPNIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939708 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939708 SCANS=5927 56.049198 690800.125 56.052502 25822.789062 63.022598 361270.65625 64.017899 47769.070312 65.0382 67965.59375 72.983597 804442.6875 80.049103 28639.939453 81.033096 124101.320312 90.033501 1652878.125 91.041298 498581.25 98.999298 2068835.125 108.044098 113970.359375 126.010201 1481831.0 144.020798 125349.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939709 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acetamiprid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(CC1=CN=C(Cl)C=C1)C(C)=NC#N INCHI=InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 INCHIAUX=WCXDHFDTOYPNIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939709 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939709 SCANS=5928 48.9837 61913.089844 56.049198 481863.40625 63.022598 564498.1875 64.017899 114078.21875 64.030403 39641.75 65.0383 68616.492188 72.983597 1797574.75 81.033203 82862.570312 90.033501 1092474.125 91.041298 490886.03125 98.999298 1817817.375 108.044098 66554.960938 126.010201 445580.53125 144.020798 43675.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013939710 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetamiprid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(CC1=CN=C(Cl)C=C1)C(C)=NC#N INCHI=InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 INCHIAUX=WCXDHFDTOYPNIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939710 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939710 SCANS=5929 46.967999 58288.859375 48.9837 82525.273438 56.049198 550910.25 62.014801 47289.621094 63.022598 411017.5 64.017799 103968.226562 64.030403 48146.359375 65.0383 38209.789062 72.983597 1495972.375 81.033096 86546.976562 90.033501 842189.0 91.041298 275682.0625 98.999199 1023692.1875 108.044098 74144.8125 126.010201 1777703.25 144.020798 106339.867188 END IONS BEGIN IONS TITLE=CCMSLIB00013939711 PEPMASS=282.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,5-Dichloro-2h-octyl-3(2H)-isothiazolone (DCOIT)_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCN1SC(Cl)=C(Cl)C1=O INCHI=InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 INCHIAUX=PORQOHRXAJJKGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939711 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939711 SCANS=5930 41.038601 1699.459961 52.917301 5878.169922 52.918301 9921.469727 52.918999 6245.850098 52.919899 5936.549805 57.069698 177466.984375 71.085403 203115.734375 95.085297 2157.189941 99.0438 1350.22998 109.101196 2445.550049 154.676102 1507.329956 169.907196 2560.909912 169.922897 904856.625 250.178207 30940.949219 281.249695 1532.069946 281.295898 6136.870117 282.048492 355378.25 282.171814 2485.01001 282.205414 26128.130859 282.279388 11562.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013939712 PEPMASS=282.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,5-Dichloro-2h-octyl-3(2H)-isothiazolone (DCOIT)_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCN1SC(Cl)=C(Cl)C1=O INCHI=InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 INCHIAUX=PORQOHRXAJJKGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939712 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939712 SCANS=5931 41.0383 54821.890625 43.054001 78800.78125 52.9175 3172.389893 55.054001 3160.639893 57.069599 289128.21875 57.074501 3626.689941 69.069702 6920.109863 71.085197 216602.25 81.069603 8799.209961 83.085297 3313.370117 95.085297 12197.730469 169.922897 776618.0 250.178696 7944.910156 281.296387 5449.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013939713 PEPMASS=282.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,5-Dichloro-2h-octyl-3(2H)-isothiazolone (DCOIT)_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCN1SC(Cl)=C(Cl)C1=O INCHI=InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 INCHIAUX=PORQOHRXAJJKGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939713 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939713 SCANS=5932 41.0383 84327.273438 43.054001 110793.226562 52.9174 9391.660156 52.9188 6894.560059 52.919701 11359.700195 55.054001 11643.099609 57.069599 227904.125 69.069603 12762.929688 71.085197 74037.71875 81.069702 8962.280273 95.085197 4344.339844 126.916901 10820.459961 134.953796 12556.570312 151.912292 4159.359863 169.922897 541467.5 281.295807 3460.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013939714 PEPMASS=282.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,5-Dichloro-2h-octyl-3(2H)-isothiazolone (DCOIT)_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCN1SC(Cl)=C(Cl)C1=O INCHI=InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 INCHIAUX=PORQOHRXAJJKGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939714 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939714 SCANS=5933 41.0383 95986.648438 43.054001 103485.382812 52.918301 21194.130859 55.054001 20781.929688 57.069599 133563.84375 71.085197 16315.469727 82.944702 8790.639648 126.916901 30398.609375 134.953903 56754.199219 151.912292 17032.240234 169.922897 293716.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013939715 PEPMASS=282.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,5-Dichloro-2h-octyl-3(2H)-isothiazolone (DCOIT)_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCN1SC(Cl)=C(Cl)C1=O INCHI=InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 INCHIAUX=PORQOHRXAJJKGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939715 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939715 SCANS=5934 41.0383 99464.226562 41.040401 3622.02002 43.0177 10270.639648 43.054001 83256.976562 44.012798 11610.830078 52.917702 15613.740234 52.919498 10659.849609 55.053902 20959.419922 57.0695 67971.921875 59.989899 6420.77002 67.054001 9804.610352 78.940002 10567.549805 79.053902 2279.050049 81.069702 3533.22998 82.944603 23798.880859 90.940102 6009.439941 91.9478 6521.620117 97.075699 6400.310059 107.940002 10929.780273 122.939796 3035.600098 126.916801 28271.859375 134.953705 95374.617188 151.912094 17892.830078 169.922699 109397.46875 END IONS BEGIN IONS 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233.108994 12650.200195 320.152588 83986.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013939727 PEPMASS=320.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 INCHIAUX=XWPZUHJBOLQNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939727 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939727 SCANS=5946 43.028801 8318.280273 52.917999 15157.669922 52.918999 7024.589844 59.048901 5202.390137 70.039597 1592065.875 70.044098 49767.589844 70.046303 38155.738281 81.069603 3306.23999 95.085098 25674.179688 107.085197 8723.799805 125.0149 162826.484375 139.030502 11252.69043 142.077805 3618.600098 151.030502 7428.390137 163.030502 9141.200195 177.046097 19858.150391 191.062103 7009.680176 END IONS BEGIN IONS TITLE=CCMSLIB00013939728 PEPMASS=320.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 INCHIAUX=XWPZUHJBOLQNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939728 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939728 SCANS=5947 43.017601 3277.560059 43.028801 15573.419922 52.917099 7357.580078 52.918701 9475.379883 52.919498 13418.589844 55.0541 5065.259766 59.048901 5006.709961 67.054001 5314.870117 70.039597 1475537.0 70.044098 43591.460938 70.046303 26329.669922 81.069504 2220.149902 95.085197 19639.189453 103.0541 2440.370117 107.085297 4537.089844 125.0149 233468.625 128.061905 2655.01001 139.030701 8098.339844 142.077194 12624.150391 151.030396 7785.430176 154.663193 2592.949951 163.030701 5649.100098 177.0466 7518.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013939729 PEPMASS=320.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 INCHIAUX=XWPZUHJBOLQNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939729 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939729 SCANS=5948 43.028801 27748.980469 52.917301 11971.040039 52.918201 5339.350098 52.919701 10512.490234 59.048801 9811.839844 67.053902 7930.75 70.039597 1361891.875 70.044098 33153.941406 70.046303 29001.25 89.038101 13280.080078 95.085098 9922.740234 103.053902 6439.72998 116.061798 5836.890137 125.0149 262828.75 128.061707 4918.100098 142.077393 13548.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013939730 PEPMASS=320.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 INCHIAUX=XWPZUHJBOLQNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939730 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939730 SCANS=5949 43.028801 49865.128906 52.918701 20049.099609 55.054001 7669.540039 59.048801 9506.05957 70.039597 1353625.75 70.044098 39021.171875 70.046303 23221.679688 89.0382 43061.890625 90.045998 7710.609863 98.999199 20648.130859 103.054001 7542.100098 115.053802 9553.69043 116.061699 8374.469727 125.0149 260311.34375 128.061798 10229.950195 141.069504 9619.759766 142.077606 8578.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013939731 PEPMASS=320.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 INCHI=InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 INCHIAUX=XWPZUHJBOLQNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939731 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939731 SCANS=5950 52.917999 8557.990234 52.919399 10573.209961 59.048901 6249.140137 70.039597 1246246.625 70.044098 28900.929688 70.046303 11416.599609 89.038101 35112.761719 90.046097 11967.839844 95.085098 11724.950195 98.999298 19131.679688 115.053902 8560.139648 116.061501 5110.5 125.0149 190117.53125 128.061905 5894.77002 141.069702 6030.629883 142.077301 5210.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013939732 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bendiocarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 INCHI=InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) INCHIAUX=XEGGRYVFLWGFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939732 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939732 SCANS=5951 52.917599 9059.870117 59.048801 360702.90625 81.033302 59648.910156 109.028198 3967005.25 127.038803 40850.980469 167.070297 4831647.0 224.092102 14881.639648 224.126694 15514.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013939733 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bendiocarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 INCHI=InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) INCHIAUX=XEGGRYVFLWGFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939733 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939733 SCANS=5952 52.918098 3150.850098 53.0383 16786.810547 59.048801 837799.875 59.052299 25701.609375 59.054001 17761.75 81.033096 694902.75 108.747704 8481.639648 109.028099 6352318.5 109.309898 7926.160156 121.064598 17118.320312 125.0597 2087.129883 127.038803 255229.46875 139.075195 7123.970215 149.059494 11667.990234 167.070297 491484.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013939734 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bendiocarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 INCHI=InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) INCHIAUX=XEGGRYVFLWGFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939734 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939734 SCANS=5953 41.038399 9093.049805 52.917301 3027.76001 52.918201 3872.77002 52.9193 14909.910156 53.0383 138863.046875 55.0177 4239.569824 58.0285 3386.290039 59.048801 756908.125 59.052299 20616.460938 59.054001 17320.390625 81.033096 2606045.25 81.038696 3122.77002 81.041496 7705.819824 91.053902 8063.290039 93.069504 15862.05957 95.049004 5808.709961 103.053802 8751.900391 107.012299 3541.449951 108.747597 5365.060059 109.028 4308875.0 109.309601 5567.649902 121.064499 23352.199219 127.038597 234897.984375 139.038696 5302.910156 139.074905 6534.790039 149.059601 8797.980469 167.070007 19121.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013939735 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bendiocarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 INCHI=InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) INCHIAUX=XEGGRYVFLWGFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939735 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939735 SCANS=5954 41.0383 16801.730469 43.017601 8415.429688 51.022701 11566.509766 52.917301 5028.359863 52.918499 10978.75 52.919701 7708.490234 53.0383 433175.5 53.041302 10172.009766 53.042599 8414.05957 55.017601 16273.040039 58.0285 10449.169922 59.048801 607558.0 59.052299 14563.620117 59.054001 11744.389648 77.0383 8348.769531 81.033096 4132037.5 81.038696 11294.0 91.053802 22468.849609 93.069504 16425.810547 95.048798 22041.589844 103.053902 17571.25 105.044403 5480.680176 107.012497 11742.179688 109.028 1864961.875 110.036003 6383.060059 121.064499 12693.269531 127.038597 102577.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013939736 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bendiocarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 INCHI=InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) INCHIAUX=XEGGRYVFLWGFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939736 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939736 SCANS=5955 41.0383 26557.699219 43.017601 13535.450195 51.022598 40504.71875 52.919399 8400.219727 53.0383 814045.3125 53.041302 30062.5 53.042702 17846.509766 55.017502 45820.988281 58.0284 19587.029297 59.048801 448106.15625 59.052399 9218.040039 77.0382 19626.240234 81.033096 3938490.75 81.038696 18143.070312 91.053902 30556.060547 95.048798 44333.519531 103.053902 13045.719727 105.044403 14784.179688 107.012398 14796.580078 109.028099 628013.25 110.035896 11400.280273 127.038597 28436.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013939737 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bendiocarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 INCHI=InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) INCHIAUX=XEGGRYVFLWGFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939737 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939737 SCANS=5956 41.0383 33190.710938 43.017601 17304.949219 51.022598 87956.328125 52.919498 11106.089844 53.0383 1036937.9375 53.041302 40203.578125 53.042702 25206.470703 55.017502 84125.6875 58.0284 24330.160156 59.048801 283954.59375 77.0382 31226.710938 81.033096 2833129.0 81.038696 24990.849609 91.053802 27906.339844 95.048698 58472.441406 105.044403 21068.169922 107.012299 10873.900391 109.028 180789.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013939738 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bendiocarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 INCHI=InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) INCHIAUX=XEGGRYVFLWGFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939738 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939738 SCANS=5957 43.017601 17364.660156 50.014801 14462.30957 51.022598 87753.039062 53.0383 553391.0 53.041302 16044.009766 55.017502 60060.671875 58.0284 16754.009766 59.048801 343465.75 77.0382 14495.379883 81.033096 2456485.25 91.053902 16521.730469 95.048798 31198.699219 109.028 1023354.5 127.038597 58439.929688 147.668503 19435.230469 147.678101 26911.259766 147.687805 42117.070312 147.697006 25643.580078 147.707199 22853.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013939739 PEPMASS=254.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Irgarol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1 INCHI=InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=HDHLIWCXDDZUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939739 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939739 SCANS=5958 52.9179 13666.339844 52.918999 4825.939941 52.919899 7263.140137 52.920799 953.47998 83.060699 1016.51001 91.032501 3659.76001 98.977402 1215.949951 98.983803 167173.640625 100.988197 1317.890015 116.994698 4010.209961 125.0821 1671.51001 154.6772 812.780029 176.989197 10059.230469 195.996002 13341.169922 198.080795 1396848.0 222.145096 1779.619995 239.121307 1684.130005 253.145294 1904.459961 254.143494 3123492.5 254.171707 1267.969971 255.033203 2751.580078 255.146393 7332.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013939740 PEPMASS=254.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Irgarol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1 INCHI=InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=HDHLIWCXDDZUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939740 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939740 SCANS=5959 83.060204 107134.796875 91.032303 197459.015625 98.983803 204153.09375 108.055496 63684.890625 116.027603 38245.828125 125.0821 94094.523438 156.059006 47055.140625 198.080902 4132398.75 254.1436 295449.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013939741 PEPMASS=254.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Irgarol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1 INCHI=InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=HDHLIWCXDDZUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939741 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939741 SCANS=5960 56.049301 126369.96875 74.005699 88150.203125 83.060097 621706.875 91.032204 757487.875 98.983803 199553.078125 108.055397 441753.96875 114.037102 70705.828125 116.027496 177110.4375 125.0821 233622.0625 150.077393 125731.882812 156.059006 205188.703125 198.080902 1499438.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939742 PEPMASS=254.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Irgarol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1 INCHI=InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=HDHLIWCXDDZUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939742 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939742 SCANS=5961 41.038399 54621.109375 43.0289 165861.25 56.049301 345818.90625 57.069698 45108.359375 58.064899 64035.941406 68.024101 224809.484375 74.005699 291035.375 81.044502 86814.21875 83.060204 717262.0 87.0261 61522.53125 91.032303 547599.0625 98.983803 190244.21875 108.055496 543914.5 114.037102 52288.789062 116.027603 161308.546875 125.0821 96529.398438 150.077393 57215.019531 156.059006 103100.921875 170.0495 24034.189453 198.080902 147198.984375 END IONS BEGIN IONS TITLE=CCMSLIB00013939743 PEPMASS=254.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Irgarol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1 INCHI=InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=HDHLIWCXDDZUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939743 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939743 SCANS=5962 41.0383 94251.578125 43.028801 239873.84375 55.028801 39896.171875 56.049099 420140.9375 57.0695 36856.261719 58.0648 48223.03125 68.024002 436181.75 74.005501 423593.03125 81.044403 90875.5 83.059998 352210.4375 87.025902 24256.880859 91.032097 203342.671875 98.983803 173882.09375 108.055199 274814.9375 116.027397 72552.976562 END IONS BEGIN IONS TITLE=CCMSLIB00013939744 PEPMASS=254.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Irgarol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1 INCHI=InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=HDHLIWCXDDZUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939744 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939744 SCANS=5963 41.0383 115812.546875 43.028801 272566.21875 46.994701 32646.960938 55.028801 54715.199219 56.049198 338525.0 57.069599 24358.669922 58.0648 26368.380859 68.024002 524635.875 74.005501 432570.71875 81.044403 49872.738281 83.059998 122279.109375 91.032097 63649.769531 98.983803 167678.703125 108.055298 84019.140625 116.027298 22513.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013939745 PEPMASS=254.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Irgarol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1 INCHI=InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) INCHIAUX=HDHLIWCXDDZUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939745 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939745 SCANS=5964 44.979099 14963.610352 46.994701 33147.511719 55.028801 30981.429688 56.049198 217670.796875 57.069599 24380.599609 58.0648 30790.919922 68.024002 326826.53125 74.005501 260525.84375 81.044403 40779.058594 83.059998 325468.46875 87.026001 25550.369141 91.032097 283914.625 98.983803 148169.953125 108.055298 247742.21875 114.037003 26645.509766 116.027397 82784.632812 125.082001 61626.589844 147.664703 12149.80957 147.673492 22283.619141 147.682693 33246.191406 147.688507 15919.139648 147.694305 26092.669922 147.703094 24390.25 150.077301 34506.261719 156.058899 61200.550781 170.049393 14210.730469 198.080902 209041.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013939746 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diethyltoluamide; N,N-Diethyl-3-methylbenzamide; DEET_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C(=O)C1=CC=CC(C)=C1 INCHI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 INCHIAUX=MMOXZBCLCQITDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939746 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939746 SCANS=5965 45.033199 4705.950195 52.916901 3256.540039 52.917702 4647.930176 52.9184 6236.740234 52.919102 8298.790039 52.9198 3835.340088 72.044098 44803.410156 72.080498 19535.609375 91.054497 19420.0 100.068802 2777.02002 100.075401 261425.703125 109.064796 13500.070312 119.048897 3840312.0 160.050507 4213.819824 160.111893 27739.099609 162.127502 3140.459961 176.108398 7840.200195 191.480392 6831.950195 192.076096 3380.629883 192.094498 2350.25 192.138397 8521102.0 192.8004 3889.280029 193.141403 7268.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013939747 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diethyltoluamide; N,N-Diethyl-3-methylbenzamide; DEET_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C(=O)C1=CC=CC(C)=C1 INCHI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 INCHIAUX=MMOXZBCLCQITDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939747 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939747 SCANS=5966 44.012798 63120.519531 45.033199 14456.219727 65.038696 6152.399902 72.044098 333796.28125 72.051201 6359.509766 72.080498 23228.460938 91.054001 216781.484375 93.069801 3278.689941 100.075401 363525.96875 109.064598 290657.21875 118.065102 7388.080078 118.728798 6862.819824 119.049004 6226184.5 119.059097 15201.910156 119.370499 5886.160156 120.052597 3913.870117 160.050293 18098.779297 160.111893 11814.120117 162.127808 2525.550049 164.107803 2834.100098 192.138504 625999.125 END IONS BEGIN IONS TITLE=CCMSLIB00013939748 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diethyltoluamide; N,N-Diethyl-3-methylbenzamide; DEET_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C(=O)C1=CC=CC(C)=C1 INCHI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 INCHIAUX=MMOXZBCLCQITDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939748 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939748 SCANS=5967 41.0383 28002.199219 44.012798 254774.703125 44.015202 9978.540039 44.016201 4434.830078 45.033199 6300.790039 50.014801 18023.210938 51.022701 62243.871094 53.013199 4948.279785 62.014801 14895.009766 63.022598 60807.46875 65.0382 956877.1875 65.042503 16894.179688 65.044403 21295.460938 72.043999 88707.03125 77.0383 13496.389648 89.0383 7664.029785 91.053902 2051616.125 93.069603 4794.339844 95.048798 18219.839844 100.075401 5794.439941 105.044502 5571.129883 109.064499 568279.75 118.064796 37118.660156 119.048897 453252.625 119.059898 201714.421875 147.668304 17087.759766 147.678406 19100.080078 147.687103 32368.330078 147.695801 22925.410156 147.705597 16708.369141 147.712601 4803.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013939749 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diethyltoluamide; N,N-Diethyl-3-methylbenzamide; DEET_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C(=O)C1=CC=CC(C)=C1 INCHI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 INCHIAUX=MMOXZBCLCQITDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939749 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939749 SCANS=5968 44.012798 177388.890625 44.015202 7036.410156 44.016201 2918.060059 45.033199 13908.110352 52.917599 5251.819824 52.918499 7838.149902 52.919498 6464.069824 65.0383 40331.339844 72.044098 409384.15625 72.051201 4976.02002 72.080399 10596.120117 91.053902 1659909.375 93.069603 9860.099609 100.075401 100655.148438 108.056702 2844.370117 109.064499 1357581.75 118.064903 42298.738281 118.729698 4151.100098 119.048897 3697258.75 119.059402 450069.09375 119.369904 3847.639893 160.050293 14255.780273 192.138199 16343.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013939750 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diethyltoluamide; N,N-Diethyl-3-methylbenzamide; DEET_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C(=O)C1=CC=CC(C)=C1 INCHI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 INCHIAUX=MMOXZBCLCQITDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939750 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939750 SCANS=5969 41.038502 3440.429932 44.012798 247550.875 44.015202 9147.929688 44.016201 6031.910156 44.049301 1568.150024 45.033199 12906.360352 50.015099 1699.5 51.0229 3647.659912 52.9175 5734.839844 52.918499 5514.319824 52.919498 9626.360352 53.013302 2176.709961 63.0228 4420.660156 65.0383 284820.59375 65.042503 6591.629883 65.044403 4742.640137 72.044098 202603.265625 72.051102 1627.609985 72.080399 3183.97998 77.0383 3767.159912 89.038498 3160.639893 90.046501 2644.600098 90.840797 4463.299805 91.0485 1037.790039 91.053902 3658903.75 91.267998 3458.97998 92.057198 2009.800049 93.069504 11319.259766 95.048798 7225.779785 100.075401 11049.530273 105.044701 1742.26001 105.069702 791.200012 108.056999 1679.829956 109.056999 887.150024 109.064499 1248773.0 109.345901 988.140015 111.068901 1608.430054 118.064903 78808.070312 119.048897 942715.125 119.059898 422970.15625 119.069397 2360.959961 123.080597 1419.22998 130.064804 3186.340088 132.055298 1199.290039 132.080704 975.349976 144.080307 1676.5 147.690399 843.609985 160.050293 3148.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013939751 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diethyltoluamide; N,N-Diethyl-3-methylbenzamide; DEET_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C(=O)C1=CC=CC(C)=C1 INCHI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 INCHIAUX=MMOXZBCLCQITDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939751 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939751 SCANS=5970 41.0383 12795.379883 44.012798 273350.5625 44.015202 11797.94043 44.016201 5957.0 44.049301 1802.22998 45.033199 9044.019531 50.014999 1766.939941 51.022701 8233.429688 52.917599 6216.870117 52.918701 10007.360352 52.9198 4643.129883 53.013199 3378.949951 62.014801 497.029999 63.022598 18451.710938 64.030602 632.940002 65.0382 1027972.75 65.042503 20196.050781 65.044403 23947.599609 72.043999 68352.320312 77.0382 11566.080078 89.038399 4593.259766 90.046204 3690.840088 90.837601 560.070007 90.841003 3150.75 91.048401 1192.150024 91.053902 3878474.5 91.064003 15055.349609 91.2677 2738.830078 91.270798 753.549988 91.273804 434.170013 92.057297 1233.949951 93.069504 6648.180176 95.048798 20613.050781 105.044502 7224.549805 108.057602 540.679993 109.0569 1086.930054 109.064499 484834.59375 116.049202 2251.689941 117.057198 595.23999 118.064796 63948.199219 119.048897 148977.15625 119.059998 163176.984375 119.069504 1554.72998 130.064804 3217.409912 144.080505 829.780029 END IONS BEGIN IONS TITLE=CCMSLIB00013939752 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diethyltoluamide; N,N-Diethyl-3-methylbenzamide; DEET_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C(=O)C1=CC=CC(C)=C1 INCHI=InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 INCHIAUX=MMOXZBCLCQITDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939752 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939752 SCANS=5971 41.0383 35274.789062 44.012798 277573.21875 44.015202 11505.269531 44.016201 5859.959961 44.049301 1471.469971 45.033199 6615.660156 50.0149 3435.139893 51.022701 27079.490234 52.917702 9325.759766 52.9188 7200.149902 52.9198 5967.279785 53.013199 5297.5 62.0149 2536.23999 63.022598 50580.078125 64.030502 2214.580078 65.0382 1834859.25 65.042397 17519.179688 65.044403 40795.730469 72.044098 19814.160156 77.0382 21654.060547 89.0383 6455.419922 90.0466 2543.870117 90.840202 2115.72998 91.053902 2643381.25 91.268997 1708.75 93.069504 2414.149902 95.048798 29990.160156 105.044403 10148.139648 109.064499 123549.609375 116.049004 3112.919922 118.064796 30939.240234 119.048897 19485.490234 119.060097 43257.238281 130.064804 3045.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013939753 PEPMASS=297.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazalil; Enilconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C INCHI=InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 INCHIAUX=PZBPKYOVPCNPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939753 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939753 SCANS=5972 41.037498 16733.539062 41.039001 1403.459961 41.039299 1816.869995 43.017502 2833.669922 43.017899 7741.930176 44.043499 906.23999 44.424301 1511.5 45.033401 6206.089844 48.905998 1017.01001 49.125801 897.52002 51.993198 1770.339966 52.022598 1646.630005 52.487801 1818.589966 52.557301 1867.73999 52.916302 2386.23999 52.917301 7938.850098 52.918098 2196.5 52.918598 18687.080078 52.919102 1003.77002 52.919601 3991.550049 52.919998 6932.600098 53.5117 1869.619995 54.455799 1668.52002 56.352001 1604.089966 56.513699 1926.849976 57.1945 1518.609985 61.826401 907.359985 68.468102 2055.47998 68.999199 1976.540039 69.044502 570980.375 69.048698 2661.379883 71.530701 2167.850098 74.535599 1865.359985 76.755898 1843.859985 79.330597 1452.540039 79.385399 1363.170044 81.044701 8506.75 83.992302 1312.959961 84.170799 1277.619995 87.416 1863.040039 87.511299 1720.47998 89.024902 2347.060059 94.6194 1336.069946 96.144699 1758.209961 99.814301 2019.810059 100.998299 1803.72998 109.067398 1586.969971 109.075897 204105.8125 111.643898 1306.939941 114.259003 1183.51001 114.4785 1235.540039 123.497704 2031.199951 123.7621 1887.829956 126.219704 2251.97998 138.966705 1367.170044 154.675003 2421.120117 158.976196 478329.78125 162.336197 997.450012 172.991806 37781.839844 176.0215 1335.319946 176.038696 166808.65625 181.957001 1926.780029 184.992004 63882.808594 195.995804 21220.810547 199.007401 45245.519531 200.986801 445287.71875 203.036896 1107.369995 207.460693 1332.920044 211.007507 73896.96875 229.018005 58117.671875 230.842697 2200.860107 238.0065 19111.880859 255.008804 354684.0625 255.039993 2236.439941 255.672501 2116.219971 281.627991 2528.590088 285.836395 2039.859985 295.792297 5544.649902 297.055908 8533420.0 297.131805 1761.47998 297.167786 1323.859985 298.059387 14715.5 298.326996 6007.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013939754 PEPMASS=297.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazalil; Enilconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C INCHI=InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 INCHIAUX=PZBPKYOVPCNPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939754 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939754 SCANS=5973 41.038502 306262.1875 43.0177 69568.101562 45.033401 44756.28125 69.044601 1216823.625 81.044601 201499.046875 109.075897 655768.0 158.976303 1849790.375 172.992004 309035.8125 176.038803 585375.625 184.992004 131839.46875 195.995895 52468.121094 199.007706 100262.96875 200.987 733475.8125 211.007706 84403.820312 255.009003 424991.28125 297.056091 559183.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939755 PEPMASS=297.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazalil; Enilconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C INCHI=InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 INCHIAUX=PZBPKYOVPCNPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939755 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939755 SCANS=5974 41.038399 548276.125 41.040401 14991.179688 43.0177 56571.820312 45.033298 28089.089844 53.001999 17751.789062 67.041397 14318.19043 69.044502 863643.125 81.044502 342684.15625 82.052299 50580.871094 82.064903 74872.453125 109.075798 299690.40625 129.069794 22813.279297 137.015106 20011.279297 141.069794 84274.632812 149.015198 26490.939453 150.022995 49953.558594 158.976196 1860919.25 164.038605 61787.910156 172.991898 475298.8125 175.030899 32698.740234 176.038696 348209.625 182.976303 16032.709961 184.991898 31962.939453 186.971207 54284.03125 195.996002 37459.238281 199.007507 18254.650391 200.986893 124743.328125 203.037003 14511.389648 255.008804 132203.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013939756 PEPMASS=297.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazalil; Enilconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C INCHI=InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 INCHIAUX=PZBPKYOVPCNPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939756 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939756 SCANS=5975 41.0383 527533.25 41.040401 23330.310547 41.041302 10366.129883 42.0336 17038.109375 43.017601 49392.46875 45.033298 16917.699219 52.9193 13148.530273 53.0019 24398.310547 54.0336 14419.219727 55.017601 15859.490234 55.053902 18845.910156 65.0383 8776.490234 67.041298 37897.601562 68.049202 12595.110352 69.044403 695713.875 69.048897 12373.480469 69.051003 7188.939941 80.049103 22790.150391 81.044403 338833.1875 81.056602 11191.330078 82.0522 78216.328125 82.064796 59618.320312 102.046097 41777.929688 103.054001 9672.570312 109.075699 78757.6875 115.054001 26093.25 122.999397 55914.789062 124.007202 13804.269531 125.015099 11631.780273 128.061798 10442.280273 129.044693 6441.879883 129.069595 50359.289062 137.015106 49454.988281 138.022903 50210.429688 139.054001 10065.620117 140.061996 9240.620117 141.069595 188160.140625 147.673294 7690.540039 147.684906 12945.700195 147.694794 9284.929688 149.015106 25967.179688 150.022903 36257.160156 158.976105 1653510.875 164.038498 21634.410156 168.0009 21554.919922 171.983994 9012.0 172.991806 254926.046875 175.030807 17818.009766 176.038605 110621.367188 182.976303 11081.660156 186.970993 14168.75 195.992798 18080.359375 200.986603 6749.120117 203.037003 7070.129883 255.008606 14099.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013939757 PEPMASS=297.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazalil; Enilconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C INCHI=InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 INCHIAUX=PZBPKYOVPCNPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939757 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939757 SCANS=5976 41.0383 660057.5625 42.0336 38171.5 43.017601 53277.800781 53.0019 43250.789062 54.033501 49133.640625 67.041298 72023.0625 69.044403 840885.9375 80.049202 35873.078125 81.044403 409718.84375 82.0522 97056.039062 82.064796 45835.191406 89.0383 41671.210938 98.999298 54789.101562 102.046097 101849.976562 103.053902 53410.898438 115.054001 78656.570312 122.999397 287081.3125 124.007301 98672.757812 129.069702 76106.5625 137.015106 65187.671875 138.022995 92544.132812 141.069794 268652.09375 158.976303 1614819.875 172.992004 102016.976562 END IONS BEGIN IONS TITLE=CCMSLIB00013939758 PEPMASS=297.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazalil; Enilconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C INCHI=InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 INCHIAUX=PZBPKYOVPCNPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939758 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939758 SCANS=5977 41.0383 744125.5 42.0336 68117.140625 43.017601 54289.730469 53.0019 66112.34375 54.033501 102408.0 67.041298 106953.773438 69.044403 942230.25 80.049202 49390.878906 81.044403 460612.5 82.0522 94646.328125 89.0383 222362.640625 98.999397 166626.515625 102.046204 147031.109375 103.054001 124334.960938 115.0541 162794.15625 122.999496 609079.5 124.007301 236298.3125 129.069794 66146.828125 132.960495 94684.929688 137.015305 54609.03125 138.023102 79265.578125 141.069901 242452.8125 158.976395 1100726.125 END IONS BEGIN IONS TITLE=CCMSLIB00013939759 PEPMASS=297.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Imazalil; Enilconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C INCHI=InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 INCHIAUX=PZBPKYOVPCNPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939759 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939759 SCANS=5978 53.0019 56334.578125 54.0336 72322.382812 67.041298 73734.171875 69.044403 1077417.625 72.983704 78171.789062 81.044403 532129.3125 82.0522 98879.429688 82.064796 70460.078125 89.0383 261341.40625 98.999298 102597.0625 102.046097 107427.007812 103.054001 60490.640625 109.075798 158614.140625 115.054001 125174.609375 122.999397 294543.59375 124.007202 96498.382812 129.069595 60949.609375 138.022903 60308.191406 141.069702 231260.40625 158.976105 2087966.5 172.991806 361431.59375 176.038605 206827.546875 255.008896 88815.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013939760 PEPMASS=314.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubendazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) INCHIAUX=CPEUVMUXAHMANV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939760 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939760 SCANS=5979 52.9174 7887.149902 52.918301 7895.549805 52.9189 5729.819824 52.9198 8690.540039 123.0242 3986.530029 154.663498 2637.080078 154.676697 1030.439941 282.067596 549002.125 314.093689 2342032.75 315.096985 7682.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013939761 PEPMASS=314.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubendazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) INCHIAUX=CPEUVMUXAHMANV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939761 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939761 SCANS=5980 52.917 1453.560059 52.9175 3665.939941 52.918999 1911.849976 52.919601 3791.97998 52.920101 2041.349976 123.014702 1222.790039 123.024101 54251.058594 123.034302 2122.629883 159.044205 1474.0 257.072998 998.700012 270.105408 1720.800049 280.898102 2088.459961 282.067596 2711912.0 283.070587 7825.930176 283.243805 2359.310059 314.093811 294027.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013939762 PEPMASS=314.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubendazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) INCHIAUX=CPEUVMUXAHMANV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939762 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939762 SCANS=5981 52.916901 1646.969971 52.917599 7663.430176 52.918098 5936.970215 52.918499 3699.699951 52.9193 4312.640137 52.920101 5616.209961 75.022697 789.929993 93.0336 770.440002 95.029099 6043.990234 95.143402 708.669983 113.039299 22321.869141 123.014801 1106.51001 123.023598 1274315.75 123.034401 79897.257812 123.362396 870.599976 154.6763 1202.76001 159.043198 5377.109863 160.050293 10272.849609 186.029602 24337.349609 226.077103 8648.709961 254.0728 8557.099609 257.07251 1335.76001 264.056702 1200.959961 270.104492 2140.860107 280.900085 2142.47998 282.067505 2337872.75 283.070587 4671.740234 283.243805 1710.329956 314.093414 1801.930054 END IONS BEGIN IONS TITLE=CCMSLIB00013939763 PEPMASS=314.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubendazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) INCHIAUX=CPEUVMUXAHMANV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939763 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939763 SCANS=5982 52.9174 11572.509766 52.9184 4239.299805 52.919601 10124.429688 52.9203 3286.129883 75.022598 13705.5 93.033096 11332.389648 95.028801 60217.808594 111.0438 5231.819824 113.039299 254712.015625 122.686798 4173.279785 123.023697 3232816.25 123.034401 614087.4375 123.362602 4037.820068 130.039597 8360.969727 131.047501 3429.070068 158.034607 4109.850098 159.042404 56140.109375 160.050201 34238.828125 166.065308 3937.780029 176.045197 5200.589844 184.055496 22566.560547 185.063004 3343.709961 186.029495 50128.941406 186.044403 6341.990234 199.066498 6545.859863 226.077393 37861.019531 254.072296 12554.879883 264.056488 3733.25 282.067505 630745.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939764 PEPMASS=314.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubendazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) INCHIAUX=CPEUVMUXAHMANV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939764 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939764 SCANS=5983 52.918301 9796.879883 75.022697 75968.742188 93.033302 31340.890625 95.028999 190305.90625 104.036697 14555.950195 105.044601 11005.490234 111.0439 13895.19043 113.039597 760356.125 123.024101 2343725.5 123.034897 1428742.875 130.039902 50664.460938 131.024002 11298.429688 131.047699 45683.828125 132.055695 15203.860352 147.686905 9786.160156 150.066299 14111.769531 158.035507 9564.219727 159.042801 172349.671875 160.050598 37488.839844 184.055801 67901.9375 186.028 15854.780273 186.041595 31881.919922 199.066895 19638.210938 226.077896 23377.699219 282.068207 54238.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013939765 PEPMASS=314.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flubendazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) INCHIAUX=CPEUVMUXAHMANV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939765 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939765 SCANS=5984 53.0019 16267.480469 74.014801 29366.490234 75.022598 321404.90625 77.025703 26846.800781 93.033203 52531.21875 95.0289 413267.125 103.041397 13841.950195 104.036598 104407.390625 105.044502 70326.15625 111.0438 21419.990234 113.039497 1351685.75 123.024002 1153893.875 123.035004 2174679.5 124.031998 12329.639648 130.039795 123056.953125 131.023804 25554.810547 131.047607 153253.140625 132.055405 30650.960938 150.066101 26962.869141 157.0448 18823.199219 158.038803 17641.279297 159.042603 232663.984375 160.0504 24742.890625 184.055695 79294.34375 185.063507 11750.209961 186.041199 25842.740234 199.066696 23918.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013939766 PEPMASS=314.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flubendazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=C(F)C=C1 INCHI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) INCHIAUX=CPEUVMUXAHMANV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939766 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939766 SCANS=5985 74.014801 78740.4375 75.022598 506130.28125 77.025597 82237.421875 95.028801 254830.515625 104.036499 95963.492188 105.044403 74718.25 113.039398 699193.6875 123.023804 1757091.5 123.034798 1194188.0 130.039703 56433.03125 131.047501 60782.308594 159.042496 104935.421875 184.055496 38926.351562 282.067505 1532230.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939767 PEPMASS=543.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flocoumafen_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(OCC3=CC=C(C=C3)C(F)(F)F)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 INCHIAUX=KKBGNYHHEIAGOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939767 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939767 SCANS=5986 52.917 4715.830078 52.9179 14683.44043 52.919899 14339.790039 154.678207 4804.049805 163.038605 37269.769531 291.102203 13361.509766 355.130798 23951.960938 543.178284 13664.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013939768 PEPMASS=543.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flocoumafen_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(OCC3=CC=C(C=C3)C(F)(F)F)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 INCHIAUX=KKBGNYHHEIAGOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939768 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939768 SCANS=5987 52.917599 6719.680176 52.9202 4027.209961 89.059402 7900.919922 91.053902 8703.44043 129.069702 5006.109863 154.662598 4777.149902 159.041306 39545.769531 163.038696 16025.650391 175.038803 31537.029297 291.101593 15186.080078 355.13089 37715.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013939769 PEPMASS=543.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flocoumafen_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(OCC3=CC=C(C=C3)C(F)(F)F)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 INCHIAUX=KKBGNYHHEIAGOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939769 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939769 SCANS=5988 52.917702 20548.769531 52.918301 4061.409912 52.919498 3506.290039 52.9202 5640.620117 91.053902 23035.099609 107.048897 3188.699951 129.069901 7197.580078 159.041397 186215.578125 163.038803 8117.560059 171.080597 3445.48999 175.038895 65437.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013939770 PEPMASS=543.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flocoumafen_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(OCC3=CC=C(C=C3)C(F)(F)F)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 INCHIAUX=KKBGNYHHEIAGOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939770 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939770 SCANS=5989 45.033199 3734.209961 52.917599 6269.220215 52.918999 20303.279297 52.919998 5422.930176 91.054001 18665.310547 107.049004 10288.780273 129.070007 6735.839844 159.041504 210666.328125 163.038803 6930.430176 175.039001 55307.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013939771 PEPMASS=543.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flocoumafen_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(OCC3=CC=C(C=C3)C(F)(F)F)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 INCHIAUX=KKBGNYHHEIAGOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939771 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939771 SCANS=5990 45.033298 5170.259766 52.917301 9708.900391 52.9189 20691.490234 52.920101 7893.359863 91.054001 12710.799805 95.048798 5639.470215 107.048897 19059.429688 109.044601 21163.480469 121.028503 7660.120117 129.069702 6306.089844 159.041504 189692.4375 175.038895 22835.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013939772 PEPMASS=543.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flocoumafen_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(OCC3=CC=C(C=C3)C(F)(F)F)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 INCHIAUX=KKBGNYHHEIAGOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939772 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939772 SCANS=5991 52.9175 13057.219727 52.918598 8499.599609 52.919601 13117.049805 79.053802 11544.719727 91.053902 15335.820312 95.048698 7847.399902 107.048698 19238.380859 109.044502 55233.148438 121.028099 10854.410156 128.061905 3464.449951 159.041306 140832.734375 175.039093 3797.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013939773 PEPMASS=543.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flocoumafen_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(OCC3=CC=C(C=C3)C(F)(F)F)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 INCHIAUX=KKBGNYHHEIAGOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939773 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939773 SCANS=5992 91.053902 26815.980469 107.048897 13880.580078 109.044502 33744.609375 121.028099 4999.569824 129.069504 6624.359863 147.668793 11740.759766 147.678101 22006.179688 147.686203 14261.070312 147.690308 25616.75 147.697403 6755.259766 147.700897 14330.169922 147.709396 11439.129883 159.041504 212793.390625 163.039093 8403.009766 175.039001 49150.960938 291.102997 8144.919922 355.131897 30012.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013939774 PEPMASS=116.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Methyl-3(2H)-isothiazolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1SC=CC1=O INCHI=InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3 INCHIAUX=BEGLCMHJXHIJLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939774 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939774 SCANS=5993 44.049301 5305.399902 44.979198 6881.310059 52.917999 6745.330078 52.918999 7507.799805 52.919998 742.929993 53.002201 1105.180054 57.987301 1077.449951 58.028599 5260.899902 58.994701 5689.22998 61.010502 2189.01001 70.064697 2347.129883 70.994598 31529.279297 73.010201 20333.039062 74.005501 6778.22998 84.044098 1260.859985 84.973999 5693.600098 86.9897 3819.290039 88.021103 8560.150391 98.005501 30362.109375 98.983299 993.280029 98.989502 55591.289062 100.992699 12404.740234 115.708 7272.959961 116.016098 6505106.5 116.025803 1872.030029 116.070198 14013.370117 116.106697 6218.740234 116.3255 7204.600098 END IONS BEGIN IONS TITLE=CCMSLIB00013939775 PEPMASS=116.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Methyl-3(2H)-isothiazolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1SC=CC1=O INCHI=InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3 INCHIAUX=BEGLCMHJXHIJLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939775 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939775 SCANS=5994 44.049198 55716.699219 44.979099 115817.242188 54.033501 36935.679688 58.0284 59197.511719 58.994701 24021.640625 61.0103 18510.560547 68.978996 10021.280273 69.033096 26324.919922 69.974197 23680.730469 70.994598 352060.125 73.010201 111302.390625 84.973801 93052.71875 86.989502 20952.089844 88.021103 31940.279297 98.005501 220843.609375 98.989502 250318.453125 100.992599 213186.40625 116.015999 3733776.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939776 PEPMASS=116.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-Methyl-3(2H)-isothiazolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1SC=CC1=O INCHI=InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3 INCHIAUX=BEGLCMHJXHIJLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939776 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939776 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939777 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939777 SCANS=5996 44.012798 18607.179688 44.049198 69324.328125 44.979099 279601.1875 45.9869 34018.808594 53.0019 51636.878906 54.033501 88222.578125 56.979 45628.640625 58.0284 202971.71875 58.994598 72609.59375 61.0103 22273.150391 62.005501 21180.310547 69.033096 49601.628906 69.974197 56523.890625 70.994598 514050.53125 72.997704 58152.929688 73.010201 87284.171875 84.973801 236176.15625 86.989502 23672.900391 88.021103 17576.929688 98.005501 176207.953125 98.989502 154921.65625 100.992599 534107.0 116.016098 1119271.375 END IONS BEGIN IONS TITLE=CCMSLIB00013939778 PEPMASS=116.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Methyl-3(2H)-isothiazolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" 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367.730011 127.283096 309.48999 130.925903 321.549988 141.000107 96250.46875 154.031799 34833.699219 154.122101 1886.150024 157.356705 361.790009 158.026703 83289.289062 160.607101 342.320007 161.132294 9792.660156 171.149307 841.320007 179.142807 3504.25 185.5298 290.299988 188.118607 350.040009 194.645294 367.279999 196.042496 5734.450195 196.169205 942.73999 213.354294 988.030029 214.052795 22950.029297 214.087601 21080.980469 214.126099 1226568.875 214.180099 1821.290039 214.229797 340.649994 214.252899 508738.875 214.901794 587.22998 215.129105 485.480011 218.406998 330.570007 END IONS BEGIN IONS TITLE=CCMSLIB00013939782 PEPMASS=214.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Octyl-2H-isothiazol-3-one_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCN1SC=CC1=O INCHI=InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 INCHIAUX=JPMIIZHYYWMHDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939782 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939782 SCANS=6001 41.0383 71637.320312 41.040401 3034.389893 41.041401 960.049988 43.053902 102866.007812 43.056198 4643.069824 43.057201 1534.469971 46.0648 47249.621094 46.0672 1805.859985 52.916901 922.25 52.917702 2849.610107 52.9188 3036.169922 52.919899 2850.780029 55.053902 3911.399902 57.0695 345937.0625 57.073002 11989.490234 57.074501 7234.810059 58.994801 1194.219971 67.053902 1247.869995 69.069603 3741.830078 71.085098 218982.734375 71.089897 1591.069946 71.092102 2731.469971 77.0382 28391.720703 81.069504 5037.060059 83.085197 837.609985 84.974098 679.929993 85.1008 5832.109863 95.048698 76949.867188 95.085098 23547.720703 101.745903 1363.579956 101.994301 736.27002 102.000397 1127990.375 102.256104 1387.410034 105.044403 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46.0648 59145.339844 52.9175 5536.97998 52.9184 9376.290039 52.919498 7373.22998 55.053902 10719.5 57.0695 281314.125 57.072899 8147.25 57.074501 5483.379883 58.994701 6294.330078 67.053902 9042.769531 71.085098 67630.5625 77.0382 40238.148438 81.069504 5894.97998 83.989899 4982.189941 84.9739 8212.040039 95.048698 103041.953125 95.085197 15052.009766 102.000397 829535.6875 105.044296 39430.761719 109.051903 5921.740234 110.0597 22949.630859 214.252701 12045.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013939784 PEPMASS=214.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Octyl-2H-isothiazol-3-one_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCN1SC=CC1=O INCHI=InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 INCHIAUX=JPMIIZHYYWMHDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939784 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939784 SCANS=6003 41.0383 165565.65625 41.040401 7088.660156 43.053902 158017.703125 43.056198 5968.330078 46.0648 42072.238281 52.9174 5342.589844 52.918201 7732.669922 52.919201 7584.399902 55.053902 18542.519531 56.979 8795.450195 57.0695 142175.9375 58.994598 19561.509766 67.053902 10014.330078 71.085098 11691.509766 74.005501 9247.160156 77.0382 43228.78125 83.989799 27355.550781 84.973801 26650.410156 95.048698 98470.242188 102.000397 611742.5 105.044296 36167.671875 109.051903 7989.140137 110.059799 10640.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013939785 PEPMASS=214.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Octyl-2H-isothiazol-3-one_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCN1SC=CC1=O INCHI=InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 INCHIAUX=JPMIIZHYYWMHDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939785 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939785 SCANS=6004 41.0383 160556.015625 41.040401 5624.890137 43.054001 113503.3125 43.056198 3621.889893 46.0648 28657.810547 46.994701 3049.189941 51.022701 21294.109375 52.917702 7933.709961 52.9188 8528.94043 52.9198 5144.330078 53.0131 3310.620117 55.054001 17438.160156 56.979099 30742.410156 57.069599 51548.390625 58.994701 31946.869141 67.053902 5186.370117 74.0056 12113.530273 77.0382 41689.558594 83.989899 64052.898438 84.9739 40633.589844 95.048698 77827.398438 102.000504 371805.6875 105.044296 29592.679688 109.051903 3322.679932 END IONS BEGIN IONS TITLE=CCMSLIB00013939786 PEPMASS=214.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Octyl-2H-isothiazol-3-one_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCN1SC=CC1=O INCHI=InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 INCHIAUX=JPMIIZHYYWMHDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939786 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939786 SCANS=6005 41.0383 125390.257812 41.040401 5067.399902 43.053902 60176.21875 44.012798 2626.169922 46.0648 19639.910156 46.994701 2344.959961 47.989899 3188.469971 51.022598 45818.789062 52.918201 13487.780273 52.919498 7258.02002 53.0131 3019.330078 55.017502 2754.530029 55.053902 9215.719727 56.979 55489.441406 57.0695 12896.610352 58.994598 26160.939453 74.005501 7789.620117 77.0382 36765.640625 83.989799 64836.980469 84.973801 31834.990234 95.048698 52457.109375 102.000397 150320.90625 105.044403 19848.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013939787 PEPMASS=214.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-Octyl-2H-isothiazol-3-one_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCN1SC=CC1=O INCHI=InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 INCHIAUX=JPMIIZHYYWMHDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939787 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939787 SCANS=6006 41.0383 93046.960938 43.053902 58500.28125 46.0648 22974.580078 51.022598 38002.109375 55.053902 6945.790039 56.979 45544.039062 57.0695 53331.609375 57.9869 3134.27002 58.994598 16603.820312 71.085098 5083.47998 74.005501 4685.279785 77.0382 18499.269531 83.989799 29403.699219 84.973801 17772.429688 95.048698 61346.039062 102.000397 245898.140625 105.044403 24265.109375 147.665695 15095.929688 147.674393 18238.039062 147.682999 29332.0 147.690506 29625.480469 147.700104 25520.339844 147.709 12989.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013939788 PEPMASS=359.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)OC1=CC=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1 INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) INCHIAUX=XAIPTRIXGHTTNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939788 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939788 SCANS=6007 52.917599 8323.25 52.918999 10572.830078 52.919899 9490.349609 138.994095 7670.109863 156.020905 206524.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013939789 PEPMASS=359.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)OC1=CC=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1 INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) INCHIAUX=XAIPTRIXGHTTNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939789 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939789 SCANS=6008 138.994095 50737.769531 139.006104 6267.419922 156.020706 186348.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013939790 PEPMASS=359.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)OC1=CC=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1 INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) INCHIAUX=XAIPTRIXGHTTNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939790 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939790 SCANS=6009 44.013 4331.640137 52.917801 12643.679688 52.918701 10590.799805 52.9203 5542.47998 113.014999 6118.850098 138.994202 106944.40625 154.664001 10214.799805 156.020798 85362.257812 END IONS BEGIN IONS TITLE=CCMSLIB00013939791 PEPMASS=359.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)OC1=CC=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1 INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) INCHIAUX=XAIPTRIXGHTTNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939791 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939791 SCANS=6010 44.012901 13806.219727 52.917702 7680.22998 52.918598 11309.589844 52.919201 4122.569824 113.014999 7022.120117 138.994095 130275.046875 139.005707 7513.410156 156.020599 21520.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013939792 PEPMASS=359.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)OC1=CC=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1 INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) INCHIAUX=XAIPTRIXGHTTNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939792 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939792 SCANS=6011 44.012798 9756.660156 52.917801 12396.94043 52.919102 9755.549805 52.9202 5917.120117 110.999603 4462.459961 129.009995 11216.700195 138.994095 92314.226562 139.005493 31042.740234 154.676498 4355.509766 156.021103 3399.699951 END IONS BEGIN IONS TITLE=CCMSLIB00013939793 PEPMASS=359.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Triflumuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)OC1=CC=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1 INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) INCHIAUX=XAIPTRIXGHTTNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939793 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939793 SCANS=6012 44.012901 10840.660156 52.9175 13832.370117 52.9188 4833.950195 52.919998 13189.120117 110.999199 5011.759766 129.009796 22251.009766 138.994003 44099.71875 139.005493 49585.980469 202.837494 3936.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013939794 PEPMASS=359.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Triflumuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)OC1=CC=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1 INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23) INCHIAUX=XAIPTRIXGHTTNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939794 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939794 SCANS=6013 52.9175 8721.769531 52.9189 5524.580078 52.919899 2951.649902 75.022598 10155.370117 113.014603 3037.290039 129.009796 8160.419922 138.994095 70530.117188 139.005707 17430.380859 147.664703 4262.120117 147.668503 5011.939941 147.676895 10220.19043 147.685898 10933.169922 147.690002 10925.139648 147.698593 11136.070312 147.707306 4338.930176 147.710693 4027.810059 156.020599 23752.720703 END IONS BEGIN IONS TITLE=CCMSLIB00013939795 PEPMASS=394.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etofenprox_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 INCHIAUX=YREQHYQNNWYQCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939795 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939795 SCANS=6014 52.917702 14055.69043 52.918999 5317.919922 52.919498 5030.680176 52.9203 9712.709961 57.0695 19633.230469 71.085098 26815.789062 85.1008 17861.320312 89.059402 62234.808594 97.1008 7538.200195 103.074799 5258.060059 111.116501 10075.759766 133.085602 46942.710938 135.080093 32510.5 177.111404 15721.480469 177.127106 152506.75 183.080399 8591.139648 195.122406 164554.25 209.138504 5440.029785 301.275391 7910.890137 359.201111 23618.019531 377.326508 99843.953125 394.272705 45633.789062 END IONS BEGIN IONS TITLE=CCMSLIB00013939796 PEPMASS=394.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etofenprox_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 INCHIAUX=YREQHYQNNWYQCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939796 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939796 SCANS=6015 45.033199 74224.890625 57.0695 75305.132812 59.048801 17841.580078 71.085197 71301.507812 85.1008 55567.308594 87.043602 4462.350098 89.059303 196606.359375 103.074997 9528.30957 107.048698 8949.030273 107.070198 6979.919922 133.085495 80087.882812 135.080093 58403.75 149.096207 7835.72998 151.096405 6011.299805 177.112198 8962.320312 177.127197 111110.007812 183.080307 37865.871094 189.127304 8528.790039 195.122299 33251.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013939797 PEPMASS=394.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etofenprox_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 INCHIAUX=YREQHYQNNWYQCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939797 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939797 SCANS=6016 41.038399 5183.069824 43.0541 8779.330078 45.033199 127961.65625 52.918201 26023.169922 52.920399 5126.859863 57.0695 86174.570312 59.048901 19792.849609 71.085197 60779.230469 85.1008 29107.160156 87.0438 5518.379883 89.059303 119947.65625 89.067101 4200.089844 107.048798 46429.871094 133.085495 10058.509766 135.080002 62404.96875 149.095901 13968.549805 177.127304 39120.210938 183.0802 46273.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013939798 PEPMASS=394.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etofenprox_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 INCHIAUX=YREQHYQNNWYQCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939798 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939798 SCANS=6017 41.038502 15303.860352 43.054001 19979.099609 45.033199 127751.070312 52.916698 5859.339844 52.918201 11197.019531 52.919201 16063.459961 55.0541 9895.349609 57.0695 83320.75 59.048901 12628.849609 71.085098 40593.101562 85.1008 13174.459961 89.059303 50239.011719 91.053802 14151.910156 107.041901 3806.340088 107.048798 79395.453125 135.080093 31924.470703 154.662399 4831.689941 155.084793 6113.939941 183.0802 31818.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013939799 PEPMASS=394.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etofenprox_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 INCHIAUX=YREQHYQNNWYQCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939799 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939799 SCANS=6018 41.038399 18630.119141 43.0541 20153.689453 45.033199 126354.757812 52.917599 13164.660156 52.919102 14244.530273 55.054001 16362.30957 57.0695 66344.960938 59.049 14639.30957 71.085297 18588.470703 89.059502 12302.25 91.053902 17681.019531 95.048798 4337.930176 107.048798 84547.851562 115.0541 5009.700195 135.0802 4182.22998 153.069702 3746.879883 168.056702 6101.02002 183.080307 4126.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013939800 PEPMASS=394.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Etofenprox_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 INCHIAUX=YREQHYQNNWYQCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939800 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939800 SCANS=6019 41.038399 17474.689453 43.054001 18480.320312 45.033199 115339.140625 52.918098 17317.919922 52.919102 5644.180176 52.9203 5581.970215 55.054001 8951.679688 57.069599 51828.441406 59.048901 9693.639648 91.053902 24364.289062 95.048798 10520.080078 107.042397 4176.879883 107.048798 77483.6875 153.070007 5126.970215 END IONS BEGIN IONS TITLE=CCMSLIB00013939801 PEPMASS=394.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Etofenprox_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 INCHIAUX=YREQHYQNNWYQCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939801 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939801 SCANS=6020 57.0695 41907.539062 59.048901 7501.319824 71.085098 29776.130859 85.1007 13753.849609 89.059303 46442.320312 91.053802 10247.860352 95.048798 4816.140137 107.042297 3752.080078 107.048798 62469.570312 135.080093 17811.880859 147.6689 21502.109375 147.673004 4990.97998 147.679001 24687.650391 147.683395 10465.629883 147.690201 41567.03125 147.694794 7032.060059 147.700806 22811.800781 147.705399 5581.830078 147.710495 11111.490234 177.127396 11386.040039 183.0802 20327.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013939802 PEPMASS=523.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brodifacoum_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 INCHIAUX=VEUZZDOCACZPRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939802 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939802 SCANS=6021 52.9179 22759.740234 52.919399 5642.330078 73.0644 111058.476562 145.121994 55502.828125 335.042786 8624.660156 523.086182 7824.069824 END IONS BEGIN IONS TITLE=CCMSLIB00013939803 PEPMASS=523.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brodifacoum_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 INCHIAUX=VEUZZDOCACZPRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939803 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939803 SCANS=6022 52.918999 9181.610352 55.054001 9485.620117 73.0644 134302.203125 175.038406 5743.140137 178.077698 12845.919922 189.054092 6974.439941 227.199097 4416.490234 256.123688 6180.290039 335.043304 23243.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013939804 PEPMASS=523.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brodifacoum_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 INCHIAUX=VEUZZDOCACZPRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939804 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939804 SCANS=6023 52.916801 3220.570068 52.918499 23866.460938 52.919601 4901.5 55.053902 23217.359375 73.0644 116571.398438 154.662796 7187.72998 165.069199 16820.509766 175.038605 16121.910156 178.077499 39138.238281 256.124908 17355.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013939805 PEPMASS=523.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brodifacoum_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 INCHIAUX=VEUZZDOCACZPRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939805 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939805 SCANS=6024 52.917099 8194.120117 52.918301 5857.430176 52.918999 12285.669922 52.9198 7014.200195 55.053902 35683.988281 73.0644 91130.578125 154.661697 3603.860107 165.069397 23240.419922 175.039093 6905.839844 178.077194 35345.410156 256.12439 17439.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013939806 PEPMASS=523.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brodifacoum_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 INCHIAUX=VEUZZDOCACZPRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939806 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939806 SCANS=6025 52.916901 3582.709961 52.918098 22364.109375 52.920101 10024.830078 55.053902 49261.480469 73.0644 62509.03125 154.660294 4455.310059 165.069794 18081.269531 178.077499 30352.179688 241.100494 2990.929932 255.117401 7280.120117 256.123993 3121.350098 END IONS BEGIN IONS TITLE=CCMSLIB00013939807 PEPMASS=523.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Brodifacoum_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 INCHIAUX=VEUZZDOCACZPRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939807 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939807 SCANS=6026 52.918301 20559.470703 52.919998 7251.720215 55.053902 53784.890625 73.0644 37227.910156 79.053596 3025.870117 91.053703 8451.709961 95.048798 3032.72998 154.678604 6399.669922 165.069397 16570.529297 178.077393 22303.240234 241.102097 5080.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013939808 PEPMASS=523.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Brodifacoum_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 INCHIAUX=VEUZZDOCACZPRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939808 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939808 SCANS=6027 73.0644 81883.671875 91.053703 4678.669922 147.664993 19351.5 147.675095 24917.710938 147.686005 51411.988281 147.696503 30402.279297 147.707001 22828.630859 147.7155 5528.930176 165.069595 27036.580078 175.039001 7026.689941 178.077393 38538.78125 241.101105 5287.109863 255.116806 6149.359863 256.124603 19418.150391 335.042603 9360.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013939809 PEPMASS=376.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluquinconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H INCHIAUX=IJJVMEJXYNJXOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939809 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939809 SCANS=6028 52.9179 16609.910156 52.9193 7092.47998 52.9202 5541.470215 154.677002 3058.669922 349.005493 21368.679688 376.016693 74573.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013939810 PEPMASS=376.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluquinconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H INCHIAUX=IJJVMEJXYNJXOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939810 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939810 SCANS=6029 158.975601 4876.27002 163.030106 5705.0 306.98349 39037.960938 349.00589 61522.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939811 PEPMASS=376.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluquinconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H INCHIAUX=IJJVMEJXYNJXOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939811 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939811 SCANS=6030 52.9175 9327.769531 52.918499 11040.700195 52.919498 4378.02002 52.9203 4751.569824 123.994499 5392.540039 158.976105 7237.870117 163.0298 37775.890625 272.014587 17884.0 306.98349 81493.507812 349.00589 14620.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013939812 PEPMASS=376.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluquinconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H INCHIAUX=IJJVMEJXYNJXOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939812 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939812 SCANS=6031 52.917099 4897.009766 52.919201 24849.679688 108.024002 74166.8125 123.9944 50020.691406 158.975998 10212.389648 163.029907 29858.259766 244.019394 13715.610352 272.014893 42030.460938 278.988586 9020.349609 306.983612 29895.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013939813 PEPMASS=376.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluquinconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H INCHIAUX=IJJVMEJXYNJXOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939813 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939813 SCANS=6032 52.9179 15292.240234 52.9189 8539.269531 52.9202 4348.200195 108.024002 176552.5625 123.994499 75814.328125 126.034599 8407.219727 158.975494 6454.669922 163.030106 9590.900391 209.050598 3225.310059 244.020004 15844.55957 272.014709 20923.75 306.983093 2890.379883 END IONS BEGIN IONS TITLE=CCMSLIB00013939814 PEPMASS=376.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fluquinconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H INCHIAUX=IJJVMEJXYNJXOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939814 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939814 SCANS=6033 52.917801 11269.610352 52.918999 8806.009766 52.9198 6231.600098 57.013199 6004.899902 82.008598 3076.469971 108.024002 219310.078125 123.994499 63398.691406 126.034698 12443.540039 154.677994 3686.399902 158.975601 3415.23999 209.050797 10819.230469 244.019608 4549.939941 END IONS BEGIN IONS TITLE=CCMSLIB00013939815 PEPMASS=376.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fluquinconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1 INCHI=InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H INCHIAUX=IJJVMEJXYNJXOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939815 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939815 SCANS=6034 57.013302 7133.759766 81.0131 3977.969971 82.0084 8636.179688 108.016998 2843.679932 108.024002 107253.242188 123.994499 37808.398438 126.034599 5853.839844 147.661194 6983.290039 147.665405 3684.639893 147.671005 20981.869141 147.675705 5228.209961 147.681 27511.740234 147.686295 11281.110352 147.692505 33581.628906 147.697098 6540.080078 147.702606 22121.429688 147.707504 4388.100098 147.712601 10338.620117 158.975906 4844.910156 163.0298 17541.310547 244.019501 13051.299805 272.014587 34198.609375 278.988312 7270.680176 306.98349 75903.882812 349.005493 17423.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013939816 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Griseofulvin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939816 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939816 SCANS=6035 69.033401 323165.53125 165.054596 1677189.875 215.010605 1354481.75 285.05249 747188.3125 321.05249 100136.921875 353.078705 2010431.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939817 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Griseofulvin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939817 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939817 SCANS=6036 41.038502 36810.578125 69.033302 1755945.375 165.054596 2305997.5 215.010605 1650572.0 253.026398 55086.578125 257.057587 56912.621094 285.052612 658535.625 293.0578 52085.179688 311.06839 42244.890625 321.052704 52734.878906 353.078796 41358.238281 END IONS BEGIN IONS TITLE=CCMSLIB00013939818 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Griseofulvin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939818 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939818 SCANS=6037 41.038502 84893.78125 52.917801 10624.660156 68.997002 11836.19043 69.033302 1970100.0 79.0541 14853.780273 95.049004 20832.179688 99.043999 19071.769531 107.049103 39733.21875 109.064697 24441.570312 122.036201 58314.410156 125.0597 19324.789062 137.059799 12819.639648 150.031204 48450.238281 162.067596 17742.589844 165.054703 1894360.25 168.041794 16488.730469 171.992203 40546.441406 197.036499 35137.589844 199.987198 113702.59375 207.065201 10733.450195 215.010696 1155155.125 217.997803 97174.273438 224.023605 43427.121094 225.031693 12111.169922 226.039307 10652.839844 241.026398 10988.030273 252.018707 15270.919922 253.026199 19651.660156 257.057709 24206.970703 265.062714 16854.990234 270.029297 94765.1875 277.026611 17683.589844 278.034393 21285.720703 279.042206 18421.439453 285.052704 191697.1875 293.057709 13573.410156 306.029602 14662.790039 311.068604 10173.780273 END IONS BEGIN IONS TITLE=CCMSLIB00013939819 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Griseofulvin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939819 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939819 SCANS=6038 41.038399 134020.203125 69.033203 1601711.25 79.054001 80434.367188 95.048897 75621.421875 107.048897 131866.53125 109.064598 42335.558594 122.036003 299894.8125 125.059601 42104.378906 129.009995 39752.320312 150.031006 146208.296875 165.054504 1066739.0 168.041504 48472.488281 169.976501 37765.789062 171.992004 233357.265625 199.987106 230591.328125 215.010605 427251.15625 217.997696 182914.53125 224.023499 156840.515625 270.029297 46845.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013939820 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Griseofulvin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939820 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939820 SCANS=6039 41.038399 182939.484375 66.046204 50879.089844 68.996902 41080.71875 69.033203 1161306.125 77.0383 65515.488281 79.054001 123772.148438 94.0411 140969.734375 95.048897 156434.5625 98.999397 36667.339844 105.044502 46747.378906 107.048897 151257.234375 109.064598 31765.130859 114.9944 57400.609375 122.036003 549852.125 128.973602 107414.78125 129.009995 43273.589844 141.981506 55876.738281 142.989304 46784.828125 143.997101 68886.0 150.031006 141833.703125 156.968704 92212.851562 165.054596 363440.375 168.041397 42595.988281 169.976501 52403.820312 170.984299 32125.650391 171.992096 324477.21875 187.987106 37235.371094 199.987106 126761.960938 215.010696 82667.109375 217.997803 91627.140625 224.023605 86742.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013939821 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Griseofulvin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939821 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939821 SCANS=6040 41.0383 221311.296875 65.0383 51573.710938 66.046097 161815.890625 68.996803 43285.359375 69.033203 788778.3125 72.983704 39322.121094 77.0383 105178.21875 79.017502 29966.029297 79.053902 116806.828125 91.053902 32381.810547 94.041 292972.15625 95.048798 225168.578125 98.999298 41013.621094 105.044502 75979.1875 106.0047 31664.660156 107.012497 44345.421875 107.048897 99935.359375 114.994301 108280.257812 122.036003 536251.375 128.973602 298111.53125 141.9814 70846.359375 142.989304 52383.378906 143.997101 75012.859375 150.031006 67790.789062 156.968597 137224.0625 165.054596 88297.890625 171.992096 183838.265625 199.987198 33601.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013939822 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Griseofulvin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939822 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939822 SCANS=6041 65.0382 51570.859375 66.046097 137438.671875 68.996803 34210.699219 69.033096 1064037.375 72.983597 52995.570312 77.0382 78839.75 79.053802 60737.070312 84.983597 55802.730469 94.040901 131260.625 95.048698 123865.609375 105.044403 40726.921875 107.048798 74529.578125 114.994202 45998.570312 122.035896 282987.0625 128.973404 160252.90625 143.996994 33633.109375 147.693207 34857.121094 150.030807 75022.0625 156.968399 52755.289062 165.054306 825372.875 171.991898 156397.125 199.986801 87089.421875 215.010406 534174.0625 217.997604 132221.234375 224.023407 74109.367188 270.029114 76966.5 285.05249 130461.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013939823 PEPMASS=167.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyromazine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=N1 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59.223301 168.759995 59.594398 153.080002 59.810902 181.580002 60.006901 136.610001 60.055302 146746.515625 60.058899 223.589996 60.301701 200.229996 60.418301 206.800003 60.652199 158.979996 61.225101 132.850006 61.355 141.369995 61.405998 228.080002 61.416801 147.350006 61.508999 130.839996 61.596298 212.089996 62.086399 262.459991 62.224899 150.190002 62.6446 144.259995 63.387299 159.050003 63.431301 134.25 63.497601 128.869995 63.535198 156.740005 63.672401 136.880005 63.696301 231.0 63.745499 250.059998 63.7728 160.020004 64.331299 257.26001 64.342003 159.910004 64.692101 139.369995 64.884201 144.320007 65.081001 164.429993 65.135696 135.839996 65.1633 159.309998 65.243896 222.190002 65.971603 163.119995 66.031097 149.630005 66.5364 127.790001 66.9011 163.800003 67.101997 150.399994 67.192001 195.199997 68.024498 6815.339844 68.037399 163.059998 68.204697 145.949997 68.459503 157.839996 68.496696 156.110001 68.5168 144.850006 69.0326 706.090027 69.033401 152.419998 69.1194 133.309998 69.329803 142.669998 69.5159 185.100006 69.643799 170.320007 69.993202 160.460007 70.174202 197.949997 70.443901 143.139999 70.620697 238.75 71.019897 162.029999 71.144897 151.880005 71.298401 149.740005 72.0616 193.149994 72.259804 236.660004 73.193199 159.589996 73.475998 142.850006 73.742897 154.580002 73.970001 182.820007 74.626404 162.509995 74.681 152.190002 74.923897 178.369995 74.975304 162.529999 75.282799 139.839996 75.445198 147.240005 75.657898 156.490005 76.338799 231.429993 76.393501 160.050003 76.400703 171.339996 76.873802 167.820007 76.991203 137.309998 77.596603 174.550003 77.812897 159.190002 78.285698 141.639999 78.3489 146.729996 78.501701 161.479996 79.055 167.949997 79.420097 138.240005 80.111099 158.179993 80.113403 161.850006 80.261902 168.460007 81.334396 134.059998 81.5308 148.240005 82.032799 157.169998 82.078796 152.25 82.305901 163.419998 82.709801 156.100006 82.722397 159.889999 83.037598 139.949997 83.055603 867.700012 83.060097 45277.140625 83.273697 143.050003 84.250801 158.809998 84.306602 151.610001 84.628601 238.160004 84.886497 131.240005 84.953102 167.130005 85.0457 165.479996 85.050598 338048.09375 85.0569 376.029999 86.188698 133.610001 86.612297 138.270004 87.072998 148.869995 87.245003 149.289993 87.255302 145.139999 88.306503 148.990005 88.664001 145.029999 88.988503 146.350006 89.327301 136.039993 89.443901 166.740005 89.666702 146.119995 90.205399 156.350006 90.974602 139.479996 91.2686 182.850006 91.536499 149.360001 92.236801 159.690002 93.703499 183.610001 94.155197 179.660004 94.727402 166.330002 95.201401 147.740005 95.479103 134.070007 95.508301 141.660004 95.564102 146.0 96.289902 149.190002 96.332703 153.460007 96.471703 203.440002 96.493797 142.059998 96.556099 195.610001 97.843201 210.470001 99.0784 183.339996 99.2267 150.389999 99.666603 151.580002 99.6838 158.639999 99.848 156.850006 99.941498 146.070007 100.0867 10868.959961 100.163696 251.0 100.923698 166.919998 101.115898 139.399994 101.364304 144.399994 101.812897 147.339996 102.432404 133.589996 102.674103 169.889999 103.669296 140.320007 103.998001 173.479996 104.906601 200.839996 105.014297 152.240005 105.538101 164.229996 106.698196 162.460007 107.1959 159.190002 107.242302 140.419998 107.767097 226.990005 108.007797 157.039993 108.044601 174.789993 108.055397 39046.46875 108.063004 325.079987 108.521202 217.559998 109.408203 157.240005 110.046097 9253.280273 110.171402 155.639999 110.412598 146.449997 111.055199 550.549988 111.667297 168.009995 111.752403 244.720001 112.061798 8340.110352 112.240601 187.259995 112.8927 245.089996 114.074898 192.479996 114.486099 184.070007 116.126198 175.779999 116.411797 166.029999 117.065201 152.240005 117.529198 195.25 120.1679 161.740005 121.296303 173.800003 121.491501 217.270004 121.664398 188.830002 124.178902 180.199997 124.319901 152.509995 124.867599 157.5 125.071899 804.919983 125.0821 232560.234375 125.092598 394.380005 125.924797 149.740005 126.248497 145.529999 126.627403 141.919998 126.996597 136.25 127.072601 9837.05957 127.306099 155.910004 127.434402 149.970001 127.480797 144.75 129.144501 137.270004 130.238907 140.869995 130.432098 167.100006 132.341904 150.660004 132.690994 162.429993 132.914902 150.259995 134.587708 144.979996 135.401306 163.399994 135.773499 154.520004 136.051102 163.830002 136.228607 151.190002 137.540894 144.460007 137.964401 143.740005 138.178604 130.570007 138.461197 145.169998 138.573502 158.25 138.776398 158.539993 139.072601 58315.960938 139.087006 362.880005 140.093002 25193.070312 140.606094 181.789993 142.2901 150.339996 144.089905 150.279999 144.310898 157.759995 146.612595 154.559998 147.395294 158.5 150.077606 15190.05957 151.072098 3338.820068 151.575607 164.440002 153.019104 262.73999 154.610199 173.610001 156.423706 158.779999 156.661499 248.389999 157.970901 172.869995 160.014008 158.740005 160.180206 184.300003 161.149902 157.080002 162.044296 165.399994 163.061707 164.690002 164.049103 241.25 164.300995 189.779999 164.658096 145.309998 165.0896 199.210007 165.160202 146.970001 165.276794 145.910004 165.572296 149.389999 165.924698 155.520004 166.572006 9374.780273 167.055801 6673.370117 167.088898 481.410004 167.104004 10783473.0 167.119003 503.170013 167.638504 9910.049805 168.107803 1238.550049 168.196396 147.539993 171.793106 179.320007 172.112396 151.649994 172.569305 147.820007 173.960205 142.270004 174.540695 160.830002 END IONS BEGIN IONS TITLE=CCMSLIB00013939824 PEPMASS=167.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyromazine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=N1 INCHI=InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12) INCHIAUX=LVQDKIWDGQRHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939824 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939824 SCANS=6043 41.0383 60253.460938 43.028801 109245.367188 45.044498 13811.169922 56.049198 104878.828125 58.0648 175706.921875 60.055302 1033384.5625 60.060799 11817.0 68.024002 105387.039062 70.039703 24519.900391 81.044403 29531.369141 83.060097 588314.5 85.050598 1842277.875 98.071098 9850.700195 100.0867 50888.101562 108.055397 512258.75 110.045898 84416.789062 112.0616 29338.310547 125.082001 1040586.875 127.072502 48544.988281 139.072601 164805.734375 140.093002 50108.621094 150.077499 49361.421875 167.104004 3112121.5 END IONS BEGIN IONS TITLE=CCMSLIB00013939825 PEPMASS=167.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyromazine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=N1 INCHI=InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12) INCHIAUX=LVQDKIWDGQRHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939825 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939825 SCANS=6044 41.013302 352.970001 41.025799 3314.090088 41.0383 137963.484375 41.040401 4423.560059 42.021 14480.69043 42.0336 17058.890625 42.0354 437.980011 43.028801 1087099.5 43.031101 49252.589844 43.032101 29829.689453 43.041401 13890.25 44.036701 787.460022 45.044498 3531.75 53.001999 1422.540039 54.0336 8583.790039 55.017601 7720.350098 55.028702 45762.269531 56.049099 198411.953125 58.0648 83088.96875 60.055302 170481.09375 60.058899 1130.910034 66.033401 690.179993 68.023903 1079576.0 68.028397 22949.300781 68.030403 26346.490234 70.039597 11989.450195 81.0401 578.859985 81.044403 36280.351562 82.039597 1657.890015 83.055099 684.150024 83.059998 133273.984375 85.050499 268856.3125 93.019402 7464.310059 97.050697 531.789978 100.086403 667.919983 108.048401 1443.630005 108.055199 84785.53125 109.050499 11244.089844 110.045799 11048.169922 125.081902 23483.679688 127.072403 3986.620117 139.072296 2085.810059 147.636993 348.769989 147.663193 424.140015 147.6689 20589.660156 147.674698 1853.97998 147.680099 23651.439453 147.688797 39157.730469 147.694305 1098.98999 147.698807 20867.880859 147.707397 14673.110352 147.715393 1660.22998 151.072693 4771.140137 END IONS BEGIN IONS TITLE=CCMSLIB00013939826 PEPMASS=167.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyromazine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=N1 INCHI=InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12) INCHIAUX=LVQDKIWDGQRHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939826 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939826 SCANS=6045 41.0383 127248.671875 43.028801 474761.71875 56.049198 361206.84375 58.0648 259084.234375 60.055302 914307.1875 68.024002 653922.0625 70.039597 52086.628906 81.044403 120095.320312 83.059998 852900.875 85.050499 1500233.75 100.086601 28133.849609 108.055397 651278.1875 110.045898 87423.742188 125.082001 440197.28125 127.072502 36569.25 139.072601 68357.8125 167.104004 224774.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013939827 PEPMASS=167.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyromazine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=N1 INCHI=InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12) INCHIAUX=LVQDKIWDGQRHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939827 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939827 SCANS=6046 41.0383 206224.96875 43.028801 877377.5625 43.031101 40493.738281 43.032101 23487.199219 55.028702 48576.511719 56.049099 432802.84375 58.0648 197940.71875 60.055302 434883.125 68.024002 1284038.625 68.028397 39946.921875 68.030403 29996.519531 70.039597 33268.660156 81.044296 101536.828125 83.059998 366806.9375 85.050499 703500.5625 108.055199 235290.40625 110.045799 32379.949219 125.081902 66751.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013939828 PEPMASS=167.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyromazine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=N1 INCHI=InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12) INCHIAUX=LVQDKIWDGQRHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939828 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939828 SCANS=6047 41.0383 227487.40625 41.040401 9947.349609 42.0336 9523.950195 43.028801 1113086.25 43.031101 50505.621094 43.032101 29542.730469 43.041401 13621.459961 52.918499 15691.639648 54.033501 15011.759766 55.028801 68913.273438 56.049099 302537.65625 58.0648 105751.828125 60.055302 172381.03125 68.024002 1510390.875 68.028397 41256.199219 68.030403 34522.101562 70.039597 13508.370117 81.044403 38706.679688 83.059998 88409.492188 85.050499 275950.1875 93.019203 14163.200195 108.055298 42219.441406 109.050499 27967.550781 END IONS BEGIN IONS TITLE=CCMSLIB00013939829 PEPMASS=167.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyromazine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=N1 INCHI=InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12) INCHIAUX=LVQDKIWDGQRHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939829 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939829 SCANS=6048 41.0383 197361.5 42.0336 14186.5 43.028801 1221178.5 43.031101 57513.871094 43.032101 33159.019531 43.041401 19758.189453 54.033501 11817.709961 55.028702 70438.523438 56.049099 161339.796875 58.0648 46503.441406 60.055302 63231.230469 68.023903 1464947.0 68.029198 77378.242188 83.059998 15026.860352 85.050499 97235.6875 93.019203 14274.330078 109.050499 23321.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013939830 PEPMASS=292.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiamethoxam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O INCHI=InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3 INCHIAUX=NWWZPOKUUAIXIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939830 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939830 SCANS=6049 131.966705 2383998.75 174.972595 137647.59375 180.046295 286038.03125 181.054092 390309.59375 210.057007 1110614.375 211.064804 6261104.0 246.033707 243433.34375 292.026703 115343.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013939831 PEPMASS=292.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiamethoxam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O INCHI=InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3 INCHIAUX=NWWZPOKUUAIXIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939831 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939831 SCANS=6050 44.049198 96479.476562 69.044403 175862.6875 122.0709 412738.09375 131.966599 3466703.25 139.032104 86601.1875 151.019608 100127.109375 152.027405 157069.765625 174.972504 175988.28125 180.046204 543114.75 181.054001 2450445.0 199.064606 89381.898438 210.0569 182054.9375 211.064697 2405387.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939832 PEPMASS=292.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiamethoxam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O INCHI=InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3 INCHIAUX=NWWZPOKUUAIXIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939832 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939832 SCANS=6051 44.049301 172195.625 69.044502 661186.0 70.994797 167726.4375 99.000999 227694.03125 108.055496 161996.140625 112.0214 73960.0 113.016701 57961.578125 122.071198 793927.75 123.079002 123529.257812 125.016701 255784.171875 131.966797 3690747.75 138.011993 112322.382812 139.032394 118695.382812 151.019806 283277.25 152.027603 916665.0 174.972702 139134.765625 180.046402 158822.984375 181.054199 1960278.0 199.064804 71173.578125 211.064896 285603.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013939833 PEPMASS=292.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiamethoxam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O INCHI=InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3 INCHIAUX=NWWZPOKUUAIXIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939833 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939833 SCANS=6052 44.049198 147668.265625 44.979099 116077.328125 67.041298 118196.351562 69.044403 600077.6875 70.994698 523564.0 81.044403 68005.25 87.994499 51692.808594 95.060097 48805.878906 98.0056 153626.9375 99.000801 155339.265625 108.055298 757381.0625 112.021301 100290.859375 113.016502 71866.320312 122.070999 580042.8125 123.078796 185064.703125 124.008797 53545.839844 125.016502 397409.3125 131.966705 2860384.25 132.974503 47934.488281 138.011795 132408.9375 151.019699 238917.046875 152.027496 1042858.4375 174.972595 67286.242188 181.054092 421031.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013939834 PEPMASS=292.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiamethoxam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O INCHI=InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3 INCHIAUX=NWWZPOKUUAIXIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939834 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939834 SCANS=6053 42.0336 60481.738281 44.049198 140787.46875 44.979099 350353.8125 54.033501 57121.238281 57.044399 49936.441406 67.028801 53012.960938 67.041298 208629.875 69.044403 406687.96875 70.994698 908941.25 71.989899 48929.941406 78.940102 60895.011719 81.044403 171981.40625 81.056999 58402.359375 82.982101 75756.703125 83.989998 113469.59375 87.994598 104783.789062 93.044502 52754.351562 94.052299 67613.546875 95.060097 78005.929688 97.039398 94564.078125 98.005699 327206.6875 99.0009 85850.75 108.055397 1229788.375 111.0009 100308.84375 112.0214 74368.9375 113.016602 54623.070312 118.959 55120.199219 122.071198 312649.9375 123.079002 130955.859375 124.008904 125268.09375 125.016701 283635.125 131.966797 1882173.375 132.974701 76538.8125 138.011993 117419.648438 151.019897 119948.421875 152.027802 466606.5625 181.054504 52192.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013939835 PEPMASS=292.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiamethoxam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O INCHI=InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3 INCHIAUX=NWWZPOKUUAIXIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939835 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939835 SCANS=6054 42.0336 102443.03125 44.049198 177834.265625 44.979099 865849.5625 54.033501 159814.40625 55.041302 104492.257812 57.044399 75734.5625 67.028702 166112.09375 67.041298 278722.65625 68.049103 63512.980469 69.044403 350233.375 70.994598 1254422.875 71.989899 140153.265625 78.940002 107391.351562 81.044403 332586.90625 81.0569 76256.859375 82.982101 112177.976562 83.989899 359212.90625 87.994499 162402.984375 93.044403 92955.710938 94.0522 95957.976562 95.059998 84647.0 95.989899 83456.5 97.039299 142782.484375 98.0056 440289.875 99.000801 72411.070312 108.055298 1127575.0 111.000801 196687.796875 118.958801 75690.992188 122.070999 165472.3125 123.078796 62495.359375 124.008698 189427.984375 125.016502 164667.9375 131.966705 1273539.0 132.974503 90325.953125 138.011795 101455.796875 152.027496 143695.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013939836 PEPMASS=292.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Thiamethoxam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O INCHI=InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3 INCHIAUX=NWWZPOKUUAIXIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939836 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939836 SCANS=6055 54.0336 98544.390625 67.041397 151421.25 69.044502 466691.78125 70.994698 690510.25 71.989998 101445.5 78.940102 89192.96875 81.044502 158168.796875 83.989998 223696.0625 87.994598 79227.171875 98.005699 211070.90625 99.0009 133817.46875 108.055397 670580.375 111.0009 84066.5625 122.071098 445912.46875 123.078903 117786.570312 124.008797 84547.078125 125.016602 243534.765625 131.966797 2269293.75 138.011902 105363.867188 151.019806 161563.96875 152.027603 616962.4375 181.054199 600624.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939837 PEPMASS=521.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deltamethrin_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 INCHI=InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 INCHIAUX=OWZREIFADZCYQD-NSHGMRRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939837 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939837 SCANS=6056 41.9202 1324.849976 43.520901 1108.069946 46.4296 1286.839966 52.657398 1087.219971 52.9174 13293.459961 52.919102 24040.5 52.9203 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Rasker, Wout Bergkamp" SMILES=CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 INCHI=InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 INCHIAUX=OWZREIFADZCYQD-NSHGMRRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939838 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939838 SCANS=6057 52.917801 15879.459961 52.919601 15616.870117 59.048901 3062.75 67.0541 1845.469971 92.061996 5189.390137 93.069801 2790.48999 95.049004 13072.740234 119.049202 816.840027 120.0569 4334.319824 121.064697 3575.350098 123.116699 869.369995 154.662201 2515.699951 154.679199 1156.569946 170.980301 53925.378906 171.080505 6649.640137 171.988205 155695.6875 180.080902 7656.700195 181.064804 55251.621094 198.975403 12028.599609 199.0755 18414.369141 199.9832 43397.570312 208.075699 32883.691406 226.086105 1715.920044 250.906601 34788.289062 278.901703 202214.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013939839 PEPMASS=521.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deltamethrin_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 INCHI=InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 INCHIAUX=OWZREIFADZCYQD-NSHGMRRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939839 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939839 SCANS=6058 52.917599 11796.969727 52.919498 21570.779297 67.053902 8821.379883 91.054001 13230.700195 92.061798 41478.710938 93.069603 29166.5 95.048897 18188.800781 120.056801 23550.349609 121.064598 40727.820312 170.980392 73374.53125 171.080307 9874.75 171.988205 224409.59375 180.080704 17588.839844 181.064697 94870.882812 198.975204 10980.230469 199.9832 69487.132812 208.075897 10828.0 250.906906 9599.379883 278.902008 28194.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013939840 PEPMASS=521.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deltamethrin_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 INCHI=InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 INCHIAUX=OWZREIFADZCYQD-NSHGMRRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939840 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939840 SCANS=6059 52.917599 13402.790039 52.919102 12245.480469 52.920101 7601.040039 67.053902 11559.410156 91.053802 36698.070312 92.061699 71979.039062 93.069504 105422.609375 95.048698 12931.040039 103.054001 2824.360107 120.056602 25410.509766 121.064499 75508.1875 153.069702 8426.719727 157.972305 6036.200195 170.980301 31361.599609 171.080399 3249.810059 171.988098 126175.6875 180.080704 20289.310547 181.064697 103596.921875 198.975494 3909.840088 199.9832 30745.589844 208.0755 6477.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013939841 PEPMASS=521.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deltamethrin_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 INCHI=InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 INCHIAUX=OWZREIFADZCYQD-NSHGMRRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939841 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939841 SCANS=6060 67.053902 8429.410156 77.0383 7237.299805 91.053902 77602.0625 92.061699 61894.699219 93.069504 143935.890625 95.048798 20312.949219 103.054001 7319.959961 105.044502 6212.950195 120.056801 13653.490234 121.064499 53781.191406 147.662506 7983.52002 147.671799 18812.789062 147.677094 6397.339844 147.682297 27890.900391 147.689102 26418.509766 147.695602 19909.029297 147.702698 17936.009766 147.707504 5242.02002 147.712204 10872.450195 152.062103 5323.259766 153.069794 17169.130859 170.980499 6901.330078 171.988205 40120.199219 180.080795 16562.939453 181.064804 99270.0625 199.9832 5750.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013939842 PEPMASS=521.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Deltamethrin_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 INCHI=InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 INCHIAUX=OWZREIFADZCYQD-NSHGMRRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939842 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939842 SCANS=6061 43.0177 13438.790039 52.918201 14705.80957 52.9188 17109.990234 65.038399 27161.429688 67.054001 27705.919922 77.0382 50692.140625 79.0541 17887.980469 91.053802 354442.75 92.0616 126360.992188 93.069504 343981.46875 95.048698 139547.421875 103.053802 26158.380859 105.044296 46228.011719 120.056503 20218.849609 121.064301 75476.796875 152.061707 80741.132812 153.069504 56138.160156 168.056595 21670.630859 171.988098 23056.220703 180.080597 30510.009766 181.064499 254718.28125 196.859299 18702.289062 END IONS BEGIN IONS TITLE=CCMSLIB00013939843 PEPMASS=521.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Deltamethrin_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 INCHI=InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 INCHIAUX=OWZREIFADZCYQD-NSHGMRRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939843 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939843 SCANS=6062 65.0383 18931.769531 67.053802 34074.0 77.0383 59482.191406 91.053902 241776.796875 92.061699 161832.453125 93.069504 257699.265625 95.048698 112310.210938 103.0541 21553.220703 105.044403 23308.369141 119.0485 12290.589844 120.056503 67600.0625 121.0644 169744.234375 152.061707 64774.109375 153.069504 39840.28125 170.980194 140350.40625 171.080093 25164.289062 171.988007 496991.875 180.080704 60352.359375 181.064606 406909.21875 196.859894 16304.469727 198.975296 36377.171875 199.983093 156537.53125 208.075607 31135.839844 250.906906 64383.679688 278.901794 235782.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013939844 PEPMASS=351.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenothrin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 INCHIAUX=SBNFWQZLDJGRLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939844 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939844 SCANS=6063 69.069702 29469.460938 109.100998 26009.619141 141.091003 32025.550781 183.080399 867650.3125 197.096207 45442.480469 211.111801 26126.759766 223.111893 96596.0 235.111893 91449.859375 236.119598 25305.529297 237.127502 216667.703125 249.127594 344143.28125 251.143097 104221.601562 263.143311 49838.238281 305.190186 253899.390625 315.174713 38795.511719 333.185303 182405.375 351.195587 275355.96875 351.34549 36609.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013939845 PEPMASS=351.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenothrin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 INCHIAUX=SBNFWQZLDJGRLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939845 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939845 SCANS=6064 52.9193 13578.910156 55.054001 20148.390625 57.069599 34468.761719 69.069603 92011.523438 71.085297 15371.950195 83.085297 49045.421875 89.059402 19726.439453 95.085297 40892.910156 97.064598 16321.69043 97.100899 24552.339844 109.100998 39991.390625 115.075302 16006.740234 123.1166 26199.599609 141.091003 13971.870117 143.085495 25803.130859 144.093307 42653.101562 155.085495 24910.589844 156.093307 160147.34375 158.108994 29075.730469 170.108994 19419.859375 181.064804 22636.589844 183.080399 948837.8125 197.096207 60739.839844 209.096298 25550.910156 211.111801 19977.589844 212.156097 26578.539062 221.096298 38772.640625 222.140396 17457.470703 223.111893 58238.820312 235.112 119187.96875 236.119797 65649.421875 237.127594 133526.5625 249.127594 316593.8125 251.143204 55526.289062 263.143311 61380.800781 305.190491 52096.660156 333.185486 15346.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013939846 PEPMASS=351.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenothrin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 INCHIAUX=SBNFWQZLDJGRLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939846 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939846 SCANS=6065 41.038399 10364.219727 43.0177 11194.980469 52.917702 13155.160156 52.919498 16314.55957 55.054001 42100.78125 57.069599 42794.78125 59.048901 20056.919922 67.053902 27605.779297 69.069603 97372.828125 71.085297 11150.799805 81.069603 28104.439453 83.085197 43550.179688 91.054001 16004.580078 93.056999 18352.900391 95.048897 20197.429688 95.085197 51029.75 97.100899 15115.259766 109.100899 36558.980469 115.0541 19171.640625 123.1166 13135.299805 128.061905 27178.970703 129.069702 54887.238281 130.077606 33720.128906 141.069702 26917.140625 142.077499 45404.179688 143.085297 131145.90625 144.093201 120091.03125 153.069794 44972.929688 154.077606 18099.339844 155.085403 137753.046875 156.093201 315871.90625 157.100906 11841.179688 158.108795 39502.601562 161.044495 12997.410156 165.069794 82543.570312 168.0569 67967.15625 169.100998 16710.5 170.108795 56049.820312 180.093201 15053.669922 181.064697 35049.828125 182.072693 20802.130859 183.080399 770803.5 195.080399 11797.530273 197.0961 30973.849609 197.132401 12810.219727 207.080399 12029.459961 207.116898 17371.789062 209.0961 19016.099609 221.096207 40423.191406 223.111801 20329.669922 234.104004 19319.609375 235.111893 70563.28125 236.119705 36482.378906 237.127396 39596.410156 249.127594 148248.8125 251.143097 12159.009766 263.143188 28672.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013939847 PEPMASS=351.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenothrin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 INCHIAUX=SBNFWQZLDJGRLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939847 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939847 SCANS=6066 41.038399 18309.929688 43.0177 16136.990234 52.917599 11133.75 52.9198 11437.400391 55.054001 59288.941406 57.069698 34813.941406 59.048901 24361.029297 67.054001 48178.25 69.069603 70155.859375 81.069603 30742.849609 83.085197 21880.810547 91.054001 30699.789062 93.056999 31034.890625 93.069702 11221.469727 95.048897 31872.650391 95.085297 41275.808594 104.061897 11384.580078 109.100998 18417.890625 115.0541 75197.101562 116.061897 25958.429688 128.061996 101037.796875 129.069702 183351.734375 130.077606 46186.03125 141.069794 153381.6875 142.077606 80676.328125 143.085403 198161.515625 144.093201 99246.21875 145.064697 17691.269531 153.069794 135020.984375 154.077606 68292.632812 155.085495 228147.421875 156.093201 274702.6875 158.108902 13930.790039 161.044495 19155.25 165.069794 153958.40625 167.085495 10729.55957 168.0569 137357.625 169.101196 18500.230469 170.108994 34833.421875 179.085495 14630.919922 181.064804 52682.828125 182.072693 59021.300781 183.080399 350413.90625 195.080505 11048.269531 207.080505 13029.929688 207.116898 12991.490234 220.088394 10330.740234 221.096207 23835.359375 234.104004 32699.509766 235.111893 23308.380859 249.127594 35856.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939848 PEPMASS=351.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenothrin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 INCHIAUX=SBNFWQZLDJGRLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939848 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939848 SCANS=6067 41.038399 25614.669922 43.0177 19364.289062 55.054001 63847.660156 57.069599 25396.509766 59.048901 24597.949219 67.054001 55493.320312 69.069603 42964.839844 77.0383 26320.779297 79.053902 11836.530273 81.069603 24636.199219 91.054001 41722.75 93.0569 33659.519531 95.048897 63485.46875 95.085297 21673.849609 104.061798 14068.429688 105.044403 18170.660156 115.054001 154178.671875 116.061798 35436.929688 127.0541 19193.419922 128.061905 226657.234375 129.069702 289166.8125 130.077499 30224.949219 141.069702 313115.8125 142.077606 75630.523438 143.085403 147065.015625 144.093201 34595.929688 145.064606 37581.390625 147.665497 14481.900391 147.675095 21616.650391 147.684402 32084.470703 147.694397 35756.589844 147.705704 18999.990234 152.061996 29833.140625 153.069702 180236.09375 154.077499 96358.351562 155.060501 27838.679688 155.085403 194585.59375 156.093201 122160.476562 161.044495 16690.300781 165.069702 158590.453125 168.056793 151808.6875 169.101105 13694.120117 178.077698 19440.050781 179.085495 15209.139648 181.064697 78845.679688 182.072495 65498.039062 183.080307 94063.992188 192.093307 11589.620117 219.080597 11590.459961 234.104004 16342.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013939849 PEPMASS=351.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phenothrin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 INCHIAUX=SBNFWQZLDJGRLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939849 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939849 SCANS=6068 41.038399 116213.023438 55.054001 170578.34375 59.048901 130360.820312 67.054001 174049.296875 77.038399 259253.53125 89.038399 123905.5 90.046204 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111.004501 408.880005 117.069702 2005.170044 122.7966 250.550003 129.069901 19137.210938 133.107101 488.579987 142.577393 309.970001 145.658707 289.290009 149.483093 338.529999 150.210693 555.349976 154.171997 253.589996 154.662704 3792.129883 154.677505 2698.780029 155.804504 364.709991 156.084503 332.970001 157.635101 306.940002 163.023605 556.109985 163.039001 296445.8125 164.888107 574.049988 165.070404 5038.029785 167.055496 1879.180054 167.085602 32852.679688 169.744202 449.600006 175.039093 90469.46875 176.307602 306.679993 179.085602 109792.257812 181.046906 489.48999 183.080902 304.899994 189.034302 1475.670044 189.054703 716605.875 193.605499 326.73999 205.100906 844.299988 211.616196 265.290009 214.328903 536.330017 218.178604 550.419983 224.410095 336.679993 233.337204 582.789978 236.424301 341.109985 257.13269 2488137.75 257.99411 478.470001 258.136597 3042.879883 263.434509 480.98999 271.148102 2524.469971 271.787689 311.329987 283.148499 83299.671875 290.100189 527.440002 291.065186 475.809998 291.10199 585848.0 315.874786 489.519989 332.011108 325.970001 341.117004 4826.259766 356.219513 340.019989 359.028809 9659.490234 359.494812 606.320007 367.130798 569.599976 376.161987 354.51001 385.636597 348.589996 393.805206 275.649994 401.448792 320.940002 429.088989 2791.780029 444.456696 32638.789062 445.179993 1597452.875 445.308807 1934.300049 445.371002 290.600006 445.459686 15572.849609 446.183411 4291.319824 END IONS BEGIN IONS TITLE=CCMSLIB00013939852 PEPMASS=445.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenacoum_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 INCHIAUX=FVQITOLOYMWVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939852 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939852 SCANS=6071 91.054199 99364.5625 117.069801 67705.03125 129.069901 108882.78125 163.039001 170199.484375 165.070007 204431.953125 167.085602 124027.210938 171.080505 24653.619141 175.039093 935196.375 178.078598 19700.060547 179.085602 2700254.25 187.0392 18115.669922 189.054703 553883.75 205.101196 12729.919922 257.13269 3090776.5 283.14859 17409.009766 291.101898 366911.71875 341.117401 22269.130859 444.456909 20919.960938 445.179993 31882.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013939853 PEPMASS=445.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenacoum_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 INCHIAUX=FVQITOLOYMWVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939853 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939853 SCANS=6072 40.961102 1455.369995 52.917301 7846.740234 52.918201 7864.299805 52.918999 7751.470215 52.919899 9077.730469 52.920601 757.679993 57.069698 2092.22998 58.064899 30403.330078 65.038597 796.450012 69.033401 1480.140015 69.069801 2297.659912 71.085297 827.590027 73.0467 19349.970703 77.039101 1329.390015 79.054199 8908.389648 81.069702 662.700012 83.085403 781.190002 91.048401 912.719971 91.0541 441102.65625 91.057198 3473.469971 92.057297 5125.509766 95.049103 13454.570312 95.085403 3292.75 103.054199 42867.679688 105.069901 14803.19043 107.049103 67471.679688 109.101196 5106.77002 115.054398 18445.529297 117.069901 72676.671875 121.028503 59872.710938 128.062103 3112.060059 129.069901 177895.34375 141.070099 9153.879883 143.049393 11623.280273 143.0858 12342.910156 149.023407 7472.899902 149.044907 7681.850098 152.062302 1146.030029 154.662994 2037.199951 154.677795 2046.390015 155.0858 1268.76001 163.039093 119896.078125 163.053696 952.869995 165.054092 581.47998 165.070007 971619.75 166.077606 25252.289062 167.055496 3933.540039 167.085602 138617.3125 167.099899 765.409973 169.065308 4057.0 171.080597 77738.65625 175.039093 1325567.75 176.045303 1037.959961 176.062607 1840.660034 178.078003 112208.109375 178.496002 4003.290039 179.085602 5786247.5 179.678604 4305.009766 180.089203 15684.320312 187.039307 46375.429688 189.054794 282223.25 191.085693 5397.419922 193.100906 3373.280029 205.101303 7267.919922 215.086105 6710.759766 221.096405 2161.439941 225.043198 2212.969971 228.093796 1652.150024 229.1017 7222.470215 233.096802 4097.47998 241.101395 3965.439941 242.109406 31067.189453 243.117905 1940.209961 245.095703 666.909973 251.070099 1523.170044 255.116699 3848.02002 257.132812 487258.90625 273.091797 4300.810059 291.101898 39533.808594 341.118103 3183.27002 352.394409 6490.240234 353.117493 643.059998 353.397614 2429.350098 444.457306 1915.26001 445.459991 850.26001 END IONS BEGIN IONS TITLE=CCMSLIB00013939854 PEPMASS=445.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenacoum_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12 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179.677307 2338.840088 180.089493 12418.75 187.0392 16891.859375 189.054703 132703.46875 191.034195 1280.540039 191.085693 8578.049805 193.1008 1994.319946 202.078293 1943.650024 203.085602 5041.97998 205.101105 3738.080078 215.0858 17101.339844 216.093994 2102.909912 217.100906 2318.22998 221.096298 2154.709961 225.043304 2585.73999 228.093597 8697.969727 229.101501 15425.400391 233.096695 4844.919922 239.085999 1324.189941 240.093399 3425.469971 241.101395 31128.929688 242.109299 95096.210938 243.116196 592.299988 255.117096 12529.209961 256.125214 1304.949951 257.132904 40940.789062 273.092712 559.039978 304.30011 1454.27002 352.394287 2044.030029 353.39679 716.799988 END IONS BEGIN IONS TITLE=CCMSLIB00013939855 PEPMASS=445.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenacoum_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, 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14366.429688 163.038895 31672.310547 165.069794 1540294.75 166.077606 120866.5 167.085403 108992.28125 171.080399 27406.529297 175.039001 357786.96875 177.069901 51340.339844 178.077698 1953066.875 179.085403 2487890.0 180.091202 9328.410156 189.054596 38221.808594 191.085495 9328.320312 202.077805 9949.55957 215.085693 24512.900391 228.093506 13594.620117 229.101395 10798.69043 240.093399 9626.959961 241.101395 87468.828125 242.109207 98202.882812 255.117004 11881.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013939856 PEPMASS=445.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Difenacoum_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12 INCHI=InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 INCHIAUX=FVQITOLOYMWVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939856 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939856 SCANS=6075 51.0229 11605.129883 52.918701 9971.660156 58.064899 18639.390625 65.038399 90355.132812 69.033302 11084.599609 73.0466 14976.349609 77.038399 123388.539062 79.054001 296722.90625 91.054001 1090980.5 93.033302 19466.779297 95.049004 296510.21875 102.046303 9033.400391 103.0541 433841.40625 105.044601 85694.65625 105.069801 21319.099609 107.049004 340891.625 115.0541 129937.726562 117.069801 26759.759766 121.028297 317581.90625 121.038696 14932.320312 127.054199 9579.589844 128.061996 168607.453125 129.069794 88015.101562 141.069794 55903.878906 143.085495 11940.139648 145.064804 18508.740234 152.062103 67061.679688 153.069794 22145.470703 155.060394 17091.5 155.085495 13327.330078 164.062103 10106.860352 165.069901 1597085.75 166.077606 96341.328125 167.085495 70214.539062 175.039001 96012.609375 176.062195 35581.601562 177.070007 92699.617188 178.077698 2946423.0 179.085495 1030605.125 180.092606 8924.55957 191.085495 9254.580078 202.077896 22200.119141 215.085693 30521.529297 228.093597 17979.789062 239.0858 22388.400391 240.093506 16351.549805 241.101501 145913.875 242.109299 46781.050781 254.109406 8842.610352 255.117203 8822.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013939857 PEPMASS=445.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Difenacoum_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12 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179.085495 3860956.75 187.0392 20754.380859 189.054703 162831.21875 202.078003 18806.199219 215.0858 34176.148438 228.093597 18091.119141 239.0858 36641.851562 240.093597 22523.75 241.101501 126953.890625 242.109299 81634.40625 255.117004 15362.759766 257.132812 459775.28125 291.10199 55671.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013939858 PEPMASS=149.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylchloroisothiazolinone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1SC(Cl)=CC1=O INCHI=InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 INCHIAUX=DHNRXBZYEKSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939858 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939858 SCANS=6077 52.917801 7086.009766 52.9189 8045.600098 52.919498 1668.219971 55.9342 1948.25 58.028702 3521.120117 58.994701 774.219971 70.994698 2639.429932 78.010101 1207.48999 78.940399 1060.780029 86.0056 2543.300049 90.947502 3775.320068 91.054001 6192.890137 91.955299 17138.900391 94.971298 3699.040039 95.989899 4375.100098 104.955704 7151.399902 105.033302 1521.76001 106.005203 1787.650024 106.971397 8944.110352 115.0084 16646.289062 116.997498 694.52002 118.934898 6516.819824 119.950401 1829.589966 120.950699 5815.399902 121.9823 1215.410034 132.102295 3276.199951 132.950607 4752.180176 134.953995 3573.360107 149.525299 2064.959961 149.977203 3458710.0 150.054703 26541.880859 150.076996 6677.850098 150.091202 2869.76001 150.112396 21760.740234 150.431107 1943.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013939859 PEPMASS=149.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylchloroisothiazolinone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1SC(Cl)=CC1=O INCHI=InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 INCHIAUX=DHNRXBZYEKSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939859 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939859 SCANS=6078 42.0336 9037.740234 44.012901 6427.669922 44.979099 17256.779297 55.934101 22791.050781 58.0285 42098.898438 58.994701 22798.189453 59.989899 17453.060547 63.994598 5354.620117 66.0103 5153.009766 67.017502 8608.669922 70.994698 45967.628906 72.983704 5731.080078 74.0056 7783.589844 78.010201 26834.150391 78.940102 15894.05957 84.9739 7846.669922 86.0056 30927.599609 87.013397 12491.820312 91.054001 16880.349609 92.955704 16619.580078 94.971298 34006.980469 95.989899 84574.726562 102.940102 10218.160156 102.994202 26423.990234 104.955704 60060.269531 106.005096 19588.029297 106.971397 47128.320312 114.000603 5875.75 115.008301 169638.65625 116.997299 12964.049805 118.934998 96189.351562 120.9506 49643.410156 121.982399 7746.97998 132.950699 23974.259766 134.953796 78447.570312 149.977203 1962112.625 150.054993 9534.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013939860 PEPMASS=149.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methylchloroisothiazolinone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1SC(Cl)=CC1=O INCHI=InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 INCHIAUX=DHNRXBZYEKSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939860 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939860 SCANS=6079 42.0336 10615.540039 44.979099 88476.453125 46.968102 9871.870117 46.994801 16929.699219 48.9837 23729.699219 53.0019 13591.070312 55.934101 20909.619141 56.979099 24907.130859 57.9869 32536.949219 58.0284 86544.609375 58.994701 26385.039062 59.9758 13848.389648 60.983601 9584.450195 67.017502 38486.210938 68.978996 9621.580078 70.994598 26721.820312 74.0056 11931.469727 74.999298 9720.740234 75.970703 11387.519531 78.940002 19884.339844 82.982002 33045.128906 83.966103 48304.53125 84.9739 11960.030273 86.005501 10583.44043 86.962898 426291.3125 90.940002 9749.889648 95.989899 27629.359375 106.958702 17538.580078 115.008301 17706.839844 118.934998 22338.890625 134.953705 51277.441406 147.672195 16994.810547 147.683105 31032.039062 147.690796 33052.558594 147.700699 22956.490234 147.708801 12857.790039 149.977203 19910.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013939861 PEPMASS=149.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylchloroisothiazolinone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1SC(Cl)=CC1=O INCHI=InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 INCHIAUX=DHNRXBZYEKSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939861 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939861 SCANS=6080 42.0336 18437.019531 44.979099 51527.761719 55.934101 24102.939453 58.0284 126253.570312 58.994701 41643.769531 59.989899 20868.609375 67.017502 55675.0 70.994598 69071.757812 74.0056 29447.650391 78.010201 35088.800781 78.940002 32723.019531 83.966103 36213.398438 84.9739 18814.810547 86.005501 39570.269531 86.962898 74431.546875 87.013397 27372.330078 91.053902 20056.789062 92.955704 32034.669922 94.971397 28741.349609 95.989899 137013.6875 102.940002 20234.199219 102.994202 55839.351562 104.955704 62933.140625 106.958801 33442.96875 106.971397 26731.150391 115.008301 178610.4375 118.934998 148448.984375 120.9506 39102.808594 134.953705 232946.34375 149.977203 508237.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939862 PEPMASS=149.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylchloroisothiazolinone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1SC(Cl)=CC1=O INCHI=InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 INCHIAUX=DHNRXBZYEKSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939862 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939862 SCANS=6081 44.979099 78800.34375 46.994701 25433.470703 55.934101 24376.800781 57.9869 23360.130859 58.0284 165851.671875 58.994701 36599.648438 67.017502 86759.023438 70.994598 58588.199219 74.0056 31929.400391 74.999298 26402.169922 78.940002 32332.890625 82.982002 36955.949219 83.966103 80457.632812 84.9739 22495.689453 86.0056 25425.009766 86.962898 321126.84375 92.955704 27391.980469 95.989899 83563.46875 102.994202 28814.279297 104.955704 25378.939453 106.958702 54300.019531 115.008301 59902.789062 118.934998 79319.179688 134.953705 166532.8125 149.977203 73510.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013939863 PEPMASS=149.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylchloroisothiazolinone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1SC(Cl)=CC1=O INCHI=InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 INCHIAUX=DHNRXBZYEKSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939863 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939863 SCANS=6082 44.979099 95115.273438 46.994801 25873.580078 48.9837 25339.859375 55.934101 23763.339844 57.9869 35220.488281 58.0284 140009.875 58.994701 33673.78125 67.017502 70493.5625 70.994698 43052.980469 74.0056 22125.859375 78.940002 26233.490234 82.982101 51282.800781 83.966103 87837.25 84.9739 19434.560547 86.962898 550194.1875 95.989899 31320.029297 106.958801 28659.900391 118.934998 21269.869141 134.953796 54849.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013939864 PEPMASS=149.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methylchloroisothiazolinone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1SC(Cl)=CC1=O INCHI=InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 INCHIAUX=DHNRXBZYEKSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939864 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939864 SCANS=6083 42.0336 13214.660156 44.979099 100048.25 46.994701 22793.949219 48.9837 30840.900391 52.017899 9230.900391 52.917702 7154.129883 52.918999 8225.599609 55.934101 21526.919922 56.979099 18887.0 57.9869 39804.261719 58.0284 104149.453125 58.994701 32156.160156 59.975899 6319.819824 59.989899 6787.819824 60.983601 11797.169922 61.978901 6492.720215 62.0056 8176.810059 67.017502 42489.890625 68.978996 11336.410156 69.974297 8059.970215 70.994698 27868.400391 71.989899 7545.209961 72.983597 6260.350098 73.978897 14977.469727 74.0056 9944.349609 75.970703 8475.459961 78.940002 22198.699219 79.947899 10297.25 82.982101 50688.160156 83.966103 70791.0 84.9739 13767.259766 86.005699 9098.200195 86.962898 660661.0 90.940002 12686.469727 95.989899 10818.30957 106.958801 8429.639648 134.953705 8824.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013939865 PEPMASS=203.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dinotefuran_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(NCC1CCOC1)=N[N+]([O-])=O INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939865 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939865 SCANS=6084 43.029099 21305.890625 44.0368 8597.740234 44.049301 8236.469727 52.9179 6318.180176 52.918999 12220.599609 56.036701 8938.55957 57.044701 18440.189453 58.052299 45759.679688 71.060097 34796.910156 72.044098 25732.929688 72.055496 8232.780273 72.080498 27170.939453 73.063202 488042.15625 74.070999 90703.90625 83.048897 5524.689941 86.070999 60415.769531 87.055099 14280.379883 87.078796 1302927.25 98.071098 20852.859375 99.078903 17235.390625 99.091499 12169.790039 100.0867 722739.125 101.094498 71784.867188 112.0868 363813.625 113.094597 1637292.5 114.102402 1636552.875 126.1026 9861.070312 127.086601 22042.189453 127.110397 144890.796875 128.081802 33421.808594 128.118195 206385.484375 129.0896 2947732.5 129.1259 242516.4375 141.102402 22117.550781 145.084793 5650.290039 145.120895 8079.089844 156.113297 18255.699219 157.121094 357974.0 173.116104 47824.78125 203.082108 485283.0 203.114304 195783.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013939866 PEPMASS=203.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dinotefuran_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(NCC1CCOC1)=N[N+]([O-])=O INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939866 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939866 SCANS=6085 43.028801 84215.726562 44.036598 69619.867188 44.049198 69518.03125 56.036598 47559.78125 57.044399 61796.339844 58.0522 291726.0625 58.0648 44644.351562 72.043999 265280.84375 72.055199 41464.03125 72.080399 54968.929688 73.063103 1162718.875 74.0709 120690.679688 86.0709 67857.179688 87.055 46639.851562 87.078697 1277473.25 98.0709 94425.398438 100.086601 958756.1875 101.094398 76747.117188 112.086601 665122.375 113.094398 551249.5625 114.102203 1104076.125 127.110199 41049.488281 128.081604 34104.71875 128.117996 121954.75 129.089401 957244.375 203.081894 429884.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013939867 PEPMASS=203.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dinotefuran_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(NCC1CCOC1)=N[N+]([O-])=O INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939867 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939867 SCANS=6086 43.028801 271225.375 44.036598 228868.65625 44.049198 157138.3125 56.036598 91302.460938 56.049198 108787.328125 57.044399 191009.296875 57.056999 32506.189453 58.0522 666624.25 58.0648 107175.789062 70.0522 33709.140625 70.064796 36110.910156 72.043999 549978.8125 72.055199 70773.351562 72.080399 69187.257812 73.063103 927461.4375 74.0709 78572.75 83.059998 44187.070312 86.0709 41878.640625 87.078697 586476.625 97.075699 39048.089844 98.0709 115568.46875 100.086601 439039.21875 112.086601 489505.8125 113.094398 115303.398438 114.102203 471295.875 128.117996 34803.078125 129.089401 104489.796875 202.077301 73147.351562 203.081406 379623.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013939868 PEPMASS=203.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dinotefuran_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(NCC1CCOC1)=N[N+]([O-])=O INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939868 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939868 SCANS=6087 41.0383 45500.328125 43.028801 568507.5 43.031101 24870.980469 44.036598 413877.75 44.049198 194028.359375 56.036598 85458.539062 56.049198 193347.609375 57.044399 373603.03125 57.056999 26678.869141 58.0522 704759.125 58.0648 89424.960938 70.064796 63480.871094 72.043999 507861.90625 72.055199 45858.679688 72.080399 38541.601562 73.063103 358557.59375 74.0709 37775.238281 83.059998 43576.449219 87.078697 154820.703125 97.075699 26230.490234 98.0709 73976.0 100.086502 99087.382812 112.086601 219479.546875 114.102203 106014.296875 202.076096 140580.453125 203.080994 231648.125 END IONS BEGIN IONS TITLE=CCMSLIB00013939869 PEPMASS=203.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dinotefuran_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(NCC1CCOC1)=N[N+]([O-])=O INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939869 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939869 SCANS=6088 41.0383 58996.050781 43.028801 895600.5 43.031101 41134.589844 44.036598 506325.0625 44.049198 180320.734375 56.036598 59837.53125 56.049198 207713.875 57.044399 493730.78125 58.0522 471428.25 58.0648 40061.878906 70.064796 67966.820312 72.043999 321658.375 73.063103 96286.71875 98.0709 41219.050781 112.086601 76595.742188 201.065598 81432.140625 202.0755 136985.96875 203.080994 70575.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013939870 PEPMASS=203.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dinotefuran_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(NCC1CCOC1)=N[N+]([O-])=O INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939870 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939870 SCANS=6089 41.0383 58861.800781 42.0336 29731.919922 43.028801 1154584.75 43.031101 51699.171875 43.032101 29179.640625 44.036598 507725.375 44.049198 145362.125 56.036598 35687.800781 56.049198 178084.4375 57.044399 535991.3125 58.0522 235675.234375 70.064796 49282.351562 72.043999 155246.4375 153.065201 27446.730469 201.065704 134940.0 202.075699 57877.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013939871 PEPMASS=203.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dinotefuran_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(NCC1CCOC1)=N[N+]([O-])=O INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939871 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939871 SCANS=6090 43.028801 998990.5 44.036598 353455.5625 44.049198 124918.742188 56.036598 45556.78125 56.049198 132661.640625 57.044399 382402.34375 58.0522 336089.0 72.043999 252330.125 73.063103 172678.15625 87.078697 77947.78125 100.086601 53732.171875 112.086601 102413.023438 114.102203 55532.820312 201.065598 53007.359375 202.076294 63206.730469 203.080994 101082.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013939872 PEPMASS=281.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iodopropynyl butylcarbamate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC(=O)OCC#CI INCHI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) INCHIAUX=WYVVKGNFXHOCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939872 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939872 SCANS=6091 41.038399 4628.839844 44.049301 4724.299805 52.917198 4358.700195 52.917702 4781.120117 52.9184 5381.470215 52.9189 10602.919922 52.919701 9347.709961 55.017601 125817.671875 57.069599 1187737.25 57.073002 33381.761719 57.074501 27568.460938 68.049202 7411.470215 74.023399 18589.070312 82.064903 4182.160156 86.0961 37237.410156 96.080597 8806.639648 100.0755 14788.179688 110.096298 4276.669922 116.070503 11400.05957 126.904503 3609.340088 149.115295 3121.030029 155.094193 50265.960938 161.115601 9408.889648 164.919693 2149195.25 181.946396 14813.900391 182.930603 4315.069824 192.138199 29270.269531 193.141693 64150.558594 194.144501 17447.080078 195.962204 4659.990234 220.133408 63866.890625 221.136703 208513.3125 222.139297 108528.507812 238.009201 4810.339844 248.128098 6217.709961 249.131805 52237.648438 250.134293 37952.148438 250.177902 75076.5625 281.158508 15615.429688 281.999695 25015.560547 282.162109 18060.429688 282.204193 50986.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013939873 PEPMASS=281.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iodopropynyl butylcarbamate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC(=O)OCC#CI INCHI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) INCHIAUX=WYVVKGNFXHOCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939873 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939873 SCANS=6092 41.0383 63019.769531 41.040401 1861.640015 44.049198 8494.269531 45.033298 31495.400391 46.036598 5093.0 52.918598 2191.26001 52.919601 2530.800049 54.0336 3997.040039 55.017601 88025.890625 56.025398 7864.75 57.069599 698077.0625 57.073002 19342.130859 57.074501 14212.69043 68.049301 5614.709961 74.023399 17460.939453 82.065002 2411.0 86.096199 12065.139648 96.080704 4587.77002 126.904503 5598.290039 134.0952 2978.550049 135.099701 3153.100098 146.095901 3271.620117 147.099594 4225.5 148.111893 12711.429688 149.115295 17459.179688 150.118607 3597.129883 155.094193 10189.19043 160.112 56578.789062 161.115402 86028.546875 162.118607 18415.130859 163.130905 10618.419922 164.134293 2193.26001 164.398804 2325.719971 164.919693 2962839.75 165.114594 2128.409912 165.443604 2584.689941 166.118195 3286.419922 181.946503 7014.879883 182.930603 4022.639893 192.138306 57692.351562 193.141602 120529.710938 194.144501 48341.480469 220.133301 11056.110352 221.136597 35947.859375 222.139206 19672.269531 250.178101 23631.800781 END IONS BEGIN IONS TITLE=CCMSLIB00013939874 PEPMASS=281.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iodopropynyl butylcarbamate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC(=O)OCC#CI INCHI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) INCHIAUX=WYVVKGNFXHOCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939874 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939874 SCANS=6093 41.0383 67278.5625 41.040501 1936.22998 44.049198 6885.430176 45.033199 75735.359375 45.035599 2402.0 46.036598 12871.959961 47.037498 3697.550049 52.9175 5617.390137 52.9184 7696.919922 52.919201 5938.600098 52.919899 5885.200195 53.0019 2659.47998 54.0336 4057.389893 55.017601 70331.039062 55.041401 1492.300049 55.054001 1703.310059 56.025398 5971.120117 57.069599 350638.0 57.073002 8420.480469 57.074501 6031.430176 68.049301 3617.840088 74.0233 8077.529785 86.0961 2107.5 96.080704 2005.050049 125.015198 1286.050049 126.904198 13755.049805 132.080597 2996.25 133.087296 5211.910156 134.095093 9058.230469 135.099503 9497.759766 145.088394 6387.819824 146.093094 10432.080078 147.099304 5955.470215 148.112 11612.200195 149.115295 15541.55957 150.118805 3479.939941 154.935394 1658.48999 160.112106 55335.898438 161.115402 83063.078125 162.118805 17048.699219 163.130997 15647.280273 164.134598 3573.669922 164.397507 3139.199951 164.919693 3188942.75 165.444107 4036.679932 181.946793 1803.130005 192.138397 7770.959961 193.141693 15706.160156 194.144699 6588.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013939875 PEPMASS=281.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iodopropynyl butylcarbamate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC(=O)OCC#CI INCHI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) INCHIAUX=WYVVKGNFXHOCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939875 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939875 SCANS=6094 41.0383 60421.03125 41.040401 1845.310059 44.049301 4612.810059 45.033199 81200.226562 45.035599 2597.810059 46.036598 13984.959961 47.037498 4499.649902 52.917099 3046.179932 52.918201 11983.219727 52.918999 3281.139893 52.919498 5768.580078 52.9203 2492.070068 53.0019 9173.230469 53.013302 1174.5 54.0098 3300.889893 54.0336 5686.430176 55.017601 70629.148438 55.020699 1399.900024 55.041401 1566.209961 55.054001 1920.069946 56.025398 3296.959961 57.069599 147508.1875 57.074501 1528.25 68.049202 1526.369995 74.023399 1914.890015 91.054001 1371.469971 105.069702 6192.720215 106.073097 5022.22998 119.068703 1409.640015 119.085602 1210.329956 125.015099 1176.550049 126.9039 65483.488281 130.065094 3706.689941 131.069107 4525.509766 132.080399 11050.150391 133.084793 11394.950195 134.095703 12374.679688 135.099701 12204.969727 136.103104 2057.850098 144.080795 1351.77002 145.088104 13722.950195 146.092194 15733.019531 147.097198 3918.719971 148.111893 9266.75 149.115402 11670.910156 150.119095 2320.629883 160.112106 23065.140625 161.115494 33554.660156 162.118805 6599.640137 163.131195 6761.870117 164.394806 2022.630005 164.919693 2826628.0 165.446396 1789.569946 END IONS BEGIN IONS TITLE=CCMSLIB00013939876 PEPMASS=281.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iodopropynyl butylcarbamate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC(=O)OCC#CI INCHI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) INCHIAUX=WYVVKGNFXHOCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939876 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939876 SCANS=6095 41.0383 45070.789062 41.040401 1210.0 44.049301 2297.550049 45.033199 70843.203125 45.035599 2211.23999 46.036598 12588.580078 47.037498 3466.959961 52.917599 6889.399902 52.918499 8704.219727 52.919498 9598.980469 52.920399 1468.910034 53.0019 18352.570312 53.013199 1387.52002 54.0098 5719.669922 54.0336 4651.410156 55.017601 76012.4375 55.054001 1617.030029 56.025501 1126.060059 57.069599 52842.320312 68.049301 1352.359985 79.054001 2875.23999 80.057297 1429.430054 91.054001 4522.209961 92.057404 2364.909912 103.054001 1484.130005 105.069603 9980.450195 106.072998 8134.290039 117.057297 3025.360107 118.062401 2475.100098 126.903801 223866.875 130.065094 9441.400391 131.068604 9796.299805 132.080597 15531.910156 133.084305 15926.419922 134.095901 9869.360352 135.099594 10888.219727 136.103394 1459.97998 138.904404 1670.150024 144.080795 5630.850098 145.086807 10929.540039 146.091904 10383.780273 147.097107 2115.669922 148.111893 4042.840088 149.115402 5273.370117 160.112198 5141.930176 161.115601 7552.410156 162.118698 1198.640015 164.397293 1532.209961 164.919693 2200463.25 165.444504 1803.719971 END IONS BEGIN IONS TITLE=CCMSLIB00013939877 PEPMASS=281.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iodopropynyl butylcarbamate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC(=O)OCC#CI INCHI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) INCHIAUX=WYVVKGNFXHOCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939877 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939877 SCANS=6096 41.0383 30094.669922 44.049301 1109.790039 45.033199 59574.960938 45.035599 2112.199951 46.036598 9713.860352 47.037498 3293.040039 52.917999 11612.55957 52.919201 10344.679688 52.920101 3374.77002 53.0019 29179.599609 53.013199 1589.550049 54.009701 6649.850098 54.0336 4240.919922 55.017601 78941.039062 55.020699 1534.089966 55.054001 1351.22998 57.069599 18495.580078 77.0383 1369.290039 79.053902 6748.600098 80.057297 3733.850098 91.054001 7231.350098 92.057297 5077.069824 95.048897 2417.310059 96.052498 1146.719971 103.0541 3058.949951 104.057404 2288.620117 105.069702 10404.019531 106.065598 1259.599976 106.073097 8817.290039 115.054497 1363.839966 117.057198 8120.77002 118.060699 5254.029785 119.068298 1836.01001 121.084198 948.210022 126.903801 478934.28125 130.065094 12039.169922 131.068497 11923.599609 132.080597 13759.129883 133.084305 12772.860352 134.096207 6990.470215 135.099701 8084.609863 138.904007 3253.0 144.080795 6869.620117 145.085007 9382.509766 146.0914 3919.25 161.115601 1140.040039 163.911804 939.419983 164.919693 1506267.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939878 PEPMASS=281.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Iodopropynyl butylcarbamate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC(=O)OCC#CI INCHI=InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) INCHIAUX=WYVVKGNFXHOCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939878 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939878 SCANS=6097 46.036598 6430.640137 52.9175 2078.709961 52.918499 4471.52002 52.919498 2030.219971 53.0019 20217.119141 54.009701 3596.0 54.0336 3723.52002 55.017601 58134.210938 56.025398 1440.140015 57.069599 88210.632812 68.049202 1230.599976 74.023499 1321.079956 77.038399 3067.600098 78.041702 1324.26001 79.053802 2055.699951 91.054001 6018.470215 92.057198 3303.590088 95.048897 3793.48999 96.052101 1249.579956 103.054298 1889.829956 104.057503 1610.290039 105.069702 4885.029785 106.073097 4746.5 117.057198 5373.319824 118.060699 4466.040039 126.903801 425284.90625 130.065094 6303.209961 131.068695 6564.910156 132.080505 7186.080078 133.084595 7630.430176 134.095795 6816.560059 135.099701 7482.660156 138.9039 3278.149902 144.080399 3072.620117 145.086502 6853.529785 146.092194 5790.779785 147.098694 1671.300049 147.664093 9234.860352 147.669601 1805.469971 147.674301 15746.709961 147.684601 30697.660156 147.689606 2339.75 147.695007 21064.289062 147.700104 1170.050049 147.705505 15427.580078 147.713196 4591.200195 148.111893 4274.620117 149.115494 5406.620117 154.661896 2768.570068 160.112198 14453.650391 161.115494 22482.609375 162.118607 4556.509766 163.131104 3507.75 163.912201 1327.930054 164.919601 1907577.875 165.443893 1278.859985 193.141907 1437.599976 END IONS BEGIN IONS TITLE=CCMSLIB00013939879 PEPMASS=332.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlofluanid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1 INCHI=InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 INCHIAUX=WURGXGVFSMYFCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939879 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939879 SCANS=6098 40.3517 1456.420044 41.518501 1398.359985 43.785801 899.650024 44.049301 37974.359375 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7020.029785 148.6548 996.909973 153.004105 4035.669922 154.663498 2615.459961 154.677307 2760.620117 155.219696 945.219971 157.959 5921.299805 163.111801 101419.09375 176.988998 7572.810059 178.310303 969.97998 180.022705 5212.290039 187.9729 3889.899902 188.981094 8890.55957 199.053802 7730.529785 223.949905 2908882.75 224.952896 3280.939941 243.0923 894.01001 259.144196 4181.419922 263.803192 1269.709961 264.048309 3009.620117 269.008606 3587.01001 270.872711 1138.560059 273.159698 6847.22998 282.977386 1110.400024 287.912109 19082.630859 291.079193 1396.180054 296.991486 1065.439941 301.15509 11555.330078 319.164398 2185.429932 322.254089 1224.619995 332.0784 119172.289062 332.969604 5671.27002 333.021515 203851.953125 333.080994 539476.25 333.203705 1122.780029 335.67511 1551.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013939880 PEPMASS=332.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlofluanid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1 INCHI=InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 INCHIAUX=WURGXGVFSMYFCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939880 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939880 SCANS=6099 44.049198 29021.589844 52.917 4835.109863 52.917599 3947.659912 52.9184 4824.399902 52.919201 7284.72998 52.919998 5636.850098 70.039597 146942.5 71.036697 6972.77002 71.042999 14961.959961 77.038696 9087.580078 92.016098 6467.209961 92.049202 4298.120117 98.983902 32427.210938 107.085297 3869.389893 110.016502 21032.740234 115.012001 4681.680176 120.080704 6379.700195 121.044502 1459769.5 121.088402 72543.53125 121.100899 35446.941406 122.047897 851300.4375 122.676804 3425.889893 123.013397 3429819.75 123.023804 384804.1875 123.034401 10895.480469 123.0513 15059.799805 123.116699 3801.429932 123.3517 3600.070068 124.0168 3386.120117 124.0271 184537.15625 125.9869 49545.070312 129.044495 8138.759766 135.080399 3396.909912 135.116592 77603.203125 139.050003 8210.070312 140.991302 18507.990234 141.994705 8388.549805 142.971802 3348.820068 143.007004 161792.578125 143.979202 3595.98999 144.010406 76199.320312 145.101105 10551.929688 153.004196 16708.029297 163.111694 79286.109375 187.973099 10116.389648 188.980896 25488.359375 190.970093 3526.409912 223.949905 673722.3125 239.945099 9716.080078 251.956406 6472.149902 287.912506 7331.75 333.081696 5986.25 END IONS BEGIN IONS TITLE=CCMSLIB00013939881 PEPMASS=332.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlofluanid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1 INCHI=InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 INCHIAUX=WURGXGVFSMYFCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939881 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939881 SCANS=6100 44.049198 19955.75 52.9175 9165.049805 52.918598 9499.209961 52.919701 9433.75 70.039597 163149.21875 71.036697 7356.970215 71.042999 14629.150391 77.038498 21641.890625 91.053902 25944.480469 92.016098 11762.849609 92.049103 6348.080078 92.057198 10223.290039 93.069504 11903.519531 95.048798 30917.519531 96.002502 18094.970703 98.983902 33123.078125 101.0383 15317.700195 102.041603 7426.27002 105.044403 9675.230469 107.085197 17822.240234 110.016502 16794.779297 113.039398 11156.55957 115.012001 26021.689453 116.015404 8903.429688 119.048897 15645.360352 120.052299 7288.450195 120.080498 17254.509766 121.044502 1413665.375 121.088402 36376.140625 121.100899 33326.878906 122.0056 14858.629883 122.047798 830175.125 123.013397 4272909.5 123.023804 337679.40625 123.034698 34357.53125 123.0513 14592.009766 124.0271 161246.21875 124.038101 11800.469727 125.9869 31015.609375 129.044403 68633.8125 130.047806 36406.410156 135.0802 8167.839844 135.116592 52855.390625 140.991196 18066.169922 141.994705 8507.830078 143.007004 84940.453125 144.0103 39684.050781 145.101105 7678.049805 153.004105 13104.379883 163.111603 36510.238281 188.980804 10353.990234 203.967804 8379.820312 223.949799 29862.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013939882 PEPMASS=332.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlofluanid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1 INCHI=InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 INCHIAUX=WURGXGVFSMYFCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939882 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939882 SCANS=6101 44.049198 16414.339844 51.0228 9472.44043 52.917599 7087.169922 52.9184 8418.040039 52.919201 6683.720215 52.919899 5712.939941 70.039597 166850.546875 71.036697 7528.069824 71.042999 15242.990234 75.022598 20520.900391 76.0261 5768.5 77.0383 90286.546875 79.053902 4147.839844 91.041298 10054.669922 91.053902 93512.679688 92.016098 10566.360352 92.049301 4393.040039 92.057297 36563.898438 93.0569 5482.319824 93.069603 18740.990234 95.0289 9897.730469 95.048798 195492.234375 96.002502 106195.59375 96.0522 7488.459961 97.0103 8022.149902 98.983803 33633.011719 100.935204 6212.049805 101.0383 65140.539062 102.041603 36131.808594 105.044403 69737.0 105.069603 11621.790039 107.085197 24423.650391 109.044502 4010.560059 110.016502 11465.009766 113.039398 43896.101562 114.042801 16409.900391 115.012001 34802.679688 116.015503 10541.629883 119.048897 72637.0625 119.085197 9656.160156 120.0522 39285.320312 120.080498 26934.75 121.044502 1062808.375 121.088501 12475.120117 121.100998 21129.230469 122.005699 79851.28125 122.047897 615614.1875 122.678001 5003.740234 123.013397 3844297.0 123.023804 236997.0 123.034897 102978.617188 123.0513 11476.730469 123.350502 4188.919922 124.016899 4613.47998 124.0271 111634.03125 124.0383 36429.449219 125.986801 18230.259766 129.044403 238186.71875 130.047806 133879.9375 135.0802 7389.220215 135.116592 19283.609375 140.991302 11948.860352 141.002594 4700.910156 141.994598 5656.459961 143.007004 27955.0 144.010406 12710.80957 145.101105 3860.47998 153.004105 8417.459961 154.011703 4509.410156 163.111603 9188.280273 197.072403 4371.560059 203.967606 4759.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013939883 PEPMASS=332.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlofluanid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1 INCHI=InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 INCHIAUX=WURGXGVFSMYFCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939883 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939883 SCANS=6102 51.022701 34941.761719 70.039597 169609.765625 75.022598 75111.03125 76.026001 27487.970703 77.0382 267879.21875 91.053902 146740.296875 92.057198 57640.558594 95.0289 23272.369141 95.048798 612945.6875 96.002502 255003.15625 97.0103 20579.880859 98.983902 31296.869141 101.0383 155841.0625 102.041603 85290.0625 105.044403 231545.1875 113.039398 91926.929688 114.042801 35270.648438 119.048897 164613.0625 120.0522 93906.007812 120.080399 28469.830078 121.044502 582632.5625 122.0056 190359.625 122.047897 336888.1875 123.013397 2735225.0 123.023903 115314.59375 123.035004 171850.546875 124.027199 54147.671875 124.038399 63720.921875 129.044403 402545.78125 130.047806 232493.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013939884 PEPMASS=332.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dichlofluanid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1 INCHI=InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 INCHIAUX=WURGXGVFSMYFCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939884 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939884 SCANS=6103 51.022701 117133.070312 70.039597 163831.90625 75.022598 213730.265625 76.025902 81732.90625 77.0383 507136.9375 91.053902 147591.921875 92.057198 51497.039062 95.028801 45042.539062 95.048798 1077845.5 96.002502 316159.875 98.983902 29227.480469 101.0383 218208.703125 102.041603 121470.023438 105.044403 410831.0 113.039398 135221.0 114.042801 51452.78125 119.048897 208885.234375 120.0522 119737.242188 121.044502 236812.0625 122.0056 220288.109375 122.047897 134855.671875 123.013397 1417901.625 123.023903 44678.320312 123.035004 203910.453125 124.038399 76317.8125 129.044403 414051.125 130.047806 238938.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013939885 PEPMASS=332.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dichlofluanid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1 INCHI=InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 INCHIAUX=WURGXGVFSMYFCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939885 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939885 SCANS=6104 51.022701 166103.671875 70.039597 139559.953125 75.022598 264500.25 76.025902 101439.429688 77.0383 399075.125 91.053902 77987.4375 95.0289 35413.648438 95.048798 525004.4375 96.002502 139760.546875 98.983902 28483.839844 101.0383 100667.023438 102.041603 57402.78125 105.044403 203147.765625 113.039398 84260.726562 114.042801 30332.300781 119.048897 94891.796875 120.0522 53101.078125 121.044502 633724.8125 122.005699 108978.34375 122.047897 365150.5625 123.013496 2322504.75 123.023804 140474.703125 123.035004 136179.5625 124.027199 65452.089844 124.038399 47944.699219 129.044403 222413.34375 130.047806 125686.273438 147.683395 32866.488281 147.691101 32940.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013939886 PEPMASS=460.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaflumuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) INCHIAUX=RGNPBRKPHBKNKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939886 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939886 SCANS=6105 52.917301 7047.02002 52.917999 6054.359863 52.918598 5861.399902 52.919498 8879.379883 52.9202 3925.560059 89.059402 2570.97998 133.085693 2497.179932 135.116699 1268.839966 141.014603 35507.519531 154.663101 1355.01001 154.678207 2753.350098 158.041199 632311.125 158.055496 991.070007 158.963898 678.340027 159.0448 959.619995 191.180099 693.169983 277.976807 5426.149902 325.177307 523.900024 460.991791 11735.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013939887 PEPMASS=460.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaflumuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) INCHIAUX=RGNPBRKPHBKNKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939887 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939887 SCANS=6106 45.033298 2263.330078 52.9165 1177.790039 52.9174 8456.919922 52.918201 7122.529785 52.919102 4397.290039 52.919998 7505.310059 52.920601 1729.050049 89.059402 5008.850098 133.0858 2932.040039 135.116699 3153.840088 140.030701 972.539978 141.014603 129691.007812 154.663406 1228.619995 154.677505 3439.459961 158.027405 568.450012 158.041199 791451.0 159.044907 933.150024 277.977112 4323.529785 END IONS BEGIN IONS TITLE=CCMSLIB00013939888 PEPMASS=460.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaflumuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) INCHIAUX=RGNPBRKPHBKNKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939888 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939888 SCANS=6107 45.033199 3526.27002 52.9174 10342.669922 52.918701 11081.320312 52.9198 10914.339844 52.920601 539.210022 89.059303 3539.449951 107.085403 574.719971 135.116592 2233.189941 140.030701 5499.720215 141.014496 396888.5 142.0186 486.450012 154.662704 1775.709961 154.677704 1984.910034 158.041199 488265.625 277.976715 2808.600098 END IONS BEGIN IONS TITLE=CCMSLIB00013939889 PEPMASS=460.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaflumuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) INCHIAUX=RGNPBRKPHBKNKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939889 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939889 SCANS=6108 44.012901 1062.089966 45.033199 4002.120117 52.917301 6697.470215 52.918301 9914.990234 52.919102 8274.099609 52.919899 6670.720215 63.0228 733.320007 89.059303 1165.560059 93.069801 595.5 107.085197 1267.959961 135.117203 626.289978 140.030594 14808.790039 141.014496 674725.4375 142.005402 1296.599976 142.017303 723.950012 154.6633 601.789978 154.678101 1638.380005 158.041199 207517.453125 233.8358 494.850006 243.009201 551.690002 277.976898 1096.400024 END IONS BEGIN IONS TITLE=CCMSLIB00013939890 PEPMASS=460.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaflumuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) INCHIAUX=RGNPBRKPHBKNKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939890 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939890 SCANS=6109 44.012901 2493.669922 45.033199 4831.700195 52.9175 5681.970215 52.918201 569.719971 52.9188 7167.319824 52.919701 5580.189941 52.920399 1310.910034 63.0228 1752.290039 91.0541 1003.210022 107.085403 592.27002 111.024002 2021.780029 113.0196 1808.079956 115.035301 637.640015 131.030502 2294.159912 140.030594 20123.419922 141.003494 1659.449951 141.014496 747770.0625 141.025604 34968.25 142.005295 2788.23999 142.017593 1391.040039 147.664307 4124.629883 147.669907 3523.709961 147.674896 5086.27002 147.680206 4743.629883 147.685806 9553.490234 147.691299 7013.740234 147.696701 5668.620117 147.701904 4098.149902 147.707108 4961.220215 147.714096 2628.159912 148.030502 3694.139893 154.6633 644.169983 154.6772 2087.560059 158.041199 55976.261719 160.979202 471.859985 176.974396 629.549988 447.837097 499.320007 END IONS BEGIN IONS TITLE=CCMSLIB00013939891 PEPMASS=460.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Hexaflumuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) INCHIAUX=RGNPBRKPHBKNKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939891 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939891 SCANS=6110 44.013 1659.0 45.033199 1625.619995 52.9174 6897.549805 52.918098 4860.870117 52.9189 10815.730469 52.919998 7963.109863 52.920601 1752.02002 63.022701 6065.850098 83.029099 1103.109985 111.023903 5606.399902 113.0196 5068.600098 115.035202 954.97998 120.024101 901.849976 131.030106 5964.830078 140.030502 11871.650391 141.014404 413727.65625 141.025894 62493.351562 142.005005 1375.369995 142.0177 877.070007 147.6772 898.549988 147.688599 1922.030029 148.030304 6283.959961 154.662704 2093.669922 158.041 6443.850098 END IONS BEGIN IONS TITLE=CCMSLIB00013939892 PEPMASS=460.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Hexaflumuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28) INCHIAUX=RGNPBRKPHBKNKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939892 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939892 SCANS=6111 63.022598 9125.320312 89.059402 987.190002 100.017899 1497.310059 111.023697 4382.72998 113.019501 7339.410156 131.030197 5823.640137 135.116592 893.719971 140.030502 9238.070312 141.014496 403758.375 141.025803 57256.621094 142.0056 1053.800049 147.658005 815.869995 147.666595 12036.769531 147.673904 14092.179688 147.679901 12565.009766 147.686005 24237.480469 147.691498 15772.740234 147.697205 14473.599609 147.702103 7808.859863 147.707108 10000.379883 147.712296 7110.200195 148.030594 4108.779785 158.041199 174778.0625 277.976807 2185.070068 END IONS BEGIN IONS TITLE=CCMSLIB00013939893 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rotenone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939893 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939893 SCANS=6112 52.9179 17402.880859 52.919498 13394.669922 154.662903 3477.860107 167.069901 5274.310059 179.069901 4026.209961 189.090302 3708.550049 192.077606 21422.820312 203.070007 10366.849609 213.090698 28779.929688 241.085495 8075.799805 395.149109 183425.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013939894 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rotenone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939894 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939894 SCANS=6113 52.9174 5988.810059 52.918598 8008.080078 52.919998 6009.919922 139.075104 31098.369141 147.080307 3957.389893 154.6633 4570.450195 154.677505 4466.810059 167.070099 63424.019531 179.070007 52389.398438 189.090805 39956.300781 191.069901 22038.740234 192.077896 147973.6875 193.085693 17917.259766 195.080704 5482.839844 203.070099 75544.078125 213.090897 163667.21875 220.072495 5298.660156 241.085999 32657.330078 395.148804 19202.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013939895 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rotenone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939895 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939895 SCANS=6114 52.917702 18551.119141 52.919601 8566.540039 52.920399 5630.080078 109.064499 4367.080078 124.051697 11847.80957 133.064697 5974.669922 135.044006 9144.330078 137.059601 4452.410156 139.074997 55132.738281 147.044006 3986.810059 147.080399 14694.19043 151.075104 20989.519531 155.070099 4992.470215 161.023102 7918.649902 161.059494 7073.830078 162.067307 11819.110352 165.090805 10428.839844 167.070099 23160.970703 171.080307 3752.330078 177.054306 15465.280273 179.070099 40645.710938 185.059402 4665.890137 189.090805 16097.530273 191.070099 41328.511719 192.077896 123242.648438 193.085693 13165.839844 195.080307 39506.78125 198.067505 16886.580078 203.070206 63141.660156 213.091003 116766.796875 241.085907 5581.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013939896 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rotenone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939896 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939896 SCANS=6115 52.917702 18982.119141 52.919399 7157.350098 52.9202 5681.879883 79.054001 8479.219727 91.053902 7745.810059 95.049004 5353.939941 105.069702 4027.649902 107.048798 2785.669922 108.056602 7026.850098 109.064598 7009.680176 121.0644 10703.870117 124.051498 15936.049805 129.069794 5176.209961 133.064407 13075.679688 135.044098 7656.02002 136.051697 6217.410156 137.059402 4042.370117 139.075104 25893.570312 147.043793 14805.900391 147.079895 14923.360352 148.051605 5149.149902 149.023193 2893.199951 149.059402 4007.47998 151.075104 43914.878906 154.677505 3674.389893 155.069901 5775.5 159.0439 10852.120117 161.022995 11464.580078 161.059402 16861.400391 162.067093 11310.69043 165.0905 6279.560059 167.070297 3581.419922 170.072403 9949.469727 171.080505 3574.780029 177.054306 42958.210938 179.070099 10323.019531 185.059799 5792.899902 191.070007 74821.28125 192.077805 33566.261719 195.0802 43677.851562 198.0672 37031.488281 203.069901 18911.949219 213.090897 39271.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013939897 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rotenone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939897 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939897 SCANS=6116 52.917301 12961.719727 52.919498 18290.189453 77.0382 6969.22998 79.053802 16449.039062 81.069603 4929.600098 91.053802 18456.189453 93.069603 3392.25 94.0411 5938.049805 95.048698 14879.870117 103.053802 8082.540039 105.033203 5362.830078 105.069298 7737.200195 107.048599 11393.709961 108.056602 7496.069824 109.064598 5439.450195 118.040901 6324.47998 119.048897 3810.050049 121.064499 19190.710938 124.051598 11968.990234 128.0616 8557.019531 129.069595 4267.120117 131.048492 4898.759766 133.028198 3968.090088 133.064301 10118.099609 135.0439 6349.040039 136.051697 5348.609863 139.074997 9712.179688 147.043701 22861.910156 147.080093 6100.930176 148.051193 6285.740234 149.023102 4698.740234 149.059494 7497.169922 151.075104 37905.449219 152.061905 6600.100098 159.043793 13482.889648 160.051605 4782.810059 161.023193 5249.259766 161.059402 18876.699219 162.067307 6826.600098 169.064407 17767.070312 170.072205 13503.889648 177.054306 27102.339844 185.059998 2672.26001 191.070007 58833.71875 192.077606 3507.389893 195.080093 30691.009766 197.059204 3842.060059 198.067307 30081.460938 213.090393 6866.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013939898 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Rotenone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939898 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939898 SCANS=6117 43.0177 4245.589844 51.022598 1492.569946 52.917801 11709.610352 52.919102 15100.80957 52.9203 3472.879883 55.017601 2684.01001 65.0383 5037.950195 66.045998 3430.77002 77.0382 11954.540039 78.046204 2485.600098 79.053802 20598.240234 81.069603 4593.990234 90.046303 6160.529785 91.053802 38967.871094 92.025597 1759.920044 93.033401 2177.560059 93.069504 3360.72998 94.041 5894.089844 95.048698 29223.550781 103.053902 13738.589844 105.033203 10472.55957 105.044403 8672.0 105.069603 8594.009766 106.041496 1794.160034 107.048698 23859.689453 108.056503 8631.290039 109.027901 3703.439941 115.0541 6341.569824 118.0411 8873.610352 119.048897 6297.629883 121.064499 20844.210938 124.051697 5512.370117 128.061707 12731.120117 129.070007 3724.060059 130.040604 1717.540039 131.048798 5585.540039 132.056503 2588.179932 133.028107 6638.25 133.064499 8128.890137 135.043793 9789.509766 136.051605 2408.469971 141.069397 7331.419922 142.076996 2643.590088 144.0569 4090.379883 147.043793 32347.720703 148.051697 3686.600098 149.022797 1693.800049 149.059494 6978.870117 151.074997 21229.410156 152.061798 13715.80957 154.677505 3476.47998 159.043701 10602.480469 160.051697 3233.47998 161.024002 1626.599976 161.059402 16145.019531 165.070007 3318.02002 169.064407 26601.160156 170.072601 6230.720215 176.0466 4573.77002 177.054199 8514.629883 191.070007 37670.480469 195.0802 14156.530273 197.060104 5703.799805 198.067703 7541.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013939899 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Rotenone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939899 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939899 SCANS=6118 65.0383 4092.110107 77.0382 11583.969727 78.046097 2500.679932 79.053902 14735.230469 90.045998 2041.790039 91.053802 22013.630859 95.048798 16724.640625 103.054001 7809.97998 105.033096 7566.189941 105.044403 4229.109863 105.069603 4457.22998 107.048698 14220.990234 108.056801 4637.75 109.0644 4486.02002 115.053902 7439.069824 118.040604 2855.179932 119.049004 4467.810059 121.0644 10549.370117 124.051399 7031.209961 128.061905 8411.370117 129.070007 2625.719971 133.027893 2928.830078 133.064499 5285.419922 135.044006 8477.790039 136.051407 4393.689941 139.074997 25978.460938 141.069504 3385.0 144.056503 2412.0 147.043793 19185.529297 147.080307 6886.040039 147.662994 6552.890137 147.669098 17564.470703 147.673706 8105.25 147.678894 17632.800781 147.683701 18509.380859 147.688293 17269.419922 147.693893 29656.980469 147.700607 14414.889648 147.705795 12148.040039 147.711807 11457.839844 148.051895 4191.22998 149.058807 2567.72998 151.074997 24305.689453 152.061707 8254.049805 159.043594 6498.399902 161.023193 4466.189941 161.059204 13029.570312 162.067596 3742.850098 165.069397 2496.320068 165.089905 3353.870117 167.070007 8663.070312 169.064499 10891.759766 170.072296 5818.890137 177.054092 18034.529297 179.070007 14236.549805 189.090393 5359.850098 191.069901 47741.21875 192.077805 45830.691406 195.080307 31571.839844 198.067398 17605.970703 203.070099 27741.550781 213.090805 51276.0 241.086105 3551.550049 END IONS BEGIN IONS TITLE=CCMSLIB00013939900 PEPMASS=311.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprene_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(C)(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OC(C)C INCHI=InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+ INCHIAUX=NFGXHKASABOEEW-LDRANXPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939900 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939900 SCANS=6119 52.918098 9892.230469 69.069603 9474.040039 83.085098 13430.830078 95.085197 17563.869141 97.100899 15192.969727 109.100998 17505.789062 111.116501 12712.580078 121.100899 14143.209961 123.116501 13039.5 135.043793 19342.849609 135.116592 8987.040039 151.147903 7663.580078 161.095795 12645.040039 181.085495 52703.859375 182.088898 61832.558594 255.971603 10131.099609 266.963989 19124.5 311.16449 20888.060547 311.218811 8672.330078 311.256592 168566.6875 311.294708 9942.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013939901 PEPMASS=311.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprene_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(C)(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OC(C)C INCHI=InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+ INCHIAUX=NFGXHKASABOEEW-LDRANXPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939901 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939901 SCANS=6120 43.017601 2800.620117 52.916901 2796.340088 52.919701 1749.420044 55.054001 18023.810547 57.033199 11435.870117 57.069599 26785.220703 67.053902 10904.639648 69.069504 47973.550781 71.085197 3809.110107 79.0541 2282.97998 81.069397 25371.560547 83.085098 38607.820312 93.069603 7387.910156 95.085098 30479.949219 97.0644 7776.720215 97.1008 25790.820312 107.048698 45495.898438 107.085197 12153.849609 108.052101 28289.910156 109.1008 27233.009766 111.080101 6342.490234 111.116699 6847.649902 121.1007 24631.859375 123.079399 1984.410034 123.1166 12257.910156 135.043701 40877.539062 135.116592 10594.740234 137.132401 3182.149902 149.059296 12084.240234 149.132294 4722.540039 150.063095 7612.399902 161.095703 51486.679688 181.085205 5189.259766 182.089706 7746.370117 211.945602 2299.340088 225.961899 2243.830078 238.969696 2732.409912 266.9646 7853.209961 311.255615 6294.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013939902 PEPMASS=311.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprene_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(C)(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OC(C)C INCHI=InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+ INCHIAUX=NFGXHKASABOEEW-LDRANXPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939902 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939902 SCANS=6121 41.038399 4260.259766 43.017601 13142.30957 52.918098 15402.290039 52.919201 7588.299805 55.053902 42037.988281 57.033199 10009.780273 57.0695 32972.039062 67.053902 20352.439453 69.069397 53759.890625 71.085098 2738.889893 79.053902 10213.910156 81.069397 27837.130859 83.085098 28781.099609 93.069504 16590.589844 95.085098 30676.339844 97.0644 4532.060059 97.1007 8664.629883 107.048698 61613.269531 107.085098 14084.379883 108.052002 36038.351562 109.063004 1513.540039 109.1008 20232.109375 111.0802 2589.22998 121.100899 12626.089844 123.079697 3015.080078 135.043594 40118.039062 161.095703 51502.148438 210.936493 7232.97998 211.945602 10158.969727 214.933197 2446.050049 228.9478 2469.159912 END IONS BEGIN IONS TITLE=CCMSLIB00013939903 PEPMASS=311.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprene_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(C)(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OC(C)C INCHI=InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+ INCHIAUX=NFGXHKASABOEEW-LDRANXPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939903 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939903 SCANS=6122 41.038399 8449.879883 43.017601 14332.339844 43.0541 1633.420044 52.9179 12724.389648 52.9189 6506.660156 52.9198 6097.189941 55.053902 57226.238281 57.033199 11727.55957 57.069599 25910.009766 67.053902 25107.279297 69.069504 42008.390625 69.073402 1678.780029 79.054001 13491.009766 81.069504 23539.740234 83.085197 11532.80957 91.054199 5427.299805 93.069702 15868.80957 95.048698 3280.639893 95.085197 19505.369141 105.069603 4167.549805 107.048698 55397.628906 107.085403 7047.439941 108.052101 32354.919922 109.1008 8953.240234 135.043701 32184.910156 146.071594 1881.27002 161.095795 27115.390625 196.921906 8663.830078 211.945007 2229.399902 214.932602 12208.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013939904 PEPMASS=311.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprene_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(C)(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OC(C)C INCHI=InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+ INCHIAUX=NFGXHKASABOEEW-LDRANXPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939904 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939904 SCANS=6123 41.038399 19156.890625 43.017601 17254.439453 51.939701 9249.299805 52.917801 11274.230469 52.9189 11375.629883 52.920101 3528.120117 55.053902 55714.230469 55.056599 2271.129883 57.033199 4071.959961 57.069599 20931.599609 67.053802 25784.589844 69.069504 30357.990234 77.0382 3272.379883 79.053902 16293.959961 81.069504 17986.390625 91.053902 19228.580078 93.069397 8773.730469 95.048897 16590.320312 95.085098 8906.929688 105.069504 11191.780273 107.048698 47805.460938 108.052101 26392.259766 118.0774 3362.860107 125.059196 2102.060059 135.0439 12072.580078 161.095993 4557.410156 182.906494 1388.890015 196.922302 2905.189941 200.917496 4693.930176 214.932907 11831.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013939905 PEPMASS=311.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methoprene_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(C)(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OC(C)C INCHI=InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+ INCHIAUX=NFGXHKASABOEEW-LDRANXPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939905 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939905 SCANS=6124 41.038399 19096.089844 43.017601 15945.570312 43.054001 2845.01001 45.033199 2045.280029 49.945202 2977.639893 51.939701 9247.870117 52.917 5613.779785 52.918999 19048.759766 52.9202 1770.530029 55.053902 47892.46875 57.033199 2619.0 57.069698 9973.219727 67.053902 21539.009766 69.069603 13232.30957 77.038399 3166.870117 79.053902 15997.669922 81.069504 7954.810059 91.053902 22823.429688 92.025101 3588.909912 93.069702 2096.689941 95.048698 24491.310547 105.044197 2066.370117 105.069702 11404.240234 107.048698 39817.390625 108.0522 21299.730469 118.077599 10618.360352 135.044098 1933.939941 165.069199 1807.550049 200.916504 4142.040039 214.931503 2329.530029 END IONS BEGIN IONS TITLE=CCMSLIB00013939906 PEPMASS=311.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methoprene_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(C)(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OC(C)C INCHI=InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+ INCHIAUX=NFGXHKASABOEEW-LDRANXPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939906 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939906 SCANS=6125 51.939701 4389.549805 55.053902 35721.019531 57.033199 3318.97998 57.069599 13788.980469 67.053902 16624.119141 69.069603 26236.449219 77.0383 3500.429932 79.053902 13136.669922 81.069504 16741.919922 83.085197 2671.290039 91.053902 10651.839844 93.069298 1333.930054 95.048698 12986.780273 95.085197 5780.930176 105.069504 2249.280029 107.048698 38412.839844 108.052101 22877.980469 109.101303 1872.589966 135.043701 13656.459961 147.658798 3400.620117 147.664001 3783.780029 147.669205 15036.160156 147.6763 10322.589844 147.683395 41221.199219 147.693497 32026.279297 147.699402 4897.580078 147.704697 17429.080078 147.7099 3794.409912 147.715103 6301.350098 161.095596 17929.699219 214.932907 7565.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013939907 PEPMASS=152.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzisothiazolone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NSC2=C1C=CC=C2 INCHI=InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) INCHIAUX=DMSMPAJRVJJAGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939907 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939907 SCANS=6126 43.0177 29315.5 52.9174 3760.25 52.918701 10296.05957 52.919201 627.140015 52.919701 3354.129883 65.038597 4445.669922 92.049301 7080.330078 105.033401 5442.819824 107.049004 4293.439941 109.010498 32157.330078 110.059799 1936388.875 111.0439 28698.240234 134.0056 1073.530029 134.059998 48588.230469 151.007599 943.619995 151.556107 2032.920044 151.609207 694.090027 152.016495 3680226.25 152.070496 4418581.0 152.478607 2199.570068 END IONS BEGIN IONS TITLE=CCMSLIB00013939908 PEPMASS=152.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzisothiazolone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NSC2=C1C=CC=C2 INCHI=InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) INCHIAUX=DMSMPAJRVJJAGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939908 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939908 SCANS=6127 43.017601 219151.984375 65.0383 101951.601562 80.049202 32860.660156 82.064796 70357.046875 92.049202 197843.109375 93.033203 223534.296875 105.033302 191143.515625 109.010498 489225.3125 110.059799 4157554.5 111.0438 232468.0 121.039497 12076.950195 124.0214 14003.870117 134.005798 127706.703125 134.059906 75934.867188 152.016495 2683087.0 152.070496 571400.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939909 PEPMASS=152.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benzisothiazolone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NSC2=C1C=CC=C2 INCHI=InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) INCHIAUX=DMSMPAJRVJJAGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939909 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939909 SCANS=6128 43.017601 363922.3125 50.014801 54681.238281 51.022598 147154.84375 53.0383 42801.570312 62.014702 30560.289062 63.022499 163139.6875 64.017799 59354.429688 65.0382 787485.5 67.041298 36251.949219 68.978996 99034.210938 77.0382 64715.5 80.049103 163193.796875 82.064697 31271.980469 90.033401 167637.8125 92.049004 90673.492188 93.033096 50080.449219 93.0569 58403.019531 95.048698 212565.0 105.033096 98157.3125 105.044296 78346.140625 106.994598 49711.050781 109.0103 142052.484375 109.051804 54275.160156 110.059601 109012.21875 111.043602 124708.492188 134.005493 110259.5 147.686905 43091.289062 152.016098 61110.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013939910 PEPMASS=152.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzisothiazolone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NSC2=C1C=CC=C2 INCHI=InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) INCHIAUX=DMSMPAJRVJJAGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939910 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939910 SCANS=6129 43.017601 389752.21875 65.0382 768189.625 77.0383 40780.421875 80.049103 187357.953125 82.064697 154663.796875 90.033501 114760.453125 92.049103 429090.4375 93.033096 500930.25 93.0569 43075.390625 95.048798 102354.070312 105.033302 506246.53125 105.044701 35154.640625 106.994797 48888.851562 109.010498 763601.75 109.051903 62837.039062 110.0597 1774359.75 111.043701 518512.125 121.039299 62197.101562 134.005798 502160.375 152.016403 996128.625 END IONS BEGIN IONS TITLE=CCMSLIB00013939911 PEPMASS=152.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzisothiazolone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NSC2=C1C=CC=C2 INCHI=InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) INCHIAUX=DMSMPAJRVJJAGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939911 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939911 SCANS=6130 43.017601 485314.625 63.022598 94285.578125 65.0382 1584023.125 67.041298 53159.851562 77.0382 131018.1875 80.049103 275239.0 82.064697 93151.726562 90.033501 364139.53125 92.049103 272205.5625 93.033096 255086.9375 93.0569 97507.117188 95.048798 305772.625 105.033302 312647.9375 105.044502 113761.289062 106.994698 129398.453125 109.010399 419420.09375 109.051903 120509.28125 110.0597 358089.9375 111.043701 303482.40625 121.039299 61886.75 134.005798 362193.5625 152.016403 191912.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013939912 PEPMASS=152.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzisothiazolone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1NSC2=C1C=CC=C2 INCHI=InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) INCHIAUX=DMSMPAJRVJJAGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939912 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939912 SCANS=6131 43.017601 508654.125 51.022598 54466.621094 53.0382 60129.261719 63.022499 242591.375 64.017799 45338.308594 65.0382 1506176.25 67.041298 67594.210938 68.978996 53881.648438 77.0382 188546.015625 80.049103 251915.953125 90.033401 369531.03125 92.049103 90988.960938 93.033096 60194.179688 93.0569 114696.523438 95.048698 387237.53125 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190.042892 5068.540039 211.009094 12838.740234 226.019501 7633.589844 253.031693 4091.639893 END IONS BEGIN IONS TITLE=CCMSLIB00013939917 PEPMASS=253.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiacloprid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 INCHI=InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- INCHIAUX=HOKKPVIRMVDYPB-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939917 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939917 SCANS=6136 48.983799 2776.389893 52.917301 6235.899902 52.918499 7850.029785 52.919498 10195.740234 58.994701 4407.939941 62.014999 2540.679932 63.022598 116099.398438 64.017899 10155.44043 65.0382 41090.648438 72.983597 140348.875 74.999298 3066.129883 80.049103 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126.360199 1637.26001 144.020706 225057.703125 151.005295 5588.689941 154.662003 911.039978 END IONS BEGIN IONS TITLE=CCMSLIB00013939919 PEPMASS=253.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Thiacloprid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClC1=CC=C(CN2CCS\C2=N/C#N)C=N1 INCHI=InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- INCHIAUX=HOKKPVIRMVDYPB-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939919 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939919 SCANS=6138 48.9837 50855.351562 63.022598 604285.25 64.017799 107435.96875 65.0382 87310.101562 72.983597 1662928.25 81.033096 124480.03125 90.033401 1764861.75 91.041298 641203.0 98.999199 2567513.5 108.043999 107969.570312 126.010101 1092848.25 144.020706 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50.028599 392.73999 50.535801 333.140015 52.917198 3838.469971 52.917801 4514.540039 52.918598 10437.160156 52.919498 6253.709961 52.919998 3203.639893 57.069698 6802.430176 58.0648 158791.0625 58.068298 5231.910156 58.069901 1710.51001 60.045101 703.580017 61.053001 492.73999 62.059601 28526.119141 66.259903 336.950012 71.085197 6512.339844 73.116302 360.019989 76.075203 2039.800049 85.100899 4640.72998 89.059402 890.200012 101.059303 1943.01001 111.043701 6333.450195 122.924202 1006.099976 125.861198 362.339996 129.054199 10197.55957 129.176895 427.670013 137.630493 424.450012 141.080597 428.579987 147.064896 3033.909912 154.662704 373.589996 154.677795 463.480011 170.264999 382.940002 178.259903 409.209991 180.397003 390.720001 180.557693 422.450012 185.116806 918.200012 187.742004 392.049988 203.106598 421.359985 220.159302 414.100006 226.179993 3510.419922 230.117401 3299.23999 230.247498 834.830017 240.232407 399.079987 240.268494 48847.300781 241.275406 474.26001 257.258301 2809.879883 258.112305 27908.589844 258.2435 1662.560059 258.279114 3328315.75 259.122101 21882.330078 259.150787 1236.23999 259.169312 4817.620117 259.281311 3152.439941 259.309387 1923.339966 END IONS BEGIN IONS TITLE=CCMSLIB00013939922 PEPMASS=258.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Myristamine oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCC[N+](C)(C)[O-] INCHI=InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 INCHIAUX=ONHFWHCMZAJCFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939922 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939922 SCANS=6141 41.0383 9033.209961 42.0336 5451.660156 43.0415 1024.77002 43.054001 10334.490234 44.049198 28573.220703 44.051498 892.799988 45.033298 388.859985 45.056999 6427.640137 46.0648 3985.73999 51.080898 141.300003 52.915901 190.570007 52.917702 2315.330078 52.918999 2594.919922 52.919998 1334.25 55.053902 6159.700195 56.049198 790.23999 57.069599 74304.9375 57.073002 871.109985 57.074501 925.450012 57.955799 897.460022 58.0648 1097307.5 58.068298 36336.21875 58.069901 27320.070312 58.072899 431.940002 58.174198 1033.849976 62.0597 161968.375 62.063599 2493.620117 62.065399 2483.5 62.067501 160.389999 69.069504 6401.459961 71.085197 51331.53125 71.089996 422.670013 71.092201 169.830002 72.080498 991.849976 72.0886 138.399994 76.075302 1459.170044 81.069397 159.529999 83.048798 502.940002 83.085197 5795.169922 85.1008 30066.990234 88.075203 520.76001 89.059303 164.619995 89.078697 390.790009 97.1008 2669.159912 100.111801 1490.209961 101.059303 7960.419922 102.091103 285.549988 103.094398 234.539993 105.032997 114.349998 106.064796 6399.640137 107.072701 849.630005 107.084503 120.970001 111.043701 7304.060059 113.058998 202.580002 114.127502 938.48999 128.143295 892.849976 129.054306 1791.189941 142.158707 222.740005 147.0634 163.330002 154.662598 158.350006 154.678299 500.380005 156.174698 339.049988 166.065506 200.529999 167.072601 17030.330078 170.190201 114.779999 188.082703 260.98999 193.599197 109.940002 194.458893 117.290001 198.0914 232.720001 203.106506 1879.959961 214.320007 160.139999 226.252808 901.789978 230.117401 6363.910156 230.247894 756.460022 240.232193 235.350006 240.268494 75919.84375 258.112 335.799988 258.247894 142.339996 258.278992 393467.5625 259.121185 541.789978 259.16861 858.0 259.3078 188.190002 END IONS BEGIN IONS TITLE=CCMSLIB00013939923 PEPMASS=258.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Myristamine oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCC[N+](C)(C)[O-] INCHI=InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 INCHIAUX=ONHFWHCMZAJCFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939923 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939923 SCANS=6142 41.0383 28224.710938 41.040401 910.820007 42.0336 12387.0 43.017601 435.0 43.041401 2693.27002 43.054001 30988.890625 43.056198 1081.079956 44.049198 51407.359375 44.051498 1866.709961 44.052502 854.619995 45.056999 12753.320312 46.064899 1516.199951 52.917702 10409.200195 52.918999 9761.0 52.919899 4643.959961 55.053902 12075.209961 56.049198 2053.040039 57.069599 102644.828125 57.072899 1655.619995 57.074501 1772.48999 57.9557 1269.530029 58.0648 1244274.5 58.068298 40582.359375 58.069901 32001.810547 58.072899 492.950012 58.1744 1186.599976 60.043999 582.890015 62.0597 110186.84375 62.063599 734.690002 62.065399 1118.900024 69.069504 3690.22998 71.085098 37201.011719 72.080399 1954.670044 76.0755 438.190002 83.048798 1552.449951 83.085197 1548.199951 85.1008 11948.469727 100.111702 953.830017 101.059303 4581.970215 106.064903 4869.350098 111.043701 1787.829956 114.127296 1750.890015 128.143005 1176.709961 142.1586 516.940002 154.662994 408.059998 167.072601 22578.369141 188.082993 646.630005 198.091003 1275.209961 240.268402 19879.710938 258.278992 5494.720215 END IONS BEGIN IONS TITLE=CCMSLIB00013939924 PEPMASS=258.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Myristamine oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCC[N+](C)(C)[O-] INCHI=InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 INCHIAUX=ONHFWHCMZAJCFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939924 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939924 SCANS=6143 41.0383 41147.859375 41.040401 1671.530029 42.0336 19850.169922 43.017601 636.099976 43.041401 4462.220215 43.054001 37782.328125 43.056198 1424.280029 44.049198 65255.410156 44.051498 2607.889893 44.052502 1075.26001 45.056999 15997.860352 46.0648 1003.25 52.917999 10963.870117 52.919102 10170.290039 52.919998 2785.02002 55.053902 16619.189453 56.049099 3965.889893 57.057201 392.440002 57.069599 80889.039062 57.073002 882.26001 57.0746 686.190002 57.956001 1074.26001 58.0648 1125741.75 58.068298 38195.820312 58.069901 28446.929688 58.174099 1033.390015 59.048801 458.140015 60.044102 663.23999 62.0597 53276.289062 62.063599 524.710022 62.065399 362.450012 69.069504 2101.879883 71.072601 672.97998 71.085098 11790.419922 72.080399 2526.379883 83.048798 1193.47998 84.080399 612.190002 85.1008 1458.98999 101.059402 904.549988 106.064796 1396.810059 114.127502 1295.540039 128.142899 674.700012 130.064896 796.059998 154.677002 339.019989 167.072601 20728.009766 240.2686 2788.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013939925 PEPMASS=258.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Myristamine oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCC[N+](C)(C)[O-] INCHI=InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 INCHIAUX=ONHFWHCMZAJCFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939925 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939925 SCANS=6144 41.0383 49009.988281 41.040401 1980.640015 41.041302 314.170013 42.0336 28261.039062 42.035702 317.790009 43.017601 1067.689941 43.041401 6850.029785 43.053902 36136.378906 43.056198 1180.060059 44.049198 73522.828125 44.051601 2969.850098 44.052502 1437.300049 45.056999 17014.880859 46.0648 1107.380005 52.917702 10209.549805 52.9193 14502.089844 53.013199 537.159973 55.053902 16553.919922 56.049099 6370.990234 57.057201 1084.73999 57.069599 47304.140625 57.072899 252.479996 57.074501 278.790009 57.9561 631.640015 58.0648 1008274.9375 58.068298 34402.03125 58.069901 25913.730469 58.174 644.840027 58.1768 251.259995 59.048801 295.220001 60.044102 666.080017 62.0597 24194.460938 69.069603 773.880005 71.072601 756.320007 71.085098 2495.870117 72.080399 1639.51001 83.048798 367.899994 84.080399 657.330017 91.053703 610.340027 106.064796 413.450012 114.127403 486.609985 130.064804 1555.609985 144.080795 239.020004 154.064804 983.5 154.662903 381.420013 166.064697 1102.369995 167.072601 13353.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013939926 PEPMASS=258.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Myristamine oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCC[N+](C)(C)[O-] INCHI=InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 INCHIAUX=ONHFWHCMZAJCFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939926 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939926 SCANS=6145 41.0383 49950.519531 41.040401 2033.48999 41.041302 567.140015 42.0336 39546.738281 42.035702 703.559998 42.036701 276.799988 43.017601 1192.880005 43.041401 10277.030273 43.053902 29352.240234 43.056198 644.200012 43.057301 192.059998 44.049198 77504.546875 44.051498 3020.840088 44.052502 1683.709961 45.056999 14528.269531 46.0648 777.440002 52.917801 12739.490234 52.919399 11930.269531 52.920502 470.200012 53.0019 235.020004 53.0131 971.340027 55.053902 11858.240234 56.049198 9344.740234 57.057098 1048.630005 57.069599 23084.119141 57.9561 692.909973 58.0648 876993.75 58.068298 30722.720703 58.069901 20765.970703 58.174198 487.019989 58.176701 192.869995 60.043999 851.390015 62.0597 9903.570312 69.069504 363.579987 71.0728 372.470001 72.080399 605.659973 84.080399 763.080017 91.053802 1449.939941 95.048698 538.820007 106.064697 230.850006 115.054001 193.509995 130.064804 1458.140015 154.064804 1107.829956 154.662292 341.540009 154.677505 240.619995 166.064804 3213.840088 167.0728 2448.050049 END IONS BEGIN IONS TITLE=CCMSLIB00013939927 PEPMASS=258.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Myristamine oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCC[N+](C)(C)[O-] INCHI=InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 INCHIAUX=ONHFWHCMZAJCFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939927 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939927 SCANS=6146 45.033199 252.330002 45.056999 7995.709961 46.0648 259.359985 53.0131 1007.75 55.053902 9271.910156 56.049198 8337.549805 57.057098 1037.369995 57.069599 42390.851562 57.073101 233.570007 57.956001 360.76001 58.0648 854744.75 58.068298 29131.080078 58.069901 20171.119141 58.174099 344.679993 59.049 252.529999 60.043999 1268.209961 62.0597 33260.421875 62.0634 262.679993 69.069504 1061.420044 71.072601 344.25 71.085098 8574.719727 72.080399 1287.280029 83.048798 447.730011 84.080498 264.329987 85.1008 1370.099976 91.053902 359.690002 95.048698 221.910004 101.059402 517.539978 106.064697 279.380005 111.043701 209.860001 114.127197 492.339996 115.053497 219.380005 128.143005 360.109985 130.064697 354.23999 147.662903 9058.700195 147.670502 21390.740234 147.679703 29696.839844 147.683701 433.329987 147.688599 43520.910156 147.694702 2754.280029 147.698593 26041.580078 147.7043 634.700012 147.707794 19203.560547 147.7146 4400.75 166.065201 358.51001 167.072693 8106.680176 240.268295 4235.180176 END IONS BEGIN IONS TITLE=CCMSLIB00013939928 PEPMASS=324.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azamethiphos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)OC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 INCHIAUX=VNKBTWQZTQIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939928 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939928 SCANS=6147 44.5093 1422.5 48.644798 1421.540039 49.450699 1397.369995 50.009701 1295.219971 52.917099 2092.360107 52.917801 7234.790039 52.9184 13745.769531 52.919201 18181.880859 52.919998 4155.200195 52.9212 1655.959961 55.332699 1663.030029 56.5466 1613.359985 56.879501 1731.569946 60.179501 1515.439941 61.010502 32367.939453 62.793999 1599.579956 63.400398 1437.560059 65.454201 1567.390015 70.0019 1625.47998 71.657997 1310.780029 72.984703 1318.160034 76.0187 8193.549805 76.723701 1336.790039 84.985497 1668.640015 90.541801 1565.98999 101.222397 1718.579956 111.995399 24541.529297 114.010399 6047.720215 127.9897 400184.8125 130.005402 49034.96875 133.532196 1353.560059 137.1185 1491.800049 139.005905 100632.351562 142.992599 224430.75 143.005096 2100.52002 152.793594 1722.780029 154.992599 76727.601562 170.995605 955524.125 182.386993 5509.959961 182.995605 12833090.0 183.609894 5435.149902 183.9991 6875.259766 193.286102 1523.22998 201.006302 194464.9375 215.021896 638716.5 267.984497 1562.02002 278.9935 23711.919922 324.981415 1755709.5 325.163208 7876.319824 325.286011 1610.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013939929 PEPMASS=324.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azamethiphos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)OC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 INCHIAUX=VNKBTWQZTQIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939929 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939929 SCANS=6148 61.010399 9769.629883 76.018402 20830.039062 111.994698 240545.078125 114.0103 31765.210938 115.9897 16825.970703 124.982002 35179.441406 127.015404 24968.830078 127.9897 1783485.5 130.005295 715254.875 139.005707 3488172.75 142.992599 96161.992188 154.992706 18408.349609 157.016602 13562.160156 170.995697 128686.132812 182.385895 8230.169922 182.995697 7915933.0 183.608795 8555.610352 183.999405 7605.580078 201.0065 39108.640625 215.022095 44295.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013939930 PEPMASS=324.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azamethiphos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)OC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 INCHIAUX=VNKBTWQZTQIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939930 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939930 SCANS=6149 52.9174 7687.629883 52.9188 9188.969727 52.920101 8923.080078 66.0336 10252.919922 76.017899 135278.890625 84.983803 21281.720703 94.028503 27100.599609 103.0289 12470.650391 111.994698 1837973.375 112.0392 8255.259766 114.0103 41324.371094 121.039597 18163.769531 124.982002 25599.359375 127.015404 55763.339844 127.9897 2330839.5 130.005295 4014205.25 132.009506 7657.339844 139.005707 4766354.0 142.992599 57675.21875 144.021301 8303.450195 157.0168 9013.349609 170.995804 21440.099609 182.995804 1524150.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939931 PEPMASS=324.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azamethiphos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)OC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 INCHIAUX=VNKBTWQZTQIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939931 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939931 SCANS=6150 41.038601 621.359985 44.012901 29766.150391 50.015202 9569.780273 51.022701 34189.988281 52.018101 6984.470215 52.917099 768.900024 52.9179 7216.660156 52.9188 10585.889648 52.9198 7033.279785 53.001999 11339.980469 56.049301 2389.850098 61.978901 46731.5 66.033501 68333.921875 72.983902 1758.709961 75.010201 8021.859863 76.017899 924818.75 76.023102 3476.370117 76.025497 11026.879883 77.025902 1155.160034 78.994003 8908.19043 84.983704 148039.15625 94.022697 1314.660034 94.028397 62953.28125 102.010399 1667.900024 103.028801 49276.078125 104.037102 3244.909912 111.700699 1497.969971 111.703903 2597.820068 111.987099 711.73999 111.994598 4611721.5 112.039001 35163.980469 112.286697 3038.290039 112.294197 968.669983 112.998497 1108.150024 114.0103 14535.370117 121.039398 37664.320312 124.981796 14483.219727 127.015297 57056.53125 127.989601 880375.5 128.997498 1596.51001 129.637604 1954.359985 129.642303 3385.540039 129.995605 778.080017 130.005203 5407128.0 130.370605 3699.77002 130.375504 1621.869995 130.380707 1057.569946 131.009995 4840.509766 132.009399 9255.019531 139.005493 1880515.625 139.409607 623.090027 142.992401 32388.140625 144.020905 13791.990234 154.663895 1773.25 154.677399 867.650024 157.016907 1014.690002 182.995499 128025.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013939932 PEPMASS=324.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azamethiphos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)OC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 INCHIAUX=VNKBTWQZTQIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939932 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939932 SCANS=6151 44.012901 76546.75 50.014999 22187.050781 51.022701 95594.757812 52.018002 19625.769531 52.9184 14865.040039 52.919399 10125.30957 53.0019 34624.949219 60.9837 9383.379883 61.978901 170851.875 66.033501 172433.890625 75.010101 30910.390625 76.017899 2857031.5 76.025497 44017.539062 78.994003 18378.900391 84.983704 464589.125 94.028397 99928.421875 103.028801 72953.15625 111.994598 5104873.5 112.039001 44121.519531 121.039497 30822.240234 127.015297 39991.148438 127.989601 180144.8125 130.005203 3328928.75 139.0056 403884.15625 142.992401 14165.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013939933 PEPMASS=324.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azamethiphos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)OC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 INCHIAUX=VNKBTWQZTQIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939933 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939933 SCANS=6152 44.012798 103898.898438 50.0149 57147.71875 51.022701 144408.5625 52.017899 38502.808594 53.0019 46513.011719 61.978901 348690.84375 66.033501 232301.96875 75.010002 92480.179688 76.017799 5062430.0 76.023102 50375.179688 76.025497 68820.046875 84.983597 837229.375 94.028397 107891.359375 103.028702 56475.808594 111.994598 3330885.0 112.039001 31522.169922 130.005203 1361783.25 139.005493 66680.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013939934 PEPMASS=324.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Azamethiphos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCN1C(=O)OC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 INCHIAUX=VNKBTWQZTQIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939934 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939934 SCANS=6153 50.014801 117685.539062 51.022701 62715.449219 61.978901 233762.125 66.033501 96644.8125 75.010101 192625.625 76.017899 3192962.5 84.983704 566393.5625 94.028503 61564.410156 111.994598 2520694.0 127.9897 1068104.625 130.005295 2839083.0 139.005707 1146615.875 182.995697 340967.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013939935 PEPMASS=256.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 INCHI=InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) INCHIAUX=YWTYJOPNNQFBPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939935 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939935 SCANS=6154 52.917599 9733.410156 52.9189 15473.379883 52.9202 6029.109863 56.0494 79757.476562 71.060303 1417.050049 72.0681 3271.560059 84.055496 588428.6875 97.0634 18605.539062 98.071198 10704.799805 99.048599 1195.650024 99.055199 60031.46875 126.010597 25065.869141 128.026093 256106.046875 151.018295 30982.099609 167.024399 4963.339844 168.031998 3229.02002 173.082397 14032.879883 174.073196 1082.060059 174.090103 298923.21875 175.097794 2087707.75 181.040497 1109.069946 182.026703 5857.970215 190.293594 1067.900024 193.040405 6054.120117 194.048203 14380.55957 195.030807 3253.860107 196.998795 2057.679932 203.708099 1136.050049 209.059006 2482834.5 210.066696 808863.6875 210.085297 2787.73999 212.058502 793516.9375 212.077896 4020.51001 226.061798 17304.349609 256.059814 718970.9375 256.263092 5250.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013939936 PEPMASS=256.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 INCHI=InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) INCHIAUX=YWTYJOPNNQFBPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939936 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939936 SCANS=6155 56.0494 99376.390625 84.055496 643249.8125 99.055199 120958.867188 126.010597 128403.382812 128.026199 458113.5625 151.018494 55798.761719 173.082397 56596.441406 174.090302 319603.1875 175.098007 2550234.5 209.059097 2095816.25 210.066895 108826.070312 212.058807 136465.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013939937 PEPMASS=256.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 INCHI=InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) INCHIAUX=YWTYJOPNNQFBPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939937 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939937 SCANS=6156 56.0494 100186.210938 84.055603 543411.375 99.055298 80368.640625 126.010597 212333.796875 128.026199 326074.34375 133.076096 57527.78125 146.071503 136945.96875 147.066605 137572.046875 158.071503 60016.570312 159.079407 55193.390625 167.037292 67997.09375 173.082397 142284.546875 174.090302 280764.6875 175.098007 2221485.5 209.059097 1746523.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939938 PEPMASS=256.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 INCHI=InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) INCHIAUX=YWTYJOPNNQFBPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939938 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939938 SCANS=6157 56.0494 88878.390625 84.055496 408161.6875 105.044701 64652.890625 106.065102 80628.867188 107.060402 79434.820312 119.060402 77085.5625 120.055702 57295.75 126.010498 185958.1875 128.026199 154382.90625 131.060394 62354.828125 133.063507 143868.640625 133.076004 99838.5625 134.071304 105571.117188 141.0215 96000.070312 146.071396 205223.40625 147.066605 301216.40625 148.087006 117996.179688 158.071396 133439.265625 159.0793 186459.734375 167.037201 70688.179688 173.082306 316828.84375 174.090195 227028.28125 175.098007 1003179.625 181.027695 79205.453125 209.059006 1136197.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939939 PEPMASS=256.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 INCHI=InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) INCHIAUX=YWTYJOPNNQFBPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939939 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939939 SCANS=6158 44.049301 83270.242188 56.049301 70813.710938 57.044498 34316.101562 65.038399 50108.628906 69.044502 38588.101562 78.033699 37731.929688 80.049301 78108.203125 84.055397 265086.25 90.033699 80467.523438 92.049301 60616.429688 93.057098 40401.871094 96.044197 60318.460938 98.999397 62257.238281 104.0494 44996.691406 105.044601 205503.953125 106.065002 113855.523438 107.060204 104070.976562 108.0681 33640.398438 109.063301 29765.480469 113.002602 57029.511719 114.010399 28980.490234 118.052399 67498.039062 119.047798 52098.25 119.060303 125345.84375 120.055496 141336.875 123.055199 41573.488281 126.010399 113205.546875 127.018303 53636.859375 128.026093 51855.441406 131.060303 107478.617188 132.055603 55614.230469 132.068207 44059.371094 133.0634 170020.0625 133.075897 77053.367188 134.071198 87681.0 135.079102 33049.730469 139.005707 38221.289062 141.021393 107109.3125 145.050903 33505.371094 146.071304 186375.234375 147.066498 243761.25 148.086899 99836.953125 157.063507 52965.691406 158.071304 120670.3125 159.079193 228782.984375 166.016693 80442.867188 167.037094 38512.191406 173.082199 367601.3125 174.090103 160183.203125 175.0979 232788.390625 180.021103 75187.742188 181.027603 66841.648438 191.092896 44243.929688 208.051193 73140.8125 209.059006 422321.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013939940 PEPMASS=256.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imidacloprid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 INCHI=InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) INCHIAUX=YWTYJOPNNQFBPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939940 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939940 SCANS=6159 42.0336 45728.359375 43.0289 34314.71875 44.049301 88353.59375 56.049301 56664.441406 57.044498 32812.0 63.022701 31104.25 65.0383 75882.460938 69.044502 52844.699219 72.983704 46877.878906 78.0336 123964.351562 80.049202 126565.976562 84.055397 155526.046875 90.0336 97925.15625 91.041397 53626.378906 92.036697 50255.378906 92.049301 66805.257812 93.044502 61680.351562 93.057098 37273.011719 95.048897 29635.519531 96.044197 117019.617188 98.999397 85443.648438 104.036697 31160.869141 104.049301 72036.890625 105.044502 338533.8125 106.052399 52988.050781 106.065002 83589.28125 107.060204 79754.921875 108.0681 31821.480469 109.063301 49597.941406 113.002502 55878.308594 114.0103 28136.75 117.044601 29786.410156 118.040001 28905.820312 118.052399 120058.851562 119.047798 43500.578125 119.060204 125644.070312 120.055496 169226.3125 121.039497 49769.941406 123.055199 52914.589844 126.010399 57728.691406 127.018204 56866.339844 130.039902 28471.259766 131.060196 110513.453125 132.055496 49803.960938 132.0681 53282.769531 133.063293 123153.367188 133.075806 41443.328125 134.071198 47595.371094 139.0056 53343.910156 141.021301 68471.453125 145.050797 38320.398438 146.071198 139947.796875 147.066406 131401.453125 148.086899 46958.511719 153.008698 46332.621094 157.0634 67701.210938 158.071304 92355.210938 159.079102 160729.6875 166.016602 67778.976562 173.082108 221360.140625 174.089996 81517.71875 175.0979 33769.609375 180.019897 86760.203125 181.027603 30216.060547 208.051102 35619.640625 209.059006 92519.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013939941 PEPMASS=256.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Imidacloprid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 INCHI=InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) INCHIAUX=YWTYJOPNNQFBPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939941 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939941 SCANS=6160 51.0229 62622.949219 56.0494 57248.078125 63.0229 45571.519531 65.038498 56188.660156 72.983902 56076.511719 76.018097 43990.46875 78.033798 119218.023438 80.0494 70833.140625 84.055603 227235.40625 90.033798 55078.039062 91.041603 52383.351562 92.0494 45783.699219 96.044403 63553.859375 105.0448 172122.109375 106.065201 50433.660156 107.060402 53311.671875 118.052597 53396.058594 119.060402 73186.078125 120.055702 78796.0 126.010597 99169.390625 128.026306 88912.976562 131.060501 61688.570312 133.063507 82813.929688 133.076096 50532.570312 134.071396 49775.558594 141.0215 53480.410156 146.071503 122796.671875 147.066605 144342.203125 148.087097 53831.988281 158.071503 75581.117188 159.0793 107563.570312 173.082397 185903.65625 174.090195 129679.976562 175.098007 618631.8125 209.059097 672375.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939942 PEPMASS=292.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproconazole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 INCHIAUX=UFNOUKDBUJZYDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939942 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939942 SCANS=6161 52.917599 13470.910156 52.919498 13921.790039 69.069504 6024.879883 70.039497 1557672.75 70.044197 53597.210938 70.046303 36416.019531 71.042801 5223.379883 125.014801 182534.4375 138.994293 9611.259766 236.127899 10414.379883 274.180206 10150.080078 292.121185 1329261.125 292.191193 6222.399902 END IONS BEGIN IONS TITLE=CCMSLIB00013939943 PEPMASS=292.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproconazole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 INCHIAUX=UFNOUKDBUJZYDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939943 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939943 SCANS=6162 43.0289 6303.669922 52.918098 2227.459961 52.919102 3307.5 57.069599 2402.969971 69.069603 25596.570312 70.039597 2760571.5 70.044197 55759.671875 70.046402 66585.640625 71.036697 5187.459961 71.042999 11986.290039 125.0149 790282.4375 127.012001 10337.910156 128.015305 7442.339844 138.994202 42752.460938 139.030502 8667.769531 153.027603 1981.290039 154.031296 1792.880005 154.677505 1678.359985 155.025696 4611.029785 163.030396 2358.419922 165.046402 10621.19043 180.065308 3876.429932 218.117401 1671.150024 223.089294 1487.959961 274.180786 4436.049805 292.121307 35580.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013939944 PEPMASS=292.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproconazole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 INCHIAUX=UFNOUKDBUJZYDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939944 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939944 SCANS=6163 41.038399 5196.689941 43.0177 1281.640015 43.028801 14504.849609 52.917599 8689.799805 52.918598 5257.069824 52.919498 11493.80957 52.920399 854.710022 57.069599 4092.22998 69.069603 23898.960938 70.039597 2474044.0 70.044197 59631.929688 70.046402 53590.210938 70.184898 1074.060059 71.036598 4345.459961 71.0429 8453.740234 89.0383 2682.780029 91.0541 1069.079956 98.999397 1049.73999 103.053902 1013.820007 125.0149 1160330.5 127.012001 19822.720703 128.015305 13181.990234 129.009903 1227.540039 129.069595 2508.399902 130.077499 5906.740234 137.015198 2426.840088 138.983093 1689.180054 138.994202 57466.570312 139.0056 5375.450195 139.030594 9838.69043 142.077606 1071.880005 153.027802 2673.379883 154.031097 2741.159912 154.677505 1325.97998 163.030899 1037.660034 165.046402 3743.409912 190.122604 883.98999 END IONS BEGIN IONS TITLE=CCMSLIB00013939945 PEPMASS=292.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproconazole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 INCHIAUX=UFNOUKDBUJZYDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939945 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939945 SCANS=6164 41.0383 9429.370117 43.0177 2465.389893 43.028801 28229.660156 52.917801 11775.089844 52.918598 1157.51001 52.9193 11017.450195 52.920101 1920.329956 57.069599 2566.27002 69.069603 14144.25 70.039597 2212421.25 70.044197 36925.039062 70.046402 51878.929688 71.036697 3253.209961 71.0429 8553.410156 89.0382 28435.869141 90.046204 3561.389893 91.054001 2034.579956 98.999298 9480.959961 103.053902 7179.52002 110.999298 2671.199951 125.0149 1300858.125 127.012001 22871.640625 128.015396 15869.480469 128.061798 3548.060059 129.009796 10326.910156 129.069504 4703.680176 130.077499 8450.30957 137.015305 4276.459961 138.994202 40222.609375 139.005707 23492.580078 139.030594 5726.77002 142.077698 1564.800049 154.031296 1944.380005 END IONS BEGIN IONS TITLE=CCMSLIB00013939946 PEPMASS=292.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproconazole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 INCHIAUX=UFNOUKDBUJZYDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939946 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939946 SCANS=6165 41.0383 13919.94043 43.0177 3178.969971 43.028801 48533.308594 52.9175 9430.780273 52.9189 9997.780273 52.919899 6617.169922 63.022701 3466.790039 69.069603 6809.290039 70.039597 2007154.5 70.044197 56981.78125 70.046402 44500.75 71.036697 2560.790039 71.042999 6119.160156 75.022697 2093.810059 89.0382 125914.507812 90.045998 27812.230469 91.054001 4455.259766 95.048897 2278.149902 98.999199 53807.148438 102.046097 2846.090088 103.053902 10604.259766 110.999298 7367.669922 115.053902 3763.52002 125.0149 1236300.75 127.012001 21269.279297 128.015305 15757.269531 128.061707 5504.290039 129.009796 22151.089844 129.069504 6110.209961 130.077194 4174.0 138.994202 17075.599609 139.005493 39020.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013939947 PEPMASS=292.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyproconazole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 INCHIAUX=UFNOUKDBUJZYDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939947 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939947 SCANS=6166 41.0383 14669.0 43.0177 3517.860107 43.028801 84536.109375 52.9174 6407.279785 52.9184 9289.019531 52.919498 9354.790039 63.022598 15031.669922 65.0383 7588.009766 70.039597 1766217.625 70.044197 48043.480469 70.046402 38265.980469 71.0429 5719.77002 72.983597 5372.040039 74.999298 5247.359863 75.022598 14257.089844 89.0382 273249.46875 90.045998 86641.429688 91.054001 6596.160156 95.048798 6592.410156 98.999199 139104.3125 102.046097 3521.129883 103.053902 8705.519531 110.999298 12190.740234 115.053902 8862.339844 125.0149 943367.875 127.012001 15814.150391 128.015305 10920.849609 128.061798 7455.569824 129.009796 25456.529297 129.069504 6354.299805 138.994598 5214.629883 139.005493 41067.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013939948 PEPMASS=292.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyproconazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 INCHIAUX=UFNOUKDBUJZYDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939948 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939948 SCANS=6167 63.022598 36195.21875 65.0383 8027.52002 69.069603 7263.27002 70.039597 1669623.125 70.044197 32163.310547 70.046402 35664.519531 72.983597 25704.240234 74.999199 5967.649902 75.022499 21110.550781 89.0382 195669.453125 90.045998 66646.0625 98.999199 106099.171875 115.054001 6622.359863 125.0149 853904.25 127.012001 14762.519531 128.015396 9820.759766 129.009903 12448.969727 138.994095 21727.939453 139.0056 22065.439453 147.666 16068.620117 147.674194 19384.550781 147.683304 34217.578125 147.692001 37383.261719 147.702499 25499.890625 147.711502 12560.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013939949 PEPMASS=332.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetramethrin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C INCHI=InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 INCHIAUX=CXBMCYHAMVGWJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939949 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939949 SCANS=6168 91.054001 67217.398438 135.116302 126798.25 164.070099 114701.101562 240.268097 85427.96875 332.331299 4366643.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939950 PEPMASS=332.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetramethrin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C INCHI=InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 INCHIAUX=CXBMCYHAMVGWJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939950 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939950 SCANS=6169 58.064899 500796.8125 91.054001 1919739.5 98.983902 83161.40625 119.085297 381634.25 121.101196 27232.490234 135.116699 142910.734375 163.111694 23822.960938 164.070496 206880.9375 212.237106 48707.378906 240.268707 1137608.5 332.331604 1292398.125 END IONS BEGIN IONS TITLE=CCMSLIB00013939951 PEPMASS=332.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetramethrin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C INCHI=InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 INCHIAUX=CXBMCYHAMVGWJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939951 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939951 SCANS=6170 57.069698 20706.630859 58.064899 1243877.125 58.068298 28633.5 65.038399 23899.029297 91.053902 3760742.75 93.069702 17235.730469 98.983803 86739.0 107.085197 18157.189453 119.085197 398775.28125 121.100998 21371.410156 135.116699 76472.023438 164.070496 212196.609375 240.268707 566751.5625 332.332092 34417.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013939952 PEPMASS=332.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetramethrin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C INCHI=InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 INCHIAUX=CXBMCYHAMVGWJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939952 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939952 SCANS=6171 44.049198 28451.369141 57.069599 37063.058594 58.0648 1078564.375 58.068298 28726.580078 58.069901 22683.849609 65.0382 82730.5 91.053902 3979784.5 93.069504 30061.980469 98.983803 82538.25 107.048897 45853.601562 107.085297 25786.380859 117.069504 38403.710938 119.085197 279435.5 135.043793 25381.589844 135.116501 22164.169922 164.070297 130855.78125 240.2686 134320.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013939953 PEPMASS=332.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetramethrin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C INCHI=InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 INCHIAUX=CXBMCYHAMVGWJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939953 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939953 SCANS=6172 41.0383 26767.390625 42.0336 26536.789062 44.049198 29152.279297 57.069599 36705.140625 58.0648 827297.75 58.068298 19437.320312 65.0382 198309.875 72.080399 21735.519531 79.053902 44573.480469 91.053902 3864276.75 93.069504 30113.339844 95.048798 24320.650391 98.983803 83468.578125 104.061699 18600.390625 107.048897 74510.03125 117.069504 56071.238281 119.085197 148277.515625 135.043701 20437.160156 164.070297 49419.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013939954 PEPMASS=332.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetramethrin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C INCHI=InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 INCHIAUX=CXBMCYHAMVGWJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939954 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939954 SCANS=6173 41.0383 32198.050781 42.0336 32040.960938 44.049198 30289.730469 57.069599 25358.019531 58.0648 664585.375 65.0382 388135.78125 79.053902 65053.96875 91.053902 3500302.0 95.048798 50432.429688 98.983803 69309.460938 103.053902 21593.560547 104.061699 37749.851562 107.048798 60954.300781 117.069504 48431.289062 119.085197 60034.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013939955 PEPMASS=332.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tetramethrin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C INCHI=InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 INCHIAUX=CXBMCYHAMVGWJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939955 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939955 SCANS=6174 57.069599 15889.75 58.0648 703740.1875 58.068298 17430.519531 65.0382 365071.15625 77.0382 21369.289062 79.053902 33743.769531 91.053802 3081544.75 93.069504 18237.779297 95.048798 32037.550781 98.983803 71648.882812 103.053902 15563.269531 104.061699 22461.710938 107.048798 29524.230469 117.069504 28470.160156 119.085197 166626.40625 135.116394 19900.810547 147.669006 23440.699219 147.679306 33713.878906 147.690002 49017.0 147.700806 29006.189453 147.7108 16632.269531 164.070297 80515.21875 240.268707 190610.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013939956 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperonyl butoxide_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC INCHI=InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 INCHIAUX=FIPWRIJSWJWJAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939956 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939956 SCANS=6175 52.917301 6726.700195 52.917999 5749.700195 52.9193 7675.299805 52.919899 8953.160156 119.085602 7766.439941 147.080307 18010.539062 149.059692 12210.230469 177.091003 2279744.0 178.094604 2596.649902 220.934402 12523.099609 288.922211 2789.860107 END IONS BEGIN IONS TITLE=CCMSLIB00013939957 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperonyl butoxide_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC INCHI=InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 INCHIAUX=FIPWRIJSWJWJAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939957 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939957 SCANS=6176 52.918301 2298.23999 52.919102 3054.149902 89.059502 2570.139893 90.976303 20912.699219 91.054001 9676.790039 117.07 3442.090088 119.085297 151027.015625 129.069794 8672.450195 136.051498 2287.659912 147.080307 206688.21875 149.059601 152333.640625 154.664001 3108.040039 177.091095 1796285.75 356.388611 2393.530029 END IONS BEGIN IONS TITLE=CCMSLIB00013939958 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperonyl butoxide_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC INCHI=InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 INCHIAUX=FIPWRIJSWJWJAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939958 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939958 SCANS=6177 52.917198 4723.100098 52.918499 10369.719727 52.919701 8354.139648 90.976303 15277.160156 91.053902 85803.71875 117.069603 28511.279297 119.085297 598773.0 129.069595 36572.480469 135.0439 8481.629883 136.051697 17265.390625 147.080307 480449.375 149.059601 390760.78125 177.091003 664301.0 END IONS BEGIN IONS TITLE=CCMSLIB00013939959 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperonyl butoxide_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC INCHI=InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 INCHIAUX=FIPWRIJSWJWJAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939959 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939959 SCANS=6178 52.918098 13475.950195 69.033302 8029.990234 79.053902 13875.839844 91.053902 286701.25 93.069603 15848.860352 95.048798 9696.150391 103.054001 11720.379883 104.0616 9877.070312 107.048599 8976.849609 117.069603 95019.851562 119.085197 811773.6875 129.069595 43969.300781 135.043701 10935.040039 136.051605 25588.169922 147.0802 316420.15625 149.059402 426073.875 177.090897 114445.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013939960 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperonyl butoxide_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC INCHI=InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 INCHIAUX=FIPWRIJSWJWJAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939960 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939960 SCANS=6179 65.0382 21898.269531 79.053802 40171.078125 91.053802 528491.375 93.069504 34370.328125 95.048698 29202.990234 103.053902 42695.710938 104.0616 30714.769531 107.048798 20176.839844 115.053802 18630.189453 117.069504 173541.828125 119.085197 547200.5 129.069504 31427.800781 136.051498 19848.029297 147.080093 104406.96875 149.059402 318823.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013939961 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Piperonyl butoxide_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC INCHI=InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 INCHIAUX=FIPWRIJSWJWJAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939961 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939961 SCANS=6180 65.0382 53168.730469 77.0382 29474.580078 79.053802 59974.21875 91.053802 673409.1875 93.069504 49546.839844 95.048698 68063.867188 103.053802 72401.429688 104.061699 60867.378906 105.044296 27910.929688 115.053902 38289.808594 117.069504 172982.640625 119.048698 23099.550781 119.085197 233338.53125 149.059402 175850.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013939962 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Piperonyl butoxide_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC INCHI=InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 INCHIAUX=FIPWRIJSWJWJAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939962 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939962 SCANS=6181 65.0382 61933.078125 77.0382 38400.011719 78.045998 16850.679688 79.053802 29030.199219 91.053802 380860.375 93.069504 19747.550781 95.048798 45858.25 103.053902 38862.46875 104.061699 34071.710938 105.044403 16749.449219 107.048798 10664.799805 115.053802 25370.910156 117.069603 88199.40625 119.085197 403998.09375 129.069595 21679.019531 135.0439 12742.839844 136.051804 13189.919922 147.080307 191574.453125 147.666107 19006.390625 147.676193 25104.539062 147.683197 17272.349609 147.688995 36631.039062 147.697693 27015.400391 147.707901 20323.820312 149.059494 250266.296875 177.090897 197553.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013939963 PEPMASS=146.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desphenyl Chloridazon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)NN=C1 INCHI=InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) INCHIAUX=FEWPCPCEGBPTAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939963 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939963 SCANS=6182 52.917702 5759.720215 52.9184 5689.72998 52.919201 3070.540039 100.047096 12275.959961 100.075203 2839.129883 118.064796 4623.27002 128.070404 3342.689941 146.0112 782862.625 146.022903 7125.189941 146.038406 11260.730469 146.059692 27794.269531 146.080795 34279.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013939964 PEPMASS=146.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desphenyl Chloridazon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)NN=C1 INCHI=InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) INCHIAUX=FEWPCPCEGBPTAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939964 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939964 SCANS=6183 43.017601 3593.909912 44.012901 1111.099976 44.0494 596.669983 52.916901 773.809998 52.9179 606.609985 52.918701 1239.310059 52.919498 1764.160034 54.033501 19009.630859 62.999298 558.440002 72.983597 2316.540039 75.994499 3355.330078 79.005501 656.150024 82.028503 672.450012 86.059601 3419.689941 86.096001 1517.540039 87.994499 860.48999 90.010201 4652.399902 100.047501 643.400024 100.075203 701.719971 100.111801 561.309998 100.9897 12869.160156 103.005302 529.530029 104.000702 696.030029 116.997101 47694.910156 118.064796 10622.929688 131.014694 1613.0 145.998993 732.77002 146.0112 526217.9375 146.023407 2873.850098 146.038605 987.469971 146.059692 16713.119141 146.080505 902.820007 END IONS BEGIN IONS TITLE=CCMSLIB00013939965 PEPMASS=146.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Desphenyl Chloridazon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)NN=C1 INCHI=InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) INCHIAUX=FEWPCPCEGBPTAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939965 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939965 SCANS=6184 40.018002 776.130005 41.025799 2864.139893 43.017601 1134.469971 43.028801 7510.709961 44.012798 8520.5 46.968102 3874.699951 48.9837 3026.120117 52.017899 11009.709961 53.0257 3888.399902 54.033501 19454.019531 55.028801 1516.680054 63.994598 1996.099976 66.020897 32962.089844 72.983597 2649.800049 73.978798 10171.870117 75.9944 5416.850098 87.9944 15597.820312 89.002403 705.080017 91.054001 1002.599976 100.9897 13795.94043 116.9972 13009.410156 146.011093 2097.129883 147.6586 1069.660034 147.664307 9045.820312 147.672104 20059.580078 147.682098 32643.449219 147.691406 34715.378906 147.695404 1620.060059 147.702103 21614.199219 147.7099 7888.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013939966 PEPMASS=146.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desphenyl Chloridazon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)NN=C1 INCHI=InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) INCHIAUX=FEWPCPCEGBPTAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939966 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939966 SCANS=6185 43.017601 6270.509766 43.028801 4201.200195 44.012798 6733.810059 44.049198 608.890015 52.917999 10950.259766 52.919102 5852.359863 53.0257 480.899994 54.033501 41706.25 55.028801 3426.030029 62.999298 2436.719971 63.994499 4559.049805 66.020897 5774.410156 68.023903 1179.23999 70.039497 1621.780029 72.983597 8755.719727 73.978897 5584.109863 73.991402 1831.0 75.9944 13671.410156 79.005203 660.97998 82.028099 457.369995 83.047501 584.77002 86.096001 559.460022 87.9944 16245.280273 89.002296 7140.279785 90.010201 3297.52002 91.005302 536.429993 91.053902 8605.259766 100.9897 58166.339844 101.973801 2731.060059 103.005501 1234.189941 116.9972 106955.046875 117.056503 680.900024 118.064598 1264.569946 145.9991 659.309998 146.0112 140900.3125 146.024506 852.27002 146.059799 4780.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013939967 PEPMASS=146.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desphenyl Chloridazon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)NN=C1 INCHI=InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) INCHIAUX=FEWPCPCEGBPTAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939967 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939967 SCANS=6186 43.017601 6443.129883 43.028801 8717.509766 44.012798 11819.549805 48.9837 2220.02002 52.017899 2807.090088 52.917999 10251.650391 52.919399 6530.049805 53.025799 4964.470215 54.033501 39974.421875 55.028801 5156.350098 63.994499 7217.390137 66.020897 32808.210938 72.983597 7926.290039 73.978798 17225.519531 73.991402 2001.400024 75.9944 16366.540039 87.9944 34010.980469 89.002197 5659.560059 91.053902 10543.830078 100.9897 51298.03125 101.9739 2858.570068 116.997002 57319.980469 117.056999 1261.550049 146.0112 15199.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013939968 PEPMASS=146.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desphenyl Chloridazon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)NN=C1 INCHI=InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) INCHIAUX=FEWPCPCEGBPTAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939968 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939968 SCANS=6187 41.025799 2045.680054 43.017601 3428.639893 43.028801 9976.019531 44.012798 11497.360352 48.983601 5340.359863 52.017899 8608.370117 52.9184 14387.120117 52.9198 1821.910034 53.0257 7478.700195 54.033501 31114.660156 55.028801 3678.100098 63.994499 5057.470215 66.020897 57720.898438 72.983597 5662.410156 73.978798 22576.779297 75.9944 10155.410156 87.9944 32087.769531 91.053902 4826.029785 100.9897 20349.5 116.997101 13413.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013939969 PEPMASS=146.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desphenyl Chloridazon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(Cl)C(=O)NN=C1 INCHI=InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) INCHIAUX=FEWPCPCEGBPTAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939969 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939969 SCANS=6188 41.025799 4317.359863 43.0177 1949.280029 43.028801 9412.469727 44.012798 11314.530273 46.968102 3336.409912 48.9837 5398.549805 52.017899 12668.419922 52.917999 11658.879883 52.919399 5384.629883 53.0257 5663.660156 54.033501 21156.839844 55.028801 2344.969971 63.994598 2429.939941 66.020897 60902.949219 68.012901 1310.189941 72.983597 4983.75 73.978798 16813.509766 74.986603 1220.23999 75.994499 4911.799805 87.9944 23148.130859 100.9897 4426.859863 END IONS BEGIN IONS TITLE=CCMSLIB00013939970 PEPMASS=304.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin Metabolite CGA 289267; Fenpropidin-carboxylic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(C=C1)C(C)(C)C(=O)O)CN2CCCCC2 INCHI=InChI=1S/C19H29NO2/c1-15(14-20-11-5-4-6-12-20)13-16-7-9-17(10-8-16)19(2,3)18(21)22/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22) INCHIAUX=HUBFIOLHRCECQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939970 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939970 SCANS=6189 41.795601 1934.73999 45.4907 2379.320068 47.373001 1946.849976 51.978901 1608.430054 52.916302 2617.540039 52.916901 6050.060059 52.917599 7303.560059 52.918201 9692.410156 52.918999 10523.070312 52.919498 8139.069824 52.919998 2641.179932 73.449997 2163.179932 83.921898 1915.310059 84.054298 1966.319946 86.095802 18957.679688 92.057899 1559.329956 97.356102 1572.140015 107.704903 1886.25 111.863297 1126.449951 131.201508 1250.949951 136.188599 1297.790039 148.354507 2422.790039 154.663101 2044.040039 177.090393 8069.700195 191.390198 1950.939941 192.347794 1983.579956 211.071899 2297.929932 223.0466 2237.919922 226.151993 1841.589966 228.541199 1798.839966 285.460388 2159.040039 302.917114 20032.359375 304.227112 11250664.0 305.230408 156052.78125 305.546295 16301.480469 308.24231 1911.469971 313.069885 1719.969971 END IONS BEGIN IONS TITLE=CCMSLIB00013939971 PEPMASS=304.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin Metabolite CGA 289267; Fenpropidin-carboxylic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(C=C1)C(C)(C)C(=O)O)CN2CCCCC2 INCHI=InChI=1S/C19H29NO2/c1-15(14-20-11-5-4-6-12-20)13-16-7-9-17(10-8-16)19(2,3)18(21)22/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22) INCHIAUX=HUBFIOLHRCECQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939971 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939971 SCANS=6190 52.917099 1587.599976 52.9175 1042.430054 52.9184 2282.370117 52.918999 2142.580078 52.919498 2067.25 52.919899 942.47998 52.920502 1366.140015 59.049099 698.929993 69.069702 6125.390137 84.080704 9811.040039 85.088799 1817.73999 86.096199 680447.0625 87.0439 3192.050049 91.0541 30923.929688 98.096298 21955.929688 105.069801 12212.299805 107.049103 47584.871094 119.085503 4584.160156 131.085403 7375.72998 133.101105 47441.449219 149.096207 1556.130005 154.6633 884.169983 154.6763 718.73999 161.095795 740.22998 173.132401 173339.328125 177.090897 349334.78125 178.094406 1028.72998 191.106598 13875.959961 208.068405 753.299988 219.137894 36782.550781 259.229492 2950.02002 264.467194 663.609985 289.204102 2033.390015 302.893005 979.400024 302.907593 958.47998 302.9216 7833.390137 304.227203 6323803.5 305.079315 647.710022 305.230591 83013.21875 305.541199 8549.820312 305.554413 1133.930054 305.570007 1074.829956 END IONS BEGIN IONS TITLE=CCMSLIB00013939972 PEPMASS=304.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin Metabolite CGA 289267; Fenpropidin-carboxylic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(C=C1)C(C)(C)C(=O)O)CN2CCCCC2 INCHI=InChI=1S/C19H29NO2/c1-15(14-20-11-5-4-6-12-20)13-16-7-9-17(10-8-16)19(2,3)18(21)22/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22) INCHIAUX=HUBFIOLHRCECQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939972 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939972 SCANS=6191 59.049 41704.871094 69.069801 105438.007812 84.080704 91606.796875 85.088501 44031.960938 86.096298 3368363.5 87.0439 42130.679688 91.0541 433487.125 98.096298 97746.78125 105.069801 373091.53125 107.049103 988329.8125 119.085503 65258.839844 131.085495 185010.953125 133.101196 694957.25 149.0961 50066.601562 173.132507 1036144.6875 177.091003 1956143.25 191.106705 101894.898438 219.138107 55546.988281 304.227295 1727901.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939973 PEPMASS=304.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin Metabolite CGA 289267; Fenpropidin-carboxylic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(C=C1)C(C)(C)C(=O)O)CN2CCCCC2 INCHI=InChI=1S/C19H29NO2/c1-15(14-20-11-5-4-6-12-20)13-16-7-9-17(10-8-16)19(2,3)18(21)22/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22) INCHIAUX=HUBFIOLHRCECQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939973 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939973 SCANS=6192 55.053902 85393.15625 59.048801 112005.273438 69.069603 237502.59375 84.080498 143741.03125 86.0961 2439512.25 91.054001 963310.8125 98.096199 79312.882812 105.069702 1543205.0 107.048897 2498406.75 117.069702 125578.90625 119.085403 89461.867188 131.085403 741116.875 132.093201 189132.890625 133.100998 976108.0 145.101105 161381.234375 173.132507 663149.9375 177.091095 731910.0 304.228088 71576.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013939974 PEPMASS=304.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin Metabolite CGA 289267; Fenpropidin-carboxylic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(C=C1)C(C)(C)C(=O)O)CN2CCCCC2 INCHI=InChI=1S/C19H29NO2/c1-15(14-20-11-5-4-6-12-20)13-16-7-9-17(10-8-16)19(2,3)18(21)22/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22) INCHIAUX=HUBFIOLHRCECQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939974 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939974 SCANS=6193 41.0383 72755.210938 55.053902 123503.898438 59.048801 135745.140625 69.069504 227255.515625 79.053902 156726.09375 84.080399 168027.5625 86.0961 1188789.625 91.053902 1316791.25 93.069504 94584.507812 95.048798 67982.820312 103.053902 100643.78125 105.069603 1942505.0 107.048798 2677075.0 115.053902 81783.726562 116.061798 56723.660156 117.069603 498872.15625 118.0774 130846.09375 119.085197 62533.679688 131.085297 887846.5 132.093094 318262.40625 133.100906 346121.375 145.100998 167732.09375 173.132401 141255.265625 177.090897 68478.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013939975 PEPMASS=304.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropidin Metabolite CGA 289267; Fenpropidin-carboxylic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(C=C1)C(C)(C)C(=O)O)CN2CCCCC2 INCHI=InChI=1S/C19H29NO2/c1-15(14-20-11-5-4-6-12-20)13-16-7-9-17(10-8-16)19(2,3)18(21)22/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22) INCHIAUX=HUBFIOLHRCECQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939975 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939975 SCANS=6194 41.0383 85727.8125 55.053902 111718.039062 59.048801 122071.773438 65.0382 64060.929688 69.069504 158705.765625 77.0382 123012.75 79.053802 357332.90625 84.080399 164404.34375 86.096001 560130.0 91.053802 1570247.875 93.069504 74914.453125 95.048698 249488.5 103.053802 218765.96875 104.061699 60532.390625 105.044403 75624.742188 105.069504 1391047.125 107.048698 2209583.25 115.053802 205579.0625 116.061699 141971.375 117.069504 1110699.5 118.077301 142524.890625 129.069504 78784.148438 131.085205 605461.6875 132.093002 211918.765625 133.100693 60385.109375 145.1008 76924.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013939976 PEPMASS=304.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenpropidin Metabolite CGA 289267; Fenpropidin-carboxylic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CC1=CC=C(C=C1)C(C)(C)C(=O)O)CN2CCCCC2 INCHI=InChI=1S/C19H29NO2/c1-15(14-20-11-5-4-6-12-20)13-16-7-9-17(10-8-16)19(2,3)18(21)22/h7-10,15H,4-6,11-14H2,1-3H3,(H,21,22) INCHIAUX=HUBFIOLHRCECQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939976 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939976 SCANS=6195 55.0541 62874.941406 59.049 79556.039062 65.038399 107973.351562 69.069702 125651.25 77.038498 234970.625 79.0541 194263.953125 84.080704 136230.21875 86.096298 1467854.125 91.0541 1211083.25 95.049004 227232.46875 103.0541 131882.34375 105.044601 66000.921875 105.069801 942563.125 107.049004 1631507.0 115.054199 320658.84375 116.061996 92451.257812 117.069801 624159.375 118.077599 62400.441406 131.085495 438236.40625 132.093307 131325.84375 133.101105 403676.90625 145.101196 79322.90625 173.132507 412542.65625 177.091003 669589.0 304.227295 618193.875 END IONS BEGIN IONS TITLE=CCMSLIB00013939977 PEPMASS=366.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylprop ethyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3 INCHIAUX=SLCGUGMPSUYJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939977 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939977 SCANS=6196 52.917198 8748.5 52.9179 10998.790039 52.919102 17590.019531 77.038498 23472.029297 95.048698 83965.632812 104.766197 9657.799805 105.032997 8704983.0 105.301201 11079.410156 106.0364 70040.9375 126.0522 12978.370117 262.213806 10326.30957 292.0289 49729.089844 320.023804 88316.609375 365.277496 48401.679688 366.062714 26455.890625 366.281006 28589.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013939978 PEPMASS=366.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylprop ethyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3 INCHIAUX=SLCGUGMPSUYJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939978 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939978 SCANS=6197 50.015099 5453.490234 51.0228 12843.709961 52.916901 2701.610107 52.918201 3316.860107 52.9193 3506.709961 52.920101 1959.969971 76.030403 1017.76001 77.034103 1363.380005 77.0382 104922.976562 95.048698 203235.453125 104.025597 1769.829956 104.764999 2028.5 104.7696 1758.5 105.032997 7070362.5 105.045303 1223.77002 105.297897 1109.26001 105.302902 2155.51001 106.029503 812.76001 106.0364 59849.261719 126.052101 42578.390625 127.055496 2388.449951 154.678604 961.200012 240.231705 10637.879883 241.235794 2898.820068 262.213806 13408.450195 263.217194 6026.72998 307.271912 15918.469727 308.274902 8725.400391 365.278595 1451.920044 END IONS BEGIN IONS TITLE=CCMSLIB00013939979 PEPMASS=366.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylprop ethyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3 INCHIAUX=SLCGUGMPSUYJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939979 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939979 SCANS=6198 50.014999 7760.97998 51.022701 41193.078125 52.917702 13192.730469 52.918701 8084.560059 52.919498 2968.959961 52.9202 3290.169922 53.002201 1009.359985 76.030403 1823.51001 77.0382 257340.375 77.045998 1126.079956 94.041298 813.719971 95.042702 958.940002 95.048698 596995.25 96.052498 2402.469971 104.0252 1724.030029 104.766701 5467.009766 105.032997 6390739.0 105.042297 177470.5625 105.045502 104663.859375 105.300903 5807.140137 106.0364 55421.121094 109.100601 751.789978 126.0522 9811.540039 154.663193 1397.930054 240.231995 12766.389648 241.235703 5588.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013939980 PEPMASS=366.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylprop ethyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3 INCHIAUX=SLCGUGMPSUYJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939980 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939980 SCANS=6199 50.0149 15189.620117 51.022598 81902.28125 52.917099 7385.850098 52.918301 13263.099609 52.919102 1620.319946 52.919701 7650.149902 53.038399 3343.050049 57.0695 6292.899902 71.085197 1742.680054 76.030602 1389.699951 77.0382 612519.5625 77.043602 3086.600098 77.046097 3504.22998 78.041702 2355.719971 94.041 4983.600098 94.819397 1330.0 95.048698 1522643.625 95.085403 2278.73999 95.2789 951.109985 96.0522 9154.780273 104.766899 5574.850098 105.026199 1120.199951 105.033096 4654438.5 105.043701 442063.34375 105.3004 5234.810059 106.0364 38131.199219 106.0485 1216.180054 154.661407 1129.369995 240.231903 1260.319946 END IONS BEGIN IONS TITLE=CCMSLIB00013939981 PEPMASS=366.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylprop ethyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3 INCHIAUX=SLCGUGMPSUYJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939981 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939981 SCANS=6200 50.014801 30009.919922 51.022598 160865.3125 77.038101 1032292.5625 95.048698 2554397.5 96.052101 17663.460938 105.033096 2541091.25 105.044098 793251.0625 106.0364 17567.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013939982 PEPMASS=366.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoylprop ethyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3 INCHIAUX=SLCGUGMPSUYJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939982 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939982 SCANS=6201 50.014801 59844.910156 51.022598 334819.96875 77.038101 1302473.625 95.048698 2996284.25 96.052101 21379.019531 105.033096 1087938.0 105.044296 946184.4375 105.051804 23947.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013939983 PEPMASS=366.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benzoylprop ethyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1 INCHI=InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3 INCHIAUX=SLCGUGMPSUYJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939983 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939983 SCANS=6202 51.022598 315622.875 77.038101 948401.9375 95.048698 1834888.625 105.033096 3085170.5 105.043999 573918.75 106.0364 21663.75 147.669098 21530.900391 147.679794 34216.449219 147.690399 41525.960938 147.700699 27456.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939984 PEPMASS=226.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Benzyladenine; 6-Benzylaminopurine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(NC1=C2N=CN=C2N=CN1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939984 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939984 SCANS=6203 39.999901 218.649994 40.411201 968.369995 40.561401 1009.080017 40.665298 204.740005 40.840401 216.690002 40.843102 211.429993 41.025299 446.0 41.059799 217.179993 41.267502 215.809998 41.455799 203.570007 41.557899 222.800003 41.6376 221.600006 41.730301 219.860001 41.7584 180.990005 41.9935 250.300003 42.074699 199.289993 42.1968 231.360001 42.4963 201.289993 42.5322 175.589996 42.5499 192.75 42.615799 213.279999 43.034401 179.960007 43.192101 173.940002 43.826401 178.960007 43.838299 195.600006 43.933102 196.559998 44.033298 173.699997 44.223202 191.130005 44.2328 248.059998 44.414902 177.529999 44.488201 218.110001 44.6045 241.460007 44.605499 210.020004 44.779099 196.880005 44.781502 237.809998 44.962799 183.960007 44.9739 199.300003 45.2673 177.009995 45.325401 1121.780029 45.510601 196.889999 45.7686 180.360001 45.823502 192.800003 45.962101 197.789993 46.224499 191.910004 46.696201 183.800003 47.152802 182.330002 47.2421 197.539993 47.3424 230.25 47.519501 230.479996 48.076801 202.979996 48.441601 231.470001 48.514999 230.0 48.616199 210.059998 49.047699 1006.919983 49.098 186.589996 49.103001 200.100006 49.3316 214.789993 49.5662 197.889999 49.602402 180.179993 49.662102 179.270004 49.750999 203.869995 49.847801 776.719971 50.1754 189.75 50.2663 196.919998 50.482201 206.509995 50.591202 180.470001 50.962101 213.639999 50.963299 209.320007 51.321602 186.729996 51.507999 182.070007 51.802601 197.690002 51.8055 175.110001 51.874802 197.190002 51.953999 186.860001 51.964901 218.759995 52.1371 1036.589966 52.1684 225.860001 52.756802 198.399994 52.917198 5034.580078 52.917999 12009.759766 52.919102 14944.790039 52.919998 967.619995 52.943901 251.089996 53.192501 185.759995 53.680302 191.839996 53.6889 236.389999 53.770401 440.950012 53.803398 176.429993 53.844101 186.229996 54.127899 197.550003 54.130299 220.720001 55.154999 229.110001 55.340199 207.880005 55.787899 186.809998 55.874298 237.320007 55.935501 216.240005 56.009201 193.759995 56.3829 216.710007 56.686401 180.910004 56.776001 203.259995 56.977299 232.330002 57.001301 215.139999 57.059299 221.860001 57.148998 922.23999 57.160702 593.830017 58.001598 218.009995 58.119202 198.429993 58.7687 187.119995 58.820999 180.690002 59.419998 196.320007 59.583599 226.580002 60.227901 181.889999 60.800098 669.179993 60.937099 291.070007 62.485401 215.360001 62.493599 223.410004 62.711399 537.080017 62.787201 913.070007 63.215599 185.509995 63.3979 175.880005 63.4333 203.929993 63.4538 196.770004 63.487499 180.889999 64.327499 193.210007 64.624802 179.479996 64.810402 1059.290039 66.012901 196.300003 66.088898 246.850006 66.302696 546.159973 66.333199 179.300003 66.386803 202.710007 67.012604 193.479996 67.5923 233.419998 67.754303 215.369995 68.428299 232.570007 68.636101 185.160004 69.687103 217.130005 70.537003 218.179993 70.951202 199.339996 71.4375 194.649994 72.0439 5214.640137 73.047302 934.460022 73.163399 197.639999 73.839699 201.630005 74.075203 191.559998 74.911903 977.280029 75.115799 188.580002 75.623497 222.309998 77.181297 254.119995 77.254898 198.800003 77.566498 267.709991 78.069298 192.419998 78.326599 216.330002 78.340202 189.399994 78.7276 837.309998 79.081802 205.850006 79.499603 252.389999 79.767601 190.169998 79.793404 230.630005 80.047401 989.880005 80.297096 474.26001 82.4263 217.360001 82.572304 208.630005 82.684097 190.850006 84.074699 202.630005 84.312698 320.209991 84.482201 232.970001 84.507103 190.360001 84.902 211.490005 85.971497 1056.130005 86.504799 195.589996 87.585602 225.679993 87.6968 199.039993 88.031898 237.669998 88.126404 217.360001 88.177002 536.02002 90.283897 199.270004 90.341797 198.179993 90.346397 209.520004 90.441399 205.5 90.460701 216.029999 90.839699 684.52002 90.976303 8529.830078 91.048103 466.029999 91.053902 1257464.25 91.060204 666.190002 91.802597 204.75 92.0345 880.950012 92.472504 210.639999 93.501297 199.759995 93.790497 200.240005 93.948402 200.270004 94.714302 219.460007 95.613297 393.269989 95.690102 571.450012 96.051399 184.460007 96.396103 193.649994 96.720398 227.979996 98.110802 227.210007 98.475998 203.119995 99.4207 332.75 99.733803 221.149994 100.590599 248.029999 101.618599 204.039993 101.669098 224.050003 101.857903 202.710007 102.0746 232.490005 102.373001 190.25 102.460197 211.570007 103.100998 183.850006 104.192802 251.649994 104.372803 205.889999 104.551697 256.299988 106.7248 397.600006 108.507797 221.050003 109.496101 231.070007 109.940102 193.139999 109.9786 186.449997 110.953697 212.130005 112.881798 233.179993 114.150002 193.220001 115.119598 259.529999 115.523003 205.990005 115.716202 205.470001 118.0737 182.100006 119.191902 526.409973 120.597504 211.020004 120.690903 248.539993 120.917702 695.51001 120.981796 201.149994 120.996902 295.98999 121.022697 196.309998 121.904701 1053.540039 122.152702 224.330002 122.168198 208.699997 123.609497 222.339996 125.207901 950.030029 125.701897 196.729996 125.780296 202.5 126.195099 203.690002 126.342796 191.490005 126.382698 218.320007 126.610603 276.369995 127.068703 182.759995 127.553802 245.279999 130.466599 572.719971 132.390701 191.199997 133.196198 835.460022 135.117706 726.75 136.660294 224.669998 136.9702 197.559998 136.975204 198.080002 138.368393 220.539993 138.777802 220.600006 139.732407 205.380005 140.543503 198.330002 140.891098 241.600006 140.923904 209.869995 142.020203 193.229996 143.520599 202.279999 144.578003 222.100006 144.616592 204.089996 145.329605 1114.189941 146.036102 225.490005 146.311096 248.830002 146.671494 888.179993 148.061493 64062.5 148.531693 1036.51001 148.710403 527.97998 151.232803 216.5 151.427094 208.580002 152.7444 217.050003 153.957001 522.159973 154.950699 220.279999 156.7677 206.740005 157.964493 1244.170044 158.2845 205.360001 159.670197 225.429993 160.012405 247.539993 161.307404 208.080002 161.779099 236.970001 165.632401 206.270004 166.031296 681.570007 166.048294 288.609985 166.406601 211.25 167.863693 210.399994 168.1129 332.160004 169.115402 1792.189941 170.235901 207.710007 171.0979 195.979996 173.024902 1049.290039 173.332397 238.929993 175.252304 198.869995 175.727493 212.070007 177.178802 203.740005 177.923599 209.570007 178.012405 202.759995 178.7034 1000.530029 179.137604 264.48999 180.133102 188.910004 181.108597 229.320007 181.614502 493.910004 182.1474 2463.969971 182.7341 392.660004 184.087494 590.590027 184.7686 226.070007 185.720398 240.110001 186.004303 225.820007 186.051193 204.860001 188.821503 215.899994 190.836807 219.789993 191.052399 191.979996 192.788696 1029.390015 194.115005 22372.439453 195.121796 259.079987 200.912903 199.179993 200.968597 499.179993 203.914398 232.809998 205.497299 188.960007 207.504501 208.990005 208.042801 466.690002 208.688995 255.479996 208.773697 236.449997 210.960205 219.089996 211.268402 204.419998 212.971893 210.970001 213.272705 206.149994 213.4729 252.399994 215.396698 227.619995 215.474899 979.280029 216.0271 202.410004 217.835495 194.419998 218.0159 228.910004 220.240402 187.029999 222.9785 209.5 225.100693 3851.72998 225.266693 19335.880859 226.053802 219.539993 226.0867 402.049988 226.108704 11961620.0 226.136993 4725.240234 226.421097 249.679993 226.955597 19670.359375 227.111404 21184.580078 231.517197 220.369995 231.965607 218.720001 END IONS BEGIN IONS TITLE=CCMSLIB00013939985 PEPMASS=226.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Benzyladenine; 6-Benzylaminopurine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(NC1=C2N=CN=C2N=CN1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939985 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939985 SCANS=6204 51.0229 4437.540039 52.917801 4163.680176 63.022701 3277.590088 65.0383 15140.919922 72.0439 11748.919922 89.038399 6294.859863 90.046303 4342.279785 90.838501 10313.929688 91.053802 7454374.0 91.269897 10467.370117 92.057297 7426.060059 109.050499 9628.790039 121.050697 5761.399902 140.016205 3129.27002 148.061493 169139.6875 157.075897 9333.759766 184.086807 27689.160156 199.098007 8024.790039 209.082306 12220.870117 226.108795 2136116.75 END IONS BEGIN IONS TITLE=CCMSLIB00013939986 PEPMASS=226.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Benzyladenine; 6-Benzylaminopurine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(NC1=C2N=CN=C2N=CN1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939986 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939986 SCANS=6205 51.0229 6558.97998 52.917599 10939.839844 52.9188 8749.410156 65.0382 85973.460938 72.043999 12166.55957 89.0383 8150.060059 90.046204 7124.22998 90.839104 18257.429688 91.053802 9821556.0 91.269402 17519.640625 92.057198 11733.469727 109.050499 9741.25 121.050499 10490.589844 148.061401 88947.953125 157.075699 12462.379883 184.0867 9995.44043 226.108505 102053.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013939987 PEPMASS=226.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Benzyladenine; 6-Benzylaminopurine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(NC1=C2N=CN=C2N=CN1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939987 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939987 SCANS=6206 41.038399 5134.930176 50.014999 3348.689941 51.0228 7948.790039 52.9174 7372.959961 52.9188 12312.959961 52.9198 3899.080078 63.022598 10047.5 65.0382 395263.84375 65.042297 12338.639648 65.044197 6229.009766 72.0439 10896.450195 73.047302 2811.189941 89.038399 9097.450195 90.046204 7267.330078 90.838997 22215.779297 91.053802 9590938.0 91.060402 6254.640137 91.063698 4547.740234 91.269402 21848.259766 92.057198 11368.389648 94.0401 2211.129883 109.050499 6491.27002 119.034897 9569.0 121.050598 12140.650391 130.064697 7212.700195 148.061401 28304.830078 157.075699 4358.200195 END IONS BEGIN IONS TITLE=CCMSLIB00013939988 PEPMASS=226.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Benzyladenine; 6-Benzylaminopurine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(NC1=C2N=CN=C2N=CN1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939988 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939988 SCANS=6207 41.0383 19157.380859 50.014999 3783.699951 51.0228 14257.400391 52.917301 6749.339844 52.918201 9521.769531 52.919601 7202.120117 62.014999 1609.959961 63.022598 30718.589844 64.030602 1143.890015 64.908401 1804.869995 65.0382 1224965.625 65.042297 37806.058594 65.044197 24164.650391 65.168701 1735.180054 67.028999 1516.01001 72.044098 7343.680176 73.047401 2259.350098 89.038399 9629.25 90.046303 5640.640137 90.839104 21798.740234 91.048302 1033.130005 91.053802 8205890.5 91.269302 19411.130859 91.271698 920.570007 92.0242 1945.160034 92.057198 8191.600098 94.039803 5344.330078 109.0504 1976.47998 119.034897 16356.25 121.050598 6705.02002 130.064697 5285.97998 148.061493 6735.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013939989 PEPMASS=226.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=6-Benzyladenine; 6-Benzylaminopurine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(NC1=C2N=CN=C2N=CN1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939989 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939989 SCANS=6208 41.0383 50443.800781 50.0149 6498.859863 51.022701 34012.78125 52.917599 11360.879883 52.918499 5206.509766 52.919399 5030.430176 62.0149 4240.27002 63.022598 78305.789062 64.030602 2517.469971 64.908501 4501.870117 65.0382 2342688.75 65.042297 86094.15625 65.044098 56666.488281 65.168297 3778.709961 67.0289 3000.0 72.0439 4759.009766 89.0383 11549.009766 90.046097 6429.220215 90.839104 14225.679688 91.053802 5919411.5 91.060402 21489.640625 91.269402 13763.400391 92.024101 4858.009766 92.057297 5768.419922 94.039803 4722.180176 119.034897 13629.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013939990 PEPMASS=226.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="6-Benzyladenine; 6-Benzylaminopurine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(NC1=C2N=CN=C2N=CN1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939990 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939990 SCANS=6209 50.014801 21605.769531 51.022598 73261.132812 53.0019 4454.620117 62.014702 21220.599609 63.022598 115709.90625 65.0382 1495536.75 65.042198 55024.449219 65.044197 32700.210938 72.0439 6110.930176 89.0383 12009.330078 90.046204 5137.75 90.839699 11486.889648 91.053802 5913134.5 91.2687 10833.25 92.057198 5956.97998 119.035004 7393.620117 147.665207 11616.209961 147.673401 21302.519531 147.683807 43877.941406 147.693802 33484.941406 147.704193 22755.070312 147.712494 8108.580078 148.061401 15299.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013939991 PEPMASS=249.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid Metabolite TFNG_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CNC(=O)C1=CN=CC=C1C(F)(F)F INCHI=InChI=1S/C9H7F3N2O3/c10-9(11,12)6-1-2-13-3-5(6)8(17)14-4-7(15)16/h1-3H,4H2,(H,14,17)(H,15,16) INCHIAUX=AXMBYGGSBXWTEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939991 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939991 SCANS=6210 52.917 4235.100098 52.917702 7187.290039 52.918301 3014.800049 52.918999 4956.870117 52.919701 5752.080078 159.9711 2648.610107 174.0159 15025.980469 182.023697 3951.419922 203.042297 75244.65625 227.0448 2484.610107 245.055801 6769.660156 249.020096 3300.870117 249.048004 355635.46875 249.154205 1319.099976 END IONS BEGIN IONS TITLE=CCMSLIB00013939992 PEPMASS=249.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid Metabolite TFNG_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CNC(=O)C1=CN=CC=C1C(F)(F)F INCHI=InChI=1S/C9H7F3N2O3/c10-9(11,12)6-1-2-13-3-5(6)8(17)14-4-7(15)16/h1-3H,4H2,(H,14,17)(H,15,16) INCHIAUX=AXMBYGGSBXWTEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939992 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939992 SCANS=6211 52.9174 1355.459961 52.918098 2743.679932 52.918701 5579.5 52.919498 1517.920044 148.036606 45894.96875 159.9711 5682.259766 174.0159 47515.871094 176.031601 47563.558594 182.023804 3054.23999 183.036301 23274.490234 185.050598 5715.720215 203.042496 312686.1875 227.044601 2370.899902 249.048294 59946.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013939993 PEPMASS=249.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid Metabolite TFNG_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CNC(=O)C1=CN=CC=C1C(F)(F)F INCHI=InChI=1S/C9H7F3N2O3/c10-9(11,12)6-1-2-13-3-5(6)8(17)14-4-7(15)16/h1-3H,4H2,(H,14,17)(H,15,16) INCHIAUX=AXMBYGGSBXWTEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939993 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939993 SCANS=6212 52.917702 9201.120117 52.919102 9815.94043 52.9202 1490.469971 98.039597 15766.099609 126.034897 1819.599976 128.030197 19323.429688 129.037994 18651.439453 132.960098 2468.47998 134.046799 3018.76001 144.025208 3315.060059 146.020996 12932.150391 147.028595 7608.129883 148.024002 1961.219971 148.036407 138038.453125 155.041107 25247.640625 155.059799 1521.890015 158.039597 6945.060059 159.970901 4303.040039 160.979507 1966.540039 174.015793 19057.410156 175.046997 6563.189941 176.015594 2953.689941 176.031296 121646.851562 182.024094 1886.359985 183.036102 69289.726562 185.0504 2841.159912 203.042297 121071.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013939994 PEPMASS=249.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid Metabolite TFNG_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CNC(=O)C1=CN=CC=C1C(F)(F)F INCHI=InChI=1S/C9H7F3N2O3/c10-9(11,12)6-1-2-13-3-5(6)8(17)14-4-7(15)16/h1-3H,4H2,(H,14,17)(H,15,16) INCHIAUX=AXMBYGGSBXWTEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939994 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939994 SCANS=6213 52.9179 7575.910156 52.918999 10001.820312 79.041298 9533.75 98.039597 74817.632812 101.019402 5249.399902 126.0345 11096.69043 128.030197 54500.519531 129.037994 32827.609375 144.025208 14687.110352 146.020798 22519.900391 147.028595 29259.560547 148.036407 166307.84375 155.041 24692.789062 158.039398 6284.410156 164.031296 14387.650391 176.031296 46312.308594 183.035995 22562.640625 203.042297 10469.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013939995 PEPMASS=249.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid Metabolite TFNG_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CNC(=O)C1=CN=CC=C1C(F)(F)F INCHI=InChI=1S/C9H7F3N2O3/c10-9(11,12)6-1-2-13-3-5(6)8(17)14-4-7(15)16/h1-3H,4H2,(H,14,17)(H,15,16) INCHIAUX=AXMBYGGSBXWTEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939995 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939995 SCANS=6214 52.9174 6261.069824 52.9188 15378.790039 75.0037 4552.120117 78.033501 5462.890137 79.041199 36980.199219 98.039597 134404.703125 101.019203 27570.429688 126.034698 10716.490234 128.030197 48903.839844 129.038101 28959.949219 132.960297 3734.949951 144.025299 13959.490234 146.020798 27713.240234 147.028595 45595.070312 148.036407 103946.671875 155.041199 5030.799805 158.039795 3691.47998 164.031494 11639.05957 176.031296 4867.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013939996 PEPMASS=249.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Flonicamid Metabolite TFNG_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CNC(=O)C1=CN=CC=C1C(F)(F)F INCHI=InChI=1S/C9H7F3N2O3/c10-9(11,12)6-1-2-13-3-5(6)8(17)14-4-7(15)16/h1-3H,4H2,(H,14,17)(H,15,16) INCHIAUX=AXMBYGGSBXWTEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939996 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939996 SCANS=6215 52.917301 8420.490234 52.918598 8264.179688 52.919601 8757.299805 75.0037 19144.210938 78.033401 18150.470703 79.041199 61879.101562 98.039597 132537.625 101.019302 37815.898438 104.012703 3932.620117 108.024002 4856.109863 119.010002 4443.370117 126.014801 5748.759766 126.034599 5267.140137 128.030106 25047.609375 129.037994 14153.379883 146.020905 15073.459961 147.028595 39782.640625 148.036499 33167.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013939997 PEPMASS=249.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Flonicamid Metabolite TFNG_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)CNC(=O)C1=CN=CC=C1C(F)(F)F INCHI=InChI=1S/C9H7F3N2O3/c10-9(11,12)6-1-2-13-3-5(6)8(17)14-4-7(15)16/h1-3H,4H2,(H,14,17)(H,15,16) INCHIAUX=AXMBYGGSBXWTEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939997 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939997 SCANS=6216 51.022598 12901.219727 52.030499 8498.129883 68.994301 5052.720215 75.003601 17814.080078 78.033401 13340.259766 79.041199 33794.101562 97.031898 1978.23999 98.033897 2295.050049 98.039597 73247.367188 101.019302 13174.530273 126.034302 4521.089844 128.030106 22853.699219 129.037903 15967.209961 132.960495 1440.819946 144.025406 3065.810059 146.020706 11415.089844 147.028595 18295.529297 147.663498 10081.959961 147.668701 5857.0 147.673203 18793.140625 147.678696 6218.669922 147.683899 34679.269531 147.689896 12029.379883 147.694702 22806.070312 147.700195 6716.040039 147.704803 18869.589844 147.710602 4402.470215 147.714905 4903.089844 147.732193 1670.25 148.036407 72558.25 155.041504 8001.040039 158.039902 2743.97998 164.031403 3525.040039 176.031296 28525.099609 183.035995 15225.599609 203.042007 14170.299805 END IONS BEGIN IONS TITLE=CCMSLIB00013939998 PEPMASS=364.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gibberellic acid_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939998 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939998 SCANS=6217 52.9174 12990.209961 52.9193 19031.980469 111.043602 3876.01001 154.6772 2976.419922 221.132202 13490.740234 239.142807 149189.15625 267.137512 17516.289062 283.132507 33551.699219 285.14859 21544.060547 311.127899 41224.601562 329.138489 63301.640625 364.175995 9193.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013939999 PEPMASS=364.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gibberellic acid_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013939999 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013939999 SCANS=6218 52.917301 5595.430176 52.9198 7037.77002 111.043602 18976.019531 179.0849 9681.419922 180.092896 3731.429932 193.1008 32618.289062 195.115799 3226.159912 201.090607 10377.759766 209.131699 2190.01001 221.132202 92944.726562 237.127106 3766.02002 239.1427 84154.609375 255.137695 7760.359863 265.121887 12376.509766 267.137787 22596.900391 283.132599 26210.480469 301.143188 2909.01001 311.127502 21730.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013940000 PEPMASS=364.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gibberellic acid_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940000 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940000 SCANS=6219 52.9179 15811.200195 52.919201 8305.549805 95.048698 7181.009766 111.043602 34869.910156 131.085297 8271.759766 143.085602 4996.200195 155.085205 15247.610352 157.100998 4180.009766 179.085098 28032.390625 180.092896 29955.070312 192.092804 10503.580078 193.1008 69066.976562 195.116394 7455.790039 197.132904 3938.629883 201.090897 14088.519531 206.108398 16530.460938 209.132401 7870.75 221.132095 64483.339844 237.127197 7165.069824 239.143005 11056.019531 255.1371 7420.080078 265.121704 4581.189941 267.137787 4743.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013940001 PEPMASS=364.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gibberellic acid_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940001 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940001 SCANS=6220 52.9179 20538.320312 52.919601 9917.80957 79.053902 4413.609863 83.048897 1299.900024 95.048698 8182.279785 105.069504 5325.220215 111.043602 36817.769531 129.069595 4865.390137 131.085205 11672.150391 143.085098 7552.209961 145.101395 1904.27002 154.664505 2248.100098 155.085098 21909.199219 157.100403 2614.199951 165.069504 11242.780273 167.085495 5321.810059 169.100906 4763.160156 178.077194 26313.609375 179.0849 29373.560547 180.092896 52311.089844 181.101303 5865.669922 191.084702 6358.609863 192.092697 18432.539062 193.100693 52944.761719 195.116806 5023.569824 205.100006 2229.629883 206.108704 21200.169922 209.095901 4129.709961 209.132294 4696.399902 219.116302 2864.570068 221.132004 16755.560547 END IONS BEGIN IONS TITLE=CCMSLIB00013940002 PEPMASS=364.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gibberellic acid_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940002 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940002 SCANS=6221 52.916801 2922.97998 52.917801 1956.469971 52.9188 21115.890625 55.054001 2756.050049 79.053703 2611.300049 83.048798 1587.719971 91.053902 6558.140137 95.048798 7353.060059 105.069397 8021.580078 111.043602 29005.029297 117.069298 1926.97998 128.0616 5375.799805 129.069595 6873.540039 131.085297 7170.029785 141.069702 3630.389893 142.077393 3286.969971 143.085098 7116.709961 145.100601 1669.150024 153.069504 4040.659912 154.077194 1817.069946 155.085205 20122.009766 159.079697 2065.76001 165.069504 30744.630859 166.077194 3091.709961 167.085297 4313.700195 169.101105 3964.330078 178.077194 47339.121094 179.0849 30393.119141 180.092804 42082.179688 181.100296 6115.759766 191.085205 18332.449219 192.093094 16964.669922 193.100693 25889.240234 204.092606 1835.920044 205.100998 4260.160156 206.108398 12806.320312 209.096603 2741.76001 END IONS BEGIN IONS TITLE=CCMSLIB00013940003 PEPMASS=364.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Gibberellic acid_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940003 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940003 SCANS=6222 43.017601 1661.599976 52.917801 14574.75 52.9189 10041.200195 52.919998 3598.870117 55.053902 4463.759766 63.882999 1557.160034 79.053802 2848.51001 83.048897 2165.159912 91.053802 12225.200195 95.048698 4705.290039 105.069603 8179.02002 111.043701 13833.379883 115.053703 6129.859863 128.0616 13194.280273 129.069397 11638.009766 131.085205 1886.839966 141.069504 5056.919922 142.077194 4218.870117 152.061401 3211.290039 153.069901 6868.160156 154.077393 2803.159912 154.676605 2262.419922 155.085205 16610.050781 165.069397 51820.679688 166.077698 6608.100098 167.085098 4874.609863 178.077194 62257.078125 179.085007 26385.529297 180.092896 19622.25 190.077194 2008.400024 191.085098 28106.720703 192.093094 10141.889648 193.100403 7437.390137 203.085403 2830.389893 205.101105 9845.549805 206.108398 2267.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013940004 PEPMASS=364.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Gibberellic acid_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940004 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940004 SCANS=6223 91.053703 9067.900391 95.048798 8848.19043 105.069603 4836.060059 111.043602 20539.769531 115.053902 5040.290039 128.061707 7528.129883 129.069397 4782.149902 131.085098 5121.339844 141.069305 5063.02002 143.085495 4203.580078 147.667099 19390.089844 147.6772 22589.640625 147.684799 20889.820312 147.689194 28825.710938 147.697906 21181.849609 147.702805 4771.850098 147.707993 15775.269531 152.061493 4883.939941 153.069794 8961.69043 155.085098 14472.230469 165.069504 34217.921875 178.077194 39302.53125 179.085007 26864.570312 180.092804 27768.75 189.069504 4220.02002 191.085098 14592.469727 192.092896 9528.379883 193.100693 34126.679688 206.108398 13608.009766 221.132095 27598.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013940005 PEPMASS=306.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamox_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=NUPJIGQFXCQJBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940005 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940005 SCANS=6224 41.038502 7581.060059 52.916801 4052.830078 52.9189 8829.0 58.064999 20563.900391 69.069702 209725.5 71.085297 9352.200195 86.096199 528867.875 97.064598 44390.570312 114.091202 17965.460938 149.070908 70930.6875 163.050201 20175.810547 175.050201 10456.650391 187.0867 2948.159912 191.081497 35950.269531 192.076706 147582.703125 193.060699 431350.90625 205.060394 4011.290039 210.087296 11559.69043 217.133499 210617.53125 218.092407 57512.539062 219.112595 26804.740234 220.107498 22182.359375 221.092102 6081.049805 234.160202 11732.610352 235.0952 18342.339844 243.112793 66828.570312 245.0793 5178.109863 246.087296 398130.90625 260.139496 229014.46875 261.123413 913006.875 262.126495 6051.810059 262.155304 5765.220215 263.090302 19735.970703 264.0979 484743.34375 278.150085 220772.125 288.134308 32307.140625 306.144989 649078.125 307.147491 4925.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013940006 PEPMASS=306.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamox_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=NUPJIGQFXCQJBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940006 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940006 SCANS=6225 41.038399 88203.15625 69.069702 763303.375 86.096199 911787.6875 97.064598 40602.328125 148.063004 25571.880859 149.070801 130899.9375 163.050003 309749.625 175.050095 97881.898438 177.065704 26147.769531 191.081406 190267.0625 192.076599 323369.53125 193.060593 900528.5625 217.133499 58421.0 218.092194 370955.90625 219.112701 47079.738281 235.0952 27074.550781 243.112701 104175.242188 246.087204 443720.46875 260.139404 44387.480469 261.123291 188710.765625 264.097809 62253.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013940007 PEPMASS=306.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamox_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=NUPJIGQFXCQJBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940007 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940007 SCANS=6226 41.038399 174244.046875 69.069603 665535.3125 71.072701 33527.820312 86.096199 694992.5 92.049301 28417.789062 107.060204 23126.259766 119.060204 34337.011719 123.067703 26544.789062 140.070496 62954.378906 145.039505 113894.28125 147.055206 28015.640625 148.063004 113646.851562 149.070801 94826.148438 161.057907 37301.699219 161.070999 99582.03125 162.042297 42551.578125 163.050095 664274.375 165.065704 29022.490234 168.065399 28450.330078 175.050095 265812.875 177.065796 58365.851562 187.073898 28048.480469 191.081406 303933.25 192.076706 154642.6875 193.060699 336267.875 215.068893 37744.289062 218.0923 195828.0625 246.087402 97636.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013940008 PEPMASS=306.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamox_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=NUPJIGQFXCQJBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940008 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940008 SCANS=6227 41.0383 213353.421875 42.033501 24050.119141 45.033199 29919.730469 56.049099 36795.390625 65.0382 87882.546875 69.069504 267039.65625 70.064796 52409.21875 71.072601 114665.609375 78.033501 20628.970703 80.049103 32602.689453 86.096001 157168.09375 88.017799 104805.929688 90.033501 54473.449219 92.049103 227376.859375 105.044403 46502.449219 107.060097 78487.726562 108.044098 22337.019531 110.0597 63228.738281 117.044403 111906.0625 118.052299 172347.1875 119.060097 62984.808594 120.044197 33841.328125 122.059799 38927.578125 123.067596 46151.898438 133.039398 38136.519531 134.047195 49114.269531 135.055099 38767.140625 140.070404 234482.8125 144.031693 68304.03125 145.039505 169627.328125 146.047195 20589.400391 147.055099 31033.839844 148.062897 70028.523438 151.050095 40504.300781 160.063095 82981.796875 161.057999 44182.03125 161.071106 43091.910156 162.042297 94935.4375 163.050095 129412.710938 165.065796 23068.789062 175.050095 45865.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013940009 PEPMASS=306.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamox_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=NUPJIGQFXCQJBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940009 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940009 SCANS=6228 52.919201 46507.75 53.369499 25380.119141 58.232899 23310.849609 66.0886 23734.789062 69.069801 27092.369141 86.096298 217182.21875 146.582001 24437.630859 193.060303 92118.382812 217.133606 219403.671875 234.161896 45251.808594 246.087204 160224.046875 260.139709 258778.59375 261.123413 697296.8125 262.156311 47240.28125 263.09021 40433.019531 264.097992 1118958.375 278.150085 787705.0 288.134613 192260.0625 304.817902 49428.660156 306.145111 28148948.0 307.148102 299712.25 307.48111 54368.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013940010 PEPMASS=306.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Imazamox_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=NUPJIGQFXCQJBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940010 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940010 SCANS=6229 41.038502 1109665.5 42.033798 83450.75 43.041599 16071.679688 43.054199 24960.630859 44.0494 77824.039062 45.033401 116329.796875 47.3288 9194.929688 50.085999 10506.099609 50.6078 8723.679688 52.9189 25700.490234 53.002102 40704.519531 53.038502 26029.460938 55.017799 34917.238281 56.049301 110482.851562 58.064999 67655.8125 63.022999 17874.869141 65.038399 158840.671875 65.427902 9277.419922 66.449303 9655.490234 67.0541 92874.523438 69.069801 2567234.75 70.065002 167638.5625 71.0728 448747.1875 71.077599 17419.599609 71.085602 10852.379883 72.044403 26207.919922 77.0383 11142.80957 78.033897 29777.210938 79.041496 55189.039062 79.0541 35499.808594 80.049301 71035.820312 81.069901 18417.460938 84.080597 9149.290039 86.096298 2158118.25 88.018097 144666.875 90.033699 98570.773438 91.041702 20856.060547 91.054199 13529.330078 92.0494 773728.5 93.057297 30384.410156 94.041397 22541.279297 94.065102 28270.880859 95.049103 38676.609375 96.044098 21449.400391 97.064796 17073.189453 103.029099 52108.230469 104.0495 26745.730469 105.044701 118187.59375 105.057404 16716.830078 106.0289 25046.710938 106.052299 38594.429688 106.065102 43095.488281 107.036797 14903.070312 107.060303 417068.65625 107.068703 20427.759766 108.044403 81256.523438 109.052299 22466.609375 109.064697 45282.050781 110.059998 259244.640625 110.068497 14757.509766 115.029404 27330.519531 116.036697 18015.949219 116.0495 12906.75 117.044701 367951.09375 118.028801 40822.320312 118.052597 581600.3125 118.064697 34731.789062 119.060402 359435.5625 119.070198 15766.709961 120.044403 290094.84375 120.0681 47715.320312 121.051498 13627.509766 122.059998 213605.21875 123.067902 296500.125 126.055397 11974.120117 130.1474 9161.719727 131.060394 78457.382812 131.072006 17619.449219 132.031693 35457.960938 132.044006 11401.330078 132.055405 12242.120117 132.068497 13665.280273 133.039505 123189.359375 133.076096 117986.226562 134.047394 111610.671875 134.058594 16796.070312 135.055298 264205.125 136.039307 20769.0 136.063507 13852.730469 137.070999 44904.011719 138.055206 41401.230469 140.070694 1112094.75 143.060501 14047.94043 144.031906 178573.640625 144.068497 20111.439453 144.080902 36072.109375 145.039703 1405548.375 146.023804 20737.320312 146.047302 86898.507812 146.071304 13239.240234 146.083603 15076.200195 147.055405 263640.5 148.063202 767419.375 149.035004 22491.070312 149.071106 240192.6875 150.055099 30075.310547 151.050293 154875.4375 158.071503 35596.191406 159.055496 79711.226562 159.079102 35963.230469 160.050201 77727.453125 160.0634 359299.125 160.086807 19640.279297 161.058105 343220.78125 161.071198 629796.0 162.042496 534345.25 162.066803 65002.5 163.050293 2420146.25 164.034393 102315.882812 165.065994 271535.75 165.081696 13553.480469 166.050293 12412.320312 168.065704 129319.5 170.083206 12264.339844 171.0914 49316.929688 173.070694 28607.419922 174.065994 13973.599609 175.0504 858879.0 176.058197 86615.273438 177.065994 192397.859375 178.061798 10954.929688 179.043594 11258.379883 183.091797 13602.30957 184.099899 37075.039062 186.066498 25542.699219 187.074203 231737.09375 188.082108 42815.601562 188.098297 12146.169922 191.081696 731951.0 192.076996 165809.28125 193.061096 315768.40625 193.0811 15858.150391 197.070404 30990.910156 202.062195 11638.759766 203.070206 22254.650391 212.094101 25940.279297 213.101807 12014.679688 214.059204 10323.509766 215.069305 132336.71875 216.076904 50958.378906 218.092697 119885.351562 235.096298 10216.830078 246.088501 52730.628906 END IONS BEGIN IONS TITLE=CCMSLIB00013940011 PEPMASS=306.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Imazamox_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O INCHI=InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) INCHIAUX=NUPJIGQFXCQJBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940011 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940011 SCANS=6230 51.022701 39559.75 52.018002 44328.089844 52.030701 14113.030273 53.001999 36504.109375 53.038399 61392.859375 54.046299 14228.040039 55.017601 34929.070312 56.0467 15444.669922 56.049301 206787.296875 58.064999 68921.742188 61.007099 40633.710938 62.014999 51118.46875 63.019798 12176.349609 63.0228 153865.9375 64.018097 37109.910156 64.0271 9519.700195 64.030701 45676.140625 65.025703 30502.640625 65.038399 448909.375 66.046097 25863.009766 67.041496 20125.550781 67.054001 93482.273438 68.832603 8364.450195 69.069702 2215256.25 70.064903 311263.0625 71.072701 358243.40625 71.085297 21134.689453 72.044296 9777.389648 76.017998 23062.410156 76.9328 9624.400391 77.012802 10019.339844 77.025703 14127.419922 77.0383 21594.539062 78.028702 10328.209961 78.0336 146290.328125 79.0289 18056.619141 79.041496 79525.289062 79.0541 14413.080078 80.049202 118446.820312 84.080299 15499.530273 86.096199 2200389.75 88.017998 649605.875 89.025803 110047.90625 89.038399 20216.779297 90.0336 214992.515625 91.041397 194123.125 92.0364 27152.070312 92.049301 641116.5625 93.057198 38080.628906 94.064697 17779.179688 95.048698 31933.869141 96.044197 45888.679688 97.064499 64389.378906 103.0289 48723.21875 104.049301 42971.050781 105.044502 165523.984375 105.057098 23809.060547 105.405403 10470.929688 106.028503 44574.660156 106.0522 34319.960938 106.065002 26193.880859 107.036598 18686.869141 107.052498 18041.369141 107.060204 230402.796875 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146.047195 37064.398438 147.055206 116041.507812 147.658493 11763.519531 147.669006 24787.089844 147.679398 30792.570312 147.690903 52636.601562 147.701096 25367.009766 147.711594 18567.519531 148.062897 343990.75 149.034897 11647.5 149.058197 17864.410156 149.070694 331530.0 151.050095 92313.109375 151.087402 17740.710938 158.071594 17020.269531 159.055099 65931.398438 159.078705 20131.660156 160.050095 37294.640625 160.063004 198877.25 161.057907 187552.375 161.070999 289570.9375 162.042206 261234.34375 162.065994 40572.378906 163.049896 1646661.375 164.033997 63766.039062 165.065598 111148.390625 168.065399 55074.179688 169.075607 10116.700195 171.091003 26635.339844 173.070297 12141.349609 174.064804 14268.179688 175.050095 545532.5625 176.057999 40592.539062 177.065704 152296.078125 180.065399 20753.609375 183.091797 15964.0 184.099396 17882.830078 185.106903 15143.889648 186.065002 19523.019531 186.115097 21242.259766 187.073898 96004.75 188.080902 25053.910156 189.103607 19808.619141 190.099304 11304.150391 191.081299 733078.0 192.055603 14342.200195 192.076599 672732.6875 193.060501 1733297.875 203.069702 15453.30957 205.084 10184.0 212.094101 23451.75 213.101807 28354.769531 215.068604 99778.773438 216.076401 62699.628906 216.502304 8880.849609 217.084 48977.53125 217.133301 78454.09375 218.092102 931019.125 219.094193 10560.849609 219.112503 104484.476562 220.097107 15151.719727 221.093002 13482.169922 228.089905 12657.929688 235.095306 74306.6875 236.1035 20098.779297 243.112701 224039.125 245.079498 42748.199219 246.087006 1001985.75 260.139709 47247.640625 261.123108 274757.78125 261.150787 7528.220215 263.089691 11820.509766 264.097412 87290.25 266.123413 10269.830078 278.151489 10446.75 306.146301 19329.529297 307.1203 10062.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013940012 PEPMASS=330.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprodione_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 INCHI=InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) INCHIAUX=ONUFESLQCSAYKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940012 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940012 SCANS=6231 52.917198 9286.209961 98.983597 63035.160156 121.044296 43766.0 123.023598 16595.5 174.991898 17090.160156 176.988907 18914.390625 244.987595 388447.90625 287.993591 35156.019531 330.040497 14729.009766 330.080414 16348.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013940013 PEPMASS=330.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprodione_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 INCHI=InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) INCHIAUX=ONUFESLQCSAYKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940013 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940013 SCANS=6232 56.012699 14288.480469 98.983597 132676.234375 121.044197 96719.953125 123.023598 20975.699219 140.958694 6113.52002 161.986694 21231.279297 171.970901 9090.19043 173.986603 10046.919922 187.966003 13708.049805 216.992493 24938.689453 244.987595 259750.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013940014 PEPMASS=330.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprodione_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 INCHI=InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) INCHIAUX=ONUFESLQCSAYKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940014 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940014 SCANS=6233 52.917 8242.379883 52.917702 5772.02002 52.919601 15623.719727 56.012699 64849.878906 98.983704 134701.84375 121.044296 93570.976562 123.023697 20394.820312 161.986801 40589.859375 166.029205 4640.200195 171.9711 12071.980469 173.986801 34174.871094 187.965897 26750.630859 216.992706 11734.219727 244.987503 37205.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013940015 PEPMASS=330.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprodione_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 INCHI=InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) INCHIAUX=ONUFESLQCSAYKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940015 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940015 SCANS=6234 52.916901 3335.72998 52.917599 8710.75 52.918701 4168.069824 52.919498 12402.379883 56.012699 84415.40625 70.039497 4059.449951 91.053802 3716.129883 98.9776 5097.470215 98.983704 137235.15625 112.927299 6847.089844 121.044296 71748.273438 123.023697 8326.160156 129.044403 13503.330078 152.997101 3971.75 161.986694 27036.369141 167.012894 2604.590088 171.970993 10384.910156 173.986694 43804.429688 187.965805 21212.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013940016 PEPMASS=330.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprodione_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 INCHI=InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) INCHIAUX=ONUFESLQCSAYKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940016 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940016 SCANS=6235 52.9175 9002.019531 52.918301 9062.129883 52.919399 7315.200195 56.012699 68081.71875 70.039597 4472.359863 91.053902 7749.129883 98.983597 121627.4375 101.038101 3380.590088 112.927399 4800.950195 119.0485 10470.049805 121.044296 36680.730469 123.024002 4328.990234 127.017799 9900.139648 129.044403 23400.640625 138.009796 6913.430176 139.017899 6794.580078 152.997299 11451.240234 154.677094 2944.199951 161.986893 13013.589844 173.986694 29949.519531 187.965698 8569.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013940017 PEPMASS=330.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Iprodione_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 INCHI=InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) INCHIAUX=ONUFESLQCSAYKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940017 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940017 SCANS=6236 52.9175 5661.799805 52.9188 15926.870117 52.919998 3057.01001 56.012699 60690.089844 70.039497 3774.409912 75.022598 10686.919922 91.053802 12541.139648 98.983597 119210.507812 101.0382 12585.589844 113.038902 4761.930176 119.048698 11582.55957 121.044403 10065.339844 123.034698 4690.649902 123.994102 3362.389893 127.017799 15094.950195 129.044098 29018.269531 138.010101 11276.05957 139.005402 3659.219971 139.018097 9613.169922 152.997101 12574.0 172.966293 10049.030273 173.986893 12576.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013940018 PEPMASS=330.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Iprodione_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1 INCHI=InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20) INCHIAUX=ONUFESLQCSAYKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940018 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940018 SCANS=6237 56.012699 47251.089844 75.022499 15117.900391 98.983597 112365.8125 108.983803 3662.100098 121.044197 37287.191406 123.023804 6380.799805 123.034698 3050.689941 127.017998 5721.069824 129.044098 8137.160156 138.010101 4194.72998 147.662506 5477.009766 147.670593 24215.679688 147.681 36503.808594 147.691605 43922.371094 147.702103 27813.480469 147.710999 10064.139648 161.986603 12814.230469 171.9711 4827.859863 173.986694 21756.589844 187.966003 8544.75 244.987701 10598.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013940019 PEPMASS=154.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb-desamido-desmethyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(=O)C(C)=C(C)N1 INCHI=InChI=1S/C7H11N3O/c1-4-5(2)9-7(8-3)10-6(4)11/h1-3H3,(H2,8,9,10,11) INCHIAUX=IFOLNWVBRSCJOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940019 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940019 SCANS=6238 40.0518 61.07 40.208 62.689999 40.259102 60.169998 40.339001 65.540001 40.339298 64.32 40.402699 63.48 40.437901 67.099998 40.455601 62.110001 40.495201 65.910004 40.557499 73.529999 40.627499 60.709999 40.719101 60.060001 40.7342 61.43 40.740101 64.260002 40.749298 60.029999 40.7663 65.370003 40.815498 109.290001 40.868198 84.239998 40.913898 67.169998 40.922199 57.860001 40.9673 77.07 41.060501 67.160004 41.090801 60.27 41.157799 65.5 41.2075 61.799999 41.231701 71.610001 41.260899 75.470001 41.3992 72.029999 41.422199 72.389999 41.452599 78.019997 41.483398 65.349998 41.518902 65.099998 41.599602 82.25 41.631802 57.560001 41.7495 77.050003 41.7528 70.900002 41.772099 82.019997 41.7729 60.52 41.808201 73.730003 41.8452 60.98 41.856701 71.510002 41.8825 61.77 41.978699 60.169998 42.033901 327.720001 42.034302 65.93 42.208698 75.510002 42.333801 59.68 42.339001 59.009998 42.340199 69.839996 42.3484 73.400002 42.381001 65.830002 42.444901 58.970001 42.502201 54.720001 42.582298 71.239998 42.585701 59.25 42.6017 57.68 42.636398 61.360001 42.654701 57.59 42.703999 75.120003 42.727402 62.259998 42.727699 65.639999 42.788898 61.189999 42.801601 58.459999 42.857498 76.629997 42.8615 60.599998 42.944801 58.84 43.139 67.870003 43.1469 62.950001 43.1478 72.650002 43.1525 73.360001 43.189098 63.470001 43.1894 64.290001 43.321098 69.949997 43.386299 76.07 43.446301 60.849998 43.517101 71.230003 43.524601 65.190002 43.575699 64.660004 43.596802 64.720001 43.645302 58.610001 43.695499 60.529999 43.8186 65.5 43.899399 61.060001 43.997002 73.129997 44.013599 60.099998 44.034 58.02 44.1544 62.959999 44.166 62.650002 44.183701 68.919998 44.247501 61.25 44.254799 68.639999 44.434799 61.82 44.486 83.480003 44.500702 68.25 44.517399 67.040001 44.560101 64.959999 44.568802 64.129997 44.587002 82.050003 44.595001 57.810001 44.6064 66.589996 44.7351 58.32 44.745602 68.309998 44.7556 63.540001 44.810101 71.540001 44.866699 66.860001 44.9576 58.139999 44.980701 60.119999 44.992802 69.739998 45.016602 55.259998 45.028801 68.519997 45.075199 69.059998 45.1124 56.139999 45.1134 65.629997 45.124901 104.459999 45.339699 64.330002 45.356899 81.540001 45.515301 86.599998 45.5345 62.509998 45.559601 61.259998 45.6227 67.639999 45.664398 71.010002 45.667 74.32 45.705299 67.330002 45.728802 78.199997 45.757301 73.639999 45.840099 97.800003 45.890301 63.459999 45.996498 61.349998 46.036098 59.32 46.0634 63.34 46.143002 65.349998 46.352001 66.150002 46.353401 69.43 46.497398 57.880001 46.505798 65.050003 46.753101 65.959999 46.826698 62.279999 46.8652 65.510002 46.8848 59.540001 46.9286 85.779999 46.972301 65.339996 47.0979 60.009998 47.148998 56.400002 47.1651 63.82 47.2085 65.150002 47.282101 55.380001 47.325298 75.470001 47.380501 68.849998 47.438801 77.730003 47.474499 70.589996 47.5564 57.59 47.601398 63.830002 47.6861 77.07 47.7038 61.849998 47.7673 70.349998 47.790298 58.779999 47.819801 73.480003 47.897598 62.389999 47.936798 62.540001 47.9631 71.660004 48.133801 61.540001 48.195599 58.560001 48.229401 63.720001 48.231098 63.740002 48.289799 60.099998 48.330101 73.910004 48.394402 72.480003 48.462898 58.91 48.485001 66.550003 48.510399 65.690002 48.528099 65.080002 48.5728 62.240002 48.648201 60.400002 48.767899 72.480003 48.839199 64.830002 48.8913 81.529999 48.979698 71.300003 49.033798 60.900002 49.099499 61.639999 49.131599 60.43 49.154099 72.190002 49.175999 69.470001 49.2966 66.690002 49.323101 68.75 49.400002 61.669998 49.406101 72.279999 49.8181 65.580002 49.8993 90.029999 49.901299 66.120003 50.091702 70.93 50.094601 71.089996 50.117699 66.220001 50.125198 67.589996 50.250999 59.009998 50.356701 61.740002 50.359901 58.279999 50.375999 64.129997 50.385502 58.709999 50.505699 82.599998 50.681499 68.25 50.743801 56.599998 50.916599 92.389999 51.052898 71.959999 51.241199 69.690002 51.244701 69.809998 51.257599 67.889999 51.268501 67.68 51.378799 71.449997 51.414101 66.510002 51.463799 70.129997 51.497299 64.529999 51.6423 66.629997 51.675098 70.730003 51.782299 63.950001 51.889 66.040001 51.9025 62.73 51.9263 76.050003 52.054699 60.490002 52.069099 128.520004 52.158901 74.290001 52.198898 73.760002 52.223099 63.860001 52.225399 64.93 52.241001 61.98 52.327499 60.970001 52.378601 76.230003 52.474201 77.519997 52.5131 64.669998 52.564602 65.07 52.596901 69.400002 52.641102 62.25 52.6563 70.75 52.7015 65.970001 52.807701 54.490002 52.8806 60.049999 52.917 487.829987 52.9175 2762.709961 52.917999 5333.689941 52.9189 7039.009766 52.919601 2665.929932 52.9203 132.75 52.921001 63.779999 52.9939 79.949997 53.0686 81.169998 53.385601 67.57 53.3913 74.970001 53.408901 67.660004 53.409901 60.580002 53.741699 79.139999 53.7785 62.16 53.8675 66.68 54.076199 64.519997 54.1022 72.010002 54.124199 65.449997 54.361599 72.709999 54.399601 65.660004 54.521599 65.139999 54.532001 75.150002 54.599201 61.830002 54.754902 67.699997 54.786999 67.559998 54.857101 59.66 54.894199 68.379997 54.924301 62.810001 55.0327 69.199997 55.091999 71.440002 55.0933 65.410004 55.254902 61.880001 55.263 62.290001 55.273499 68.190002 55.317501 62.400002 55.375099 63.349998 55.7346 67.550003 55.773701 68.510002 55.775902 61.700001 55.832699 68.580002 56.164398 60.459999 56.259701 69.360001 56.326302 74.410004 56.361 73.550003 56.372002 57.099998 56.451698 65.260002 56.490898 65.470001 56.509102 63.549999 56.538799 64.32 56.562099 62.59 56.6539 69.889999 56.655499 70.059998 56.684502 70.230003 56.7057 63.209999 56.854698 91.010002 56.995201 60.009998 57.009602 62.07 57.042 70.220001 57.044899 12502.599609 57.081402 72.019997 57.133301 69.209999 57.238701 65.129997 57.2668 67.190002 57.297298 64.760002 57.320599 66.800003 57.481201 70.050003 57.500801 67.900002 57.568901 74.050003 57.593201 63.610001 57.642399 78.18 57.688999 60.549999 57.780899 67.18 57.839802 77.57 57.951599 54.209999 58.052101 59.639999 58.098202 81.709999 58.244999 61.220001 58.296001 65.040001 58.362999 59.91 58.486698 64.019997 58.4897 68.68 58.499802 93.550003 58.629601 64.980003 58.636101 70.400002 58.6847 60.360001 58.741798 66.139999 58.791401 61.830002 58.872398 65.029999 58.881199 64.160004 58.9128 67.879997 59.056599 64.690002 59.2384 64.709999 59.4081 63.310001 59.4147 67.449997 59.463902 66.120003 59.651001 68.75 59.716702 60.080002 59.810101 69.919998 59.825001 69.639999 59.879101 86.75 59.908401 61.57 59.9119 59.790001 60.1959 69.449997 60.3853 62.18 60.396 85.139999 60.648899 72.449997 60.794899 67.300003 60.899101 61.689999 60.971401 66.57 61.4044 78.190002 61.4939 63.369999 61.596001 67.879997 61.6418 68.830002 61.7799 64.220001 61.8302 58.509998 61.8386 70.919998 61.868198 130.179993 61.876202 60.740002 61.888699 72.32 61.897099 58.700001 61.918999 61.610001 61.9254 63.860001 61.996498 67.239998 62.034302 65.410004 62.095798 69.080002 62.097801 69.93 62.149101 75.449997 62.1604 58.279999 62.213902 68.099998 62.239498 76.82 62.491199 59.16 62.5149 69.43 62.536201 66.339996 62.5448 64.860001 62.546902 63.330002 62.5513 65.970001 62.617599 67.699997 62.640099 65.879997 62.7342 74.860001 62.779598 70.279999 62.9007 71.879997 62.9063 84.690002 62.911301 70.720001 63.144299 70.779999 63.149899 57.23 63.157101 68.629997 63.348099 64.230003 63.4338 63.48 63.605 56.560001 63.757198 65.089996 63.77 73.730003 64.077797 64.440002 64.119698 64.019997 64.132202 68.169998 64.314598 75.050003 64.367302 62.189999 64.401199 66.080002 64.468399 65.190002 64.583801 124.339996 64.587997 67.160004 64.644203 70.849998 64.8582 68.220001 64.9142 60.049999 65.075699 56.880001 65.147903 62.639999 65.226303 61.509998 65.576302 85.779999 65.827202 85.620003 65.849701 68.940002 65.886497 63.099998 66.130203 63.529999 66.244499 72.309998 66.295303 70.730003 66.409798 63.959999 66.555603 85.389999 66.597801 78.720001 66.600502 67.0 66.613297 61.029999 66.665802 66.059998 66.688599 56.110001 66.821701 68.610001 66.973198 69.93 67.169296 74.639999 67.185898 74.330002 67.197304 64.379997 67.203598 75.260002 67.267197 75.910004 67.355301 67.540001 67.425797 60.540001 67.6689 63.43 67.762802 79.449997 68.371803 66.160004 68.6194 142.350006 68.681297 70.110001 68.884102 68.32 68.9002 60.889999 69.093803 66.019997 69.142601 66.610001 69.165604 87.489998 69.185799 85.099998 69.236801 79.519997 69.287498 65.989998 69.339897 67.489998 69.557404 73.139999 69.564003 64.940002 69.568703 74.099998 69.698799 88.269997 69.722298 63.139999 69.821297 65.18 69.824203 70.050003 69.916496 65.860001 69.926201 75.709999 69.977097 77.489998 70.0252 71.470001 70.064697 1170.780029 70.163002 70.080002 70.182899 87.040001 70.1884 75.519997 70.288399 62.68 70.307701 76.360001 70.436203 64.110001 70.6922 121.57 70.696701 68.860001 70.817101 66.800003 70.863197 69.779999 70.920303 62.32 71.108002 67.25 71.116402 65.510002 71.235802 65.339996 71.240799 57.549999 71.279099 59.880001 71.308899 64.639999 71.403603 76.43 71.526802 72.290001 71.7425 67.410004 71.943901 61.259998 72.355202 61.759998 72.399002 87.199997 72.563103 65.470001 72.702904 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103.816002 63.310001 104.125603 66.330002 104.171097 71.019997 104.915398 60.630001 104.940903 73.800003 105.1455 65.18 105.461502 72.25 105.496101 66.269997 105.626801 63.34 105.869102 62.310001 106.718903 73.739998 107.0438 69.349998 107.073898 65.980003 107.084396 68.419998 107.286003 65.690002 107.619598 62.169998 107.8675 143.309998 108.044403 79.629997 108.140602 69.43 108.666603 65.160004 108.774597 62.27 108.8358 85.010002 109.046303 74.739998 109.075798 4228.540039 109.264099 65.389999 109.786903 65.110001 110.059799 16971.759766 110.317497 83.199997 110.832497 79.07 110.991402 59.459999 111.063202 5003.890137 111.122101 71.959999 111.152298 62.349998 111.283897 80.419998 111.575302 69.519997 111.7061 80.589996 111.7118 65.0 111.831001 68.57 112.039703 66.370003 112.0653 16118.209961 112.250801 81.330002 112.328003 60.830002 112.9944 87.230003 113.1362 64.029999 113.204498 73.029999 113.409798 67.5 113.548599 65.160004 113.852997 66.059998 114.035896 73.089996 114.175903 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1451.359985 131.256897 79.029999 131.690002 64.559998 131.816101 78.110001 131.849197 95.839996 132.052597 73.199997 132.2388 64.169998 132.463806 79.699997 132.724197 74.940002 132.846207 72.120003 133.280197 68.089996 133.458893 60.049999 133.482193 67.889999 133.638199 71.150002 133.998306 63.560001 134.238907 67.449997 134.638794 64.559998 135.310699 74.580002 135.3293 71.379997 135.3591 71.68 135.532303 57.419998 136.075699 2313.300049 136.086807 15549.900391 136.693802 67.900002 137.058594 239.929993 137.070801 129561.289062 137.354507 79.529999 137.561203 96.25 137.612793 86.120003 138.9375 75.470001 138.946594 64.989998 139.073898 1072.390015 139.178207 67.709999 139.808105 89.260002 140.574295 66.099998 140.688599 76.300003 141.075897 76.269997 141.615906 64.260002 141.936996 70.660004 142.042404 95.760002 143.988098 86.07 144.001694 62.380001 144.257797 68.800003 145.582306 75.300003 145.684799 64.470001 145.764099 100.550003 145.782806 62.799999 145.811295 74.849998 145.8965 84.849998 146.409195 76.449997 146.800903 67.339996 147.224594 74.279999 147.343903 79.949997 147.954895 73.18 148.037399 67.379997 148.947098 74.889999 149.188995 76.580002 149.260803 68.720001 149.632401 67.129997 150.0009 72.32 150.039703 92.760002 150.1306 62.259998 150.377594 75.860001 151.226898 65.370003 151.314606 63.619999 151.745499 73.32 151.918793 65.910004 152.274704 73.650002 152.580505 70.93 152.879807 70.010002 153.090698 108.18 153.166702 65.129997 153.335907 79.75 153.624603 4567.939941 154.049805 4657.580078 154.075104 68037.007812 154.097397 4934980.5 154.251404 65.550003 154.456497 76.410004 154.572495 4665.950195 154.682007 94.449997 155.100906 601.590027 155.747299 67.379997 156.389496 71.019997 157.095398 71.650002 157.119003 69.639999 157.746307 71.940002 157.820404 73.779999 158.387497 65.669998 159.592102 69.360001 159.876907 82.690002 159.901001 72.669998 160.147293 80.709999 160.677994 84.029999 160.763 70.379997 160.960495 75.07 161.304001 67.0 162.296005 61.110001 162.8349 67.900002 163.009506 70.760002 163.351807 74.860001 163.481506 62.889999 163.510895 62.860001 163.825104 68.589996 163.949997 68.900002 END IONS BEGIN IONS TITLE=CCMSLIB00013940020 PEPMASS=154.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb-desamido-desmethyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(=O)C(C)=C(C)N1 INCHI=InChI=1S/C7H11N3O/c1-4-5(2)9-7(8-3)10-6(4)11/h1-3H3,(H2,8,9,10,11) INCHIAUX=IFOLNWVBRSCJOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940020 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940020 SCANS=6239 42.033699 54709.421875 43.053902 11209.19043 47.0993 9426.30957 47.943298 9363.019531 50.375999 9783.879883 53.038502 15968.849609 55.053902 141445.3125 57.044399 701883.8125 57.047798 27236.029297 57.983299 9602.919922 68.049202 25344.660156 69.008202 37075.949219 70.064796 350563.3125 72.648804 9037.870117 83.023697 1073482.0 83.322701 7999.299805 95.060097 139363.96875 97.076302 9551.629883 97.819397 13518.969727 98.059799 6342936.0 100.050301 42522.800781 109.075897 242633.359375 110.060097 29747.480469 111.063599 13364.530273 111.0914 19681.060547 112.065697 22362.220703 121.089302 12075.919922 123.055199 505635.78125 136.087006 266212.09375 137.070908 2963870.5 139.073898 13832.259766 152.081894 13839.379883 153.623795 19871.199219 154.097504 8542782.0 154.573593 19989.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013940021 PEPMASS=154.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pirimicarb-desamido-desmethyl_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(=O)C(C)=C(C)N1 INCHI=InChI=1S/C7H11N3O/c1-4-5(2)9-7(8-3)10-6(4)11/h1-3H3,(H2,8,9,10,11) INCHIAUX=IFOLNWVBRSCJOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940021 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940021 SCANS=6240 40.4725 7444.859863 41.0383 184904.5625 41.246498 8577.919922 42.021 76535.023438 42.033501 399009.9375 42.035599 17609.839844 42.3633 8358.599609 43.028801 26125.939453 43.053902 66599.78125 44.012699 39766.660156 44.049198 9653.870117 51.022701 12557.780273 52.017899 9498.769531 53.0382 119157.226562 54.033401 46186.480469 55.028702 89593.09375 55.053902 132999.890625 56.012699 40017.371094 57.0443 2378904.75 57.047699 102759.882812 57.049301 65615.953125 68.049103 83443.34375 69.007896 123612.523438 69.044502 12550.419922 70.064697 466342.21875 83.023499 817016.125 93.249397 9242.580078 95.0364 9373.879883 95.059799 47046.320312 98.059601 519869.21875 109.075401 12551.629883 123.055603 15116.389648 137.070602 38428.089844 147.666306 21614.779297 147.676605 21089.400391 147.687195 51025.910156 147.697693 21419.269531 147.707596 20319.5 154.0979 15487.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013940022 PEPMASS=154.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb-desamido-desmethyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(=O)C(C)=C(C)N1 INCHI=InChI=1S/C7H11N3O/c1-4-5(2)9-7(8-3)10-6(4)11/h1-3H3,(H2,8,9,10,11) INCHIAUX=IFOLNWVBRSCJOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940022 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940022 SCANS=6241 41.0383 82393.382812 42.0336 237408.625 42.035702 11904.980469 43.054001 63211.25 43.941399 9317.589844 44.012901 19312.839844 44.110298 8434.69043 53.0383 88604.898438 54.033699 18259.509766 55.028702 22520.980469 55.053902 495174.4375 56.012798 11420.650391 56.049301 9177.839844 57.044399 2298943.0 57.047798 93002.382812 57.049301 60674.769531 65.038399 15191.780273 68.049103 171085.625 69.008003 147498.953125 69.044502 12478.669922 70.064796 1409579.375 75.923103 11686.570312 80.049202 14063.049805 83.023697 2480217.75 90.105301 8563.379883 90.293999 8704.730469 95.060097 221803.609375 96.0439 13510.549805 98.059799 5367847.0 100.050499 35692.238281 104.830902 8570.950195 106.372597 8135.459961 109.075798 158336.671875 110.059998 19813.839844 111.091904 10149.589844 111.233803 9776.900391 112.066498 9722.259766 113.1754 9883.980469 119.059799 11273.320312 119.068901 10673.780273 123.055199 349655.1875 136.086899 75911.5 137.070801 1221218.125 143.977097 9668.860352 154.097504 967287.875 END IONS BEGIN IONS TITLE=CCMSLIB00013940023 PEPMASS=154.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb-desamido-desmethyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(=O)C(C)=C(C)N1 INCHI=InChI=1S/C7H11N3O/c1-4-5(2)9-7(8-3)10-6(4)11/h1-3H3,(H2,8,9,10,11) INCHIAUX=IFOLNWVBRSCJOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940023 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940023 SCANS=6242 41.0383 242373.953125 42.0336 414079.0 42.035801 22784.349609 42.486198 8495.320312 43.017601 14986.019531 43.053902 135688.8125 43.580399 9139.75 44.012798 32019.990234 48.117901 9947.009766 52.919899 12235.410156 53.0382 175336.703125 53.041199 9315.900391 54.033501 33973.539062 55.028702 70074.6875 55.053902 405700.71875 56.012699 60249.398438 56.049198 13788.919922 57.044399 3496187.5 57.047798 150757.4375 57.049301 102119.921875 58.028801 9536.160156 60.275101 8709.120117 65.0383 19653.919922 68.049103 205182.703125 69.007896 188104.328125 69.044403 23661.849609 70.064697 1276397.375 70.069397 42404.03125 70.423401 9976.69043 80.049202 9989.30957 83.023598 1948748.0 83.032402 48842.78125 92.048897 14893.469727 95.059998 137498.375 96.044098 17596.029297 98.059601 1557269.625 100.050903 9450.620117 109.0755 41557.210938 110.070602 10407.530273 123.054901 61503.738281 137.070496 128144.570312 154.096695 51600.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013940024 PEPMASS=154.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb-desamido-desmethyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(=O)C(C)=C(C)N1 INCHI=InChI=1S/C7H11N3O/c1-4-5(2)9-7(8-3)10-6(4)11/h1-3H3,(H2,8,9,10,11) INCHIAUX=IFOLNWVBRSCJOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940024 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940024 SCANS=6243 41.0383 336469.21875 41.040401 18232.519531 42.033501 511420.71875 42.035702 26365.369141 43.028801 11920.44043 43.053902 142279.203125 44.012798 47565.640625 44.049301 10737.889648 44.608002 10001.759766 46.982899 9228.740234 52.9188 21071.519531 53.0382 204789.859375 53.041199 10531.389648 53.959 8917.469727 54.033401 28170.289062 55.028702 106938.273438 55.053902 165822.921875 56.012798 80075.09375 57.044399 3747079.0 57.047798 180854.984375 57.049301 101654.296875 65.038399 21259.119141 68.049103 98310.84375 69.007896 152606.421875 69.044403 22092.740234 70.064697 516431.8125 70.069199 19288.289062 80.036598 17562.230469 82.039597 9646.459961 83.023598 994742.875 83.367996 11130.530273 95.059799 35349.070312 96.055099 11923.540039 98.059601 261772.765625 137.070999 12363.910156 142.367798 10697.05957 END IONS BEGIN IONS TITLE=CCMSLIB00013940025 PEPMASS=154.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pirimicarb-desamido-desmethyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC1=NC(=O)C(C)=C(C)N1 INCHI=InChI=1S/C7H11N3O/c1-4-5(2)9-7(8-3)10-6(4)11/h1-3H3,(H2,8,9,10,11) INCHIAUX=IFOLNWVBRSCJOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940025 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940025 SCANS=6244 41.0383 312955.0 41.040401 21713.990234 42.021099 16863.119141 42.033501 517771.5 42.035702 24785.880859 43.017601 10449.490234 43.028801 24688.339844 43.053902 75338.476562 44.012798 47608.308594 44.049198 13486.049805 44.6824 9656.959961 51.022701 10242.110352 52.918701 17158.5 53.0383 172584.90625 54.033501 27805.400391 55.028801 134114.28125 55.053902 43318.039062 55.597401 8524.69043 56.012798 87865.5 56.049198 14856.349609 57.044399 3328959.0 57.047798 144122.25 57.049301 93497.046875 61.654202 8295.860352 65.038498 12072.709961 67.041298 11690.75 68.049103 46848.070312 69.007896 158818.578125 69.044403 14216.480469 70.064697 134842.0 80.036598 10304.320312 83.023598 459696.75 98.059502 36568.410156 103.925102 9692.089844 111.7789 8903.209961 128.984802 9268.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013940026 PEPMASS=296.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl Metabolite CGA 10890_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(O)=O)C1=C(C)C=CC=C1C(O)=O INCHI=InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=WFTHOCDLKYPFJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940026 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940026 SCANS=6245 160.075607 727144.5 178.086197 393452.0625 190.086197 160090.65625 206.0811 90041.679688 219.112701 47876.441406 222.112503 82930.078125 236.091797 218699.203125 250.107407 305048.75 278.102386 77214.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013940027 PEPMASS=296.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl Metabolite CGA 10890_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(O)=O)C1=C(C)C=CC=C1C(O)=O INCHI=InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=WFTHOCDLKYPFJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940027 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940027 SCANS=6246 45.033199 65889.460938 59.048801 18848.699219 133.088196 14494.480469 146.059692 65524.75 160.075394 1515226.875 178.085999 373478.1875 190.085999 231870.671875 195.995804 30020.679688 206.080902 19911.25 219.112701 25193.060547 236.091599 53873.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013940028 PEPMASS=296.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl Metabolite CGA 10890_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(O)=O)C1=C(C)C=CC=C1C(O)=O INCHI=InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=WFTHOCDLKYPFJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940028 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940028 SCANS=6247 45.033199 115537.601562 52.917301 6769.330078 52.918098 9791.480469 52.918999 4754.140137 52.9198 5883.540039 59.048801 13929.219727 91.053902 26638.259766 117.057098 16173.099609 118.064903 23239.589844 119.048897 12870.0 132.080505 59449.160156 133.088394 22026.789062 142.065002 4316.060059 144.080597 19982.179688 146.059906 82987.640625 148.0755 3705.169922 160.075607 1789698.125 161.079102 5246.669922 162.0914 3399.810059 172.075607 21199.980469 178.086304 49799.511719 190.086502 33303.199219 195.996002 22218.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013940029 PEPMASS=296.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl Metabolite CGA 10890_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(O)=O)C1=C(C)C=CC=C1C(O)=O INCHI=InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=WFTHOCDLKYPFJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940029 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940029 SCANS=6248 45.033199 135780.828125 52.917099 4712.859863 52.9179 8009.970215 52.918598 5195.5 52.9193 5936.689941 52.9198 2799.72998 59.048801 8457.549805 65.038399 5118.899902 91.053902 218629.640625 105.069504 9572.110352 115.0541 10277.490234 117.056999 88375.148438 118.064903 50756.851562 119.048897 54213.671875 120.080597 2641.949951 130.065002 5877.870117 131.0728 4918.240234 132.080597 126938.796875 133.088303 6986.310059 142.065002 21283.470703 144.080597 32825.019531 145.052094 9708.75 146.059906 69748.132812 148.0755 3120.449951 158.059998 11226.290039 159.067795 10145.30957 160.075607 1195709.25 161.0793 2972.790039 168.001099 7915.290039 172.075699 7797.629883 195.995895 5373.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013940030 PEPMASS=296.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl Metabolite CGA 10890_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(O)=O)C1=C(C)C=CC=C1C(O)=O INCHI=InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=WFTHOCDLKYPFJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940030 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940030 SCANS=6249 43.017502 2041.170044 45.033199 140734.265625 52.917599 13060.669922 52.919102 11960.629883 59.048801 4002.899902 65.0382 38091.339844 79.054001 1841.380005 90.046204 3005.52002 91.048103 1551.920044 91.053802 564535.1875 95.048698 1621.930054 103.053802 4892.870117 105.069504 23827.849609 106.064903 4062.350098 109.064598 5528.189941 115.053902 28487.869141 116.049202 4958.160156 117.056999 168464.90625 118.064796 58756.519531 119.048897 61567.648438 119.058701 2785.899902 120.080299 1600.829956 130.064896 15483.030273 131.0728 9796.219727 132.080505 105685.328125 134.060196 4124.009766 140.990204 2535.290039 142.065002 30098.880859 144.080597 29081.900391 145.052094 17849.519531 146.059906 30901.910156 154.662903 1801.579956 158.059998 18843.669922 159.067795 19988.210938 160.075607 479579.5625 168.0009 5906.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013940031 PEPMASS=296.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Metalaxyl Metabolite CGA 10890_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(O)=O)C1=C(C)C=CC=C1C(O)=O INCHI=InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=WFTHOCDLKYPFJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940031 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940031 SCANS=6250 45.033199 125252.046875 52.9174 10058.990234 52.9189 13572.660156 65.0382 133202.015625 90.045998 16348.849609 91.053802 706174.0 105.069397 22058.699219 115.053802 35447.359375 117.0569 186769.515625 118.064697 33171.210938 119.048698 27955.289062 130.064697 21979.509766 132.080399 48892.558594 142.064804 16822.5 144.080399 18284.970703 145.051804 12400.950195 158.059799 12981.099609 159.067505 15325.94043 160.075302 120674.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013940032 PEPMASS=296.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Metalaxyl Metabolite CGA 10890_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COCC(=O)N(C(C)C(O)=O)C1=C(C)C=CC=C1C(O)=O INCHI=InChI=1S/C14H17NO6/c1-8-5-4-6-10(14(19)20)12(8)15(9(2)13(17)18)11(16)7-21-3/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=WFTHOCDLKYPFJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940032 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940032 SCANS=6251 59.048901 5156.75 65.0382 114810.289062 89.0383 17435.269531 90.046097 13723.259766 91.053802 300594.0 95.048798 4819.779785 103.054001 4309.189941 105.069603 8938.80957 115.054001 15489.429688 116.049202 4182.060059 117.056999 91839.023438 118.064903 24115.560547 119.048897 24375.210938 130.065002 11847.55957 132.080505 54229.660156 133.088303 3392.25 142.064896 11140.030273 144.080597 15855.009766 145.052002 5989.990234 146.059906 32447.869141 147.662399 7369.580078 147.668396 14194.540039 147.674698 17952.089844 147.682404 28294.619141 147.687393 18190.189453 147.693405 24168.990234 147.698105 8036.810059 147.703705 18110.210938 147.708298 6342.859863 147.713394 5633.549805 158.059692 7123.25 159.067902 6530.859863 160.075607 638621.9375 172.075699 5983.52002 178.085999 5535.97998 190.086105 3665.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013940033 PEPMASS=253.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac ethyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 INCHIAUX=RVKCCVTVZORVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940033 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940033 SCANS=6252 52.9175 10659.509766 52.9188 9617.490234 52.9198 5020.640137 60.043999 5481.810059 62.0597 11106.200195 69.033203 502597.875 69.037598 8583.419922 69.039703 5721.799805 98.983704 147169.6875 111.0438 8673.299805 116.994301 4653.339844 139.038696 57320.339844 155.033707 3931.280029 163.965302 31558.419922 174.991806 6333.640137 176.988907 5991.700195 179.070007 54715.300781 183.028595 86882.28125 184.020905 29938.490234 185.080597 245615.5 207.065002 324056.5 211.059906 4306.779785 253.013596 31525.849609 253.106995 183636.6875 253.141006 10419.709961 253.178604 4421.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013940034 PEPMASS=253.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac ethyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 INCHIAUX=RVKCCVTVZORVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940034 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940034 SCANS=6253 41.038399 41579.460938 41.040401 388.440002 43.0177 1045.859985 52.916599 697.559998 52.917702 3671.379883 52.918701 3105.139893 52.9198 1846.01001 52.920799 543.72998 57.069599 875.799988 60.043999 6677.649902 62.0597 6137.259766 68.996902 5788.310059 69.033203 620053.5 69.037598 10111.360352 69.039703 6283.830078 81.069504 483.429993 83.048897 586.77002 85.028198 654.5 88.039001 703.690002 95.085297 1603.27002 97.028099 1779.680054 98.977699 672.880005 98.983704 172578.5625 100.988098 1115.329956 105.069702 671.210022 107.049103 1187.040039 107.085098 415.619995 109.028099 3505.98999 109.064499 934.669983 109.100899 584.320007 111.0438 55473.25 113.023003 3796.110107 121.028198 822.780029 123.0075 4257.689941 123.0438 1660.02002 123.080002 1572.609985 126.010201 3604.25 126.999298 1148.959961 127.038803 1648.310059 129.054398 657.549988 133.064804 1921.910034 133.100998 376.850006 136.954407 3545.629883 137.023102 36171.921875 137.059494 10901.709961 139.038696 139019.953125 141.018295 1288.73999 141.054398 1256.969971 147.043793 375.959991 149.014404 439.529999 150.022507 974.700012 151.075104 8791.349609 155.018295 1267.410034 155.033707 32028.580078 157.0495 2124.080078 157.085297 645.690002 159.0289 934.26001 161.059601 2176.620117 161.968201 1531.650024 162.9729 684.150024 163.965302 56313.039062 164.9729 12189.709961 165.018097 52077.480469 165.053894 2048.360107 179.070099 87599.820312 183.012405 916.070007 183.028595 130128.453125 184.020905 34252.648438 184.991394 954.27002 185.0242 674.190002 185.080597 37054.839844 197.0811 2162.439941 197.116699 605.700012 207.065094 61610.71875 220.987 2373.290039 225.075195 582.309998 253.013306 477.850006 253.107498 2724.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940035 PEPMASS=253.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac ethyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 INCHIAUX=RVKCCVTVZORVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940035 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940035 SCANS=6254 41.0383 89212.359375 41.040401 2504.629883 43.017601 6731.290039 52.9174 7767.839844 52.918701 11759.5 52.919601 4754.22998 55.017601 1406.670044 57.069599 1327.849976 60.044102 4259.870117 62.0597 1985.98999 68.996803 40843.578125 69.033096 529086.3125 69.037598 12892.44043 69.039703 8265.150391 81.033096 5708.040039 81.069603 2553.629883 83.048798 4461.779785 85.028 8602.259766 91.054001 1121.109985 95.012398 3748.310059 95.085098 2994.699951 97.028099 5725.430176 98.983704 168425.5 99.007401 2760.77002 100.988098 1242.420044 105.069504 4934.040039 107.048798 2622.72998 109.028 10714.139648 109.064499 2461.580078 111.043701 89621.609375 113.023003 13470.419922 121.028099 3263.26001 123.007301 15632.769531 123.043701 3902.580078 123.080002 1361.780029 125.9916 2237.48999 126.010201 3712.780029 126.999397 8659.730469 127.038696 3777.830078 133.064499 3550.699951 136.954498 22093.330078 137.022995 47158.921875 137.059402 9629.660156 139.038696 72121.679688 141.018097 1553.930054 150.022598 1395.410034 151.075195 5325.140137 155.018204 8076.399902 155.0336 41616.449219 161.059494 1574.0 163.965393 37728.75 164.973099 18909.080078 165.018005 14297.799805 179.070099 17442.480469 183.013 4637.279785 183.028595 32664.369141 184.020996 15651.339844 207.065201 2085.27002 220.987106 1686.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013940036 PEPMASS=253.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac ethyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 INCHIAUX=RVKCCVTVZORVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940036 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940036 SCANS=6255 41.0383 116738.867188 41.040401 3593.280029 41.041302 1303.410034 43.017601 12337.160156 52.9175 9677.929688 52.9189 12215.620117 52.9198 3171.23999 53.0383 5105.669922 55.017502 2218.080078 55.053902 3919.23999 57.033298 1040.050049 57.0695 910.890015 60.044102 1998.359985 65.0382 4040.98999 67.017502 1840.050049 67.053902 3877.929932 68.996696 99676.1875 69.001297 1352.699951 69.033096 348638.21875 69.037598 9411.860352 69.039703 5888.629883 71.012398 4056.639893 79.053902 4385.72998 81.033096 17027.25 81.069504 2959.800049 83.048698 7821.240234 85.028 20270.609375 91.053902 4431.669922 93.033203 2013.709961 95.012299 12881.620117 95.048798 2955.810059 95.085197 1209.26001 97.028 5418.810059 98.977699 1019.330017 98.983704 160674.796875 99.007202 7689.459961 100.988197 1182.209961 105.069397 7360.669922 107.048798 2962.370117 109.028 10663.230469 109.064499 1330.089966 111.043701 64633.558594 113.022903 10087.219727 115.053802 2284.719971 121.028099 2462.120117 121.039101 1622.660034 123.007202 16948.199219 123.043701 3770.02002 125.9916 3363.540039 126.999496 18648.869141 127.038696 2365.870117 128.007004 1079.400024 133.064499 1999.5 134.957504 1200.189941 136.954498 40538.089844 137.022995 20877.529297 137.059296 2354.429932 139.038605 14767.589844 155.018295 14313.089844 155.033493 16668.929688 163.9655 12117.080078 164.973297 18654.550781 179.070099 993.419983 183.013306 4578.200195 183.028503 2052.080078 184.021103 3502.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013940037 PEPMASS=253.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac ethyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 INCHIAUX=RVKCCVTVZORVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940037 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940037 SCANS=6256 41.0383 123607.9375 41.040401 4583.5 41.041302 1404.77002 43.017601 16334.540039 45.033298 1035.040039 52.917198 1666.329956 52.917999 14814.44043 52.919498 7819.819824 53.0019 2504.179932 53.0383 12134.80957 55.017502 3707.169922 55.053902 6213.350098 57.033199 1668.369995 57.069599 502.820007 58.0285 658.72998 60.044102 1084.380005 63.022701 656.140015 65.0382 8865.269531 67.017502 1931.680054 67.053902 4828.140137 68.996696 137622.765625 69.001999 4419.930176 69.033096 195891.359375 69.0383 7877.470215 71.012299 9078.94043 74.980598 4214.890137 77.0383 1276.349976 79.053902 7294.649902 80.973396 818.289978 81.033096 20144.089844 81.069504 1707.469971 83.048698 6589.77002 85.028 18059.140625 86.938698 2282.300049 90.033501 3990.179932 91.053902 8229.839844 93.033096 1565.430054 95.012299 19105.730469 95.048698 5228.330078 97.028 3469.379883 98.977699 912.789978 98.983704 150223.609375 99.007202 10153.799805 100.988297 845.659973 100.9963 3386.22998 103.053902 1335.650024 105.044502 742.969971 105.069504 5396.47998 107.048798 2307.709961 109.028 4832.740234 110.938904 995.280029 111.035896 471.839996 111.043701 28215.720703 113.022903 2792.840088 115.053802 3443.52002 118.052299 843.409973 121.028198 835.059998 121.039101 1080.48999 123.007301 8950.730469 123.043602 2308.439941 125.9916 2521.370117 126.999397 21173.839844 127.038696 562.140015 128.007095 3133.179932 129.015198 581.73999 134.957397 1052.359985 135.960602 403.970001 136.954407 39603.839844 137.022995 4872.689941 137.9617 1804.380005 139.038696 1568.089966 145.050598 580.719971 155.018204 13389.549805 155.033493 3281.01001 163.965393 2568.159912 164.973206 11974.5 165.001495 452.059998 167.018295 441.640015 183.013199 2130.300049 184.021194 547.840027 END IONS BEGIN IONS TITLE=CCMSLIB00013940038 PEPMASS=253.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac ethyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 INCHIAUX=RVKCCVTVZORVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940038 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940038 SCANS=6257 41.001999 697.559998 41.0383 114769.421875 41.040401 3844.560059 41.041302 1325.51001 43.017601 16843.429688 45.033199 960.570007 50.980701 646.919983 51.022701 552.289978 52.917702 11290.009766 52.918499 640.719971 52.919201 11460.469727 52.920101 1011.530029 53.0019 4864.370117 53.0382 16378.139648 55.017502 4478.689941 55.053902 4958.540039 57.033199 1796.069946 58.0284 678.380005 60.044102 389.670013 62.962799 604.830017 63.022598 3018.959961 65.0382 12931.780273 67.017502 1204.619995 67.053902 2765.23999 68.996696 153363.34375 69.001198 2120.320068 69.003403 1622.969971 69.033096 93671.460938 69.037598 985.669983 69.039703 549.219971 71.012299 11519.639648 74.980598 10724.139648 77.0383 2546.080078 79.053802 6032.5 80.973198 1656.569946 81.033096 15508.450195 81.069603 384.48999 83.048698 3905.159912 85.028 9500.179688 86.938599 5593.060059 90.033401 8431.530273 91.041397 845.070007 91.053902 8149.660156 93.033096 1115.030029 95.012299 14912.299805 95.048698 9066.700195 97.028 1534.189941 98.9776 1111.180054 98.983704 137515.296875 99.007202 8190.350098 99.988602 691.570007 100.988503 881.799988 100.996201 8150.910156 103.053802 1301.650024 105.044403 1525.569946 105.069504 2045.689941 107.048798 1227.329956 108.044197 320.589996 109.028099 1121.709961 110.938698 2400.860107 111.043701 10553.839844 115.053802 3895.459961 117.044296 1090.73999 118.052101 2004.810059 123.007202 2983.389893 123.043701 517.570007 125.991501 1142.189941 126.999298 15189.740234 128.007095 2981.590088 134.957397 551.77002 136.9543 26982.109375 137.022995 668.809998 137.961807 1392.359985 141.002701 352.829987 141.986603 496.130005 145.050598 1053.01001 154.662506 521.799988 155.018097 7890.629883 164.973007 4733.72998 165.002899 360.420013 183.013 503.980011 END IONS BEGIN IONS TITLE=CCMSLIB00013940039 PEPMASS=253.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trinexapac ethyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 INCHIAUX=RVKCCVTVZORVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940039 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940039 SCANS=6258 51.022598 1928.619995 53.0019 4234.189941 53.0382 8832.19043 55.017502 3145.5 55.053902 2167.379883 60.044102 1248.079956 62.9627 3602.959961 63.022499 4343.609863 65.0382 7465.549805 67.017502 927.669983 67.053902 1276.540039 68.996696 115391.070312 69.001297 2100.959961 69.003304 971.719971 69.033096 193882.640625 69.037598 3919.26001 69.039703 2974.070068 71.012299 5321.540039 74.980598 9735.469727 77.0382 2006.22998 79.053902 3022.959961 80.973198 1822.900024 81.033096 10804.150391 81.069504 907.400024 83.048698 3571.580078 85.028 9580.209961 86.938698 3708.449951 90.033401 3882.310059 91.053802 3855.280029 95.012299 8987.580078 95.048698 5409.950195 97.028 2826.320068 98.977699 961.75 98.980797 1462.569946 98.983704 123535.203125 99.007202 4844.919922 100.996201 3821.040039 105.069504 2709.360107 107.048798 1678.25 109.028 4245.379883 110.938797 1396.359985 111.043701 33149.0 113.022903 4593.649902 115.053802 2289.310059 118.052101 1111.709961 121.028297 1087.900024 123.007301 7706.72998 123.043602 1743.790039 125.991501 1404.920044 126.999298 11490.769531 127.038597 1667.819946 128.007004 1128.23999 136.954407 21986.310547 137.022903 7713.580078 137.059692 1452.619995 139.038605 11590.200195 147.663803 9685.080078 147.670303 19169.130859 147.680496 34859.890625 147.689896 41328.371094 147.700394 27444.019531 147.709305 14499.900391 147.716705 1121.23999 155.018097 7053.47998 155.033493 14139.099609 163.965302 7829.549805 164.973099 8593.879883 179.069901 1138.439941 183.013107 2139.310059 183.028503 4302.27002 184.020905 2647.01001 END IONS BEGIN IONS TITLE=CCMSLIB00013940040 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16) INCHIAUX=DFFWZNDCNBOKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940040 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940040 SCANS=6259 41.0383 17921.589844 43.0177 915.25 52.916698 826.679993 52.9179 6332.890137 52.919201 881.169983 52.919899 1838.77002 68.997002 1399.02002 69.033096 226714.53125 69.037598 2401.840088 69.039597 2901.290039 85.028 9513.830078 97.028 3134.919922 99.0075 2030.47998 107.048798 1817.77002 111.036301 634.900024 111.043602 68412.796875 113.022903 34678.839844 123.007401 8483.400391 129.054398 1070.949951 137.022995 5293.109863 139.038605 4495.209961 141.017899 8048.529785 155.033493 4914.490234 157.049194 6780.459961 159.028305 9994.660156 165.017899 13744.480469 179.069901 4586.22998 183.028503 40490.238281 183.134705 1345.349976 207.065399 932.799988 225.075699 3478.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013940041 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16) INCHIAUX=DFFWZNDCNBOKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940041 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940041 SCANS=6260 41.0383 29624.009766 43.017601 5216.790039 52.918201 15414.05957 52.919498 6207.339844 68.996696 13240.040039 69.033096 138418.75 71.012398 5695.350098 81.033096 3623.169922 83.048698 2563.219971 85.027901 45269.730469 95.012398 7221.189941 97.028 3090.48999 99.007202 16215.990234 107.048798 4630.149902 111.043602 55498.53125 113.022903 47434.871094 123.007202 16200.429688 137.022995 6319.160156 141.017899 2469.719971 155.0336 2829.169922 183.028305 5308.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013940042 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16) INCHIAUX=DFFWZNDCNBOKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940042 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940042 SCANS=6261 41.0383 34076.511719 43.017601 9230.360352 52.918098 17559.369141 52.919498 4781.169922 68.996696 38950.410156 69.033096 69228.109375 71.012398 16589.25 81.033096 6407.97998 83.048698 4339.109863 85.028 47675.03125 95.012299 15019.290039 99.007202 27255.570312 107.048798 3064.149902 111.043701 29099.130859 113.022903 15645.549805 123.007202 11806.69043 137.022995 2251.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013940043 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16) INCHIAUX=DFFWZNDCNBOKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940043 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940043 SCANS=6262 41.0383 32098.769531 43.017601 11765.459961 52.9179 14016.94043 52.9193 8391.44043 53.0019 2740.340088 53.0383 4279.830078 55.017601 1745.089966 55.054001 1132.099976 57.033199 3442.379883 65.0382 5281.259766 68.996696 60822.800781 69.033096 29957.820312 71.012299 22798.990234 79.053902 1576.97998 81.033096 5271.759766 83.048798 2531.540039 85.028 26190.939453 91.053902 3727.439941 95.012299 14242.75 95.048698 4421.669922 99.007301 20497.410156 107.048798 1539.640015 111.043602 10693.620117 113.022697 1335.719971 123.007202 3115.830078 147.673599 1097.160034 147.683701 2300.709961 147.695206 1237.540039 147.7052 1108.930054 END IONS BEGIN IONS TITLE=CCMSLIB00013940044 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16) INCHIAUX=DFFWZNDCNBOKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940044 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940044 SCANS=6263 41.0383 22628.390625 43.017601 10205.80957 52.917801 12757.959961 52.9193 10974.330078 53.0019 4442.720215 53.0383 4319.290039 55.017601 1278.609985 55.053902 934.909973 57.033199 1727.380005 65.0383 5444.759766 68.996696 58826.179688 69.033096 10098.379883 71.012299 17018.269531 77.0383 1328.530029 81.033096 2548.600098 85.028 7185.759766 91.054001 1220.900024 95.012398 5792.069824 95.048698 4724.629883 99.007202 8001.609863 105.044098 667.47998 111.043602 1913.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013940045 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trinexapac_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16) INCHIAUX=DFFWZNDCNBOKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940045 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940045 SCANS=6264 41.7318 9864.349609 43.909199 8711.05957 52.9179 20548.060547 69.032997 1402535.5 69.037598 49552.109375 69.039597 36538.828125 111.043602 167212.359375 113.023102 11878.790039 139.038498 48494.03125 145.914993 9858.580078 149.192703 9583.790039 155.033707 19038.050781 157.049194 200171.265625 159.028702 39411.710938 179.070206 32048.699219 183.028503 247118.015625 197.080307 15740.790039 201.039001 77195.632812 202.429703 9965.650391 207.065308 77233.023438 225.075607 698069.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013940046 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trinexapac_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 INCHI=InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16) INCHIAUX=DFFWZNDCNBOKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940046 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940046 SCANS=6265 43.017502 34174.949219 51.022701 14141.30957 52.917999 17633.169922 52.920799 7537.879883 53.001801 30380.099609 53.0383 21786.460938 57.212399 10756.360352 65.038101 35674.589844 68.352898 8906.480469 68.996696 307986.59375 69.033096 184091.296875 71.012299 73690.296875 79.053902 10045.929688 81.032997 20898.939453 83.048599 20004.410156 83.099998 8514.519531 85.027901 114495.882812 91.053902 11055.080078 92.195702 8924.44043 93.594597 9352.919922 95.012199 53106.78125 95.048798 20933.900391 97.028099 11359.679688 99.007202 71081.421875 99.777496 8326.700195 107.048698 12307.339844 111.043602 86880.039062 111.521599 9945.070312 113.022697 42339.808594 123.007202 26028.439453 129.997803 9298.830078 142.2388 9211.950195 144.509094 11185.44043 152.317093 9608.679688 159.027802 11015.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013940047 PEPMASS=241.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinclorac_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15) INCHIAUX=FFSSWMQPCJRCRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940047 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940047 SCANS=6266 52.917301 5725.470215 52.918098 5571.720215 52.9188 6693.470215 52.919201 1957.619995 52.9198 3346.23999 223.966293 606414.0 241.976807 724206.5625 242.128693 57538.28125 242.284698 1413.060059 END IONS BEGIN IONS TITLE=CCMSLIB00013940048 PEPMASS=241.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinclorac_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15) INCHIAUX=FFSSWMQPCJRCRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940048 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940048 SCANS=6267 52.916801 2135.620117 52.9175 4376.680176 52.918499 2747.27002 52.919399 2563.72998 52.920101 2054.51001 161.002396 3328.560059 195.970505 3716.530029 213.981903 17419.070312 223.966202 1131176.625 241.976807 189647.125 242.128799 44659.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013940049 PEPMASS=241.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinclorac_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15) INCHIAUX=FFSSWMQPCJRCRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940049 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940049 SCANS=6268 52.917198 1869.109985 52.9179 7751.450195 52.918701 6070.459961 52.919201 6230.129883 52.920101 1552.910034 161.002304 174699.734375 195.952103 2032.77002 195.971298 90891.71875 213.960999 1849.290039 213.981903 255356.703125 223.966293 717887.0 241.976807 113985.5 242.128693 16537.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013940050 PEPMASS=241.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinclorac_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15) INCHIAUX=FFSSWMQPCJRCRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940050 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940050 SCANS=6269 52.9175 5320.759766 52.9188 14761.44043 52.919899 3168.300049 93.057098 1466.349976 124.017998 5367.620117 159.994598 14883.839844 161.002396 909363.625 178.005096 12353.69043 188.000595 10557.080078 195.971405 157392.71875 195.992203 1189.689941 213.981995 250200.078125 223.9664 164462.828125 241.976807 22433.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940051 PEPMASS=241.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinclorac_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15) INCHIAUX=FFSSWMQPCJRCRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940051 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940051 SCANS=6270 124.017899 77474.609375 159.994705 43653.429688 161.002594 1310052.5 178.005493 29624.140625 188.001099 23882.890625 195.971695 62749.53125 213.9823 55999.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013940052 PEPMASS=241.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinclorac_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15) INCHIAUX=FFSSWMQPCJRCRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940052 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940052 SCANS=6271 101.9972 39732.890625 124.017998 315498.09375 125.025803 46563.921875 126.033699 56043.191406 142.028595 42971.640625 154.039795 35289.941406 159.994797 43294.398438 161.002594 1600821.625 END IONS BEGIN IONS TITLE=CCMSLIB00013940053 PEPMASS=241.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Quinclorac_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12 INCHI=InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15) INCHIAUX=FFSSWMQPCJRCRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940053 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940053 SCANS=6272 74.014801 39617.148438 75.022598 32362.410156 98.014801 75410.203125 99.010002 56804.519531 99.022598 69960.742188 100.017799 67008.890625 123.010002 96188.023438 124.017899 126905.828125 126.033699 32059.140625 147.689804 25761.199219 159.994705 24337.890625 161.002502 909243.375 195.971497 76878.453125 213.982193 211550.328125 223.966599 193227.046875 241.977097 63432.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013940054 PEPMASS=626.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afoxolaner_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)CNC(=O)CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12 INCHI=InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) INCHIAUX=OXDDDHGGRFRLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940054 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940054 SCANS=6273 52.916599 4099.580078 52.917801 14472.639648 52.919102 13642.120117 52.9202 5314.600098 154.661606 2595.060059 154.678604 3380.899902 470.037201 293705.8125 471.040314 12522.339844 527.058105 14793.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013940055 PEPMASS=626.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afoxolaner_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)CNC(=O)CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12 INCHI=InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) INCHIAUX=OXDDDHGGRFRLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940055 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940055 SCANS=6274 52.915501 2304.830078 52.9175 2074.26001 52.9184 5280.839844 52.920799 1665.73999 154.661606 2511.439941 154.679794 2026.119995 196.038696 30797.210938 470.037201 241669.390625 471.039612 12007.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013940056 PEPMASS=626.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afoxolaner_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)CNC(=O)CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12 INCHI=InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) INCHIAUX=OXDDDHGGRFRLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940056 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940056 SCANS=6275 52.917099 6602.350098 52.917599 3600.590088 52.918499 11796.280273 52.919102 6806.140137 52.919899 7701.600098 138.046204 6008.930176 139.054199 1772.97998 140.049301 17371.070312 154.661407 2588.840088 166.064804 103893.203125 168.044403 3623.72998 179.048996 8294.330078 186.055099 2292.370117 194.058395 1966.26001 196.0392 851424.0625 197.042404 24032.759766 254.999496 4631.759766 470.0383 115496.1875 471.042297 4616.359863 END IONS BEGIN IONS TITLE=CCMSLIB00013940057 PEPMASS=626.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afoxolaner_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)CNC(=O)CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12 INCHI=InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) INCHIAUX=OXDDDHGGRFRLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940057 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940057 SCANS=6276 52.917099 4716.890137 52.917999 7272.919922 52.9189 15555.259766 52.919899 5375.450195 115.053902 3317.459961 126.045998 3443.5 138.046005 117046.609375 139.053696 26584.939453 140.048996 85478.148438 154.661499 4104.839844 166.064606 268643.34375 167.067795 6724.089844 168.0439 51217.949219 179.048599 15488.629883 186.054504 61431.878906 194.059799 3989.310059 196.038895 1315857.125 197.042297 37920.941406 206.981598 7816.169922 254.998901 10231.120117 470.035797 5377.77002 END IONS BEGIN IONS TITLE=CCMSLIB00013940058 PEPMASS=626.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afoxolaner_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)CNC(=O)CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12 INCHI=InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) INCHIAUX=OXDDDHGGRFRLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940058 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940058 SCANS=6277 52.9188 22524.25 115.053703 11799.070312 138.045807 646184.4375 139.053299 74025.40625 140.048904 155025.5625 166.064499 188024.40625 168.043793 98726.210938 186.054398 110491.132812 196.038895 524868.125 197.042404 16324.44043 206.981598 18796.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013940059 PEPMASS=626.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Afoxolaner_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)CNC(=O)CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12 INCHI=InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) INCHIAUX=OXDDDHGGRFRLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940059 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940059 SCANS=6278 52.917198 11844.780273 52.918301 9550.160156 52.919399 12288.230469 52.9203 3441.929932 113.038101 16492.619141 115.053802 18994.849609 126.045998 16024.580078 137.038498 7319.870117 138.045898 1190756.125 139.053207 118595.578125 140.048996 203678.703125 141.0522 3292.76001 156.056595 3058.290039 166.064606 78934.820312 168.044006 54217.28125 178.986496 12294.0 186.054504 65336.03125 196.038193 96442.179688 196.052094 52725.738281 206.981598 13510.450195 239.084793 3091.590088 254.997894 2938.590088 END IONS BEGIN IONS TITLE=CCMSLIB00013940060 PEPMASS=626.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Afoxolaner_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)(F)CNC(=O)CNC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(=CC(Cl)=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12 INCHI=InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) INCHIAUX=OXDDDHGGRFRLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940060 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940060 SCANS=6279 138.045807 592952.5625 139.053101 60657.53125 140.048798 137909.890625 166.064407 186355.578125 168.043701 59377.710938 186.054199 75016.640625 196.038696 995032.375 197.042099 29890.099609 470.036804 1589761.375 471.040497 82343.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013940061 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alachlor_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl INCHI=InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=XCSGPAVHZFQHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940061 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940061 SCANS=6280 45.033401 134129.6875 162.127594 585144.8125 208.088699 108500.070312 220.088806 71284.671875 224.083694 112911.1875 238.099304 2257165.25 270.125702 156577.703125 270.315491 3979756.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940062 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alachlor_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl INCHI=InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=XCSGPAVHZFQHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940062 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940062 SCANS=6281 45.033298 429334.3125 57.069801 84982.679688 71.085503 78115.101562 90.0103 245310.125 147.104095 71079.921875 158.190506 575855.875 162.127594 1275530.375 163.111603 307614.875 220.088699 125537.007812 238.099304 431442.375 270.315796 3059175.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940063 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alachlor_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl INCHI=InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=XCSGPAVHZFQHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940063 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940063 SCANS=6282 41.0383 108951.109375 43.053902 105644.953125 45.033199 497713.1875 46.0648 282138.53125 57.069599 438840.90625 58.0648 296095.90625 71.085098 296787.09375 90.010101 189958.1875 132.080597 68064.609375 134.096298 62341.171875 146.096207 110244.148438 147.104095 497100.5625 156.174393 106594.539062 158.190002 1170929.125 162.127594 868279.5 163.111603 228608.796875 270.315308 624003.375 END IONS BEGIN IONS TITLE=CCMSLIB00013940064 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alachlor_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl INCHI=InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=XCSGPAVHZFQHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940064 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940064 SCANS=6283 41.0383 188913.875 43.053902 132121.15625 45.033199 524681.1875 46.0648 370627.46875 48.983601 55304.75 57.0695 453616.46875 58.0648 516104.59375 71.085098 172777.359375 90.010101 116847.289062 91.053802 39700.730469 105.069504 41722.890625 118.064796 49169.550781 119.072701 39613.121094 132.080505 312865.21875 133.088303 43555.800781 134.096207 43523.179688 144.080597 44622.128906 146.096207 137687.90625 147.104004 627788.1875 156.1745 48634.011719 158.190094 330409.3125 162.127594 279715.28125 163.111603 52797.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013940065 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alachlor_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl INCHI=InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=XCSGPAVHZFQHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940065 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940065 SCANS=6284 41.0383 236769.9375 43.053902 150627.875 45.033199 485756.40625 46.0648 305138.4375 48.983601 79719.53125 57.069599 282768.09375 58.0648 590444.625 71.085197 50359.230469 90.010002 62061.019531 91.053703 58189.609375 105.069397 47428.71875 115.053802 36442.980469 117.056801 90382.71875 118.064598 69515.21875 119.072502 67937.882812 130.064697 50985.609375 131.072495 35629.039062 132.080307 583770.0625 133.088104 28005.539062 144.080307 39734.171875 146.095993 155905.546875 147.103806 280369.8125 158.190308 30778.779297 162.127304 59042.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013940066 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Alachlor_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl INCHI=InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=XCSGPAVHZFQHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940066 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940066 SCANS=6285 41.0383 253536.296875 42.0336 24309.189453 43.053902 135208.359375 44.049198 25391.289062 45.033199 410098.53125 46.0648 239230.5625 48.983601 93730.71875 57.069599 139155.265625 58.0648 581694.25 90.010101 28993.259766 91.053703 74234.59375 105.069397 59528.390625 115.053802 55093.808594 117.056801 237022.953125 118.064598 73981.03125 119.072502 63264.519531 129.069397 25201.400391 130.064697 68915.21875 131.072495 37264.449219 132.080307 482169.09375 144.080307 28091.689453 146.095901 133152.109375 147.103806 61597.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940067 PEPMASS=270.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Alachlor_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl INCHI=InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 INCHIAUX=XCSGPAVHZFQHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940067 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940067 SCANS=6286 46.0648 273625.28125 48.983601 65036.480469 57.0695 307880.09375 58.0648 564411.5 71.085098 146181.59375 90.010101 64882.679688 91.053802 60570.070312 105.069504 40678.128906 115.053902 39388.171875 117.0569 138852.21875 118.064796 46757.238281 119.072701 33366.078125 130.064804 54494.621094 131.072601 28092.439453 132.080505 255073.625 146.096207 96327.742188 147.104004 264958.25 147.684799 45372.011719 156.174301 57812.699219 158.190002 532040.875 162.127502 198217.203125 163.111603 43433.011719 270.315399 156292.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013940068 PEPMASS=359.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid Metabolite M510F01_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(NC(=O)C2=C(Cl)N=CC=C2)C(=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C18H12Cl2N2O2/c19-12-5-3-11(4-6-12)15-10-13(23)7-8-16(15)22-18(24)14-2-1-9-21-17(14)20/h1-10,23H,(H,22,24) INCHIAUX=GLTMLPGXPMAIOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940068 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940068 SCANS=6287 51.022598 36533.539062 76.017799 80469.890625 78.033501 148155.890625 94.028397 23745.070312 96.043999 350312.96875 111.994499 269744.03125 112.038902 342507.9375 113.002296 26328.830078 114.010201 39605.210938 130.005096 268668.53125 139.989395 181254.125 155.060104 47484.140625 183.054901 57658.039062 204.080505 18293.240234 214.064896 26798.630859 215.072495 14313.129883 231.091507 76485.148438 232.099197 14713.549805 241.075897 49135.289062 242.083694 124951.046875 258.078705 35952.601562 259.086487 73639.09375 269.071014 29489.210938 270.078705 91350.0625 287.081512 121992.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013940069 PEPMASS=359.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid Metabolite M510F01_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(NC(=O)C2=C(Cl)N=CC=C2)C(=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C18H12Cl2N2O2/c19-12-5-3-11(4-6-12)15-10-13(23)7-8-16(15)22-18(24)14-2-1-9-21-17(14)20/h1-10,23H,(H,22,24) INCHIAUX=GLTMLPGXPMAIOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940069 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940069 SCANS=6288 51.022598 80628.539062 52.9174 16693.070312 52.919701 16432.660156 76.0177 193729.75 78.033401 211170.15625 84.983597 23415.980469 94.028297 16627.169922 96.0439 313619.53125 111.9944 320852.84375 112.038803 177111.71875 113.002197 33313.519531 114.010101 16847.240234 128.049103 14119.959961 130.005005 238950.515625 139.053894 18710.390625 139.989304 46401.949219 155.060104 58524.839844 183.054596 15235.669922 204.080597 39149.910156 214.064896 75762.960938 215.072601 22607.939453 229.075897 27534.5 230.083694 23939.939453 231.091599 79195.1875 240.067795 15742.370117 241.076004 94771.578125 242.083694 83854.9375 258.078705 41642.28125 259.086609 45265.398438 269.071106 23893.970703 270.078613 22124.240234 287.081696 33814.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940070 PEPMASS=359.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid Metabolite M510F01_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(NC(=O)C2=C(Cl)N=CC=C2)C(=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C18H12Cl2N2O2/c19-12-5-3-11(4-6-12)15-10-13(23)7-8-16(15)22-18(24)14-2-1-9-21-17(14)20/h1-10,23H,(H,22,24) INCHIAUX=GLTMLPGXPMAIOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940070 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940070 SCANS=6289 52.919201 29615.119141 57.028599 11357.889648 57.137901 11218.610352 64.484398 11245.620117 69.120201 12546.910156 74.730797 10474.650391 88.021004 34258.300781 90.016701 34760.800781 109.988899 17615.720703 121.888603 12256.730469 139.989105 2014692.5 154.6763 13230.469727 167.761597 11287.200195 180.042099 11758.75 196.111404 11993.570312 222.207901 12312.280273 323.057709 724634.75 359.034302 2876283.25 360.040009 19560.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013940071 PEPMASS=359.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid Metabolite M510F01_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(NC(=O)C2=C(Cl)N=CC=C2)C(=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C18H12Cl2N2O2/c19-12-5-3-11(4-6-12)15-10-13(23)7-8-16(15)22-18(24)14-2-1-9-21-17(14)20/h1-10,23H,(H,22,24) INCHIAUX=GLTMLPGXPMAIOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940071 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940071 SCANS=6290 52.918098 11686.179688 52.920502 10739.620117 72.834 10080.240234 88.020897 34121.671875 90.0168 44225.921875 90.277496 9138.480469 96.043701 50871.078125 109.988899 20626.400391 111.994102 17101.849609 112.038696 96953.632812 114.002197 12728.429688 114.009804 138432.1875 125.917198 9295.839844 129.314407 9348.410156 130.004898 24421.689453 139.989105 4443290.5 140.992905 14669.0 180.760696 8998.700195 183.053207 20797.5 211.049805 71488.632812 219.044907 19824.880859 260.745392 9454.179688 270.077789 23480.480469 287.081207 188970.59375 288.088715 128903.570312 295.062103 35989.628906 305.046814 29807.320312 323.058014 2370664.0 324.060699 22013.589844 359.035004 293864.875 END IONS BEGIN IONS TITLE=CCMSLIB00013940072 PEPMASS=359.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid Metabolite M510F01_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(NC(=O)C2=C(Cl)N=CC=C2)C(=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C18H12Cl2N2O2/c19-12-5-3-11(4-6-12)15-10-13(23)7-8-16(15)22-18(24)14-2-1-9-21-17(14)20/h1-10,23H,(H,22,24) INCHIAUX=GLTMLPGXPMAIOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940072 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940072 SCANS=6291 51.0228 9612.540039 52.917599 26989.349609 52.9203 12947.629883 78.033501 70207.40625 84.044098 15728.379883 88.021103 25834.509766 90.016998 41210.640625 94.028297 45828.738281 96.037498 16907.910156 96.044098 433661.65625 111.994598 105603.632812 112.039001 694184.9375 113.0019 14972.339844 114.010201 296879.90625 125.014702 12703.349609 130.005096 142280.015625 139.989395 3675240.0 140.992294 17091.779297 159.054504 22012.220703 183.054993 300376.9375 183.073395 17288.039062 184.062897 12265.110352 211.049805 175035.828125 212.057999 30211.25 219.0439 27760.720703 231.092499 23470.599609 232.098999 19470.619141 232.960693 10225.55957 241.076401 16883.289062 242.083801 49783.210938 258.077698 14659.769531 259.086395 143262.984375 260.094513 120066.710938 269.070587 32525.490234 270.078491 393846.84375 277.053192 28952.160156 286.07309 9709.459961 287.081299 960715.8125 288.088898 458347.9375 295.062988 109573.53125 305.047302 160936.078125 323.057892 874098.3125 323.120697 13551.179688 340.814789 11771.75 END IONS BEGIN IONS TITLE=CCMSLIB00013940073 PEPMASS=359.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Boscalid Metabolite M510F01_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(NC(=O)C2=C(Cl)N=CC=C2)C(=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C18H12Cl2N2O2/c19-12-5-3-11(4-6-12)15-10-13(23)7-8-16(15)22-18(24)14-2-1-9-21-17(14)20/h1-10,23H,(H,22,24) INCHIAUX=GLTMLPGXPMAIOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940073 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940073 SCANS=6292 40.7127 9491.55957 46.938099 9721.339844 51.0228 47993.101562 51.958302 8174.100098 52.9184 27374.179688 76.017998 62110.179688 78.028801 15894.80957 78.0336 258677.03125 84.044098 30915.900391 84.983704 9224.780273 88.021698 23167.429688 90.017197 13867.030273 94.028503 97198.28125 96.044197 1019287.0625 104.926903 9735.200195 111.994698 413047.5625 112.039101 1353087.25 113.002502 77202.34375 114.010201 262439.3125 125.015198 25794.769531 126.807999 8771.889648 130.005295 571540.875 130.051407 8969.69043 130.064407 8861.549805 132.325897 9085.160156 132.574005 8484.730469 139.989594 1892994.625 149.015503 16638.789062 155.060394 51630.980469 156.067505 9112.230469 159.055405 36097.410156 168.057205 22477.330078 183.055206 397107.15625 184.062607 32298.050781 193.051804 18741.039062 200.0271 13879.549805 204.081299 20287.599609 205.089203 13521.830078 206.096695 16838.869141 211.049805 59686.960938 212.057907 53294.519531 214.065506 18994.0 215.075806 10842.820312 217.089706 17036.519531 219.045197 22407.810547 230.082901 18747.269531 231.091797 125366.1875 232.075104 16624.820312 232.099396 56101.210938 241.076096 65791.40625 242.083893 283994.40625 243.067902 11031.879883 246.030899 15916.429688 250.041306 24672.779297 251.049805 9594.990234 252.061203 13855.299805 258.078705 68088.929688 259.0867 280392.46875 260.094513 135308.21875 269.070709 93205.40625 270.078613 564521.25 271.083191 14593.589844 273.066101 11743.469727 275.264801 9900.040039 276.045013 17698.369141 277.053986 30754.650391 286.074188 29512.330078 287.081604 839041.5 288.088898 176669.609375 294.053894 10371.349609 295.062988 42070.730469 305.047394 73636.40625 306.053711 15293.269531 323.058014 86707.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013940074 PEPMASS=359.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Boscalid Metabolite M510F01_CE25,38,59 " [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(NC(=O)C2=C(Cl)N=CC=C2)C(=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C18H12Cl2N2O2/c19-12-5-3-11(4-6-12)15-10-13(23)7-8-16(15)22-18(24)14-2-1-9-21-17(14)20/h1-10,23H,(H,22,24) INCHIAUX=GLTMLPGXPMAIOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940074 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940074 SCANS=6293 51.022598 221045.40625 52.017899 16339.910156 61.978802 44833.21875 66.033501 27867.419922 75.010002 29336.300781 75.022598 9757.650391 76.0177 562875.4375 77.0383 11384.969727 78.033401 450833.84375 79.0411 16925.060547 84.043999 10334.679688 84.983597 68479.023438 88.021202 11403.179688 89.014297 8903.790039 90.016998 18794.050781 94.028297 24973.949219 95.036201 10795.700195 96.0439 766056.1875 104.049797 16287.570312 111.9944 547871.8125 112.038803 766177.0 113.002197 77076.960938 114.010002 151534.578125 125.0149 24352.380859 127.055199 10677.719727 128.048706 27380.150391 128.0616 10135.049805 129.044296 24462.919922 129.056793 16118.530273 130.005005 456390.78125 138.046097 14713.790039 139.053802 49207.460938 139.989304 1360229.375 145.065796 9777.360352 147.664795 20854.029297 147.675598 25672.429688 147.686005 55161.011719 147.697296 26982.5 147.707397 20288.810547 149.014099 15485.669922 151.054901 9473.129883 154.064499 20482.119141 155.059998 106750.773438 159.054092 11945.349609 164.048706 30216.75 164.062805 12292.040039 166.064301 12400.360352 168.0569 19891.949219 169.063095 11284.629883 173.015594 11865.219727 174.011398 9200.490234 176.062302 25592.070312 183.054794 201911.0 183.070999 18395.830078 184.062607 24002.560547 187.053604 44305.109375 189.070297 22519.789062 190.065002 33256.609375 191.072006 17973.609375 193.0522 26146.390625 202.065598 16402.410156 203.0728 52308.789062 204.080505 77636.367188 205.074997 11135.139648 211.049606 74320.296875 212.0569 27355.619141 213.057602 11210.94043 214.064606 216120.59375 215.072495 37170.539062 216.064102 13063.360352 216.083099 16629.730469 217.088593 14273.830078 219.044403 22647.140625 220.074997 12721.089844 229.075806 127587.257812 230.036896 10119.69043 230.083801 63787.070312 231.0914 170279.078125 232.074707 17581.199219 232.098602 37888.390625 239.061707 12346.429688 240.067703 65678.40625 241.050003 15375.730469 241.076004 173148.125 241.200806 10416.490234 242.083694 285801.59375 243.067093 12879.730469 250.041595 20405.029297 252.065903 11911.990234 257.069702 13552.549805 258.078491 126377.648438 259.086487 275719.15625 260.094513 90094.046875 266.062714 13938.849609 267.068604 12625.889648 269.071014 129056.25 270.078613 501446.96875 273.064087 11902.0 276.044495 21910.630859 277.052307 33919.109375 286.074188 60550.398438 287.081512 1058290.25 288.088898 329523.125 294.054901 12079.570312 295.063812 82011.539062 304.040314 14165.80957 305.047607 182659.640625 321.043915 18175.349609 323.058014 700790.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013940075 PEPMASS=293.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumatetralyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CCCC3=C2C=CC=C3)C(=O)OC2=C1C=CC=C2 INCHI=InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 INCHIAUX=ULSLJYXHZDTLQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940075 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940075 SCANS=6294 52.917301 9766.179688 52.918499 21103.890625 52.919701 10172.110352 70.039597 156451.40625 71.036598 8775.740234 71.0429 17812.560547 91.048103 4920.450195 91.054199 156079.140625 101.059303 8159.330078 105.069901 13469.919922 119.085403 15487.969727 121.028702 9046.509766 125.0149 12333.400391 126.018303 8069.350098 129.070007 6680.790039 131.085403 156551.625 147.044006 10419.55957 163.038803 131262.5625 175.038895 789804.75 187.076004 5290.310059 189.054398 30199.400391 215.070099 29414.740234 291.880615 2675.330078 293.117188 5987799.5 293.209503 4218.680176 294.119904 36318.0 294.361694 5373.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013940076 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumatetralyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CCCC3=C2C=CC=C3)C(=O)OC2=C1C=CC=C2 INCHI=InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 INCHIAUX=ULSLJYXHZDTLQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940076 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940076 SCANS=6295 70.039703 214990.265625 71.042999 30429.519531 91.054001 1303364.375 95.048897 28253.800781 105.069702 103556.273438 107.049004 60579.25 119.085403 34467.539062 121.028297 58538.570312 125.014999 42110.160156 126.018402 31413.779297 129.069794 53780.75 131.085403 764057.3125 147.044006 27592.550781 163.038895 381024.15625 175.038895 3867633.5 189.054596 148563.5 215.070206 112328.789062 293.117401 565170.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013940077 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumatetralyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CCCC3=C2C=CC=C3)C(=O)OC2=C1C=CC=C2 INCHI=InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 INCHIAUX=ULSLJYXHZDTLQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940077 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940077 SCANS=6296 52.917599 6201.160156 52.918201 7405.200195 52.919102 7134.620117 52.919899 4754.02002 65.038498 15555.580078 67.054001 4098.47998 69.033203 11347.669922 70.039597 185083.015625 71.036697 11791.599609 71.042999 26388.859375 77.038597 16683.839844 79.054001 105414.921875 91.054001 1992928.375 95.012497 5158.569824 95.048897 210217.015625 103.054001 24107.939453 105.044601 6602.640137 105.069702 153568.484375 107.048897 736321.8125 115.054199 10626.320312 116.061897 15067.120117 117.069702 7294.22998 119.085403 10827.75 121.028198 275792.375 121.064796 3931.280029 125.014999 55900.738281 126.018402 44294.570312 127.012001 4042.600098 128.061905 42156.128906 129.069702 65106.578125 131.085403 466646.875 143.049393 3770.810059 143.085495 15768.549805 145.064606 7085.649902 147.0439 21472.519531 153.069702 7537.040039 159.0439 11531.280273 159.080307 7579.160156 163.038895 172009.1875 169.065002 3747.090088 171.080002 4124.02002 174.467407 4252.22998 175.038895 3413382.0 175.613007 4296.080078 176.042603 8617.950195 187.0755 11952.790039 189.054596 138412.671875 197.059296 4582.620117 201.054596 11538.849609 215.070297 45318.121094 293.117493 9816.370117 END IONS BEGIN IONS TITLE=CCMSLIB00013940078 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumatetralyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CCCC3=C2C=CC=C3)C(=O)OC2=C1C=CC=C2 INCHI=InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 INCHIAUX=ULSLJYXHZDTLQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940078 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940078 SCANS=6297 65.0383 61466.691406 69.033096 22869.740234 70.039597 163637.765625 71.042999 22367.630859 77.0383 98764.789062 79.053902 585046.9375 91.053902 2206764.25 95.048798 492167.0625 103.053902 91048.453125 105.044502 58424.128906 105.069603 148203.6875 107.048897 1502001.25 115.054001 29024.839844 116.061798 35086.898438 121.028198 644569.375 125.014999 64699.089844 126.018402 47932.441406 128.061905 67869.851562 129.069702 59092.929688 131.085297 155245.875 147.0439 31170.970703 163.038895 55472.28125 175.039001 1255752.25 189.054794 47677.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013940079 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumatetralyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CCCC3=C2C=CC=C3)C(=O)OC2=C1C=CC=C2 INCHI=InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 INCHIAUX=ULSLJYXHZDTLQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940079 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940079 SCANS=6298 51.022701 22464.960938 65.0382 217230.625 70.039597 145712.234375 77.0382 292216.09375 79.053902 986201.3125 91.053902 2263952.25 93.033203 66909.179688 95.048798 781892.5625 103.053902 136436.359375 105.044502 188544.515625 105.069603 100555.867188 107.048897 987795.5 111.0438 34403.960938 115.054001 52008.351562 116.061798 42861.71875 121.028198 747943.1875 121.039001 33880.378906 125.014999 59534.640625 126.018402 45113.390625 128.061905 75982.703125 129.069702 34650.140625 131.085403 37013.660156 147.044006 23235.140625 175.039001 245834.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013940080 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumatetralyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CCCC3=C2C=CC=C3)C(=O)OC2=C1C=CC=C2 INCHI=InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 INCHIAUX=ULSLJYXHZDTLQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940080 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940080 SCANS=6299 51.022598 65287.628906 65.0382 566481.1875 70.039597 126644.15625 77.0382 486692.875 79.053802 823631.4375 89.0382 22384.660156 91.053802 2049871.5 93.033096 120927.929688 95.048698 1041873.0 103.053802 121317.6875 105.044296 307041.53125 105.069504 53394.070312 107.048698 332614.125 111.043701 68988.03125 115.053802 73611.851562 116.061699 37118.191406 121.028 571786.875 121.039001 72558.773438 125.0149 43671.480469 126.018303 32682.970703 128.061707 79143.5625 175.038605 29925.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013940081 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Coumatetralyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=C(C2CCCC3=C2C=CC=C3)C(=O)OC2=C1C=CC=C2 INCHI=InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 INCHIAUX=ULSLJYXHZDTLQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940081 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940081 SCANS=6300 51.022598 112664.46875 65.0382 527636.9375 70.039597 116739.789062 77.0382 347452.3125 79.053902 439902.4375 91.053902 1704838.75 93.033203 48044.46875 95.048798 652265.9375 103.053902 71000.9375 105.044502 155037.28125 105.069603 80717.632812 107.048798 586876.25 115.054001 56293.730469 121.028198 413149.0625 121.039101 32067.880859 125.0149 39773.160156 126.018303 29616.490234 128.061905 59867.789062 129.069702 33382.960938 131.085297 118662.742188 147.683105 35608.671875 147.690598 29556.199219 163.038895 43172.921875 175.039001 983077.25 189.054703 39979.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013940082 PEPMASS=171.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron Metabolite; 4-Chlorophenylurea_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) INCHIAUX=RECCURWJDVZHIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940082 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940082 SCANS=6301 93.0569 129492.203125 126.010101 63224.660156 128.025803 1314375.5 154.005096 173832.984375 171.031601 2335383.25 171.149094 26167.619141 END IONS BEGIN IONS TITLE=CCMSLIB00013940083 PEPMASS=171.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron Metabolite; 4-Chlorophenylurea_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) INCHIAUX=RECCURWJDVZHIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940083 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940083 SCANS=6302 43.0177 2528.169922 44.012901 12620.44043 46.064899 5402.140137 52.917599 1945.689941 52.918999 3811.23999 55.053902 2862.330078 72.044098 9185.910156 89.070602 2351.01001 92.049301 8363.080078 93.0569 1374914.875 98.999397 6196.970215 126.0 1705.530029 126.010201 454271.90625 128.025894 1400182.625 129.009796 3143.300049 139.0056 6215.560059 154.005096 136772.515625 171.031693 169277.75 172.0168 1851.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013940084 PEPMASS=171.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diflubenzuron Metabolite; 4-Chlorophenylurea_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) INCHIAUX=RECCURWJDVZHIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940084 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940084 SCANS=6303 44.012798 95842.820312 50.014801 41444.679688 51.022598 44391.851562 52.017899 10509.179688 54.033501 23155.050781 63.022598 14952.759766 65.0382 137976.453125 66.045998 273015.8125 67.041199 13782.320312 72.983597 45226.101562 74.014702 111076.25 75.022499 113749.632812 78.033401 17692.189453 84.983597 14743.599609 92.049103 108060.40625 93.0569 1382953.125 98.999199 142514.125 110.999199 12577.089844 126.010101 72672.328125 128.025696 16512.570312 129.009796 22470.609375 139.005295 32336.199219 147.665405 14414.040039 147.6745 22246.669922 147.684799 36515.46875 147.694504 26773.099609 147.7052 20660.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013940085 PEPMASS=171.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron Metabolite; 4-Chlorophenylurea_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) INCHIAUX=RECCURWJDVZHIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940085 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940085 SCANS=6304 44.012798 30113.980469 52.9189 12751.610352 55.054001 12488.030273 65.0382 9753.339844 66.045998 11052.040039 72.044098 11312.950195 90.033401 9939.320312 92.049103 22514.330078 93.0569 2742367.75 98.999199 92086.34375 110.9991 12149.139648 126.010101 475729.6875 128.025803 369582.90625 129.009796 31937.539062 139.005402 49906.191406 154.005096 18084.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013940086 PEPMASS=171.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron Metabolite; 4-Chlorophenylurea_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) INCHIAUX=RECCURWJDVZHIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940086 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940086 SCANS=6305 43.017601 4226.609863 44.012798 51964.941406 52.917801 8044.200195 52.9188 6649.790039 52.919701 3698.5 55.054001 11083.55957 65.0382 37576.789062 66.045998 103750.671875 72.044098 8722.969727 72.983704 4511.560059 75.022499 44543.75 90.033401 14672.519531 91.041298 11586.209961 92.049103 39174.410156 93.0569 2897075.0 98.999199 254568.78125 110.999199 30199.169922 126.010101 205270.734375 127.017899 4750.060059 128.025803 47291.828125 129.009796 57213.609375 139.005402 78237.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013940087 PEPMASS=171.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron Metabolite; 4-Chlorophenylurea_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) INCHIAUX=RECCURWJDVZHIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940087 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940087 SCANS=6306 44.012798 73595.882812 51.022701 7250.759766 52.918098 4858.339844 52.919201 8363.299805 53.0019 6858.439941 54.033501 7982.580078 55.053902 4931.959961 63.022598 5703.470215 65.0382 75615.109375 66.045998 369905.96875 66.050301 9694.959961 67.041298 11769.150391 72.983498 27567.380859 74.014702 9123.110352 75.022499 139695.53125 78.033401 9408.209961 84.983498 9717.219727 90.033401 8601.860352 91.041199 17889.640625 92.049004 118755.992188 93.0569 2283721.75 98.999199 285762.21875 110.999199 31233.119141 126.010101 51660.949219 127.018097 4740.990234 128.025803 4443.509766 129.009796 40363.660156 139.005402 55775.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013940088 PEPMASS=171.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron Metabolite; 4-Chlorophenylurea_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) INCHIAUX=RECCURWJDVZHIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940088 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940088 SCANS=6307 44.012798 93554.429688 51.022598 19755.679688 54.033501 25631.560547 63.022598 10834.94043 65.0382 148206.796875 66.045998 609325.0 66.052299 11586.759766 67.041298 24750.210938 72.983498 64811.871094 74.014702 35656.738281 75.022499 210650.0625 78.033401 29525.859375 84.983498 23529.310547 91.041298 16538.080078 92.049004 228613.234375 93.056801 1363966.125 98.999199 200094.5 110.9991 16345.75 129.009796 16384.199219 139.005295 20777.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013940089 PEPMASS=150.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-(2,4-Dimethylphenyl)formamide_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(NC=O)C(C)=C1 INCHI=InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) INCHIAUX=JOFDPSBOUCXJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940089 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940089 SCANS=6308 40.036701 125.410004 40.118401 165.149994 40.253601 116.379997 40.341702 133.860001 40.4076 125.160004 40.517899 117.550003 40.564701 118.160004 40.685799 435.549988 40.695202 431.070007 40.746799 120.620003 40.797401 140.699997 40.903599 133.619995 41.0135 135.770004 41.057201 143.350006 41.0877 113.349998 41.214401 436.170013 41.325401 151.089996 41.328701 130.589996 41.4193 163.229996 41.432899 102.519997 41.682701 112.309998 41.685501 255.220001 41.916 115.099998 41.939499 117.169998 41.940102 128.710007 42.056198 124.080002 42.089699 127.860001 42.1152 111.980003 42.177101 114.400002 42.190701 136.669998 42.356899 145.850006 42.387199 127.389999 42.431 138.940002 42.433701 124.900002 42.536098 128.820007 42.549999 152.529999 42.642502 107.550003 42.9333 131.630005 42.936699 244.570007 42.947701 133.199997 42.9981 109.209999 43.014599 131.169998 43.1189 116.839996 43.291801 139.389999 43.369598 116.239998 43.5844 140.240005 43.648201 107.550003 43.663399 128.589996 43.692402 138.149994 43.698101 132.720001 43.708302 117.269997 43.783001 130.970001 43.8867 129.279999 44.101898 121.050003 44.321899 392.230011 44.3372 120.220001 44.3409 123.82 44.425701 406.269989 44.4636 118.25 44.497398 129.110001 44.709499 118.260002 44.750301 129.020004 44.797699 139.940002 44.809898 135.809998 44.812302 121.059998 45.0466 158.330002 45.174999 123.0 45.583401 122.93 45.617001 161.330002 46.0396 267.480011 46.110699 117.129997 46.135201 119.410004 46.266399 135.929993 46.320599 128.529999 46.331799 124.769997 46.874199 121.970001 46.901699 113.349998 47.044201 118.559998 47.061298 240.669998 47.0783 240.429993 47.083099 129.820007 47.130001 118.68 47.1548 147.880005 47.279598 136.419998 47.532101 117.82 47.839401 262.859985 48.195999 246.710007 48.200401 129.029999 48.201698 109.669998 48.220798 118.860001 48.491001 263.679993 48.5662 160.300003 48.582401 113.660004 48.6609 124.529999 48.669102 116.459999 49.0564 227.25 49.099998 123.400002 49.183899 140.919998 49.264 127.370003 49.817402 122.769997 49.903099 130.449997 49.913799 115.169998 49.966499 286.529999 49.9949 130.179993 50.015202 305.76001 50.220901 132.679993 50.621201 135.690002 50.721001 139.669998 50.746201 138.860001 50.799801 132.630005 50.861698 107.989998 50.866699 114.739998 50.962002 119.339996 51.005699 374.149994 51.022999 327.970001 51.094299 122.080002 51.356098 115.230003 51.525501 142.539993 51.550301 127.260002 51.7477 137.309998 51.823898 146.240005 52.025002 125.769997 52.0695 122.059998 52.112301 126.209999 52.360901 126.190002 52.699402 187.559998 52.731998 130.169998 52.7686 124.279999 52.822201 129.529999 52.895401 154.75 52.917198 2783.780029 52.9179 5540.399902 52.918598 9329.889648 52.919498 5615.72998 52.9203 326.040009 53.0634 128.25 53.1465 142.820007 53.188099 119.589996 53.390598 122.290001 53.4212 128.259995 53.904598 122.559998 54.1689 144.949997 54.173599 119.639999 54.231602 139.330002 54.245201 141.0 54.278801 183.880005 54.493401 134.639999 54.673 121.900002 54.749001 309.779999 54.848301 401.019989 55.129501 135.940002 55.194199 211.619995 55.220299 126.57 55.306599 106.080002 55.333 127.730003 55.368599 147.770004 55.696201 144.279999 55.859699 119.239998 55.9342 592.440002 56.041698 122.410004 56.1017 115.940002 56.178398 143.880005 56.369701 365.209991 56.3843 116.309998 56.5191 116.010002 56.528801 392.029999 56.637901 126.470001 56.843498 127.260002 56.8694 119.199997 56.925098 113.620003 57.1838 389.679993 57.2197 129.380005 57.243301 125.82 57.413898 120.949997 57.5709 132.699997 57.589298 141.820007 58.029202 446.25 58.115002 129.110001 58.285599 119.989998 58.398499 132.470001 58.4814 148.020004 58.508999 117.75 58.6241 125.940002 58.694901 115.089996 58.889599 139.970001 58.939201 138.550003 59.200401 331.429993 59.216499 133.039993 59.275299 128.789993 59.533798 110.690002 59.8563 130.130005 59.881599 133.419998 59.944302 123.589996 59.985199 140.75 60.241901 111.93 60.249001 366.98999 60.3652 454.209991 60.8885 129.589996 60.948799 461.059998 61.0285 128.350006 61.042702 111.919998 61.222301 140.029999 61.811501 134.199997 61.961102 131.550003 62.003899 120.75 62.197899 109.849998 62.461201 129.190002 62.5667 119.839996 62.7691 113.220001 63.023399 202.360001 63.2197 149.970001 63.3419 112.339996 63.468102 132.279999 63.798401 118.739998 63.972698 124.720001 63.975498 109.849998 64.552002 115.279999 64.6493 144.770004 65.028397 121.379997 65.243698 146.830002 65.477303 126.120003 65.510803 130.949997 65.5382 126.980003 65.590797 176.419998 65.9189 115.279999 65.965797 128.160004 65.989998 125.440002 66.033203 139.649994 66.075699 163.729996 66.539299 147.479996 66.7976 415.079987 66.8134 130.139999 67.018097 130.440002 67.107597 129.020004 67.499603 118.0 67.756897 113.010002 67.896797 160.279999 68.020599 131.130005 68.0858 119.419998 68.122704 123.879997 68.156998 128.389999 68.200104 125.720001 68.360703 146.839996 68.477699 125.099998 68.555199 131.259995 68.774498 420.670013 68.816704 119.860001 68.8787 111.5 68.967102 137.050003 69.061401 116.190002 69.3601 119.290001 70.033401 119.980003 70.473503 131.110001 70.504799 132.050003 70.964897 133.279999 71.3591 134.130005 71.550598 132.690002 71.638901 139.199997 71.866699 126.230003 71.888397 116.379997 71.9431 151.839996 72.455002 143.320007 72.470596 128.630005 72.770401 437.920013 73.071404 138.119995 73.105598 133.610001 73.111603 132.610001 73.239899 116.550003 73.523903 215.869995 73.534698 129.830002 73.979103 140.190002 74.071297 200.600006 74.738602 126.040001 75.416603 122.610001 75.434799 132.139999 75.513298 120.949997 75.836998 122.550003 76.086502 112.809998 76.395103 124.949997 76.939598 123.730003 77.038696 4191.589844 77.048302 136.25 77.763496 344.790009 78.065002 132.289993 78.587898 147.559998 78.831299 220.410004 79.054001 4664.040039 80.272301 148.339996 80.381203 138.490005 80.771698 118.949997 81.075401 143.520004 81.117104 409.119995 81.189697 454.640015 81.363503 126.589996 81.672501 240.470001 81.824097 124.050003 81.8302 142.990005 82.254997 133.429993 83.587196 127.160004 84.018799 117.089996 84.756401 120.900002 84.858704 132.520004 84.925499 152.779999 85.234001 140.860001 86.089203 145.929993 86.286598 128.160004 87.462097 114.82 87.957001 154.25 88.175301 148.149994 88.753998 129.729996 88.820099 128.759995 88.963997 148.809998 89.098396 281.619995 89.327698 139.009995 89.482399 140.25 89.509399 129.839996 89.657997 145.669998 90.085197 141.580002 90.204903 114.910004 90.805901 129.360001 90.947403 10577.530273 91.053902 28535.029297 91.371399 130.830002 91.530197 493.23999 91.6614 153.589996 91.955101 1251.209961 92.124001 130.940002 92.154099 123.449997 92.201302 128.490005 92.404602 122.889999 92.473099 118.739998 92.838799 283.040009 93.325996 392.350006 93.632896 143.399994 94.022102 127.040001 94.166603 165.630005 94.320602 130.699997 94.644997 122.980003 94.716499 140.169998 95.0485 758.030029 95.085098 6757.180176 95.3797 131.110001 95.521797 134.800003 96.465401 134.039993 96.541496 145.399994 96.576302 130.600006 97.1838 150.25 97.350197 127.870003 97.635803 122.639999 98.192398 326.600006 98.341797 115.82 98.544296 119.690002 99.344398 129.850006 99.503098 130.759995 100.325798 121.32 100.379402 129.149994 100.408501 129.399994 100.7509 119.309998 100.930702 158.479996 102.246696 132.839996 102.712097 115.019997 103.054398 2653.129883 103.511703 141.139999 103.654602 131.360001 103.787003 133.479996 104.121002 170.360001 104.257401 123.349998 105.033302 942.599976 105.0625 407.559998 105.069603 639137.75 105.188301 346.299988 105.582298 124.480003 105.671799 134.869995 105.675598 119.82 106.036598 2800.790039 106.065201 13057.669922 106.437698 154.110001 107.072701 371397.96875 107.085701 18805.519531 107.128799 136.429993 108.043503 609.719971 108.957802 1328.670044 109.132797 143.179993 110.454903 121.709999 110.9832 144.529999 111.187599 128.699997 111.258202 127.870003 111.986 137.139999 113.3022 122.269997 113.835197 433.980011 114.159302 221.940002 114.458397 321.690002 114.479202 123.300003 114.704597 123.790001 114.761597 145.210007 115.054298 1789.589966 115.3284 131.669998 115.453598 420.279999 115.688797 116.739998 117.048103 793.599976 117.057098 127777.40625 117.128502 135.889999 117.275902 133.669998 118.618698 355.410004 119.519897 143.229996 120.0214 132.029999 120.080803 1148.5 120.845596 139.179993 121.064301 1657.569946 121.087898 689.599976 121.480301 141.979996 122.060097 125.239998 122.096298 562126.5 122.346298 173.699997 122.738998 127.510002 123.070198 186.160004 123.080299 824093.875 123.149399 134.059998 123.879799 133.289993 124.194504 118.230003 124.2752 128.369995 126.807701 131.690002 127.086197 152.330002 127.099503 119.769997 128.269699 132.070007 128.704407 139.789993 128.903397 118.309998 130.064606 154.070007 130.076508 143.610001 130.656601 132.610001 131.037903 136.470001 132.080704 1293273.0 132.101395 6006.589844 132.484406 133.279999 133.076004 21965.570312 133.100998 195.410004 133.231506 151.660004 134.885895 131.460007 135.0672 2599.840088 135.081497 123.470001 135.388702 161.240005 135.780807 164.139999 136.313705 131.110001 136.6064 128.490005 136.882599 133.479996 137.170395 112.860001 137.874603 130.270004 138.370102 153.240005 138.475693 161.259995 138.938293 116.669998 140.900604 164.949997 141.047501 138.770004 141.704193 140.050003 142.513794 154.75 144.024094 126.089996 144.312195 158.149994 144.603195 156.820007 144.728104 138.380005 144.763901 134.869995 145.883804 129.559998 146.816299 154.529999 146.871506 141.339996 147.264694 134.050003 147.5168 133.470001 148.075394 2242.350098 148.263901 130.199997 148.594406 108.730003 148.769196 128.880005 149.1884 150.779999 149.266602 389.869995 149.637497 2185.709961 150.054596 43645.609375 150.063095 4554.25 150.077698 8890.490234 150.091293 6530115.5 150.112595 27585.339844 150.1259 3294.98999 150.469193 132.619995 150.547104 2335.540039 150.660995 231.720001 150.764496 132.130005 150.899994 124.800003 151.095093 2454.590088 151.412704 135.419998 151.779907 209.279999 153.026093 172.320007 153.595001 126.919998 154.209702 150.190002 154.2836 132.380005 154.378403 140.389999 155.082001 126.519997 157.419907 136.389999 158.369598 399.190002 159.770905 120.919998 160.305405 131.639999 160.492905 151.509995 END IONS BEGIN IONS TITLE=CCMSLIB00013940090 PEPMASS=150.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-(2,4-Dimethylphenyl)formamide_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(NC=O)C(C)=C1 INCHI=InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) INCHIAUX=JOFDPSBOUCXJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940090 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940090 SCANS=6309 42.033699 550.200012 43.0177 1395.27002 50.015099 489.269989 51.0229 1482.089966 52.917198 916.840027 52.918201 2200.669922 52.9193 1326.790039 53.038502 813.789978 55.934101 16936.160156 63.022999 602.849976 65.038498 1233.969971 67.053902 10198.759766 70.064796 3461.379883 72.936699 629.469971 77.038399 13010.209961 79.049599 266.600006 79.053902 115829.273438 80.049202 1427.319946 81.033401 737.950012 81.069603 5029.040039 88.0755 746.570007 89.039001 469.899994 90.046303 347.5 90.947304 1523.27002 91.053802 53391.890625 93.069702 4560.859863 94.064903 5940.850098 95.0429 321.769989 95.048897 24512.25 95.085297 76980.203125 101.875999 281.019989 103.0467 569.820007 103.054001 64538.808594 105.033203 2259.469971 105.062698 599.440002 105.069702 1357574.875 106.036598 10031.269531 106.065002 86460.242188 106.798897 1356.01001 107.065697 809.450012 107.072701 2641318.25 107.3479 1481.849976 108.0495 796.080017 108.056702 30488.089844 109.064697 3026.5 115.0541 11881.179688 117.057098 479085.90625 120.080704 14384.160156 121.064697 10664.419922 121.088501 13030.019531 122.059601 1937.390015 122.087097 398.559998 122.096298 704198.1875 123.080299 868549.6875 124.075302 386.869995 125.0597 295.970001 130.065094 6365.450195 131.072906 7197.470215 132.080704 824478.4375 132.101196 2395.22998 133.075897 59408.089844 133.086197 377.540009 134.059906 751.820007 135.067795 17281.439453 148.075607 3183.169922 150.054504 23934.0 150.064606 427.5 150.077606 8630.80957 150.0914 616441.4375 157.702606 281.929993 END IONS BEGIN IONS TITLE=CCMSLIB00013940091 PEPMASS=150.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-(2,4-Dimethylphenyl)formamide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(NC=O)C(C)=C1 INCHI=InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) INCHIAUX=JOFDPSBOUCXJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940091 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940091 SCANS=6310 50.014801 134679.953125 51.022598 489042.21875 53.0382 36157.621094 63.022499 63592.878906 65.0382 50142.160156 77.038101 224877.21875 79.053802 361820.65625 80.049004 38110.851562 89.038101 102794.023438 90.045998 46145.660156 91.053802 43578.050781 95.048698 582512.9375 103.053802 116675.351562 105.044296 185436.5625 105.069504 91296.859375 106.064697 1463395.0 107.072502 581616.75 117.0569 65502.308594 147.680206 30065.390625 147.689499 35710.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013940092 PEPMASS=150.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-(2,4-Dimethylphenyl)formamide_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(NC=O)C(C)=C1 INCHI=InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) INCHIAUX=JOFDPSBOUCXJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940092 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940092 SCANS=6311 52.9179 9019.410156 55.934101 21046.009766 67.053802 38261.878906 77.0382 97356.171875 79.053802 502906.3125 81.033096 10384.110352 90.045998 11360.330078 91.053802 74302.9375 93.069504 12701.990234 95.048698 218224.953125 95.085098 79655.6875 103.053802 290836.8125 105.044403 67946.820312 105.069504 1012300.625 106.064796 906733.4375 107.072502 3428283.75 108.056503 100568.390625 117.0569 390167.78125 120.080399 20053.880859 121.0644 17106.660156 121.088203 14505.120117 122.096001 126055.34375 123.080101 196133.9375 132.080399 97193.75 133.075607 19189.210938 150.091003 21293.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013940093 PEPMASS=150.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-(2,4-Dimethylphenyl)formamide_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(NC=O)C(C)=C1 INCHI=InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) INCHIAUX=JOFDPSBOUCXJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940093 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940093 SCANS=6312 51.022598 51005.300781 55.934101 19764.390625 65.0382 31849.759766 67.053802 36446.398438 77.0382 284432.28125 79.053802 603562.0625 80.0616 18608.509766 89.0382 23328.720703 90.045998 70486.6875 91.053802 84387.953125 95.048698 567617.1875 95.085098 21149.109375 103.053802 315182.9375 105.044403 173134.4375 105.069504 293295.3125 106.064697 2549662.25 107.048897 30439.220703 107.072502 1768233.75 108.056503 76974.59375 117.0569 194098.296875 120.080399 20052.189453 123.080101 18564.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013940094 PEPMASS=150.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-(2,4-Dimethylphenyl)formamide_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(NC=O)C(C)=C1 INCHI=InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) INCHIAUX=JOFDPSBOUCXJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940094 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940094 SCANS=6313 51.022598 199622.59375 53.0383 29216.779297 55.934101 19580.039062 65.0382 69732.59375 67.053802 21038.650391 77.0382 427021.03125 79.053802 520807.8125 80.049004 35394.679688 80.0616 18383.460938 89.0382 103281.351562 90.045998 115801.101562 91.053802 76612.789062 95.048698 772263.875 103.053802 162192.359375 105.044403 243474.921875 105.069504 49641.640625 106.064697 3049280.25 107.048698 48079.910156 107.072502 511047.125 108.056503 26720.279297 117.0569 70272.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013940095 PEPMASS=150.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-(2,4-Dimethylphenyl)formamide_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(NC=O)C(C)=C1 INCHI=InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) INCHIAUX=JOFDPSBOUCXJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940095 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940095 SCANS=6314 41.0383 9395.129883 42.0336 12870.580078 50.014801 24443.060547 51.022598 456046.65625 51.025501 18320.419922 51.026798 9988.969727 52.030499 3585.870117 52.917301 3446.909912 52.9184 5705.459961 52.9193 7733.97998 53.013199 2494.030029 53.0382 44592.25 54.033501 9027.230469 55.053902 7962.450195 55.934101 18739.689453 63.022598 25797.259766 64.030403 10143.669922 65.0382 90114.890625 66.045998 18109.539062 67.041298 25438.25 67.053802 10525.429688 68.049202 3196.209961 75.022598 2962.209961 77.038101 494392.03125 78.033401 11563.110352 78.045998 23595.269531 79.053802 497781.90625 79.059097 2752.01001 80.049004 69956.84375 80.061501 8824.639648 81.056999 3687.800049 89.038101 205438.9375 90.045998 82003.882812 91.041199 4977.879883 91.053802 57823.878906 92.049103 10374.709961 93.056999 2388.76001 95.048698 833377.375 96.0439 24486.220703 96.051598 2535.97998 102.045998 8259.980469 103.053802 60615.308594 104.049004 5279.129883 104.061798 2431.23999 105.044296 263980.5 105.056999 5511.660156 105.069504 5591.52002 106.064697 2130130.5 107.048698 41355.671875 107.072502 97061.773438 108.056602 5546.569824 117.0569 17768.470703 120.080399 6908.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013940096 PEPMASS=503.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tau-Fluvalinate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](NC1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 INCHIAUX=INISTDXBRIBGOC-XMMISQBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940096 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940096 SCANS=6315 52.916801 3076.330078 52.917702 9765.870117 52.9189 5725.970215 52.919498 8011.75 52.9202 5325.069824 154.678101 4608.859863 180.080704 20827.019531 181.064499 152209.234375 208.075394 394214.1875 209.078506 5615.759766 295.058289 3321.439941 503.135193 5879.560059 END IONS BEGIN IONS TITLE=CCMSLIB00013940097 PEPMASS=503.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tau-Fluvalinate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](NC1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 INCHIAUX=INISTDXBRIBGOC-XMMISQBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940097 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940097 SCANS=6316 52.916801 3157.860107 52.9174 12309.240234 52.919399 7420.279785 52.919998 7701.919922 154.662094 4123.439941 180.080795 64212.949219 181.064697 372881.09375 182.0681 8169.77002 208.075806 96523.242188 250.061005 7414.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013940098 PEPMASS=503.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tau-Fluvalinate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](NC1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 INCHIAUX=INISTDXBRIBGOC-XMMISQBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940098 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940098 SCANS=6317 52.916901 4194.319824 52.917702 11960.679688 52.918201 6771.589844 52.919399 7563.290039 52.9202 4062.320068 152.062302 5060.660156 153.069901 6365.540039 154.677399 3488.389893 180.080704 77342.820312 181.064697 401501.1875 182.067993 4097.560059 208.075699 35753.140625 250.060593 6606.819824 END IONS BEGIN IONS TITLE=CCMSLIB00013940099 PEPMASS=503.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tau-Fluvalinate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](NC1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 INCHIAUX=INISTDXBRIBGOC-XMMISQBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940099 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940099 SCANS=6318 52.917801 19430.460938 52.919201 9839.610352 52.920101 5268.47998 152.061798 10361.44043 153.069702 31443.949219 154.662201 5537.529785 168.056595 10457.200195 180.080704 73989.28125 181.064697 356656.4375 207.067398 9892.519531 208.075607 18741.800781 250.061401 6736.720215 END IONS BEGIN IONS TITLE=CCMSLIB00013940100 PEPMASS=503.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tau-Fluvalinate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](NC1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 INCHIAUX=INISTDXBRIBGOC-XMMISQBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940100 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940100 SCANS=6319 52.917301 10256.660156 52.918499 15130.669922 52.9198 11880.009766 55.053902 5951.939941 95.048798 7243.080078 152.061798 41802.53125 153.069702 53544.800781 154.678299 4327.629883 168.056793 12325.349609 169.064301 3576.070068 180.080704 42950.179688 181.064606 280126.65625 182.067993 4036.629883 206.060394 3899.97998 207.068207 15124.0 208.075195 4788.640137 END IONS BEGIN IONS TITLE=CCMSLIB00013940101 PEPMASS=503.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tau-Fluvalinate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](NC1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 INCHIAUX=INISTDXBRIBGOC-XMMISQBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940101 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940101 SCANS=6320 52.917 7799.189941 52.9184 12245.040039 52.919701 9832.339844 77.0382 5140.02002 95.048698 10542.339844 152.061798 94560.40625 153.069504 38615.429688 155.048096 4334.799805 168.056702 12275.759766 169.064407 11868.900391 180.080795 18448.609375 181.064606 182504.078125 206.060303 10893.219727 207.067307 6792.279785 END IONS BEGIN IONS TITLE=CCMSLIB00013940102 PEPMASS=503.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tau-Fluvalinate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)[C@@H](NC1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1 INCHI=InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 INCHIAUX=INISTDXBRIBGOC-XMMISQBUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940102 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940102 SCANS=6321 95.048798 7075.089844 147.6642 15312.719727 147.673904 25691.210938 147.682999 31541.009766 147.687103 18311.460938 147.695496 32817.0 147.705307 22845.210938 152.061798 73134.453125 153.069702 28810.619141 168.057205 10156.610352 180.080704 65309.078125 181.064606 366895.84375 206.060104 8768.259766 207.067902 8889.040039 208.075607 27786.630859 250.060898 9021.280273 402.075195 14130.849609 457.131104 7727.720215 END IONS BEGIN IONS TITLE=CCMSLIB00013940103 PEPMASS=252.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furmecyclox_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C1CCCCC1)C(=O)C1=C(C)OC(C)=C1 INCHI=InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 INCHIAUX=QTDRLOKFLJJHTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940103 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940103 SCANS=6322 43.018101 21858.970703 52.9174 15392.150391 52.918499 12393.879883 55.054001 128454.132812 67.054001 41505.671875 83.085297 1005172.75 94.064796 24109.539062 95.048897 123142.6875 97.064499 184107.1875 98.096298 11889.339844 98.983803 51899.75 110.059799 826646.625 111.0438 54144.578125 120.044197 20509.349609 123.0438 717290.4375 138.054703 858026.875 139.062607 78635.546875 142.085907 22696.009766 145.101196 15984.709961 163.111603 30451.449219 170.080994 7082029.0 178.122299 28121.279297 205.122192 51938.160156 220.133606 14064.429688 252.159393 1954807.625 END IONS BEGIN IONS TITLE=CCMSLIB00013940104 PEPMASS=252.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furmecyclox_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C1CCCCC1)C(=O)C1=C(C)OC(C)=C1 INCHI=InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 INCHIAUX=QTDRLOKFLJJHTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940104 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940104 SCANS=6323 41.038399 13946.650391 42.0336 2900.040039 43.0177 56501.210938 52.9174 3501.23999 52.918598 3006.76001 52.919701 3890.77002 53.0383 6295.819824 55.053902 554096.5 55.057201 18459.050781 55.058701 10286.0 59.048901 2914.649902 65.0383 10631.179688 67.053902 207984.84375 68.049202 21432.800781 69.033096 34593.320312 69.069603 2513.560059 70.028503 5220.759766 77.0383 7807.709961 79.0541 3114.51001 81.033203 6823.0 81.069603 9301.019531 82.064796 18574.689453 83.049103 2209.649902 83.085197 1069044.625 92.049202 7338.450195 93.057098 4462.689941 94.041 11777.25 94.064796 56690.019531 95.048798 249793.0 96.044098 17274.769531 96.080498 3791.459961 97.028198 22167.650391 97.064499 489747.59375 98.096298 4471.740234 98.983704 60075.210938 105.044502 3899.399902 109.064598 2914.129883 109.7752 2898.399902 110.059799 2727001.25 110.346001 2930.110107 111.0438 80534.976562 112.051598 4385.350098 120.044197 66158.351562 121.052101 22393.480469 122.036102 124718.328125 123.0438 641487.375 125.059402 8381.360352 127.075203 12444.919922 128.070404 8157.310059 133.100906 3140.600098 135.116898 4280.379883 136.039398 4459.779785 137.059494 5299.47998 138.054794 383095.75 139.062698 354184.3125 142.086105 16261.629883 145.101105 11549.780273 161.096298 3205.929932 163.111694 23920.349609 170.081207 1459116.125 178.122696 11683.660156 187.111496 3757.620117 205.122498 11365.919922 252.160202 10641.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013940105 PEPMASS=252.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furmecyclox_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C1CCCCC1)C(=O)C1=C(C)OC(C)=C1 INCHI=InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 INCHIAUX=QTDRLOKFLJJHTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940105 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940105 SCANS=6324 41.0383 34079.921875 43.017601 251215.953125 53.0383 21850.419922 55.053902 1087065.0 55.057201 37251.601562 55.058601 26668.320312 65.0382 35557.191406 67.053802 254679.375 68.049103 138119.453125 69.033096 31399.689453 81.033096 36895.730469 82.064697 43917.128906 83.085098 596674.125 92.049103 29307.150391 94.040901 123887.070312 94.064697 26178.529297 95.048698 131531.203125 97.0644 366459.90625 98.983704 59341.601562 110.059601 2769625.75 111.043602 51146.269531 120.043999 52483.210938 121.051804 28952.980469 122.035797 381820.5 123.043602 558140.375 138.054596 65912.023438 139.062393 221048.15625 170.080795 88537.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013940106 PEPMASS=252.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furmecyclox_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C1CCCCC1)C(=O)C1=C(C)OC(C)=C1 INCHI=InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 INCHIAUX=QTDRLOKFLJJHTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940106 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940106 SCANS=6325 41.0383 67953.75 43.017601 576663.25 43.019798 30079.119141 53.0383 49980.871094 55.053902 1339666.625 55.057201 47965.75 55.058601 32474.550781 65.0382 70873.257812 67.053802 179414.6875 68.049103 282895.71875 70.028397 22331.519531 79.053802 21516.359375 81.033096 63591.980469 82.064697 41805.351562 83.085098 235585.765625 92.049004 51503.589844 94.040901 323622.0 95.048698 77405.039062 97.0644 180517.109375 98.983704 57030.449219 110.059601 1415615.5 111.043602 26136.759766 120.043999 32765.910156 122.035797 262463.53125 123.043602 442022.1875 139.062393 42081.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013940107 PEPMASS=252.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furmecyclox_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C1CCCCC1)C(=O)C1=C(C)OC(C)=C1 INCHI=InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 INCHIAUX=QTDRLOKFLJJHTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940107 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940107 SCANS=6326 41.0383 105256.609375 42.0336 27965.769531 43.017601 812042.875 43.019798 35400.730469 43.020802 19625.390625 51.022701 10899.94043 52.917702 12686.629883 53.0383 83121.59375 55.053902 1231908.5 55.057201 34598.421875 55.058601 25540.220703 65.0382 86682.90625 66.046097 10209.209961 67.041298 26675.810547 67.053902 97211.273438 68.049103 286415.03125 69.069603 9045.349609 70.028397 16117.379883 79.053902 19798.330078 81.033096 72081.570312 82.064796 22338.210938 83.085197 70600.5625 92.049103 45624.910156 94.041 295753.625 95.048798 61734.871094 96.043999 14296.049805 97.0644 63489.261719 98.983704 52333.320312 110.0597 479747.875 111.043701 10913.740234 120.044098 24710.880859 121.051804 8716.509766 122.035896 71553.46875 123.043701 292529.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013940108 PEPMASS=252.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Furmecyclox_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C1CCCCC1)C(=O)C1=C(C)OC(C)=C1 INCHI=InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 INCHIAUX=QTDRLOKFLJJHTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940108 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940108 SCANS=6327 41.0383 136232.890625 42.0336 38853.980469 43.017601 969496.125 43.019798 50107.878906 43.020802 26110.609375 44.012798 6756.089844 46.0285 5762.850098 51.022598 19985.910156 52.9189 17807.300781 53.0382 119909.578125 55.017502 7449.790039 55.053902 1044466.8125 55.057201 36799.921875 55.058601 23125.339844 65.0382 83191.140625 66.045998 12473.929688 67.041298 29772.580078 67.053802 54767.398438 68.049103 225976.1875 70.028297 10724.650391 77.0382 8438.860352 78.033501 7308.640137 79.017403 10884.200195 79.053802 13331.950195 81.033096 62856.21875 82.064697 9016.900391 83.085098 22241.259766 91.053802 9382.240234 92.049103 26406.820312 94.040901 152604.734375 95.048698 55231.710938 96.043999 10832.629883 97.0644 19187.169922 98.983704 48432.980469 110.059601 129047.15625 120.043999 18393.099609 122.035797 12269.599609 123.043602 154030.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013940109 PEPMASS=252.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Furmecyclox_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CON(C1CCCCC1)C(=O)C1=C(C)OC(C)=C1 INCHI=InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 INCHIAUX=QTDRLOKFLJJHTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940109 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940109 SCANS=6328 51.022598 18593.320312 53.0383 78373.210938 55.053902 875687.1875 55.057201 29738.259766 55.058601 17103.570312 65.0382 59181.03125 67.041298 18988.439453 67.053802 103680.242188 68.049103 178071.46875 81.033096 46225.828125 82.064697 21649.720703 83.085098 153637.0625 92.049004 29767.970703 94.040901 164205.65625 95.048698 66094.0625 97.0644 110279.242188 98.983704 43670.25 110.059601 901285.75 111.043602 16883.480469 120.043999 24469.230469 122.035797 150415.484375 123.043602 271281.625 139.062393 39192.25 147.670898 16863.580078 147.679199 22287.949219 147.689407 39063.0 147.700302 23484.859375 147.710007 14200.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013940110 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprocarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=C(C=CC=C1)C(C)C INCHI=InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=QBSJMKIUCUGGNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940110 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940110 SCANS=6329 41.038399 318.440002 43.054298 339.359985 45.033199 140.759995 52.916901 259.309998 52.917599 6340.700195 52.918499 6978.990234 52.9193 5527.899902 52.919998 1905.319946 58.0648 4618.879883 59.048901 450.429993 76.038902 41504.539062 76.043198 228.630005 77.038597 164.009995 87.0438 64.800003 91.053802 40701.070312 91.059402 113.010002 94.820999 228.490005 95.048897 194276.65625 95.277802 166.619995 98.0597 11731.69043 104.049004 67.019997 105.026703 1258.349976 105.032997 93916.007812 105.044998 65.589996 105.056999 64.610001 106.064903 73.529999 109.064598 59.860001 118.064796 197.410004 119.036201 147.440002 119.048698 891.380005 126.054497 59.110001 132.044296 73.639999 133.052002 597.469971 134.059799 616.380005 135.043701 21878.710938 137.095993 48683.238281 148.075394 66.209999 149.046906 1306.040039 152.070602 19971.439453 160.050095 93.629997 162.054901 1768.810059 163.062607 4999.669922 164.070496 1245.660034 166.085907 1540.680054 176.151093 278.859985 179.057098 90.25 179.106293 327.209991 194.081406 19323.910156 194.099106 2666.560059 194.117203 175414.40625 194.134995 314.480011 194.151199 345.700012 194.161301 445.570007 END IONS BEGIN IONS TITLE=CCMSLIB00013940111 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprocarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=C(C=CC=C1)C(C)C INCHI=InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=QBSJMKIUCUGGNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940111 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940111 SCANS=6330 41.0383 5698.830078 41.040401 174.889999 41.142799 21.469999 41.144798 19.32 41.1581 20.0 41.1646 26.969999 41.1987 20.370001 41.583599 20.02 41.653599 19.43 41.6758 20.219999 41.807899 19.790001 43.017502 41.029999 43.053902 10175.049805 43.056198 391.570007 43.057201 166.339996 44.522099 20.57 44.802101 20.43 45.033199 114.57 45.983799 20.57 46.114601 20.09 46.215099 27.92 46.524101 19.59 46.570702 27.469999 47.388802 26.870001 48.519501 21.43 48.979698 20.25 49.6031 19.92 49.604698 19.459999 49.726898 20.01 50.334499 27.139999 50.9123 19.700001 51.0229 54.599998 51.819599 19.67 51.848301 20.049999 52.9161 154.289993 52.917099 982.080017 52.917801 1430.699951 52.918598 1927.800049 52.919498 1702.349976 52.920502 407.75 52.921799 20.809999 52.922798 36.73 55.263901 21.43 56.533798 20.299999 57.164001 27.4 57.360699 20.27 57.775902 21.84 58.013401 20.389999 58.0284 341.420013 58.0648 24313.619141 58.067902 81.989998 58.677799 23.02 59.048901 202.009995 59.681499 20.1 60.4496 20.299999 60.836498 21.34 61.810699 20.51 61.851398 22.209999 61.9916 19.700001 62.219799 19.780001 64.6437 20.040001 64.662201 19.559999 64.955101 19.620001 65.9347 19.57 67.053902 42.490002 67.304298 19.9 67.976601 19.780001 68.023598 29.459999 69.033096 41.16 69.069901 20.01 70.030197 20.77 70.064201 31.860001 70.953201 21.860001 71.256302 21.780001 71.508102 19.950001 72.238403 22.42 72.3983 19.370001 72.651901 21.4 73.404297 23.41 73.603897 19.68 73.833801 20.76 73.942802 21.58 74.028603 19.879999 74.322098 19.469999 76.039001 13706.530273 76.133598 20.08 76.231003 19.41 76.437103 20.309999 77.0382 1732.72998 77.048897 19.42 77.864799 19.700001 79.054001 36.470001 80.049301 20.120001 80.873497 27.25 80.896599 20.83 80.994499 19.74 83.650497 28.49 83.974098 29.25 84.080498 21.84 85.482803 19.5 87.0439 30.459999 87.072197 20.67 87.734901 21.51 89.1222 19.309999 90.006302 19.549999 91.048698 42.029999 91.053703 62339.511719 91.059601 62.740002 91.876099 19.639999 92.301498 19.99 93.076797 27.290001 93.197601 20.66 93.246002 20.9 93.478996 22.040001 94.040802 76.870003 94.819397 155.919998 95.0429 46.84 95.048698 192899.4375 95.054802 21.51 95.279198 171.770004 95.829903 19.540001 95.994202 30.41 96.052101 49.220001 96.088402 31.469999 96.3591 24.24 98.0597 11703.919922 98.427299 19.85 98.679703 19.860001 98.788002 20.9 99.123802 20.0 99.129402 29.83 100.558098 20.549999 100.692596 19.809999 100.838997 21.07 101.039001 20.049999 102.019302 21.41 103.042297 20.83 103.485397 20.719999 103.550102 19.75 104.016701 19.629999 104.0271 20.129999 104.049103 362.149994 105.026604 804.98999 105.032997 86940.007812 105.041 123.919998 105.044403 1365.579956 105.0569 1308.319946 106.064796 217.990005 106.072998 20.860001 107.048798 7633.180176 107.072601 80.610001 107.285202 19.42 108.0438 91.059998 108.439003 19.48 109.0644 34.279999 110.0597 38.759998 110.500603 20.24 111.969902 22.139999 112.5737 21.040001 113.062103 21.35 113.654099 28.610001 114.114304 21.549999 114.428001 19.68 115.884102 23.629999 116.455101 19.75 116.700203 28.43 116.716904 22.360001 118.064796 158.449997 118.838097 19.940001 119.036201 481.359985 119.048897 350.309998 120.044098 515.73999 120.0802 43.950001 120.332001 21.52 121.064499 189.610001 122.569 20.139999 123.044403 21.24 123.067497 159.410004 124.622498 19.440001 125.190903 19.969999 125.4674 20.49 126.824402 19.34 127.240799 20.16 127.251404 19.85 129.666397 20.530001 130.029205 40.200001 130.336807 21.74 130.669098 19.309999 131.6427 19.75 131.912094 19.610001 132.044205 241.289993 132.453003 21.57 133.051895 2215.919922 133.987 19.709999 134.022903 38.75 134.059799 384.809998 134.138397 26.870001 135.019501 21.9 135.033401 1067.630005 135.043594 126871.492188 135.055099 40.299999 135.067703 62.560001 136.075806 29.719999 136.158203 19.93 136.930893 20.799999 136.946304 21.129999 137.095703 1753.130005 137.347595 20.0 139.395294 20.379999 139.615005 20.42 139.878799 20.08 140.217896 30.09 141.782806 19.91 142.947006 19.99 143.226105 20.83 143.405701 29.860001 146.370102 31.620001 147.078201 19.309999 147.925201 20.280001 148.0392 82.720001 148.802704 21.040001 149.046906 1484.359985 149.059296 39.619999 150.752304 22.17 151.653397 20.190001 152.070297 539.400024 153.989594 20.32 154.662903 31.99 154.677902 29.219999 156.267899 20.780001 158.670105 19.65 159.959595 20.389999 160.050003 267.070007 161.053299 90.720001 162.039505 21.92 162.055099 1419.660034 163.062607 1919.52002 163.0784 20.18 163.755402 19.440001 164.070297 61.060001 166.084396 19.530001 167.301193 20.469999 169.615601 22.379999 171.628693 19.610001 173.016205 20.940001 173.635498 19.299999 174.390503 29.959999 175.783096 28.91 176.151703 37.580002 176.383301 20.889999 176.615799 20.059999 178.261307 22.309999 178.626999 21.389999 179.058502 29.25 179.106293 1755.420044 181.375397 22.17 181.914597 30.42 181.935394 22.940001 184.972 20.129999 185.552795 20.940001 186.996399 20.57 189.758102 20.35 190.135101 21.280001 190.419495 21.469999 192.130798 20.469999 192.940002 19.43 193.406006 20.690001 193.695007 19.66 194.081497 122.57 194.099792 31.129999 194.117294 25446.980469 194.521606 30.0 194.711594 20.809999 195.658798 20.59 195.745895 22.24 195.865799 23.67 197.333099 39.689999 200.072998 27.0 200.4776 20.709999 200.776993 19.49 200.961395 20.08 201.543198 20.07 202.1091 20.49 202.308594 45.919998 END IONS BEGIN IONS TITLE=CCMSLIB00013940112 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Isoprocarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=C(C=CC=C1)C(C)C INCHI=InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=QBSJMKIUCUGGNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940112 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940112 SCANS=6331 41.0383 5988.439941 43.053902 3307.649902 50.014801 4221.529785 51.022598 43486.808594 51.025398 661.77002 55.017502 633.450012 58.0284 1713.150024 58.0648 5975.060059 63.022598 720.01001 65.0382 16927.449219 67.053802 1567.280029 77.0382 24785.910156 79.053902 1833.52002 91.053703 41890.980469 94.040901 301.809998 95.048698 117649.078125 105.033096 3329.340088 105.044296 26695.169922 107.048698 50112.640625 135.043701 8328.269531 147.663498 7223.970215 147.669098 14181.139648 147.676895 21734.740234 147.685104 32439.669922 147.692505 28126.0 147.701508 22571.349609 147.709595 12122.230469 147.715897 1095.369995 END IONS BEGIN IONS TITLE=CCMSLIB00013940113 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprocarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=C(C=CC=C1)C(C)C INCHI=InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=QBSJMKIUCUGGNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940113 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940113 SCANS=6332 41.0383 7550.330078 41.040401 264.48999 41.041302 72.209999 42.036201 18.950001 42.117599 19.4 42.359901 18.9 42.508301 19.200001 43.017601 118.709999 43.053902 10378.740234 43.056198 364.029999 43.057098 202.630005 43.250198 22.370001 44.022701 19.620001 44.1096 19.469999 44.4949 28.17 44.662899 18.93 45.033199 107.040001 45.194801 20.43 45.653 18.93 47.366402 19.190001 47.512402 19.040001 48.166 20.309999 48.404999 19.24 48.925598 27.02 49.3526 19.17 49.878502 20.299999 50.902901 20.559999 51.022701 243.679993 51.130901 19.620001 51.3269 19.379999 51.745098 27.16 52.098999 19.83 52.120899 27.93 52.794701 19.459999 52.917 125.169998 52.917702 7920.97998 52.9188 8609.990234 52.919601 4143.240234 52.920399 281.98999 52.976898 30.129999 53.013199 28.030001 53.038399 21.27 53.2925 31.07 54.657101 19.120001 55.017601 28.93 55.2654 28.040001 56.997799 19.9 57.780399 19.59 57.924198 19.709999 58.0284 1311.300049 58.035599 19.6 58.0648 17490.869141 58.067699 30.450001 58.528099 19.309999 58.962502 19.790001 59.048801 31.33 59.072399 55.150002 59.624802 19.120001 59.9403 19.1 60.6754 20.41 61.216 31.540001 61.287399 18.98 61.9174 19.75 61.9249 19.33 63.246799 19.700001 64.241096 20.23 64.577698 19.459999 65.004799 19.780001 65.0383 224.75 65.179298 19.440001 66.829903 20.139999 67.053802 832.630005 67.315102 20.24 67.349899 19.309999 68.0569 23.6 68.664299 20.200001 69.033203 138.839996 69.156502 20.950001 69.320801 20.82 70.064796 489.100006 70.3992 19.120001 70.694603 19.27 70.962303 18.84 71.339401 18.85 71.580299 19.65 72.347198 19.959999 72.903 19.6 73.629303 20.6 74.032997 20.120001 74.2836 19.27 74.374001 18.84 74.596397 20.02 74.640503 20.360001 74.661499 19.52 74.7192 19.92 74.8713 19.450001 74.989799 22.17 75.294701 19.5 76.020699 28.42 76.039001 370.119995 76.501701 18.93 77.0382 13430.679688 77.0429 30.0 77.046097 34.5 77.350601 19.23 77.469299 20.309999 77.582397 20.549999 78.045998 83.730003 78.829498 19.93 79.053902 249.009995 79.815804 20.27 80.049202 83.730003 80.064697 20.559999 80.111 21.889999 80.823997 19.690001 81.032898 70.290001 81.647598 20.450001 81.962196 20.92 83.013397 19.17 83.959099 28.52 84.5765 19.209999 87.549202 29.860001 87.785599 19.290001 88.367302 19.459999 88.6353 19.059999 89.265701 19.629999 89.302399 19.110001 89.887604 19.65 89.943901 21.129999 90.262299 21.860001 90.303101 20.26 90.887703 20.780001 91.040901 65.489998 91.049004 176.139999 91.053703 75489.773438 91.060097 75.379997 91.197899 20.459999 91.314598 20.690001 91.796303 20.809999 91.9002 20.809999 92.049103 41.369999 92.929604 21.190001 93.069504 19.549999 93.411797 19.530001 94.041397 79.760002 94.819901 195.449997 95.0429 66.010002 95.048698 188366.375 95.054703 59.259998 95.085098 23.32 95.158897 19.799999 95.278603 209.050003 95.5224 21.540001 95.535103 19.32 95.978699 19.67 96.052101 55.43 96.089302 32.810001 97.140602 20.02 97.2061 30.959999 97.210701 19.4 98.0597 2113.169922 98.944504 18.969999 99.937302 20.25 100.306503 20.75 100.398903 19.68 100.635002 19.040001 101.356697 28.58 101.966301 18.959999 102.302803 26.59 102.992699 19.76 104.049103 1453.900024 104.056999 29.52 104.732597 20.41 104.899002 20.23 104.918602 19.049999 105.026604 19.09 105.032997 52551.328125 105.040703 989.099976 105.044403 11403.620117 105.0569 1887.719971 105.284103 19.620001 106.024101 29.190001 106.028503 59.610001 106.064796 373.200012 107.042 341.390015 107.048698 73766.140625 107.056099 78.379997 107.072502 59.580002 107.281303 20.690001 108.043602 40.5 108.841599 19.719999 109.064201 22.459999 109.210297 19.52 110.0597 123.550003 110.124298 18.940001 110.469299 19.290001 110.7201 19.559999 110.943802 20.219999 111.975197 19.85 113.355202 20.370001 114.0709 19.82 114.4711 19.530001 114.9132 19.33 115.472397 20.379999 117.0569 28.51 117.6903 19.639999 118.064796 168.809998 118.751701 19.559999 119.036201 571.409973 119.049004 69.32 119.427902 19.92 120.043999 1179.810059 120.0812 20.969999 120.537903 19.83 120.837402 20.02 121.064499 292.470001 121.990402 19.02 122.597298 19.68 123.067497 120.290001 123.433296 20.049999 123.6623 19.16 124.101997 19.23 124.537598 20.51 125.858002 20.51 126.301102 19.57 126.714104 20.98 127.642899 20.040001 128.657303 19.309999 128.770996 20.440001 129.891495 29.08 130.028503 91.470001 130.039307 19.18 131.0215 19.76 132.044098 516.809998 132.114304 28.610001 132.494995 20.27 132.682999 19.1 133.051895 677.619995 133.974304 26.75 134.0233 183.350006 134.059799 246.259995 134.362305 20.559999 135.0336 563.26001 135.043594 97358.203125 135.054504 37.150002 135.766403 20.030001 137.716995 19.780001 138.387497 22.379999 140.484299 30.440001 140.863693 19.889999 143.271301 19.99 143.424805 20.17 143.931595 20.549999 144.963501 22.030001 145.097595 20.540001 145.721603 28.74 146.269806 20.23 146.852295 19.309999 147.926895 18.84 147.934402 28.610001 148.039093 173.679993 148.048798 20.41 148.076401 20.25 148.2276 20.08 148.953201 19.58 149.046799 538.619995 149.947403 22.049999 150.549301 20.360001 150.651703 19.08 151.385193 21.559999 152.070297 20.01 154.070404 20.73 154.662704 52.82 154.6763 22.91 155.161896 19.34 155.190308 19.48 158.452194 20.76 160.050095 174.169998 160.5625 19.91 160.648193 21.23 161.053299 75.0 162.055099 1153.349976 163.0625 187.25 163.190704 28.549999 164.517395 20.389999 164.5392 20.030001 165.003799 19.16 165.699295 20.629999 166.257004 20.48 166.393295 19.41 166.808899 19.719999 168.251999 21.27 168.781799 19.43 169.555206 20.91 169.580994 21.219999 169.722702 20.5 170.450897 21.43 170.673203 20.049999 171.079498 20.42 171.973297 21.76 172.160294 19.92 172.347198 21.059999 175.241302 21.32 176.214005 19.07 176.796799 30.16 177.220001 21.030001 177.867905 20.76 178.837906 20.889999 179.106903 21.82 180.026505 29.92 180.263107 19.4 180.835007 19.34 182.663406 21.719999 183.785904 32.790001 184.710693 19.450001 185.780594 19.139999 186.063904 19.82 187.590195 19.629999 187.975494 19.09 188.149506 22.6 189.065201 19.110001 189.296295 21.91 191.9814 30.6 192.006805 19.209999 192.948807 19.540001 193.964798 20.379999 194.224197 20.129999 194.593201 19.75 196.667404 20.059999 196.860107 21.07 197.660507 20.950001 197.886093 19.559999 199.934799 32.470001 200.005997 19.6 200.406006 20.24 200.679092 19.219999 202.669098 19.360001 203.129105 22.110001 204.248199 20.99 END IONS BEGIN IONS TITLE=CCMSLIB00013940114 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprocarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=C(C=CC=C1)C(C)C INCHI=InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=QBSJMKIUCUGGNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940114 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940114 SCANS=6333 40.626301 18.200001 41.029499 27.58 41.0383 8170.649902 41.040401 267.5 41.041302 123.709999 41.461601 18.309999 41.7981 19.459999 42.062302 18.459999 42.486599 20.34 42.528198 19.85 42.6045 19.16 42.699799 18.110001 42.731998 18.629999 42.919102 19.09 43.017601 148.929993 43.053902 7481.459961 43.056198 258.230011 43.057201 61.700001 43.111 18.43 43.544102 25.4 44.2234 19.620001 44.2803 19.450001 44.352501 19.33 44.494301 18.370001 45.033199 109.349998 45.083099 18.0 45.279099 19.07 45.2826 18.77 46.382702 18.73 46.676498 27.040001 47.144001 19.129999 47.412102 20.93 47.429001 19.6 47.537102 19.66 47.559799 18.16 47.590099 19.709999 47.638901 18.73 47.6464 18.48 47.661301 18.52 47.994499 18.790001 48.200001 18.469999 48.298302 19.719999 48.435699 18.68 48.771301 19.18 49.008701 21.01 49.029701 19.200001 49.217201 18.709999 49.271801 19.790001 49.327301 19.639999 49.333401 19.700001 49.369701 20.77 49.491001 18.809999 49.510201 18.809999 50.0149 65.93 50.7444 19.360001 51.022598 1739.26001 51.5009 19.389999 51.525101 19.040001 52.332699 19.33 52.453201 21.91 52.5019 18.700001 52.895802 19.93 52.902599 19.879999 52.917 23.299999 52.917599 7583.600098 52.918701 8339.200195 52.919601 4584.910156 52.9203 350.26001 53.010799 18.01 53.013199 97.489998 53.0383 134.429993 53.452599 18.690001 53.489498 18.940001 53.6436 18.25 53.8456 18.299999 54.663898 18.370001 55.017502 275.839996 55.053902 29.370001 55.0634 19.549999 55.835602 20.299999 55.913101 19.49 56.009998 18.959999 56.140701 20.469999 56.242599 18.34 56.310799 19.110001 56.996601 18.190001 57.687 18.139999 57.759399 18.6 57.8615 20.200001 58.0135 18.200001 58.0284 2226.919922 58.031898 21.129999 58.0648 13929.080078 58.5121 18.540001 58.911098 18.309999 59.007999 19.860001 59.179001 20.889999 60.125999 18.959999 61.0938 29.52 61.103901 18.93 61.117199 19.83 61.151798 18.629999 61.588501 19.85 61.9184 18.58 61.983799 18.93 62.711399 19.110001 62.858101 18.030001 65.0382 2492.0 65.262398 20.33 65.530197 18.049999 65.699402 20.18 65.728401 19.92 65.734398 21.790001 65.963799 18.9 66.045998 40.0 66.225197 18.24 66.394997 20.16 66.964401 26.74 67.053802 2418.669922 67.8265 19.33 68.026001 18.68 68.057503 34.799999 68.271103 20.9 68.417297 18.92 68.689697 18.389999 69.033096 165.160004 69.041298 18.42 69.754501 21.280001 69.8013 19.540001 69.9608 19.209999 70.064796 337.470001 70.306297 18.559999 70.825699 19.84 70.884697 19.15 71.070999 20.0 71.4347 18.969999 72.913597 18.18 72.965401 18.68 73.631897 19.559999 73.7416 22.25 74.307701 18.889999 74.687599 18.129999 74.842201 38.380001 75.368599 31.15 75.698898 19.1 75.762802 19.02 75.816002 18.98 76.025299 30.52 76.819603 20.17 76.964302 19.18 77.034203 19.85 77.0382 37183.359375 77.043503 48.630001 77.425003 18.93 77.549301 19.620001 77.888199 18.110001 78.033501 45.240002 78.045998 241.710007 78.330399 20.32 78.915199 19.610001 78.968903 19.049999 79.053902 6136.970215 79.3022 20.059999 79.799004 19.370001 80.0382 19.24 80.048897 135.199997 80.057098 27.76 80.617798 18.25 80.743698 18.65 81.189102 18.030001 81.4935 18.389999 81.782997 18.030001 82.008598 18.91 82.260399 18.030001 82.459999 18.32 82.478104 19.43 82.505699 18.540001 82.790901 20.4 83.510803 28.129999 83.761803 18.059999 83.935997 19.41 84.598801 18.24 85.060402 18.07 85.938904 20.870001 86.082703 29.360001 86.255302 19.0 86.9655 19.120001 87.007004 19.299999 87.286102 20.0 87.985298 20.049999 88.059402 18.700001 88.4067 18.84 88.425797 20.879999 88.889503 20.309999 89.037804 55.310001 90.231003 19.219999 90.5802 18.9 91.005302 28.82 91.041199 233.729996 91.049004 299.119995 91.053703 81069.148438 91.098503 18.52 92.025101 21.309999 92.048897 207.139999 92.056999 26.860001 92.7575 19.540001 92.9645 18.190001 93.033501 30.33 93.056198 21.110001 93.069702 30.389999 93.503502 18.51 93.648201 21.790001 93.703201 18.35 93.999001 19.450001 94.041 236.949997 94.152298 18.950001 94.545601 20.01 94.819702 191.470001 95.043198 153.970001 95.048698 179536.953125 95.054901 147.899994 95.278603 205.440002 95.722397 18.969999 95.946899 18.059999 96.0438 32.43 96.0522 45.470001 96.214401 19.950001 96.823997 20.93 97.073097 18.719999 97.4664 20.75 97.555397 18.93 97.774696 20.530001 98.059502 19.440001 98.279602 18.67 98.567101 19.16 98.8442 28.530001 98.973198 18.950001 99.751801 19.559999 99.852997 18.75 100.403198 19.58 100.410896 19.809999 102.189903 19.42 102.402496 20.959999 102.620102 20.42 103.0186 20.219999 103.345001 31.370001 103.416496 19.35 104.049004 2313.26001 104.126503 19.530001 105.033096 17871.839844 105.044403 31727.199219 105.052498 49.869999 105.056801 763.73999 105.3423 19.09 105.951302 17.99 106.028297 253.779999 106.041702 71.279999 106.064598 281.5 106.073601 32.25 106.354797 20.48 106.783798 19.52 106.980904 18.92 107.042 1702.329956 107.048698 120434.539062 107.056503 34.5 107.658401 18.860001 108.005798 19.35 108.044403 35.349998 108.392899 19.0 108.567101 19.15 110.031799 18.379999 110.059601 78.050003 110.094597 18.469999 110.533897 19.059999 111.044296 18.43 111.057198 20.18 112.148003 21.91 112.3909 20.1 112.648697 18.110001 112.911903 20.129999 113.134003 18.75 113.777 19.09 114.013901 20.889999 114.4216 18.469999 114.716103 19.360001 115.007301 18.52 115.267303 28.85 115.546204 18.84 115.983398 18.99 116.382103 21.110001 116.483803 18.780001 117.057098 20.889999 117.526901 20.309999 118.003304 19.02 118.064697 141.330002 118.624496 19.610001 118.699898 18.639999 119.036102 408.160004 119.060097 20.530001 120.0439 948.5 120.080002 20.309999 120.141899 19.41 120.652901 26.0 120.784203 21.09 121.064301 175.289993 121.241798 18.549999 121.811096 19.299999 122.335503 30.82 122.7211 19.42 122.9151 18.75 123.3339 20.940001 123.899696 18.940001 125.117798 20.67 125.247498 19.84 125.619102 22.65 126.108398 18.57 126.767097 20.040001 128.565201 31.35 128.631897 18.41 128.692093 20.26 128.771805 19.959999 130.028198 196.679993 130.039093 44.950001 131.086807 20.91 131.164993 19.959999 132.0439 557.219971 132.055099 94.669998 132.324493 20.09 132.351501 20.530001 132.424194 19.809999 133.051697 70.43 133.214096 18.690001 133.439407 19.32 133.504501 18.040001 133.842896 18.719999 134.023193 193.970001 134.059998 123.889999 135.043701 26508.859375 135.054398 42.939999 135.5495 19.690001 136.0065 18.68 137.035797 20.870001 137.046799 19.4 137.194794 20.4 138.052994 18.940001 138.306702 19.280001 138.807999 18.43 139.335495 19.780001 139.623901 20.379999 139.731293 19.799999 140.688705 19.08 141.532501 20.65 142.046494 19.389999 143.239502 19.129999 144.285095 20.67 144.353806 20.42 144.401993 29.5 146.022507 24.719999 146.759293 18.889999 147.637604 18.969999 147.820602 19.049999 148.038803 86.220001 148.1548 19.719999 148.526306 21.120001 149.046799 84.949997 149.623093 21.959999 149.883606 32.450001 149.950302 18.450001 150.350204 18.65 152.047607 19.33 153.8181 21.190001 154.374496 19.809999 154.656799 18.790001 154.6772 64.279999 155.903305 20.219999 156.310806 21.08 156.801193 21.129999 157.840195 18.73 158.527802 19.709999 159.500198 19.77 160.049896 68.489998 160.203903 22.83 161.026505 21.51 161.242493 19.209999 161.488297 20.969999 161.662994 19.530001 162.054901 507.23999 162.454407 21.08 162.498398 20.41 162.764801 22.120001 162.806 18.51 162.854904 19.67 162.956299 19.15 163.232895 19.049999 163.532303 20.08 164.193497 19.02 164.434204 30.139999 165.662094 20.18 166.241592 33.970001 167.648102 19.99 167.830093 20.4 169.677399 20.450001 169.993103 20.719999 171.914093 18.25 172.256805 18.469999 172.403305 21.16 172.608093 21.200001 172.929001 21.25 174.330307 20.620001 174.6521 28.67 177.228394 19.450001 177.464096 23.07 177.917801 19.219999 178.108307 21.09 178.631104 20.93 179.663605 23.57 179.942093 20.620001 181.534897 20.030001 182.959 22.82 183.4888 18.690001 184.8452 19.290001 185.136703 18.25 185.462906 20.290001 185.893906 20.110001 186.217194 19.67 186.789307 18.57 187.522598 21.32 187.625702 19.33 189.748795 19.74 190.589401 19.24 191.300507 19.17 191.410995 20.4 191.740097 19.610001 193.957306 21.969999 194.133896 23.540001 194.207703 18.6 195.582306 19.59 196.960297 20.98 197.165604 20.35 198.064499 19.780001 198.669098 18.33 198.783798 28.58 199.025803 19.620001 201.076706 19.309999 201.965805 29.950001 202.475998 19.629999 203.290207 20.040001 END IONS BEGIN IONS TITLE=CCMSLIB00013940115 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprocarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=C(C=CC=C1)C(C)C INCHI=InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=QBSJMKIUCUGGNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940115 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940115 SCANS=6334 41.0383 8264.269531 41.040401 335.5 41.041302 119.910004 43.017601 141.050003 43.053902 4466.47998 50.014801 265.75 51.022598 11949.419922 51.025501 137.25 52.917702 9180.900391 52.9189 8593.379883 52.9198 2796.030029 53.0131 167.779999 53.0383 242.529999 55.017502 724.950012 58.0284 2846.939941 58.0648 10529.099609 65.0382 19775.609375 67.053802 3200.310059 77.038101 56124.769531 77.042801 88.110001 77.046204 113.610001 78.033401 159.009995 78.045898 364.429993 79.053902 11504.110352 80.049301 66.779999 89.0383 75.669998 91.041199 356.320007 91.053703 70489.25 91.0597 64.900002 92.025299 102.839996 92.049004 262.959991 94.041 443.600006 94.820198 129.240005 95.043098 388.929993 95.048698 160915.09375 95.278297 129.199997 96.0438 77.040001 104.049004 2060.26001 105.033096 874.75 105.044296 43657.851562 105.056801 188.949997 106.028297 315.619995 106.041603 81.080002 106.064598 190.990005 107.042099 624.210022 107.048698 86312.859375 118.064598 71.449997 119.036102 204.059998 120.0439 453.149994 130.028397 109.330002 130.039505 89.919998 132.044006 346.299988 132.054504 69.099998 134.0233 86.709999 135.043503 568.690002 147.663498 180.839996 147.673294 307.549988 147.683899 610.099976 147.694702 391.619995 147.705093 317.920013 154.662094 90.309998 162.055405 84.239998 END IONS BEGIN IONS TITLE=CCMSLIB00013940116 PEPMASS=194.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Isoprocarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC(=O)OC1=C(C=CC=C1)C(C)C INCHI=InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) INCHIAUX=QBSJMKIUCUGGNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940116 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940116 SCANS=6335 41.0383 7460.410156 41.040401 246.289993 43.017601 138.419998 43.053902 2293.399902 50.014801 880.440002 51.022598 38495.550781 51.025501 627.75 51.026798 331.119995 52.9175 6365.77002 52.918701 11723.959961 52.9198 2640.830078 53.0131 223.470001 53.0383 369.679993 55.017502 1468.670044 58.0284 2659.120117 58.0648 7023.310059 63.022598 281.570007 65.0382 33483.550781 65.042099 128.770004 66.046097 85.879997 67.053802 2392.899902 77.038101 61394.179688 77.042603 110.919998 78.046097 97.769997 79.053902 6711.990234 89.0382 237.589996 91.053802 46926.648438 91.059601 122.080002 94.040901 571.23999 94.819603 76.050003 95.043198 277.049988 95.048698 130682.25 105.044296 41165.320312 105.052002 96.220001 107.048698 38397.640625 147.684799 118.559998 END IONS BEGIN IONS TITLE=CCMSLIB00013940117 PEPMASS=595.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lotilaner_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1 INCHIAUX=HDKWFBCPLKNOCK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940117 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940117 SCANS=6336 52.917301 15733.05957 52.918499 9300.570312 52.9198 12329.269531 154.661804 6308.529785 439.928314 222711.25 440.930695 4521.959961 496.950104 91802.3125 595.979919 2306.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013940118 PEPMASS=595.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lotilaner_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1 INCHIAUX=HDKWFBCPLKNOCK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940118 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940118 SCANS=6337 165.995193 15810.120117 439.928406 281012.125 440.931396 8689.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013940119 PEPMASS=595.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lotilaner_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1 INCHIAUX=HDKWFBCPLKNOCK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940119 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940119 SCANS=6338 52.917702 16733.650391 52.918999 12405.080078 52.920101 6980.950195 149.005402 26786.279297 154.677902 2874.48999 165.995605 632215.75 166.998993 8637.19043 346.966797 4580.080078 374.962097 5489.120117 408.923309 4906.959961 439.928986 160603.65625 440.931 5809.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013940120 PEPMASS=595.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lotilaner_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1 INCHIAUX=HDKWFBCPLKNOCK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940120 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940120 SCANS=6339 52.916901 11129.480469 52.917702 7724.180176 52.9193 7261.120117 52.919899 9813.700195 94.028397 10384.549805 108.002502 9395.05957 110.005699 12511.990234 138.000504 12857.969727 149.005402 78450.328125 165.995605 1515237.875 166.998703 24087.339844 346.966888 9978.719727 374.963593 9683.55957 408.924591 10031.80957 439.931 22931.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940121 PEPMASS=595.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lotilaner_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1 INCHIAUX=HDKWFBCPLKNOCK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940121 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940121 SCANS=6340 44.979198 4183.140137 52.917301 7460.029785 52.918098 10996.860352 52.9189 11122.629883 52.920101 6935.939941 58.994701 3697.959961 66.033401 11944.509766 68.978996 10500.169922 81.9869 4542.609863 82.994698 12321.349609 90.0336 5585.890137 94.028297 64114.890625 96.002502 13898.919922 106.994904 4151.589844 108.002502 79985.820312 110.0056 57158.949219 120.997902 8697.05957 123.997398 9574.259766 138.000595 53687.109375 149.005402 88795.546875 150.000595 10096.490234 154.6604 3631.899902 165.995605 1335154.625 166.998596 20900.009766 302.995392 3995.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013940122 PEPMASS=595.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Lotilaner_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1 INCHIAUX=HDKWFBCPLKNOCK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940122 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940122 SCANS=6341 52.917999 15406.5 66.033401 24000.320312 68.978897 29770.689453 81.986801 24265.939453 82.994598 21761.279297 94.028297 138179.921875 96.002403 27634.109375 106.994598 21260.080078 108.002403 196015.71875 110.0056 78560.976562 120.997902 16318.209961 138.000504 69802.453125 149.005402 56075.109375 165.995605 690342.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940123 PEPMASS=595.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Lotilaner_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F INCHI=InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1 INCHIAUX=HDKWFBCPLKNOCK-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940123 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940123 SCANS=6342 66.033699 9771.629883 68.979202 12178.419922 77.038399 5370.620117 81.987 9656.150391 82.994904 9415.629883 90.033699 4429.740234 92.979301 6012.52002 94.028503 65451.589844 96.002602 11638.950195 106.994904 8830.519531 108.002602 88230.640625 110.005798 40002.890625 120.997803 8663.820312 123.997597 7671.549805 136.021393 2653.899902 138.000595 41409.421875 147.660507 4981.720215 147.665695 9271.929688 147.670593 14183.169922 147.676102 11465.540039 147.680893 19207.269531 147.686707 25664.240234 147.692307 22814.240234 147.697693 12806.389648 147.702606 15568.990234 147.707901 9955.009766 147.713104 7283.200195 149.005402 67233.726562 150.000595 7667.640137 165.995499 1162378.75 166.998505 14908.490234 243.001907 4609.830078 277.028809 6419.799805 277.972107 3882.97998 302.994904 11232.849609 305.966705 2699.360107 310.990906 10071.019531 311.997498 5732.319824 312.940094 7687.399902 336.955597 2551.590088 339.993286 8873.570312 340.935486 15146.490234 346.966888 29233.890625 373.954193 10588.219727 374.961487 40275.050781 381.934906 4984.009766 408.922485 64969.101562 409.927094 8360.230469 439.928009 1413992.0 440.931 52246.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013940124 PEPMASS=556.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milbemycin oxime_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@@H]4\C(=N/O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1 INCHIAUX=YCAZFHUABUMOIM-JUBNYKKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940124 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940124 SCANS=6343 52.917198 19395.070312 52.919102 14954.830078 93.069603 15500.5 107.085197 14564.969727 109.100998 16274.519531 121.100998 28393.929688 143.106506 19037.300781 149.132294 35038.820312 167.142899 455333.65625 195.138107 22290.080078 229.122604 14858.259766 245.190094 18189.439453 274.107788 14884.900391 372.181488 29189.380859 390.192413 25690.839844 396.218109 19878.859375 538.317505 52459.679688 556.329773 131634.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013940125 PEPMASS=556.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milbemycin oxime_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@@H]4\C(=N/O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1 INCHIAUX=YCAZFHUABUMOIM-JUBNYKKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940125 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940125 SCANS=6344 55.053902 25561.720703 57.0695 15258.80957 67.053902 16440.490234 69.069504 16029.490234 79.053902 20532.619141 81.069504 39438.5 83.085197 26606.109375 89.059196 54277.53125 93.069504 95317.921875 95.085197 56215.300781 97.100899 85453.507812 98.0597 13495.179688 99.043701 28420.410156 105.069504 32047.429688 107.085197 81235.71875 109.100899 49788.429688 110.0597 16847.240234 119.085297 41638.238281 121.064499 15816.299805 121.100899 67362.109375 125.095901 48456.761719 131.085297 20401.150391 133.085907 17493.179688 133.100906 25852.160156 135.116592 15321.769531 138.054794 22976.619141 143.085495 18418.470703 143.106598 18271.910156 145.100998 51726.929688 147.116699 30194.109375 149.132294 147333.15625 151.075302 15053.769531 154.049805 18524.119141 157.100998 32084.980469 159.116699 36262.679688 161.132401 26380.070312 167.143005 437456.21875 171.116806 24556.300781 173.096207 18284.869141 173.132599 23139.5 175.111801 22457.839844 183.116898 20856.820312 195.138107 22905.240234 201.127502 16190.259766 203.106705 24453.810547 229.122803 19408.640625 245.190399 32384.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013940126 PEPMASS=556.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milbemycin oxime_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@@H]4\C(=N/O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1 INCHIAUX=YCAZFHUABUMOIM-JUBNYKKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940126 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940126 SCANS=6345 45.033199 23704.869141 52.9189 16780.199219 55.053902 81843.578125 57.0695 19439.019531 67.053902 35177.890625 69.033096 24729.419922 69.069504 36322.238281 79.053802 54128.601562 81.069504 77052.632812 83.085098 55899.191406 89.059303 36292.308594 91.053902 45624.410156 93.069504 191939.609375 95.048798 27517.150391 95.085098 88057.328125 97.064499 21505.519531 97.1008 141129.296875 99.043701 32044.039062 105.069504 67403.609375 107.048798 16773.470703 107.085197 129683.421875 109.100899 55122.519531 110.0597 24260.800781 117.069504 20630.160156 119.048798 19701.060547 119.085197 60163.789062 121.064499 23207.919922 121.100899 63391.328125 125.095802 41333.949219 131.085297 35391.179688 133.100906 31130.609375 138.054703 23445.900391 143.085297 30788.949219 145.100998 58912.71875 147.116592 29860.929688 149.132294 113821.960938 154.049606 19027.269531 157.101105 40366.230469 159.116699 31196.859375 167.142899 109320.0625 171.116806 22766.019531 175.111694 21724.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013940127 PEPMASS=556.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milbemycin oxime_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@@H]4\C(=N/O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1 INCHIAUX=YCAZFHUABUMOIM-JUBNYKKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940127 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940127 SCANS=6346 41.0383 23155.259766 43.017601 18446.470703 45.033199 27765.349609 52.9175 18593.75 52.919601 18535.300781 55.017502 22980.169922 55.053902 147572.09375 57.0695 20807.109375 67.053802 56528.609375 69.033096 29924.390625 69.069504 40281.871094 79.053802 78196.0 81.069504 90247.992188 83.048698 14493.280273 83.085098 62255.488281 89.059196 16158.549805 91.053802 97570.570312 93.069504 201571.375 94.064796 13488.480469 95.048698 47749.199219 95.085098 88056.820312 97.0644 18924.029297 97.1008 121051.796875 99.043602 20428.189453 105.069504 95508.929688 107.048698 19647.689453 107.085098 115033.117188 108.043999 19100.410156 109.0644 13913.209961 109.1008 39659.320312 110.059601 24912.400391 117.069504 27840.810547 119.048798 16339.0 119.085098 62362.371094 121.0644 23250.119141 121.1008 39089.898438 125.095802 19827.429688 126.054604 17531.560547 129.069595 22321.400391 131.085205 38168.980469 133.064499 15804.240234 133.1008 21505.769531 138.054596 17076.810547 142.077393 21962.009766 143.085205 31171.660156 145.100906 43724.128906 147.116592 16980.230469 149.132095 34854.679688 155.085297 14772.780273 157.100906 28370.619141 159.116501 19448.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013940128 PEPMASS=556.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milbemycin oxime_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@@H]4\C(=N/O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1 INCHIAUX=YCAZFHUABUMOIM-JUBNYKKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940128 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940128 SCANS=6347 41.0383 29180.439453 43.017502 21765.25 45.033199 29760.279297 52.917801 20497.230469 53.0382 19027.060547 55.017502 33503.460938 55.053902 211770.15625 67.053802 70602.179688 69.033096 30222.75 69.069504 39126.96875 77.0382 23207.160156 79.053802 106621.671875 81.069397 83982.460938 83.085098 50814.078125 91.053802 157873.234375 93.069397 167518.03125 95.048698 76704.546875 95.085098 68986.382812 97.1007 65489.78125 105.044296 17589.119141 105.069397 114697.320312 107.048698 18215.0 107.085098 76835.398438 108.0439 18201.320312 109.1008 20501.529297 110.059601 23194.759766 117.069397 34448.359375 119.085098 51851.460938 121.1008 20663.929688 128.0616 21044.279297 129.069504 32396.550781 131.085098 35746.699219 142.077301 29153.789062 143.085098 28955.550781 145.100693 27398.169922 157.1008 17004.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013940129 PEPMASS=556.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Milbemycin oxime_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@@H]4\C(=N/O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1 INCHIAUX=YCAZFHUABUMOIM-JUBNYKKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940129 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940129 SCANS=6348 41.0383 38046.308594 43.017502 23569.849609 45.033199 26447.080078 52.9175 21519.050781 52.919701 17553.080078 53.0382 27625.119141 55.017502 33319.160156 55.053902 249628.59375 65.0382 23778.769531 67.053802 77998.429688 69.032997 25245.300781 69.069397 32328.689453 77.038101 37164.921875 79.053802 116377.71875 80.049004 14433.959961 81.069397 70084.3125 83.085098 31821.210938 91.053703 199707.421875 93.069397 121335.273438 95.048698 102107.84375 95.085098 47291.800781 97.1007 23908.179688 103.053703 19135.009766 105.044197 29988.720703 105.069397 110905.453125 107.048698 17944.570312 107.084999 45850.140625 108.0439 17601.039062 110.059601 16747.419922 115.053703 27832.019531 117.069397 35472.628906 119.084999 37365.429688 128.0616 31596.210938 129.069305 35532.648438 131.085098 23476.199219 141.069397 22121.400391 142.077194 28409.400391 143.085098 20283.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013940130 PEPMASS=556.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Milbemycin oxime_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C3/CO[C@@H]4\C(=N/O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 INCHI=InChI=1S/C32H45NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+,33-28-/t19-,21-,24+,25-,26-,27+,29+,31+,32+/m0/s1 INCHIAUX=YCAZFHUABUMOIM-JUBNYKKYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940130 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940130 SCANS=6349 67.053802 56448.308594 69.033096 23590.0 69.069504 30099.429688 77.0382 37663.890625 79.053802 97789.789062 81.069504 84554.40625 83.085098 48293.679688 89.059303 30221.990234 91.053802 141427.515625 93.069504 191665.234375 95.048798 73198.1875 95.085098 88113.289062 97.1008 107973.992188 99.043701 24306.820312 105.069504 109864.890625 107.048798 23099.339844 107.085197 114889.273438 109.100899 46127.679688 110.0597 28136.019531 117.069603 35302.738281 119.085197 67930.90625 121.064499 25205.810547 121.100899 51816.609375 125.095802 35318.898438 128.061798 21808.869141 129.069595 31691.919922 131.085297 42154.429688 133.100906 29371.960938 138.054703 21260.490234 142.077393 27238.259766 143.085297 35843.269531 145.100998 57335.671875 147.116592 25773.019531 147.679703 23811.210938 147.685806 26159.320312 147.6931 34206.898438 147.702606 25879.339844 149.132294 85069.039062 157.101105 34264.289062 159.116806 26156.369141 167.142899 129398.570312 171.116806 21039.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013940131 PEPMASS=278.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desethyl pirimiphos-methyl; 2-Ethylamino-6-methylpyrimidin-4-ol_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(C)=CC(OP(=S)(OC)OC)=N1 INCHI=InChI=1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12) INCHIAUX=FMJYNECHJIZSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940131 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940131 SCANS=6350 52.917099 4326.580078 52.918201 10956.629883 52.919601 8857.719727 154.663193 2704.449951 246.046402 5611.660156 278.072388 184808.125 END IONS BEGIN IONS TITLE=CCMSLIB00013940132 PEPMASS=278.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desethyl pirimiphos-methyl; 2-Ethylamino-6-methylpyrimidin-4-ol_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(C)=CC(OP(=S)(OC)OC)=N1 INCHI=InChI=1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12) INCHIAUX=FMJYNECHJIZSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940132 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940132 SCANS=6351 52.916901 1669.699951 52.917801 3909.050049 52.919102 10423.400391 52.9203 3201.560059 95.060097 10823.070312 100.021103 22409.220703 108.055199 33972.019531 124.982002 7465.75 127.015404 3079.379883 136.086395 27393.980469 142.992294 42644.980469 168.112595 2719.090088 179.057693 3069.429932 236.026093 4624.910156 246.045807 24256.589844 250.040405 10188.530273 278.072113 25553.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013940133 PEPMASS=278.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desethyl pirimiphos-methyl; 2-Ethylamino-6-methylpyrimidin-4-ol_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(C)=CC(OP(=S)(OC)OC)=N1 INCHI=InChI=1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12) INCHIAUX=FMJYNECHJIZSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940133 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940133 SCANS=6352 46.994701 2556.300049 52.9174 11220.25 52.9188 11186.330078 52.919998 7424.450195 67.028702 25348.099609 78.994003 4583.439941 84.044296 3209.870117 95.059898 12823.75 100.021103 22157.960938 108.055199 65747.257812 109.051903 6398.930176 109.0756 3385.669922 124.981697 10660.589844 127.014999 15298.099609 136.086502 5338.02002 142.992294 49016.140625 151.026093 7014.77002 179.058105 1882.339966 END IONS BEGIN IONS TITLE=CCMSLIB00013940134 PEPMASS=278.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desethyl pirimiphos-methyl; 2-Ethylamino-6-methylpyrimidin-4-ol_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(C)=CC(OP(=S)(OC)OC)=N1 INCHI=InChI=1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12) INCHIAUX=FMJYNECHJIZSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940134 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940134 SCANS=6353 46.994801 9329.280273 52.917301 2739.639893 52.9184 19851.689453 67.028702 51127.410156 78.993896 19633.330078 84.043999 4346.939941 100.021301 13431.089844 108.055099 36411.429688 109.051598 6125.680176 124.981796 6552.22998 127.014999 26531.859375 142.992203 30733.839844 151.026794 2552.280029 152.976807 5984.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013940135 PEPMASS=278.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desethyl pirimiphos-methyl; 2-Ethylamino-6-methylpyrimidin-4-ol_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(C)=CC(OP(=S)(OC)OC)=N1 INCHI=InChI=1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12) INCHIAUX=FMJYNECHJIZSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940135 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940135 SCANS=6354 43.028801 6739.950195 46.994701 14484.419922 52.918098 17747.589844 52.919102 2915.5 67.028702 51955.78125 78.994003 19952.560547 108.055298 8610.849609 109.0522 3171.610107 127.015198 18929.800781 142.992401 6185.140137 152.977097 5998.22998 END IONS BEGIN IONS TITLE=CCMSLIB00013940136 PEPMASS=278.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Desethyl pirimiphos-methyl; 2-Ethylamino-6-methylpyrimidin-4-ol_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(C)=CC(OP(=S)(OC)OC)=N1 INCHI=InChI=1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12) INCHIAUX=FMJYNECHJIZSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940136 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940136 SCANS=6355 42.033699 2782.620117 43.028801 10831.889648 44.979099 6813.649902 46.994701 17354.890625 52.918499 20945.330078 52.9203 3400.449951 66.0336 2569.76001 67.028702 39586.339844 78.993896 16252.549805 127.015099 11461.280273 END IONS BEGIN IONS TITLE=CCMSLIB00013940137 PEPMASS=278.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Desethyl pirimiphos-methyl; 2-Ethylamino-6-methylpyrimidin-4-ol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNC1=NC(C)=CC(OP(=S)(OC)OC)=N1 INCHI=InChI=1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12) INCHIAUX=FMJYNECHJIZSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940137 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940137 SCANS=6356 46.994701 6745.27002 67.028702 28649.220703 78.994003 9104.959961 100.021301 6297.680176 108.055298 17647.539062 127.014999 9003.910156 128.976395 2516.580078 142.992493 17559.789062 147.663498 9546.589844 147.668396 2447.51001 147.672394 21137.75 147.677399 6556.850098 147.6828 34079.410156 147.688293 13304.419922 147.694 26979.070312 147.699097 6627.359863 147.704193 20164.339844 147.707901 2195.540039 147.712906 9237.259766 152.976105 1692.939941 END IONS BEGIN IONS TITLE=CCMSLIB00013940138 PEPMASS=175.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-DesmethylPropamocarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCNC INCHI=InChI=1S/C8H18N2O2/c1-3-7-12-8(11)10-6-4-5-9-2/h9H,3-7H2,1-2H3,(H,10,11) INCHIAUX=DLFIWYTWQFOSEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940138 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940138 SCANS=6357 41.038799 1380.26001 43.0527 1789.160034 43.0546 6566.560059 44.049599 1651.300049 52.917198 3155.850098 52.917999 6955.629883 52.9189 10033.570312 52.919899 2445.949951 56.0494 2694.669922 58.064999 12348.55957 72.080597 31190.529297 74.023499 80522.507812 87.043701 2330.169922 88.039101 26711.619141 89.107201 17927.150391 101.798698 800.630005 101.8013 514.289978 102.048401 992.25 102.054802 4084315.5 102.311401 1391.069946 115.078102 1495.310059 115.086502 83042.898438 116.070503 785602.25 133.097107 15300.019531 144.089706 478.339996 144.101898 1657389.5 158.104004 1728.98999 158.117599 431295.25 158.131104 513.77002 175.084793 13909.469727 175.111404 1491.579956 175.144104 1850921.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940139 PEPMASS=175.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-DesmethylPropamocarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCNC INCHI=InChI=1S/C8H18N2O2/c1-3-7-12-8(11)10-6-4-5-9-2/h9H,3-7H2,1-2H3,(H,10,11) INCHIAUX=DLFIWYTWQFOSEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940139 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940139 SCANS=6358 41.0383 26321.019531 43.054001 25254.859375 44.049198 24995.980469 44.997101 4125.339844 52.917801 3930.199951 52.918598 2819.76001 52.9193 1906.26001 56.049198 18890.980469 58.0648 141002.8125 58.068199 2858.530029 70.064796 6160.959961 72.080399 135012.09375 72.085098 1755.880005 74.0233 902155.3125 74.028099 3937.600098 74.030502 2817.469971 84.044098 4406.669922 88.038902 165445.796875 89.106903 14613.05957 101.799599 4063.77002 102.054604 4853347.5 102.310699 3990.97998 115.078102 1577.650024 115.086304 49823.019531 116.070198 407651.90625 133.096695 2838.5 144.101593 127077.40625 147.080307 972.659973 158.117294 15972.860352 175.143906 27834.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013940140 PEPMASS=175.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-DesmethylPropamocarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCNC INCHI=InChI=1S/C8H18N2O2/c1-3-7-12-8(11)10-6-4-5-9-2/h9H,3-7H2,1-2H3,(H,10,11) INCHIAUX=DLFIWYTWQFOSEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940140 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940140 SCANS=6359 41.0383 164564.125 41.040401 4248.049805 42.0336 70141.617188 42.035702 1564.069946 43.041401 43885.039062 43.043499 659.309998 43.053902 39157.710938 44.049198 182095.4375 44.051498 3004.120117 44.997101 907.380005 53.0131 7633.959961 55.017601 1698.800049 56.012798 14539.169922 56.049099 24136.539062 57.056999 24083.519531 58.0648 140019.359375 58.068199 1502.079956 70.064796 6489.5 72.080399 68228.632812 74.0233 689014.0625 74.028198 2260.709961 74.030701 950.200012 84.044098 1816.469971 88.038902 40902.609375 102.054497 260321.3125 102.062103 560.960022 116.070297 3804.340088 147.661896 481.329987 147.667694 20864.220703 147.672302 850.900024 147.678497 25707.240234 147.682205 1166.26001 147.688004 40276.589844 147.694397 1405.27002 147.698196 25534.240234 147.704605 1205.810059 147.708603 17257.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940141 PEPMASS=175.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-DesmethylPropamocarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCNC INCHI=InChI=1S/C8H18N2O2/c1-3-7-12-8(11)10-6-4-5-9-2/h9H,3-7H2,1-2H3,(H,10,11) INCHIAUX=DLFIWYTWQFOSEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940141 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940141 SCANS=6360 41.0383 90305.351562 41.040401 1673.02002 42.0336 3020.679932 43.041401 6352.410156 43.054001 58407.320312 44.049198 98920.367188 44.051498 430.959991 44.997002 4637.970215 52.9165 253.050003 52.918201 13784.980469 52.919498 4866.220215 53.657299 221.720001 56.012798 3979.820068 56.049198 19707.300781 57.056999 6205.589844 58.0648 291488.625 58.068199 9979.709961 58.069801 6870.77002 60.0443 392.269989 70.064796 11626.549805 72.044197 2742.169922 72.080399 177123.359375 72.085098 1356.030029 73.866096 435.660004 74.0233 1844441.875 74.028198 11367.679688 74.181396 1055.900024 84.043999 9694.69043 88.038902 189710.4375 88.045197 716.840027 89.107002 1993.540039 91.053802 421.809998 101.8004 1016.679993 102.054604 2080432.875 102.310097 861.47998 115.086304 9230.879883 116.070198 82544.242188 120.4291 230.160004 144.1017 1104.550049 END IONS BEGIN IONS TITLE=CCMSLIB00013940142 PEPMASS=175.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-DesmethylPropamocarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCNC INCHI=InChI=1S/C8H18N2O2/c1-3-7-12-8(11)10-6-4-5-9-2/h9H,3-7H2,1-2H3,(H,10,11) INCHIAUX=DLFIWYTWQFOSEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940142 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940142 SCANS=6361 41.0383 169298.953125 42.0336 12402.730469 43.041401 19310.880859 43.053902 67739.140625 44.049198 184124.375 52.919102 13559.919922 56.012798 12627.589844 56.049198 17853.480469 57.056999 21366.039062 58.0648 258060.65625 58.068199 8768.950195 70.064796 11225.580078 72.080399 132268.078125 74.0233 1411219.0 84.043999 6336.669922 88.038902 86089.921875 102.054604 524124.0 116.070198 9747.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013940143 PEPMASS=175.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-DesmethylPropamocarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCNC INCHI=InChI=1S/C8H18N2O2/c1-3-7-12-8(11)10-6-4-5-9-2/h9H,3-7H2,1-2H3,(H,10,11) INCHIAUX=DLFIWYTWQFOSEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940143 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940143 SCANS=6362 41.0383 228678.171875 41.040401 10691.490234 41.041302 2707.600098 42.0336 29110.929688 42.035702 363.079987 43.041401 46562.199219 43.043598 800.780029 43.053902 57771.089844 44.049198 242846.046875 44.051498 9342.599609 44.052601 2714.330078 44.997002 397.600006 52.9179 8354.139648 52.919201 9941.410156 53.013199 4199.930176 55.017502 589.609985 56.012798 21970.609375 56.049099 20751.080078 57.056999 41357.289062 58.0648 168315.234375 58.068199 4719.850098 58.069801 733.880005 70.064796 8329.860352 72.080399 73861.992188 74.0233 656281.375 74.028198 5814.109863 74.030403 729.0 84.043999 1485.589966 88.038902 24075.890625 102.047798 398.589996 102.054497 103607.890625 147.667404 2417.48999 147.684006 5404.549805 147.6978 3161.949951 147.708893 1261.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013940144 PEPMASS=175.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-DesmethylPropamocarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCCNC INCHI=InChI=1S/C8H18N2O2/c1-3-7-12-8(11)10-6-4-5-9-2/h9H,3-7H2,1-2H3,(H,10,11) INCHIAUX=DLFIWYTWQFOSEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940144 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940144 SCANS=6363 41.0383 243457.046875 41.040401 11155.049805 41.041302 2862.090088 42.0336 61469.230469 42.035702 1189.089966 43.041401 73713.867188 43.043598 2769.75 43.053902 39115.980469 44.049198 258325.453125 44.051498 8911.589844 44.052502 2341.070068 52.917801 7803.620117 52.919102 11770.639648 53.0131 7962.569824 55.017601 997.929993 56.012798 25982.839844 56.049099 29848.730469 57.056999 49150.429688 58.0648 87996.421875 58.068199 539.080017 65.938797 606.369995 70.064796 5145.859863 72.080399 32417.330078 74.0233 216104.515625 74.028 1311.069946 88.039001 3599.139893 102.054497 16178.69043 147.666901 314.140015 147.677094 364.290009 147.692001 1322.969971 147.709106 300.209991 156.705704 316.190002 END IONS BEGIN IONS TITLE=CCMSLIB00013940145 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb N-oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCC[N+](C)(C)[O-] INCHI=InChI=1S/C9H20N2O3/c1-4-8-14-9(12)10-6-5-7-11(2,3)13/h4-8H2,1-3H3,(H,10,12) INCHIAUX=RHYOZHJMMSHYAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940145 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940145 SCANS=6364 40.950298 953.22998 41.038601 1718.410034 42.3447 973.080017 43.054501 26187.820312 52.917 2295.199951 52.917702 6665.629883 52.9184 14214.540039 52.919201 8482.030273 52.919998 2465.810059 58.064999 21642.300781 61.5415 1315.449951 72.080597 1773.76001 73.5653 977.609985 73.950401 1017.640015 74.019501 1067.180054 74.023399 79790.710938 80.608704 1052.77002 83.200798 1495.079956 83.698303 1023.059998 85.088203 18593.089844 88.464897 1004.77002 102.054604 6297306.5 104.864899 963.900024 128.481705 1010.950012 137.558594 1075.829956 144.1017 9467256.0 144.528793 980.900024 144.534698 1348.280029 145.096893 80735.5 145.106796 1067.280029 151.053497 1009.580017 205.096802 4837.200195 205.154694 4884651.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940146 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb N-oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCC[N+](C)(C)[O-] INCHI=InChI=1S/C9H20N2O3/c1-4-8-14-9(12)10-6-5-7-11(2,3)13/h4-8H2,1-3H3,(H,10,12) INCHIAUX=RHYOZHJMMSHYAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940146 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940146 SCANS=6365 41.038399 17464.839844 43.0541 13216.549805 44.997101 6323.169922 58.0648 218257.75 58.068199 5836.919922 62.059799 4697.600098 72.080498 8011.890137 74.0233 971892.75 84.080704 4808.779785 85.088203 19989.369141 101.800201 9031.839844 102.054604 11969717.0 102.310097 8993.450195 144.1017 1365111.375 145.096893 37020.628906 205.154495 51802.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013940147 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb N-oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCC[N+](C)(C)[O-] INCHI=InChI=1S/C9H20N2O3/c1-4-8-14-9(12)10-6-5-7-11(2,3)13/h4-8H2,1-3H3,(H,10,12) INCHIAUX=RHYOZHJMMSHYAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940147 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940147 SCANS=6366 41.0383 85525.171875 41.040501 1678.810059 42.0336 8513.879883 43.0415 9604.69043 43.054001 44021.429688 44.049301 3848.870117 44.997101 10536.820312 52.9175 5277.819824 52.918301 9016.790039 52.919498 5659.290039 56.012798 3043.040039 58.0648 739378.1875 58.068298 26805.039062 58.069801 17483.369141 62.0597 6726.129883 70.065002 4157.120117 72.080399 11699.429688 73.866096 2773.159912 74.0233 3398630.25 74.028099 3318.639893 74.181297 3049.120117 84.044098 18560.070312 84.080399 11992.860352 85.088303 9598.650391 101.800201 8500.540039 102.047699 839.01001 102.054604 7782415.0 102.310097 8352.839844 144.1017 42551.691406 145.096893 7884.149902 END IONS BEGIN IONS TITLE=CCMSLIB00013940148 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb N-oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCC[N+](C)(C)[O-] INCHI=InChI=1S/C9H20N2O3/c1-4-8-14-9(12)10-6-5-7-11(2,3)13/h4-8H2,1-3H3,(H,10,12) INCHIAUX=RHYOZHJMMSHYAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940148 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940148 SCANS=6367 41.0383 204779.0625 41.040401 3092.330078 42.0336 26668.939453 43.041401 34279.210938 43.054001 67398.523438 44.049198 11270.230469 44.997101 9714.709961 45.057201 1611.130005 52.918201 17525.970703 52.919701 3826.23999 56.012798 14689.490234 56.049198 4292.850098 58.0648 1016898.9375 58.068199 38043.371094 58.069801 23744.990234 62.0597 5595.25 70.064796 8243.730469 72.080498 11923.969727 73.8666 3777.550049 74.0233 4141982.75 74.028198 18438.179688 74.030403 7273.850098 74.180901 3347.709961 84.043999 18582.220703 84.080399 11506.929688 85.088402 2738.050049 101.800598 2101.5 102.054604 2930775.0 102.309601 2234.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940149 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb N-oxide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCC[N+](C)(C)[O-] INCHI=InChI=1S/C9H20N2O3/c1-4-8-14-9(12)10-6-5-7-11(2,3)13/h4-8H2,1-3H3,(H,10,12) INCHIAUX=RHYOZHJMMSHYAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940149 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940149 SCANS=6368 41.0383 316571.5 41.040401 12762.5 41.041302 2914.76001 42.0336 67945.570312 42.035702 1386.719971 43.041401 88045.203125 43.043598 1881.76001 43.054001 73221.820312 44.049198 23226.810547 44.997002 6422.100098 45.057098 3104.780029 52.917999 13139.969727 52.919701 8106.649902 53.0131 1011.929993 54.008301 2079.120117 55.0177 1034.859985 56.012798 28218.730469 56.049198 10667.94043 57.057201 3111.169922 58.0648 1012404.4375 58.068199 38911.269531 58.069801 25744.300781 62.059799 2246.02002 70.064796 11021.299805 72.080498 9852.669922 73.866699 1577.630005 74.0233 2750528.25 74.028099 14998.830078 74.180496 1116.410034 84.043999 10216.019531 84.080399 10400.05957 102.054604 787872.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940150 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Propamocarb N-oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCC[N+](C)(C)[O-] INCHI=InChI=1S/C9H20N2O3/c1-4-8-14-9(12)10-6-5-7-11(2,3)13/h4-8H2,1-3H3,(H,10,12) INCHIAUX=RHYOZHJMMSHYAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940150 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940150 SCANS=6369 41.0383 192370.90625 42.0336 207315.90625 43.041401 107373.523438 43.054001 40378.28125 44.049198 31077.310547 58.0648 725485.8125 74.0233 2039012.375 102.054604 1614130.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940151 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Propamocarb N-oxide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCOC(=O)NCCC[N+](C)(C)[O-] INCHI=InChI=1S/C9H20N2O3/c1-4-8-14-9(12)10-6-5-7-11(2,3)13/h4-8H2,1-3H3,(H,10,12) INCHIAUX=RHYOZHJMMSHYAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940151 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940151 SCANS=6370 41.0383 1406639.75 41.040401 78033.953125 41.041302 38778.238281 42.0336 556409.1875 42.035702 28486.230469 43.041401 636534.875 43.043701 32450.279297 43.053902 235132.53125 43.620998 8773.599609 44.049198 161032.46875 44.997002 10382.049805 45.057098 20371.060547 52.918999 20057.179688 53.013199 19369.470703 54.008499 10220.629883 55.0177 14289.5 56.012798 126626.640625 56.049099 66998.90625 57.0569 31789.220703 57.666 9535.400391 58.0648 3559499.5 58.068199 145559.859375 58.069801 99728.921875 60.044102 16366.549805 64.016502 8570.360352 69.0569 9819.080078 70.064796 40530.300781 72.080399 22034.480469 74.0233 4855101.5 84.043999 20571.939453 84.080498 39635.660156 102.054497 666400.0 213.828705 10805.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013940152 PEPMASS=494.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriprole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)SC1=C(NCC2=CC=CC=N2)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F INCHI=InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 INCHIAUX=MWMQNVGAHVXSPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940152 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940152 SCANS=6371 42.198601 1337.969971 44.366199 1402.079956 46.4468 1384.0 52.917599 26378.900391 52.9193 13331.019531 52.9202 10954.639648 58.994499 1582.439941 73.003403 1387.72998 73.3853 1806.26001 80.049004 2284.350098 110.059502 331131.8125 154.662094 4881.029785 154.677795 2427.5 155.601395 1662.449951 172.565903 1568.180054 225.477005 1693.910034 383.627502 1704.819946 433.402496 1277.26001 453.990112 510380.03125 454.992615 7513.609863 469.437286 1723.300049 470.693115 1467.400024 473.99649 173383.421875 494.002899 231412.96875 495.007385 2265.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013940153 PEPMASS=494.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriprole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)SC1=C(NCC2=CC=CC=N2)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F INCHI=InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 INCHIAUX=MWMQNVGAHVXSPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940153 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940153 SCANS=6372 52.9165 2971.77002 52.9175 3723.389893 52.918098 3533.800049 52.918999 5991.319824 52.920101 3474.26001 65.038101 46778.191406 80.049004 107523.398438 92.048897 232693.546875 93.056801 38550.820312 105.044197 51744.851562 110.059502 2306420.75 111.063004 15209.55957 112.063797 3014.969971 118.052002 16078.620117 122.005302 16359.580078 124.021004 20667.070312 124.075203 2643.300049 154.662094 2636.060059 188.027206 23172.630859 213.035202 13783.55957 215.0383 8703.459961 226.030396 14509.179688 349.952698 12118.30957 366.007294 5996.080078 374.948395 9409.709961 386.041809 3179.02002 408.004303 2623.01001 410.018097 5457.740234 419.021088 3258.639893 421.009888 3627.860107 426.979095 3965.340088 453.990204 251404.671875 454.993103 5228.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013940154 PEPMASS=494.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriprole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)SC1=C(NCC2=CC=CC=N2)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F INCHI=InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 INCHIAUX=MWMQNVGAHVXSPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940154 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940154 SCANS=6373 52.917 7664.759766 52.917999 5496.359863 52.918701 11884.55957 52.919701 9778.200195 65.0382 184573.65625 80.049103 209778.0625 92.049103 472069.1875 93.0569 84064.421875 96.0439 13643.980469 104.049004 18021.949219 105.044296 110159.59375 110.0597 2531030.25 111.063103 16050.94043 118.0522 37152.25 119.060097 9331.639648 122.005501 72930.5 124.021202 49719.671875 135.013397 3898.969971 136.021194 4866.740234 149.016693 3848.310059 161.016495 12629.94043 162.0242 4358.569824 163.032104 11972.349609 168.055298 5086.359863 174.024506 5023.669922 188.027405 36756.558594 198.011505 5338.509766 199.018906 4168.259766 200.027405 3995.409912 212.027206 5765.419922 213.035294 29853.890625 215.038406 14412.120117 226.030594 26691.179688 239.959106 6355.859863 240.954193 5022.879883 299.960693 11515.320312 349.952789 15119.480469 366.007507 12694.049805 367.015198 3993.0 374.948212 17232.109375 386.041687 15198.209961 408.003204 6463.939941 410.018585 12303.219727 421.011292 5696.180176 426.979004 5710.970215 453.990601 24283.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013940155 PEPMASS=494.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriprole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)SC1=C(NCC2=CC=CC=N2)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F INCHI=InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 INCHIAUX=MWMQNVGAHVXSPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940155 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940155 SCANS=6374 65.0382 390143.46875 69.974297 15634.290039 80.049103 195795.0 92.049103 588793.9375 93.056999 96619.242188 96.044098 43596.710938 104.049103 43003.308594 105.044403 85333.867188 110.0597 1830530.5 118.0522 40009.300781 119.060097 16417.720703 122.0056 98790.257812 124.021301 44843.761719 136.021301 14365.160156 161.016602 23095.720703 163.032196 15251.769531 168.055405 31152.460938 188.027496 26498.460938 212.9478 18855.400391 386.041992 17273.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013940156 PEPMASS=494.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriprole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)SC1=C(NCC2=CC=CC=N2)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F INCHI=InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 INCHIAUX=MWMQNVGAHVXSPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940156 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940156 SCANS=6375 65.0382 631546.1875 65.042297 20414.689453 69.974197 18561.519531 78.033501 24419.070312 80.049103 175850.75 92.049103 608230.125 93.0569 108027.34375 96.043999 93626.25 104.049103 57114.910156 105.044403 59155.199219 110.0597 1216450.75 118.0522 37378.019531 119.059998 16454.169922 122.005501 84526.96875 124.021202 31207.269531 136.021301 20758.75 161.016495 26739.070312 168.055298 44915.230469 203.982101 22262.939453 212.9478 39274.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013940157 PEPMASS=494.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyriprole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)SC1=C(NCC2=CC=CC=N2)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F INCHI=InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 INCHIAUX=MWMQNVGAHVXSPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940157 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940157 SCANS=6376 52.917999 15715.209961 65.0382 860264.5 65.042297 26816.810547 65.044296 20114.269531 78.033401 40893.378906 79.041298 15577.290039 80.049103 154776.015625 92.049103 519399.15625 93.0569 112665.3125 96.043999 130800.140625 104.049103 56102.171875 105.044403 40598.949219 110.0597 748894.75 118.052101 28632.289062 122.005501 60107.148438 124.021202 17288.460938 136.021194 24076.669922 161.016495 21672.789062 168.055298 41142.738281 203.981995 34092.691406 212.9478 47469.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013940158 PEPMASS=494.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyriprole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC(F)SC1=C(NCC2=CC=CC=N2)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F INCHI=InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 INCHIAUX=MWMQNVGAHVXSPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940158 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940158 SCANS=6377 65.038101 532645.25 78.033302 38714.121094 80.049004 192118.828125 92.048897 447806.8125 93.056801 109628.09375 96.0438 78827.148438 104.048897 46931.640625 105.044197 87249.03125 110.059502 1906340.75 118.052002 38952.980469 122.005302 81867.507812 124.021004 39091.820312 147.680206 31136.080078 147.687195 26525.820312 168.055206 35441.789062 188.027206 27456.580078 203.981903 27444.330078 212.947601 47270.339844 349.952789 41167.421875 366.007507 49691.558594 374.948212 73805.242188 386.041687 78203.328125 408.002899 38362.730469 410.018097 43033.609375 421.010406 27766.640625 426.979401 31996.099609 453.990387 259545.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013940159 PEPMASS=581.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sarolaner_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)CC(=O)N1CC2(C1)OCC1=C2C=CC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3/t22-/m0/s1 INCHIAUX=FLEFKKUZMDEUIP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940159 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940159 SCANS=6378 52.917301 15314.410156 52.9189 10868.070312 52.919899 11681.5 150.021896 3595.01001 154.678604 3568.790039 416.020111 1466.800049 432.019012 1706.560059 444.0177 48227.75 580.927795 2097.929932 581.03418 88448.960938 582.034485 2611.810059 END IONS BEGIN IONS TITLE=CCMSLIB00013940160 PEPMASS=581.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sarolaner_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)CC(=O)N1CC2(C1)OCC1=C2C=CC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3/t22-/m0/s1 INCHIAUX=FLEFKKUZMDEUIP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940160 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940160 SCANS=6379 52.917801 11582.94043 52.920101 7465.129883 116.0616 5774.799805 129.069199 9893.299805 142.064499 3025.52002 150.021194 17551.439453 154.661407 4751.0 156.080093 15656.530273 186.054398 8826.419922 416.022491 61389.808594 432.017395 17417.25 443.034607 5047.220215 444.017303 137895.484375 445.018585 3550.139893 END IONS BEGIN IONS TITLE=CCMSLIB00013940161 PEPMASS=581.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sarolaner_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)CC(=O)N1CC2(C1)OCC1=C2C=CC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3/t22-/m0/s1 INCHIAUX=FLEFKKUZMDEUIP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940161 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940161 SCANS=6380 52.9175 16196.259766 52.918999 11073.879883 52.919998 8504.879883 78.984398 6307.939941 103.053703 8696.709961 105.069504 13620.929688 115.053802 68813.15625 116.0616 56900.839844 128.061707 25102.839844 129.069397 137734.5 130.064697 11743.089844 133.064499 24569.669922 141.069397 38379.011719 142.064697 70034.820312 143.059998 19483.640625 145.064407 17335.890625 146.059799 6127.029785 155.072601 32416.560547 156.080399 94709.289062 157.064407 6986.379883 158.059692 24431.539062 174.054901 6291.529785 185.070404 18569.619141 186.054596 65384.230469 190.945801 36603.671875 212.947693 5312.77002 252.063507 13323.820312 260.948914 9269.389648 416.023193 51836.359375 444.017395 19996.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013940162 PEPMASS=581.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sarolaner_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)CC(=O)N1CC2(C1)OCC1=C2C=CC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3/t22-/m0/s1 INCHIAUX=FLEFKKUZMDEUIP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940162 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940162 SCANS=6381 52.917301 9788.429688 52.918201 7411.799805 52.919498 15667.610352 68.994202 16608.869141 78.984398 15337.599609 103.053802 39585.289062 105.069397 9313.589844 115.053802 231352.84375 116.0616 61951.71875 128.061707 121663.460938 129.069397 151752.96875 130.064697 17576.269531 133.064407 22715.949219 141.069504 44876.730469 142.064697 112444.34375 143.059906 20757.029297 145.064407 28285.449219 146.059601 11506.509766 154.064896 8131.390137 155.072601 35581.878906 156.080399 50597.589844 158.059799 23766.589844 174.054703 10774.179688 185.070602 26983.919922 186.054703 55076.371094 190.945801 115253.09375 212.947906 13668.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013940163 PEPMASS=581.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sarolaner_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)CC(=O)N1CC2(C1)OCC1=C2C=CC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3/t22-/m0/s1 INCHIAUX=FLEFKKUZMDEUIP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940163 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940163 SCANS=6382 52.917999 13200.160156 52.919102 16229.419922 68.994102 24591.369141 78.9842 21291.279297 95.0485 10719.339844 103.053703 49207.269531 115.053596 327773.125 116.061401 38069.25 128.061401 211385.375 129.069199 74062.546875 130.064407 15412.580078 141.069305 23853.990234 142.064499 75250.429688 145.064102 24258.990234 154.064606 12411.030273 155.059799 12446.240234 155.072693 11690.849609 156.080093 17970.5 158.059402 11747.379883 185.070206 11107.5 186.054306 15821.910156 190.945496 124975.398438 212.947403 11511.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013940164 PEPMASS=581.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sarolaner_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)CC(=O)N1CC2(C1)OCC1=C2C=CC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3/t22-/m0/s1 INCHIAUX=FLEFKKUZMDEUIP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940164 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940164 SCANS=6383 52.9175 14534.780273 52.918701 13337.349609 68.994202 25010.650391 78.984398 26578.289062 89.038101 25832.300781 95.048698 17818.400391 103.053802 45922.949219 115.053703 348821.09375 116.061501 23087.429688 127.053802 10405.25 128.0616 253596.359375 129.069199 32021.199219 140.048996 12224.80957 142.064697 37409.910156 145.064102 21934.210938 154.064697 11555.400391 155.059998 16245.070312 190.945694 83099.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013940165 PEPMASS=581.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sarolaner_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CS(=O)(=O)CC(=O)N1CC2(C1)OCC1=C2C=CC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(F)C(Cl)=C1)C(F)(F)F INCHI=InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3/t22-/m0/s1 INCHIAUX=FLEFKKUZMDEUIP-QFIPXVFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940165 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940165 SCANS=6384 103.053703 35366.289062 115.053703 283606.84375 116.061401 53189.078125 128.061493 181412.90625 129.069199 120214.101562 133.064301 21734.810547 141.069305 37457.710938 142.064606 85366.039062 145.064194 28032.390625 147.674393 24603.890625 147.683304 25489.810547 147.687607 23963.300781 155.072403 24237.169922 156.0802 60210.101562 186.054398 49962.011719 190.945602 108536.34375 398.011902 24565.720703 416.022705 309823.4375 432.017609 57403.601562 443.032806 23871.179688 444.017609 422689.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013940166 PEPMASS=364.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrachlorvinphos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(=C/Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5- INCHIAUX=UBCKGWBNUIFUST-YHYXMXQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940166 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940166 SCANS=6385 52.9179 15786.530273 52.918598 14613.509766 52.919102 13889.629883 52.920101 6259.470215 127.014999 9369002.0 127.372902 5601.709961 128.018402 21081.929688 145.025803 18377.210938 154.675995 4795.439941 183.173798 9718.629883 203.929703 21475.679688 213.012695 7571.149902 228.989502 138069.15625 238.8983 1248199.5 290.945801 18664.820312 308.955994 254301.71875 335.993591 4239.990234 336.98761 220077.796875 364.026703 9237.589844 364.90741 108250.53125 365.019012 762673.875 END IONS BEGIN IONS TITLE=CCMSLIB00013940167 PEPMASS=364.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrachlorvinphos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(=C/Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5- INCHIAUX=UBCKGWBNUIFUST-YHYXMXQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940167 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940167 SCANS=6386 52.916901 1474.0 52.917599 4169.25 52.918301 2035.589966 52.9193 2718.800049 52.9198 3341.780029 57.069698 837.719971 64.978996 1756.810059 71.048897 855.22998 78.994301 4295.120117 80.9739 983.859985 89.059402 808.820007 91.053902 4886.069824 92.057297 2779.800049 94.988998 4580.140137 95.085098 2400.169922 109.004898 7023.640137 112.999702 23120.160156 114.960999 14980.669922 116.956802 1027.310059 121.027702 1636.180054 126.662697 5741.620117 127.015297 6751662.5 127.369904 6375.049805 128.0186 12607.740234 145.026306 2293.649902 165.163101 798.26001 191.015594 5540.620117 196.009201 1069.089966 203.929398 440150.875 204.932205 996.859985 210.979706 932.179993 211.015305 23849.519531 212.019104 3963.610107 213.012405 148367.3125 226.973404 3782.429932 226.992706 29078.019531 227.995605 31360.369141 228.989502 1281702.625 238.8983 1405302.875 239.901306 7810.720215 256.907715 983.409973 257.020996 5677.939941 289.951385 2747.090088 290.945404 150205.734375 292.979187 9371.990234 307.962189 5953.560059 308.955994 255182.359375 318.031799 2664.25 319.035309 6402.109863 335.993195 1153.089966 336.987488 105026.3125 365.019012 34867.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013940168 PEPMASS=364.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrachlorvinphos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(=C/Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5- INCHIAUX=UBCKGWBNUIFUST-YHYXMXQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940168 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940168 SCANS=6387 91.053802 13801.790039 96.9505 14523.44043 109.0047 24263.830078 112.999603 91452.953125 114.960999 77968.507812 115.054001 15180.019531 127.015297 5644080.0 131.048904 14285.519531 132.056595 12452.519531 147.026001 26259.400391 152.019806 22713.070312 163.020905 12891.179688 164.028702 11759.820312 191.0159 12032.179688 196.009796 28450.800781 202.9216 18312.210938 203.929398 2098419.75 204.933105 11779.110352 211.015396 48642.230469 213.012497 291667.3125 226.973206 19137.439453 226.993103 32078.730469 227.9823 63091.289062 228.9897 1552933.875 238.8983 613214.5 290.945587 167244.9375 292.979187 20108.009766 308.956207 28770.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013940169 PEPMASS=364.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrachlorvinphos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(=C/Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5- INCHIAUX=UBCKGWBNUIFUST-YHYXMXQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940169 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940169 SCANS=6388 78.993896 36054.550781 96.950401 29203.080078 103.053902 33628.859375 109.004601 40068.78125 112.999397 321734.40625 114.960999 144224.625 115.053902 124903.523438 127.015099 4383186.0 131.048798 96168.65625 132.056595 66169.789062 135.026001 34520.648438 147.026001 132363.46875 148.0336 27480.189453 152.019806 71065.273438 163.020905 61550.769531 164.028702 75881.476562 168.014801 43020.828125 191.0159 37173.890625 196.009796 100297.703125 202.9216 80809.171875 203.929306 3130473.0 211.015503 38260.371094 213.012604 230648.34375 227.981903 207079.0625 228.9897 854465.9375 238.8983 94032.75 290.945801 49371.851562 END IONS BEGIN IONS TITLE=CCMSLIB00013940170 PEPMASS=364.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrachlorvinphos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(=C/Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5- INCHIAUX=UBCKGWBNUIFUST-YHYXMXQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940170 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940170 SCANS=6389 78.993896 106491.289062 91.053802 79150.726562 103.053802 87391.601562 112.999496 613276.875 114.960999 182753.359375 115.053802 261611.9375 127.015198 2942259.5 131.048798 220522.34375 131.975906 55864.199219 132.056503 95107.273438 135.025894 86278.046875 147.025894 176266.84375 147.043594 44415.128906 148.051498 56406.511719 152.019806 55632.121094 156.960403 61598.828125 159.043701 46611.050781 163.020905 99682.109375 164.028595 119941.640625 166.944794 104235.976562 167.952606 50819.308594 168.014694 73084.460938 168.960495 70513.421875 191.015793 44998.761719 196.009796 103053.742188 202.921707 93434.226562 203.929504 3283584.0 213.012497 89478.617188 227.981705 175717.1875 228.989594 233907.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013940171 PEPMASS=364.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tetrachlorvinphos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(=C/Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5- INCHIAUX=UBCKGWBNUIFUST-YHYXMXQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940171 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940171 SCANS=6390 46.967899 14825.099609 64.978401 46062.128906 65.0382 14126.30957 68.978996 18437.369141 77.0382 18097.919922 78.994003 182136.09375 91.053802 182814.859375 95.048698 37480.941406 96.950401 43251.960938 98.014999 16844.800781 98.983803 39551.960938 102.045998 85663.859375 103.053902 143076.71875 107.975998 17827.089844 109.004601 27405.669922 110.962898 53978.03125 112.999496 688790.125 114.960999 198588.046875 115.053902 293075.9375 116.956703 26202.0 119.048798 67492.359375 121.0103 21949.460938 122.999298 55042.558594 127.015198 1656161.375 131.048798 305259.96875 131.975906 268785.03125 132.056503 67686.382812 132.983704 133646.921875 134.018204 38431.351562 135.026001 113368.632812 139.011993 20013.980469 147.026093 122349.09375 147.043793 82282.4375 148.051498 65238.28125 150.994293 60893.070312 151.0121 45675.078125 152.019806 18508.859375 156.960495 65177.101562 157.022705 15650.790039 157.968307 14105.150391 158.976105 14596.929688 159.043793 57340.171875 162.013199 16898.080078 163.020996 128734.0625 164.028702 83306.789062 166.944794 172467.1875 167.007004 44423.351562 167.952606 181884.015625 168.014893 51413.558594 168.960403 362993.28125 172.999802 14699.009766 184.009796 58844.121094 184.955307 17771.380859 186.970993 30613.380859 191.016006 28962.480469 196.009995 46163.839844 196.966705 54870.910156 202.9216 41307.871094 203.929306 2737763.5 204.932693 18151.849609 213.012894 21396.130859 227.982101 67054.929688 228.989899 36908.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013940172 PEPMASS=364.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tetrachlorvinphos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)O\C(=C/Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1 INCHI=InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5- INCHIAUX=UBCKGWBNUIFUST-YHYXMXQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940172 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940172 SCANS=6391 64.978401 35123.890625 65.0383 21790.660156 77.0382 30007.679688 78.994003 81921.351562 91.053902 142019.796875 95.048798 30379.539062 96.950401 34656.621094 98.014801 170530.453125 98.983902 28908.689453 102.046097 69567.09375 103.053902 95357.796875 107.9758 44856.308594 110.962898 79737.546875 112.999496 367372.96875 114.960999 142037.53125 115.053902 169008.953125 119.048798 41910.25 122.999298 67719.273438 127.015099 3216058.5 131.048798 164741.21875 131.975906 289552.71875 132.056503 44778.28125 132.983597 405766.84375 133.991394 33799.738281 134.018204 27539.240234 135.026001 58937.949219 147.026001 83608.4375 147.043793 60253.519531 147.670502 22216.679688 147.681702 24850.480469 147.691605 32815.660156 147.702499 22842.369141 148.051407 26121.490234 150.994202 31811.820312 152.019806 30924.910156 156.960403 23299.150391 163.020905 72819.171875 164.028702 53529.230469 166.944794 53920.53125 167.007004 27870.820312 167.952606 96562.070312 168.014801 30411.099609 168.960403 275222.0 184.009705 23460.509766 191.0159 24796.580078 196.009796 55960.929688 196.966705 38249.25 202.921494 47732.46875 203.929306 2697260.25 211.015503 25138.359375 213.012604 164213.921875 227.981995 127269.046875 228.9897 828061.125 238.8983 311564.71875 290.945587 136934.15625 292.979401 22402.359375 308.956085 25148.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013940173 PEPMASS=395.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin Metabolite CGA 321113; Trifloxystrobin acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(O)=O)C1=C(CO\N=C(/C)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ INCHIAUX=ISZQNKFXNXQTTF-NACSPRHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940173 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940173 SCANS=6392 52.917 5389.870117 52.918098 5195.549805 52.918701 11789.570312 52.919601 8115.930176 116.049103 164228.40625 117.0569 13043.870117 118.064697 5673.049805 134.059692 108947.492188 145.026306 13413.660156 148.075302 1385412.125 149.078995 6071.930176 154.676605 2598.169922 185.425293 2689.590088 186.0522 3055238.25 186.683105 3173.689941 187.055405 16783.019531 192.065201 191054.78125 204.062805 36264.390625 319.10611 10291.860352 351.131592 5088.359863 395.121704 26426.519531 395.3638 11115.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013940174 PEPMASS=395.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin Metabolite CGA 321113; Trifloxystrobin acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(O)=O)C1=C(CO\N=C(/C)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ INCHIAUX=ISZQNKFXNXQTTF-NACSPRHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940174 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940174 SCANS=6393 52.9184 9465.230469 116.049103 557937.875 117.056999 82813.429688 118.064796 25443.300781 132.044205 18779.179688 133.051804 6280.810059 134.059799 110004.429688 145.025894 64780.980469 148.0755 851450.375 163.036407 11337.759766 173.031906 45873.5 186.052399 2898249.0 187.055695 14811.580078 192.065506 76619.90625 197.201202 7616.640137 204.063095 46782.628906 END IONS BEGIN IONS TITLE=CCMSLIB00013940175 PEPMASS=395.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin Metabolite CGA 321113; Trifloxystrobin acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(O)=O)C1=C(CO\N=C(/C)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ INCHIAUX=ISZQNKFXNXQTTF-NACSPRHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940175 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940175 SCANS=6394 52.917198 5854.129883 52.917999 7270.990234 52.9188 9154.910156 52.919601 5288.75 89.038399 22254.660156 90.046204 6327.459961 91.0541 13593.139648 105.057198 5735.390137 105.069801 4547.689941 116.049202 830354.0625 117.056999 242265.578125 118.064903 37757.019531 132.044296 31132.390625 133.0522 17008.179688 134.059906 123222.671875 143.030197 16658.429688 145.025803 555066.75 148.0755 364593.90625 161.046997 4869.439941 163.036407 69577.726562 173.031998 272835.375 186.052399 2160878.25 187.056107 10126.75 192.065506 15684.870117 197.201202 21382.199219 204.063095 47087.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013940176 PEPMASS=395.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin Metabolite CGA 321113; Trifloxystrobin acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(O)=O)C1=C(CO\N=C(/C)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ INCHIAUX=ISZQNKFXNXQTTF-NACSPRHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940176 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940176 SCANS=6395 52.918098 16357.320312 52.919498 6511.47998 89.0382 98404.789062 90.045998 20183.630859 91.053802 22448.949219 104.049103 12564.200195 105.0569 7509.359863 113.039398 7510.339844 116.049103 866951.3125 117.0569 394695.5 118.064697 26873.970703 123.034897 9257.379883 125.019302 6766.779785 132.044098 27931.890625 133.051895 22571.289062 134.059692 110924.171875 143.029999 19100.730469 145.025696 1715729.875 146.029297 5936.950195 148.075394 103631.007812 159.041397 7018.0 161.046906 5434.029785 163.036194 89646.28125 173.031799 353849.53125 186.052307 938647.625 204.062805 23814.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013940177 PEPMASS=395.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin Metabolite CGA 321113; Trifloxystrobin acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(O)=O)C1=C(CO\N=C(/C)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ INCHIAUX=ISZQNKFXNXQTTF-NACSPRHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940177 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940177 SCANS=6396 52.9174 5551.870117 52.917999 8840.629883 52.918701 6290.209961 52.919399 4734.660156 63.022701 6369.990234 75.022697 11873.019531 78.046303 6073.910156 89.0383 286935.0 90.046097 73820.179688 91.054001 24388.560547 95.0289 13201.769531 104.049301 22190.339844 105.057198 4808.879883 113.039497 49326.410156 116.049202 718535.375 117.056999 415560.71875 118.064903 16631.730469 123.035103 56509.039062 125.019501 38996.230469 132.044205 20367.949219 133.052002 20655.470703 134.059799 78624.101562 143.030197 11919.110352 145.025803 2480942.25 146.029205 10513.410156 148.075394 21313.439453 159.041702 8254.849609 163.036407 46105.738281 172.036697 5865.52002 173.031906 175418.9375 186.052399 233174.296875 204.063202 4858.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013940178 PEPMASS=395.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trifloxystrobin Metabolite CGA 321113; Trifloxystrobin acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(O)=O)C1=C(CO\N=C(/C)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ INCHIAUX=ISZQNKFXNXQTTF-NACSPRHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940178 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940178 SCANS=6397 52.917599 14194.129883 52.919102 10857.480469 63.022499 21097.730469 65.038101 11845.790039 75.0037 14741.780273 75.022499 36305.5 78.045998 9451.160156 79.053902 6137.879883 89.038101 512429.0 90.033302 17146.619141 90.045898 161789.296875 91.053802 24321.060547 95.009903 9818.469727 95.028702 50588.011719 95.048698 9121.990234 104.049004 29436.730469 113.039299 162166.296875 116.049004 494853.75 117.056801 312860.6875 119.009903 11080.240234 123.034798 184704.09375 125.019302 124924.90625 132.0439 15697.219727 133.051895 9314.259766 134.059601 45142.609375 143.029907 6496.560059 145.025604 2264851.75 146.029007 7968.319824 159.041306 6349.970215 163.036194 11407.299805 172.036407 9119.469727 173.031693 45462.671875 186.0522 39660.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013940179 PEPMASS=395.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trifloxystrobin Metabolite CGA 321113; Trifloxystrobin acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CO\N=C(\C(O)=O)C1=C(CO\N=C(/C)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1 INCHI=InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ INCHIAUX=ISZQNKFXNXQTTF-NACSPRHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940179 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940179 SCANS=6398 63.022701 34261.421875 75.022697 78892.296875 89.0383 347246.84375 90.046204 103599.421875 95.0289 57856.371094 113.039497 128760.492188 116.049301 601227.875 117.057098 284228.1875 123.035103 153571.59375 125.0196 107196.421875 134.059906 97262.710938 145.025894 1449476.0 148.075607 131836.734375 163.036499 43469.359375 173.032104 183524.484375 186.052505 938081.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013940180 PEPMASS=191.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclanil_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=C1C#N INCHI=InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14) INCHIAUX=PKTIFYGCWCQRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940180 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940180 SCANS=6399 52.917599 10082.799805 52.918999 11097.509766 109.050697 6442.330078 149.081894 20751.910156 150.064606 52128.359375 151.072403 22163.160156 163.072495 41144.75 164.092804 27426.130859 174.077301 24158.949219 191.103806 1051208.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940181 PEPMASS=191.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclanil_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=C1C#N INCHI=InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14) INCHIAUX=PKTIFYGCWCQRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940181 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940181 SCANS=6400 41.038399 68086.109375 43.0289 5340.959961 52.9175 2900.540039 52.919701 3393.189941 56.049198 10845.69043 58.064899 13188.200195 83.060097 25062.259766 109.050598 58471.351562 132.055496 3945.659912 134.045807 22859.410156 136.0616 7410.089844 147.066406 7848.200195 149.081894 22376.390625 150.064697 147829.484375 150.077499 3688.709961 151.072495 70045.109375 163.072495 76528.820312 164.092896 20071.349609 174.077301 28243.210938 175.072495 9552.5 191.103897 195057.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013940182 PEPMASS=191.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dicyclanil_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=C1C#N INCHI=InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14) INCHIAUX=PKTIFYGCWCQRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940182 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940182 SCANS=6401 41.038399 15092.379883 43.0289 105384.296875 55.0289 3916.439941 56.049301 20223.369141 58.064899 2530.780029 65.013199 16860.699219 67.028801 37864.78125 68.024101 5755.910156 83.060204 2949.389893 92.024002 45348.96875 109.050697 32252.009766 123.053497 2188.610107 134.046005 3555.76001 147.665497 15459.709961 147.675201 21067.939453 147.695999 23707.210938 147.705902 19567.589844 147.714401 2818.040039 150.064804 6078.080078 175.072601 6126.930176 END IONS BEGIN IONS TITLE=CCMSLIB00013940183 PEPMASS=191.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclanil_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=C1C#N INCHI=InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14) INCHIAUX=PKTIFYGCWCQRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940183 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940183 SCANS=6402 41.038399 50556.628906 43.0289 40510.859375 52.9179 9909.55957 52.919201 10927.480469 56.049198 31931.080078 58.064899 20632.980469 67.028801 15834.650391 83.060097 37093.738281 92.024101 21013.939453 109.050697 109603.609375 123.053703 15334.519531 132.055496 3291.540039 134.046005 38089.78125 136.061707 5670.089844 147.066406 8089.100098 150.064697 110856.007812 151.072601 47741.621094 163.072495 38161.140625 174.077301 5368.160156 175.072495 26912.390625 191.103897 9407.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013940184 PEPMASS=191.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclanil_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=C1C#N INCHI=InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14) INCHIAUX=PKTIFYGCWCQRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940184 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940184 SCANS=6403 41.038399 33748.621094 43.0289 79994.398438 52.9175 6587.529785 52.9189 12442.429688 55.028999 3360.580078 56.049301 40214.910156 58.064899 16876.939453 67.028801 35995.261719 83.060097 21990.919922 92.024101 53193.070312 105.044502 2986.620117 109.050697 96788.320312 123.053802 20804.0 134.046005 19069.130859 150.064697 34575.121094 151.072601 13289.80957 163.072403 5255.830078 175.072693 25493.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013940185 PEPMASS=191.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclanil_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=C1C#N INCHI=InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14) INCHIAUX=PKTIFYGCWCQRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940185 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940185 SCANS=6404 41.038399 29387.939453 43.0289 109480.351562 52.918598 18492.050781 55.028999 6614.609863 56.049301 37612.648438 58.064999 10413.519531 65.013298 1064.180054 67.028801 53543.378906 68.024101 1264.829956 83.060204 6436.839844 84.055496 7036.330078 92.024101 78900.296875 109.050697 58360.929688 123.053802 10205.5 134.046005 5160.200195 150.064896 4075.030029 158.045807 1318.170044 175.072495 13789.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013940186 PEPMASS=191.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclanil_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(NC2CC2)=NC(N)=C1C#N INCHI=InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14) INCHIAUX=PKTIFYGCWCQRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940186 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940186 SCANS=6405 41.038399 22653.740234 43.0271 747.859985 43.0289 122071.109375 52.917301 7781.5 52.918999 15383.620117 55.0289 8121.589844 56.049301 27253.470703 58.064999 4105.149902 65.013199 10258.709961 67.028801 59674.261719 68.0242 3583.639893 68.036697 1124.01001 84.055397 7833.279785 92.024101 81643.507812 109.050697 24076.269531 175.072998 1021.419983 END IONS BEGIN IONS TITLE=CCMSLIB00013940187 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon-methyl_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 INCHIAUX=BAFQDKPJKOLXFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940187 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940187 SCANS=6406 52.917599 10443.139648 52.919201 13294.019531 78.046303 954.159973 79.0541 1506.819946 90.046204 35338.148438 91.053902 5767.709961 92.025497 1654.300049 95.996902 7311.339844 97.004898 753.400024 104.061897 12284.620117 106.040901 788.789978 107.049004 27606.589844 108.056801 3068.030029 110.012604 3087.280029 122.023598 2590.98999 123.031303 9789.799805 127.015297 51186.058594 129.065903 5085.680176 130.049393 962.669983 130.069107 688.73999 154.663895 986.609985 174.007599 11133.669922 174.972504 1301.569946 181.054306 2021.800049 190.038101 1696.050049 201.031097 1852.209961 202.038803 147304.453125 202.998093 2077.830078 204.018494 2283.040039 211.064499 3050.090088 218.033997 5197.799805 219.041794 1413.609985 220.000702 32900.449219 231.029007 39777.921875 234.028793 732.119995 238.011398 7017.160156 248.031799 504678.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013940188 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon-methyl_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 INCHIAUX=BAFQDKPJKOLXFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940188 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940188 SCANS=6407 79.054001 17785.0 90.046097 149356.40625 91.054001 17902.550781 94.0411 25864.779297 95.996803 36823.679688 104.061798 15049.519531 107.048897 72707.679688 108.056702 20116.089844 110.012497 11871.910156 123.031303 15259.080078 127.015297 145491.8125 174.007599 25342.849609 201.031097 12159.910156 202.038895 318186.625 231.029099 34177.089844 248.031906 68261.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013940189 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon-methyl_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 INCHIAUX=BAFQDKPJKOLXFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940189 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940189 SCANS=6408 52.917702 9770.530273 52.919201 13776.110352 65.986198 10491.450195 76.030403 9332.259766 78.046097 9032.599609 78.994003 20693.779297 79.053902 45366.730469 84.044098 8652.950195 89.0382 38367.789062 90.045998 216566.734375 91.053902 27994.330078 94.041 88978.929688 95.996696 38986.410156 107.048798 58950.429688 108.056602 25126.289062 127.015198 232703.4375 174.007706 10513.480469 201.031006 14400.799805 202.038895 97806.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013940190 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon-methyl_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 INCHIAUX=BAFQDKPJKOLXFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940190 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940190 SCANS=6409 50.0149 6946.310059 52.9184 18850.699219 64.9785 7349.009766 65.986298 11660.55957 75.022697 10185.719727 76.030502 35501.820312 78.046204 12228.980469 78.994102 53591.839844 79.053902 46394.089844 89.0383 89266.25 90.046097 146474.1875 91.054001 30342.859375 92.025398 7162.609863 92.057404 7775.990234 94.0411 117763.328125 95.048897 6146.850098 95.996803 17368.789062 107.048897 36758.148438 108.056801 11674.089844 112.999603 7718.899902 127.015297 266195.46875 140.002106 6315.790039 186.007507 6778.459961 202.039001 9210.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013940191 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon-methyl_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 INCHIAUX=BAFQDKPJKOLXFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940191 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940191 SCANS=6410 46.967899 8392.459961 50.0149 24766.859375 52.918999 15366.030273 64.978401 9484.139648 65.0383 8917.349609 65.986298 9200.530273 66.046097 9493.410156 75.022697 16993.550781 76.030502 57810.648438 78.046097 12197.30957 78.994003 72269.71875 79.053902 36677.109375 89.0383 117160.84375 90.046097 69481.921875 91.054001 28369.710938 94.041 112487.578125 95.048798 15500.879883 107.048897 25841.710938 112.999603 12746.80957 127.015297 198036.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013940192 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon-methyl_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 INCHIAUX=BAFQDKPJKOLXFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940192 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940192 SCANS=6411 46.967899 13090.44043 50.0149 53955.039062 52.918201 18396.019531 52.9198 5344.819824 63.022598 12496.269531 64.030502 8325.120117 64.978401 11624.0 65.0383 17451.179688 65.986298 4185.100098 66.046097 21516.179688 75.022598 25662.199219 76.030502 54375.921875 77.038399 5835.810059 78.046097 10229.240234 78.994003 61784.148438 79.054001 26337.0 81.033302 6496.430176 89.0383 119139.570312 90.046097 26386.269531 91.054001 25314.609375 92.025299 2958.219971 92.057404 3596.26001 94.041 83425.46875 95.048897 22170.009766 97.004601 4210.819824 98.984001 6337.109863 105.044403 4418.47998 107.048897 17779.240234 112.999496 16241.629883 127.015297 115676.59375 138.994095 2883.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013940193 PEPMASS=248.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Paraoxon-methyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 INCHIAUX=BAFQDKPJKOLXFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940193 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940193 SCANS=6412 46.967899 10093.009766 50.0149 59165.351562 52.918499 8548.379883 63.022701 16908.939453 64.978401 8639.429688 65.0383 14079.469727 66.046204 9580.150391 74.014801 7986.089844 75.022697 19882.599609 76.030403 28830.240234 78.046097 6871.02002 78.994003 35048.25 79.053902 23431.369141 89.0383 73779.4375 90.046097 59274.109375 91.054001 13707.759766 94.041 64893.941406 95.048798 13427.19043 95.996902 7263.540039 98.9841 5596.160156 107.048798 18568.609375 112.999603 8495.55957 127.015297 128098.117188 147.665497 11212.080078 147.6763 17240.410156 147.696793 14225.110352 147.7061 12964.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013940194 PEPMASS=276.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 INCHIAUX=WYMSBXTXOHUIGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940194 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940194 SCANS=6413 174.007507 87659.9375 220.000397 1745966.75 238.011093 44091.921875 248.031799 90406.726562 END IONS BEGIN IONS TITLE=CCMSLIB00013940195 PEPMASS=276.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 INCHIAUX=WYMSBXTXOHUIGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940195 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940195 SCANS=6414 52.9179 11033.860352 52.9193 9552.269531 94.041298 118010.539062 110.036102 13623.910156 140.034195 27845.179688 174.007599 742915.25 202.997803 217723.84375 220.000504 1049714.0 238.011093 20640.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013940196 PEPMASS=276.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 INCHIAUX=WYMSBXTXOHUIGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940196 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940196 SCANS=6415 94.041199 769645.3125 109.028397 25262.330078 110.036102 39407.96875 123.031403 51403.109375 140.034195 41732.929688 172.999893 19007.220703 174.007599 846780.3125 201.005905 30961.669922 202.997803 297260.65625 220.000595 201708.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013940197 PEPMASS=276.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 INCHIAUX=WYMSBXTXOHUIGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940197 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940197 SCANS=6416 52.9175 7711.290039 52.919399 9160.19043 64.030602 4394.580078 65.038498 11728.230469 66.046204 11825.639648 75.022797 39330.148438 76.030701 3071.399902 81.033302 10283.700195 82.041199 4353.189941 92.025497 34679.621094 93.033401 5290.439941 94.041199 1425626.375 98.984001 23471.310547 109.028297 73914.742188 110.036102 47384.328125 111.0439 3762.77002 121.039398 2566.439941 123.031403 104284.976562 140.034195 17603.470703 147.668198 9968.129883 147.678696 10095.179688 147.699799 11591.280273 147.710205 5704.080078 150.0298 12954.780273 172.999802 47867.03125 174.007599 286773.5 191.010406 16874.429688 201.005997 42026.699219 202.997803 121694.859375 220.000595 14956.389648 END IONS BEGIN IONS TITLE=CCMSLIB00013940198 PEPMASS=276.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 INCHIAUX=WYMSBXTXOHUIGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940198 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940198 SCANS=6417 52.9179 13799.209961 52.919399 5997.529785 65.038399 7539.379883 66.046097 13511.459961 75.022697 22230.810547 76.030502 3842.379883 81.033203 7053.109863 92.025398 9593.240234 94.0411 399390.375 98.984001 11534.179688 109.028198 22885.279297 110.036003 9848.980469 121.039497 3604.080078 123.031303 20808.449219 147.667404 5128.779785 147.679001 5494.709961 147.701706 6472.52002 172.999802 11109.389648 174.007599 14369.870117 201.006104 4262.799805 202.998093 5026.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013940199 PEPMASS=276.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Paraoxon_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 INCHIAUX=WYMSBXTXOHUIGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940199 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940199 SCANS=6418 52.9174 4762.910156 52.918701 16652.710938 65.038399 2644.169922 66.046204 5364.669922 75.022697 4480.799805 94.041 51333.78125 147.669296 1979.869995 147.679703 3134.810059 147.701599 2444.030029 END IONS BEGIN IONS TITLE=CCMSLIB00013940200 PEPMASS=276.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Paraoxon_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 INCHIAUX=WYMSBXTXOHUIGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940200 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940200 SCANS=6419 52.918098 10715.299805 52.920101 2147.98999 65.0383 3256.600098 66.046097 3505.25 75.022697 3710.580078 94.034897 1416.339966 94.041 35975.828125 98.9841 2480.040039 147.668793 12115.790039 147.678802 13838.200195 147.700195 13929.169922 147.710205 7886.720215 174.007507 5308.189941 202.997803 1307.72998 END IONS BEGIN IONS TITLE=CCMSLIB00013940201 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+ INCHIAUX=CLSVJBIHYWPGQY-GGYDESQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940201 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940201 SCANS=6420 52.916401 4365.529785 52.917599 21292.259766 52.919498 26657.970703 56.553902 2139.679932 69.088699 2010.319946 74.096199 3295.639893 127.016899 2047.27002 133.614197 2077.870117 145.100693 3003.209961 155.085297 2755.530029 173.059998 4071.72998 173.095795 2913.540039 192.268997 2474.199951 197.133102 10451.509766 201.091293 27195.349609 216.101898 68577.53125 219.552795 2430.98999 225.163696 16494.660156 244.133301 150948.875 252.138504 44725.378906 253.122604 57331.011719 253.157593 20908.130859 270.148895 518705.0 281.153687 79685.796875 298.180298 1071530.0 300.159698 43435.621094 301.167114 18945.820312 302.17511 5025387.0 303.177704 19198.710938 303.479706 3775.26001 314.143707 3448.120117 328.153198 4852.589844 330.206512 3891664.25 331.210999 10920.089844 374.196014 562047.8125 381.349609 2024.73999 END IONS BEGIN IONS TITLE=CCMSLIB00013940202 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+ INCHIAUX=CLSVJBIHYWPGQY-GGYDESQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940202 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940202 SCANS=6421 96.080704 45818.429688 119.085503 45255.558594 124.0756 45694.378906 136.075699 39603.238281 145.101105 85226.898438 147.116806 47499.609375 155.085495 60308.988281 173.059601 156267.109375 173.095993 94039.757812 183.116806 60925.71875 197.132401 126989.742188 201.090897 112721.226562 207.116806 41690.140625 216.101807 967214.25 225.127197 91920.046875 225.163696 60737.339844 244.133194 894821.125 252.138107 72493.1875 253.122299 221777.375 253.158096 52517.519531 270.148712 1809900.75 281.153595 45107.160156 298.180115 845765.0 302.174896 1420502.375 330.206207 422035.125 END IONS BEGIN IONS TITLE=CCMSLIB00013940203 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+ INCHIAUX=CLSVJBIHYWPGQY-GGYDESQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940203 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940203 SCANS=6422 96.080704 98296.976562 117.069901 293119.25 119.085503 211129.921875 143.085602 134193.203125 145.064896 106635.023438 145.101196 317300.03125 147.116806 85921.578125 155.085495 230525.46875 173.059692 377862.0 173.0961 141155.671875 183.116898 130893.117188 197.132507 226513.875 207.116898 90312.023438 216.102005 3703704.75 225.127396 134933.03125 244.133301 975581.8125 253.122406 124543.96875 270.148987 1039045.625 298.180389 129784.210938 302.175201 175623.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013940204 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+ INCHIAUX=CLSVJBIHYWPGQY-GGYDESQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940204 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940204 SCANS=6423 67.0541 54320.0 79.0541 50979.371094 91.054199 107435.007812 96.080704 98894.15625 105.069801 128619.710938 115.054298 57756.988281 117.069801 820716.375 119.085503 441784.5625 129.069901 66703.84375 130.077698 77440.757812 131.085495 119616.953125 136.075806 42762.75 143.085602 278638.71875 145.064896 125572.898438 145.089005 62198.210938 145.101196 742295.0 147.080399 130184.40625 147.116806 70978.921875 155.085495 328576.84375 157.101303 67467.570312 158.072693 56129.148438 160.112106 108541.242188 169.101196 94534.289062 171.080505 44959.289062 171.116898 52688.898438 173.059692 202226.71875 173.096207 152470.984375 181.101196 60687.679688 182.1091 72704.351562 183.116898 98995.726562 188.106995 176838.390625 192.093307 59823.210938 197.132507 111315.578125 207.116898 57866.101562 216.101898 4292622.0 225.127304 41756.410156 244.133301 307827.40625 270.148987 176925.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013940205 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+ INCHIAUX=CLSVJBIHYWPGQY-GGYDESQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940205 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940205 SCANS=6424 42.033699 97965.179688 67.0541 62145.230469 79.0541 81633.382812 91.0541 234579.90625 96.080597 69609.429688 105.069801 354093.71875 115.054199 180028.03125 117.069801 1122414.125 119.085503 714256.25 124.0392 55655.011719 128.061996 114193.226562 129.069794 137749.4375 130.077698 323543.46875 131.085495 136804.015625 133.064697 60250.960938 142.077698 54943.539062 143.085495 420382.6875 145.064896 91416.84375 145.088699 229357.8125 145.101105 1109234.375 147.080399 176071.828125 155.085495 348401.84375 156.093307 54550.238281 157.088394 45633.53125 157.101395 45080.25 158.072601 144679.765625 160.112 199989.984375 167.085495 53720.390625 169.101196 79873.84375 170.096298 58512.859375 171.080399 51848.378906 173.059692 52143.730469 173.082993 91605.421875 173.096298 132242.84375 179.085495 47329.269531 181.101196 50850.179688 182.1091 63895.75 188.106995 265726.90625 192.093307 62864.46875 216.101898 2251015.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940206 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spirotetramat_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+ INCHIAUX=CLSVJBIHYWPGQY-GGYDESQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940206 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940206 SCANS=6425 42.033699 198415.375 67.054001 78305.242188 79.0541 130566.367188 91.0541 551125.8125 95.049004 64121.941406 96.080597 53523.789062 103.0541 62183.03125 105.069801 733816.5 115.0541 523967.84375 116.061996 77701.46875 117.069801 1359224.625 119.085403 1002997.125 124.0392 77603.726562 128.061996 367041.90625 129.069794 325355.875 130.065506 56443.160156 130.077606 795930.0625 131.085403 120559.507812 133.064697 87073.0625 141.069794 95444.546875 142.077698 97139.1875 143.085495 523257.59375 144.080704 76895.75 145.064896 105703.882812 145.088501 447896.65625 145.101196 1013722.375 147.080399 146408.1875 153.069794 112889.890625 155.085495 337962.53125 156.093399 59092.808594 157.088501 72816.453125 158.072601 267756.21875 160.112106 176526.359375 165.069901 62189.398438 167.085602 101721.15625 169.101196 58832.949219 170.096298 61068.75 173.083298 160065.71875 173.096802 70361.570312 179.085602 63276.140625 183.067795 76051.273438 188.106995 202453.3125 192.093307 58432.101562 216.102005 812154.875 END IONS BEGIN IONS TITLE=CCMSLIB00013940207 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spirotetramat_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1 INCHI=InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+ INCHIAUX=CLSVJBIHYWPGQY-GGYDESQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940207 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940207 SCANS=6426 79.054001 123483.742188 91.0541 607015.125 95.049004 93215.726562 103.0541 106785.023438 105.069801 464200.25 115.0541 708718.4375 117.069801 908121.6875 119.085403 590237.3125 128.061996 475155.3125 129.069794 405573.78125 130.065308 96454.75 130.077606 403427.8125 131.085403 97462.046875 141.069794 121870.289062 143.085495 324454.9375 144.080704 130303.476562 145.064804 156870.328125 145.088593 204049.796875 145.101196 666228.5 147.080399 107836.703125 153.069794 103318.921875 155.085495 296231.90625 158.072693 127909.898438 160.112106 105732.296875 173.059692 161785.03125 173.096298 104910.976562 188.106995 160107.765625 197.132507 99682.351562 216.102005 3206004.75 244.133408 450651.71875 270.149109 462131.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013940208 PEPMASS=311.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940208 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940208 SCANS=6427 52.917999 13008.25 128.025894 28713.949219 141.014496 248614.71875 158.041107 5170019.0 278.209686 40785.601562 279.213013 19598.599609 310.235901 14235.950195 311.039886 12407.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013940209 PEPMASS=311.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940209 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940209 SCANS=6428 44.0131 3908.469971 52.917301 2252.800049 52.918701 5275.930176 63.023102 1356.369995 128.025894 29499.230469 140.030502 26784.009766 141.014496 1508385.5 154.005798 1580.910034 157.551193 1634.910034 158.041107 3833135.75 158.533096 2563.73999 159.044205 5695.77002 278.20871 10022.5 279.212891 1513.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013940210 PEPMASS=311.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940210 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940210 SCANS=6429 44.012901 7864.819824 52.917099 3859.070068 52.917702 8219.799805 52.9188 5636.589844 52.919601 8817.589844 52.9202 2401.899902 63.0229 4509.720215 93.057098 4486.430176 111.024002 4836.120117 113.019897 6753.669922 115.035004 3847.929932 126.010498 8419.120117 128.025894 28908.460938 131.030304 4442.819824 140.030502 79839.070312 140.599197 1516.079956 141.014496 3514596.5 142.018295 5709.77002 148.030106 4730.740234 158.041107 1817223.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940211 PEPMASS=311.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940211 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940211 SCANS=6430 44.012901 17374.779297 52.917702 7051.129883 52.919201 10275.540039 63.022701 33085.308594 93.057098 11458.769531 111.023804 23930.810547 113.0196 28852.779297 115.035103 8179.029785 126.0103 17225.109375 128.025894 18948.460938 131.030197 24830.910156 138.034805 6502.189941 140.030502 131633.703125 141.014496 4311824.5 141.024994 193257.828125 142.018097 6961.740234 148.030304 22640.320312 158.041107 521193.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940212 PEPMASS=311.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940212 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940212 SCANS=6431 44.012901 25707.970703 52.9189 11338.339844 52.9198 6135.52002 63.022701 104759.328125 83.0289 10787.410156 90.033501 7607.660156 93.013298 14538.480469 93.057098 16562.140625 98.999298 8159.819824 100.017899 18581.509766 109.028198 6267.169922 111.023903 70662.21875 113.0196 57954.511719 115.035103 9116.780273 118.028503 6470.299805 120.0243 6512.47998 126.0103 22639.410156 128.026001 11439.929688 131.030106 74132.070312 138.034897 15071.69043 139.029999 7896.649902 140.030594 123945.710938 141.014496 3919190.0 141.025604 436362.15625 148.030396 55923.210938 158.041107 102793.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013940213 PEPMASS=311.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diflubenzuron_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940213 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940213 SCANS=6432 44.012901 34991.609375 52.917999 9350.339844 52.919701 8596.259766 62.0149 9607.839844 63.022701 247064.390625 83.0289 22620.169922 90.0336 14242.009766 93.013298 30582.730469 93.057098 21430.279297 98.999397 23934.380859 100.017899 46199.851562 109.028099 11704.740234 110.039803 9696.660156 111.023903 152032.28125 113.019501 149686.546875 118.028603 9008.129883 120.0242 17736.650391 126.010399 20724.589844 129.034607 10024.400391 131.030197 171776.5 138.034897 20152.160156 139.030106 12710.780273 140.030502 84904.046875 141.014496 2700340.5 141.025803 927509.9375 148.030396 93541.117188 158.041107 14610.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013940214 PEPMASS=311.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diflubenzuron_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1 INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21) INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940214 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940214 SCANS=6433 57.013302 8578.410156 62.014801 38147.921875 63.022598 499144.9375 74.014801 34225.070312 75.022598 17532.640625 83.0289 12763.900391 93.013199 80196.203125 93.056999 10901.94043 98.999298 26276.310547 99.010101 21391.830078 100.017899 87246.453125 111.023804 78746.4375 113.019501 136635.8125 118.028397 8334.759766 120.024101 11796.879883 126.010399 9225.169922 131.030106 98532.03125 138.034897 9446.049805 140.030502 66247.5625 141.014496 2380669.0 141.025803 503024.75 147.670593 9146.230469 147.695801 9171.769531 147.702805 9258.94043 148.030304 45431.511719 158.041107 279951.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013940215 PEPMASS=748.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinetoram I; Spinetoram J_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])CC2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=GOENIMGKWNZVDA-RWGFPKGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940215 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940215 SCANS=6434 40.220001 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SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])CC2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=GOENIMGKWNZVDA-RWGFPKGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940216 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940216 SCANS=6435 41.0387 4268.970215 43.017799 5998.600098 44.0494 2274.540039 45.033401 12615.990234 46.064999 12524.639648 52.916302 4843.549805 52.9175 7456.540039 52.918999 9709.200195 52.9202 5027.350098 54.405602 1152.780029 55.0541 4196.359863 55.383701 1105.890015 55.470402 1166.050049 56.049301 4318.189941 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8658.419922 67.053902 114729.820312 69.033302 14766.519531 69.069603 244449.0 70.064903 19769.910156 71.048897 140209.859375 72.040298 3041.679932 72.044098 116996.242188 72.080498 81888.929688 73.064499 43028.410156 75.039398 5632.060059 75.0438 249190.234375 77.038399 10956.769531 79.054001 170878.765625 81.033203 8520.230469 81.069603 57197.21875 82.041 12697.650391 83.048897 74252.257812 83.085197 45122.671875 84.080597 19768.179688 85.028099 14891.700195 85.064499 50542.300781 85.088303 36630.699219 86.0961 13500.120117 87.0438 128377.9375 89.059502 4489.27002 91.054001 25808.0 93.069603 19977.859375 95.048897 58282.761719 95.085197 31050.779297 97.064499 590521.1875 98.096199 2284155.5 99.0438 156867.734375 99.0802 256974.328125 99.099503 21431.449219 101.059502 38452.699219 103.075104 2810.409912 105.069801 11661.480469 109.064598 20196.189453 111.0438 30406.349609 112.112 14200.620117 113.059402 9767.209961 114.127602 16213.969727 115.0541 5059.009766 115.075203 77700.367188 117.069702 31112.089844 123.0439 11130.44043 124.1119 73152.140625 125.059601 66568.210938 127.075203 20607.980469 129.069794 64754.710938 129.0905 8848.94043 131.085297 24837.589844 137.059494 4443.669922 141.070297 3797.590088 142.122498 1290625.75 143.085495 14757.379883 143.1259 14361.400391 154.660797 3819.439941 154.678299 4051.120117 155.085495 25324.550781 157.086395 6685.089844 157.101105 179357.578125 159.116898 7855.450195 160.133102 20309.759766 167.085205 8916.459961 169.100906 9787.540039 171.116699 31741.849609 181.101303 5974.870117 185.0961 13680.290039 199.111801 8755.070312 203.107101 12133.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013940220 PEPMASS=748.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinetoram I; Spinetoram J_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])CC2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=GOENIMGKWNZVDA-RWGFPKGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940220 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940220 SCANS=6439 41.038399 89984.34375 42.033699 27862.490234 43.0177 147889.15625 44.049301 61067.609375 45.033298 146019.921875 46.064899 50721.128906 47.049 20407.080078 52.917301 14485.55957 52.918499 23082.800781 52.919998 10919.530273 53.038399 23080.669922 55.017601 48490.921875 55.051399 2777.860107 55.054001 184935.203125 56.0467 2621.949951 56.049301 140003.234375 57.030602 3224.699951 57.033298 143485.09375 57.069698 14255.740234 58.064899 25243.650391 59.048901 84037.59375 60.020401 29260.179688 61.028198 15760.339844 65.038399 18179.949219 67.050598 5094.640137 67.054001 145972.078125 69.033203 17528.5 69.065903 4722.720215 69.069603 234819.015625 70.064903 45576.210938 71.045303 2476.77002 71.048897 141499.6875 71.072701 8621.19043 72.044098 114247.96875 72.080498 98371.3125 73.064499 33056.371094 75.0438 217704.71875 77.038399 23784.710938 79.054001 210021.96875 81.033302 7755.529785 81.069603 66575.148438 82.0411 19393.169922 83.048897 69435.726562 83.085297 32702.419922 84.080498 31525.630859 85.028198 16471.599609 85.064499 35556.230469 85.088402 78327.257812 86.096199 16188.459961 87.0438 128572.148438 88.051697 2883.080078 89.059502 4136.819824 91.054001 50685.71875 93.033203 2873.77002 93.069603 25683.990234 95.048897 66951.039062 95.085297 28054.0 97.064598 413625.1875 98.096199 2106777.25 99.0438 101207.796875 99.0802 131218.59375 99.099197 15996.709961 101.059601 30426.460938 105.069702 21674.449219 109.064598 14697.280273 109.088501 2808.040039 111.0439 16985.960938 112.1119 9765.55957 113.059601 4388.370117 114.127602 11173.599609 115.0541 17361.839844 115.075203 30008.650391 117.069702 45393.480469 119.085701 2372.129883 123.043999 6102.609863 124.1119 57564.320312 125.059601 29291.460938 127.075401 4364.080078 128.061905 15998.490234 129.069794 133857.796875 131.085403 29643.109375 135.044495 3182.929932 141.069901 8819.30957 142.077606 27010.730469 142.122604 478189.625 143.085297 22029.839844 153.070099 2143.899902 154.661301 2989.26001 154.678406 3766.659912 155.085495 31448.419922 157.101105 153622.03125 159.117294 2430.51001 160.132904 2815.26001 167.085098 8315.05957 169.101395 8292.150391 171.116699 24608.189453 185.096603 7048.540039 END IONS BEGIN IONS TITLE=CCMSLIB00013940221 PEPMASS=748.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spinetoram I; Spinetoram J_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])CC2)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=GOENIMGKWNZVDA-RWGFPKGXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940221 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940221 SCANS=6440 69.069702 146447.296875 70.065002 25767.589844 71.048897 99841.78125 72.044197 112692.703125 72.080597 77459.226562 73.064598 42444.089844 75.0438 292010.4375 79.054001 133715.015625 81.069702 51250.121094 83.048897 66491.046875 83.085297 47681.519531 84.080597 27606.509766 85.064598 73184.492188 85.088402 34544.210938 87.0439 105496.179688 95.048897 80903.882812 95.085297 40071.148438 97.064598 861387.0 98.096199 2703138.25 99.0439 283632.78125 99.0802 595236.5 101.059502 52418.101562 109.064697 31016.109375 111.043999 50624.320312 113.059502 28877.699219 115.075203 265879.28125 124.112 103480.890625 125.059601 176332.1875 127.075302 159751.21875 129.069794 46282.339844 129.090897 55274.300781 141.091202 30220.419922 141.707108 24682.429688 142.122604 12844772.0 142.539993 24285.259766 143.1259 158729.84375 147.667404 36064.761719 147.677505 48481.980469 147.702301 37721.011719 155.085602 23502.619141 157.085907 195589.484375 157.101196 174950.65625 159.101593 149317.671875 160.133194 187500.4375 171.101303 48864.148438 171.117203 32691.5 199.112 25078.460938 203.106705 65396.378906 203.127899 229373.125 217.122406 38478.871094 748.500427 200920.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013940222 PEPMASS=440.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenthrin_CE15 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 INCHIAUX=OMFRMAHOUUJSGP-IRHGGOMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940222 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940222 SCANS=6441 52.9175 9165.179688 52.918499 11371.099609 52.918999 5804.52002 89.059601 8336.780273 181.101105 538708.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940223 PEPMASS=440.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenthrin_CE30 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 INCHIAUX=OMFRMAHOUUJSGP-IRHGGOMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940223 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940223 SCANS=6442 57.0695 5833.97998 89.059303 16014.959961 95.085197 4538.049805 109.100899 9071.480469 165.070007 12483.240234 166.077499 50503.71875 181.100998 390555.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013940224 PEPMASS=440.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenthrin_CE45 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 INCHIAUX=OMFRMAHOUUJSGP-IRHGGOMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940224 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940224 SCANS=6443 45.033298 10963.290039 52.917301 14989.009766 52.9189 6087.180176 52.919601 7730.290039 57.069698 11612.650391 89.059601 5505.680176 109.100899 8120.649902 153.069595 5654.390137 165.069595 40396.710938 166.077499 122411.351562 179.085495 5247.080078 181.100998 266073.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013940225 PEPMASS=440.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenthrin_CE60 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 INCHIAUX=OMFRMAHOUUJSGP-IRHGGOMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940225 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940225 SCANS=6444 45.033401 6280.149902 52.917599 19558.189453 52.9202 8853.040039 69.069603 9751.320312 95.085403 10942.030273 109.100998 8819.259766 153.069595 10751.330078 165.069702 91906.851562 166.077606 201668.078125 179.085297 15453.589844 181.101105 109968.117188 END IONS BEGIN IONS TITLE=CCMSLIB00013940226 PEPMASS=440.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenthrin_CE75 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 INCHIAUX=OMFRMAHOUUJSGP-IRHGGOMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940226 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940226 SCANS=6445 45.033298 9843.019531 52.918301 13183.900391 52.918999 11512.509766 57.069698 4750.180176 115.054001 4670.330078 141.069794 11788.969727 153.069504 11590.839844 165.069794 143069.59375 166.077606 211759.234375 179.085602 11632.009766 181.101196 32466.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013940227 PEPMASS=440.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bifenthrin_CE90 [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 INCHIAUX=OMFRMAHOUUJSGP-IRHGGOMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940227 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940227 SCANS=6446 45.033401 10084.650391 52.917 3517.280029 52.9175 4638.029785 52.917999 8696.150391 52.918701 5409.169922 52.919899 5933.669922 57.069698 4671.990234 115.054001 8392.360352 141.069305 12762.290039 153.070007 5551.560059 154.677094 5194.740234 164.061798 10048.349609 165.069702 179153.28125 166.077499 162378.65625 179.0858 11077.790039 END IONS BEGIN IONS TITLE=CCMSLIB00013940228 PEPMASS=440.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bifenthrin_CE25,38,59" [M+NH3+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 INCHI=InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 INCHIAUX=OMFRMAHOUUJSGP-IRHGGOMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940228 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940228 SCANS=6447 147.667999 14820.040039 147.678207 17824.740234 147.699997 15719.799805 147.710205 11016.740234 165.069702 180957.34375 166.077499 158337.921875 179.085403 7962.540039 181.100998 108719.84375 END IONS BEGIN IONS TITLE=CCMSLIB00013940229 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicotine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC[C@H]1C1=CN=CC=C1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940229 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940229 SCANS=6448 42.033699 5081.149902 42.891998 194.190002 45.033298 12252.799805 52.917 809.380005 52.917599 3813.97998 52.918201 4352.740234 52.9188 4442.180176 52.919399 3875.5 52.919899 1079.790039 57.069801 395.339996 80.049202 4172.490234 84.080498 10256.599609 84.959297 732.130005 91.955101 274.100006 105.069603 7715.220215 106.064903 21162.609375 107.072701 26935.210938 111.743103 235.960007 117.057098 28968.580078 120.080597 24972.609375 122.096199 381511.34375 123.080399 1272.439941 130.065002 27226.259766 132.080597 275238.53125 132.089996 421.920013 136.112106 2018.119995 148.100006 275.48999 162.607697 1123.650024 163.109497 204.789993 163.122894 1792177.625 163.138306 226.289993 163.640396 1095.189941 164.126297 1879.349976 167.055298 373.850006 END IONS BEGIN IONS TITLE=CCMSLIB00013940230 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicotine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC[C@H]1C1=CN=CC=C1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940230 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940230 SCANS=6449 42.0336 43144.539062 42.035702 552.630005 44.049301 2494.600098 45.033298 12713.700195 52.917301 513.539978 52.918301 1414.030029 52.919201 792.26001 52.919899 487.820007 55.934299 630.01001 77.0383 351.859985 79.053902 7268.209961 80.049202 7303.049805 84.080597 11731.519531 84.959602 614.840027 91.0541 1302.069946 93.069397 254.289993 95.048897 1762.689941 103.054001 4787.040039 105.0625 327.049988 105.069603 109068.4375 106.065002 23853.880859 107.072701 272243.125 115.054001 5931.919922 117.057098 229377.578125 120.080597 43653.761719 121.088501 3993.560059 122.096199 579910.6875 123.0802 15051.450195 123.100899 235.899994 130.065002 66551.648438 130.075699 243.610001 131.072906 4407.660156 132.080597 381020.09375 133.075806 2370.27002 136.112 3103.370117 148.099197 252.759995 163.122894 306629.625 END IONS BEGIN IONS TITLE=CCMSLIB00013940231 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Nicotine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC[C@H]1C1=CN=CC=C1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940231 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940231 SCANS=6450 42.0336 46250.019531 50.0149 26620.160156 51.022701 124403.203125 53.038399 6180.339844 63.022701 12828.25 65.0383 9513.179688 77.0383 53811.300781 79.054001 89442.71875 80.049301 6167.910156 89.0383 37758.25 90.046097 26727.679688 91.054001 6098.470215 95.048897 169651.046875 103.054001 47735.71875 105.044502 37235.71875 105.069603 46661.691406 106.064903 194925.984375 107.072701 140917.75 117.057098 109569.617188 120.080597 4896.850098 122.096298 3539.399902 130.065002 17712.660156 147.669006 18246.609375 147.677994 19127.490234 147.696793 17106.699219 147.703903 15164.839844 147.710098 7662.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013940232 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicotine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC[C@H]1C1=CN=CC=C1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940232 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940232 SCANS=6451 42.032001 288.380005 42.0336 64986.621094 44.049301 4560.370117 45.033298 6325.209961 52.9175 6226.240234 52.918598 6531.459961 52.919601 5268.390137 55.9342 1756.050049 77.038399 7121.919922 79.049301 739.929993 79.054001 65376.140625 80.049202 8141.790039 84.080498 10763.80957 90.046402 476.769989 91.054001 4214.259766 92.0494 572.47998 93.069801 805.840027 94.064903 251.539993 95.048897 24775.150391 95.085403 1159.349976 103.054001 43520.839844 105.044403 2682.73999 105.0625 333.630005 105.069702 269408.03125 106.064903 50124.96875 107.0728 573528.1875 115.0541 8677.639648 117.057098 391255.46875 120.080597 32415.730469 121.088501 6404.879883 122.096298 207639.59375 123.080299 14607.179688 129.103302 237.070007 130.065002 69497.492188 131.072906 9182.679688 132.080704 135325.453125 133.075806 3692.840088 134.060303 469.369995 147.091003 1078.01001 163.123001 19075.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013940233 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicotine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC[C@H]1C1=CN=CC=C1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940233 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940233 SCANS=6452 42.0336 71310.25 77.0383 31500.019531 79.054001 149897.78125 80.049202 8572.679688 90.046204 11756.820312 95.048897 101037.851562 103.054001 102118.351562 105.044502 20853.109375 105.069603 206127.09375 106.064903 165910.09375 107.072701 509906.96875 117.057098 344766.3125 120.080597 15403.75 122.096199 33637.5 130.065002 56137.089844 132.080597 20251.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013940234 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicotine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC[C@H]1C1=CN=CC=C1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940234 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940234 SCANS=6453 42.0336 66194.507812 51.022701 17130.179688 52.918201 8115.209961 52.919201 7220.680176 65.038399 6541.709961 77.0383 69823.46875 79.054001 164243.796875 80.049202 7308.660156 89.038399 11371.780273 90.046204 45453.050781 91.054001 7506.02002 95.048897 202711.015625 103.054001 105337.71875 105.044502 43668.960938 105.069702 77230.398438 106.064903 339381.65625 107.072701 271139.59375 117.057098 224183.796875 120.080704 9416.089844 130.065002 37531.171875 END IONS BEGIN IONS TITLE=CCMSLIB00013940235 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Nicotine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CCC[C@H]1C1=CN=CC=C1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940235 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940235 SCANS=6454 42.0336 61322.089844 44.049301 5057.5 51.022701 52953.078125 52.9179 10159.349609 52.919201 7662.540039 53.038399 4627.790039 65.038399 14494.599609 77.0383 103494.148438 79.054001 123627.203125 80.049202 6137.169922 89.0383 40774.589844 90.046204 73790.289062 91.054001 8546.360352 95.048897 268308.15625 103.054001 68047.90625 105.044502 57597.878906 105.069603 20564.990234 106.064903 409203.375 107.072701 100876.648438 117.057098 113239.5 120.080597 7069.189941 130.065002 21890.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013940236 PEPMASS=250.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clothianidin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) INCHIAUX=PGOOBECODWQEAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940236 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940236 SCANS=6455 110.0709 41140.441406 113.016502 90953.84375 131.966705 794867.0625 146.977707 20033.970703 168.046295 212289.65625 169.054092 894721.625 174.972397 23732.269531 206.014999 16536.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013940237 PEPMASS=250.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clothianidin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) INCHIAUX=PGOOBECODWQEAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940237 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940237 SCANS=6456 110.0709 184837.1875 111.078796 53184.261719 113.016502 272934.1875 131.966705 865818.75 146.977493 30645.830078 168.046295 79273.203125 169.054092 529938.5 174.972595 25579.380859 END IONS BEGIN IONS TITLE=CCMSLIB00013940238 PEPMASS=250.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clothianidin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) INCHIAUX=PGOOBECODWQEAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940238 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940238 SCANS=6457 44.979198 14323.769531 52.9179 11059.459961 57.044498 13747.860352 70.994698 68712.351562 86.0056 25329.539062 110.070999 254388.0 111.078796 147036.671875 113.016502 352954.0 119.966698 11497.509766 131.966705 715720.375 142.043198 25043.890625 146.977493 30449.210938 147.985596 11181.830078 153.022598 11759.589844 167.038498 10663.120117 168.046295 15488.959961 169.054092 180469.859375 174.972504 15312.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013940239 PEPMASS=250.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clothianidin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) INCHIAUX=PGOOBECODWQEAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940239 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940239 SCANS=6458 44.979099 45963.660156 54.0336 19223.830078 57.044498 21434.75 70.994698 130558.65625 86.0056 52328.210938 96.055298 32305.029297 110.070999 206886.765625 111.078796 164438.296875 113.016502 313092.375 119.966698 17277.599609 131.966705 488548.875 146.9776 20967.570312 169.054001 34221.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013940240 PEPMASS=250.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clothianidin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) INCHIAUX=PGOOBECODWQEAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940240 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940240 SCANS=6459 43.0289 14143.25 44.979198 95176.109375 54.0336 25180.519531 57.044498 35107.558594 69.044502 22041.119141 70.994698 165844.140625 83.060097 14453.450195 86.0056 83114.132812 87.994598 17084.369141 96.055397 71127.179688 110.070999 150778.546875 111.078903 105669.671875 113.016602 187065.4375 119.966797 15793.580078 131.966797 268517.15625 132.974594 13528.80957 146.977493 11527.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013940241 PEPMASS=250.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Clothianidin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) INCHIAUX=PGOOBECODWQEAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940241 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940241 SCANS=6460 42.033699 12904.629883 43.0289 17355.080078 44.979198 145372.234375 52.918201 17428.490234 52.919601 5518.459961 54.0336 42221.609375 55.0415 12209.650391 57.044498 40895.820312 58.994801 13356.990234 59.990101 4098.339844 61.979 5318.689941 68.036797 4391.919922 69.044502 24711.189453 70.994698 141576.140625 71.989899 4356.149902 78.940102 13433.19043 81.044502 7032.430176 82.0522 5145.540039 83.060097 13919.379883 86.0056 100349.296875 87.994499 22103.070312 96.055397 84088.390625 97.039597 9973.219727 98.005699 8139.22998 99.001099 4188.680176 110.071098 102897.171875 111.078903 46986.25 113.016602 90232.539062 118.9589 4538.040039 119.966797 14165.889648 126.012199 4249.120117 131.966705 120947.09375 132.974594 8709.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940242 PEPMASS=250.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Clothianidin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) INCHIAUX=PGOOBECODWQEAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940242 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940242 SCANS=6461 44.979198 106413.867188 52.918301 8617.879883 54.0336 32869.351562 55.041401 7445.799805 57.044498 29307.619141 58.994801 11181.219727 59.990002 5549.209961 61.979 8319.049805 69.044502 16582.859375 70.994797 82597.320312 78.940201 17011.460938 81.044296 3383.850098 83.060097 6257.22998 83.989998 4534.899902 86.005699 49331.371094 87.994904 8214.980469 96.055397 39598.878906 97.039398 6311.799805 110.070999 96182.578125 111.078903 57779.761719 113.016602 113244.289062 119.967003 6211.140137 131.966797 181820.609375 132.974503 9657.790039 146.977707 8177.060059 147.665298 12927.30957 147.675507 16233.55957 147.696701 17853.470703 147.706696 14295.80957 169.054199 10190.400391 END IONS BEGIN IONS TITLE=CCMSLIB00013940243 PEPMASS=303.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Allethrin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C INCHI=InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 INCHIAUX=ZCVAOQKBXKSDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940243 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940243 SCANS=6462 57.069698 97801.78125 69.069702 42648.53125 71.085297 63419.441406 79.0541 119763.773438 81.069702 131071.070312 85.100899 46370.75 93.069702 452692.71875 95.085403 126946.148438 105.069801 41685.28125 107.085403 339955.0625 109.064697 81995.75 109.101097 107473.523438 119.085503 55357.609375 121.064697 70923.921875 121.101097 1048845.125 123.116699 721506.0625 125.059601 57428.75 133.101105 57955.898438 135.080399 787260.0625 135.116806 39075.710938 137.095993 357763.96875 139.111694 213446.015625 143.085495 63436.988281 145.101105 52093.058594 147.116806 57614.03125 149.095993 724580.25 151.111694 99046.179688 157.101105 116490.039062 159.116806 96951.421875 161.0961 42364.230469 161.132507 66656.242188 163.111694 100465.703125 167.106705 348552.46875 169.122299 40323.480469 171.116806 40995.960938 173.132507 68984.507812 175.111694 41092.96875 183.116898 38201.25 185.132401 66140.320312 187.111694 36197.230469 189.127396 39364.628906 197.132507 37502.558594 199.148102 76809.757812 201.127396 126553.890625 203.143097 152988.453125 215.143097 74612.679688 215.179504 48712.988281 217.158707 31854.589844 239.179398 50906.738281 257.190002 176196.1875 285.185089 71343.328125 303.195496 172978.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013940244 PEPMASS=303.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Allethrin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C INCHI=InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 INCHIAUX=ZCVAOQKBXKSDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940244 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940244 SCANS=6463 41.038502 23692.390625 43.0177 33930.699219 43.0541 23958.009766 45.033298 30799.179688 55.0177 18876.580078 55.0541 25773.910156 57.069698 109169.796875 59.048901 37561.230469 67.0541 47235.578125 69.033401 21157.849609 69.069702 67713.421875 71.085197 47749.039062 79.0541 234949.546875 81.069702 255325.9375 83.049004 31165.099609 83.085403 18147.740234 85.064697 14077.879883 85.100899 22040.929688 91.0541 102017.53125 93.069801 398459.0 95.049004 33397.738281 95.085403 152341.015625 97.064697 28367.25 105.069801 109409.648438 107.049103 32166.550781 107.085403 362442.75 109.064697 180836.140625 109.101097 89648.53125 111.043999 28941.230469 115.054199 16357.839844 117.069801 55314.238281 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PEPMASS=303.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Allethrin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C INCHI=InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 INCHIAUX=ZCVAOQKBXKSDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940245 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940245 SCANS=6464 41.038399 47242.851562 43.017601 54555.550781 43.054001 33440.011719 45.033298 30336.830078 52.917801 16755.660156 55.017601 26111.509766 55.054001 50538.488281 57.069599 99908.890625 59.048901 38523.410156 65.038399 16367.120117 67.054001 98129.992188 69.033203 29709.789062 69.069603 83936.523438 71.085297 25194.339844 77.038399 21318.050781 79.054001 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27946.779297 201.127502 17056.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013940246 PEPMASS=303.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Allethrin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C INCHI=InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 INCHIAUX=ZCVAOQKBXKSDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940246 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940246 SCANS=6465 41.038399 66950.601562 43.0177 65992.421875 43.054001 39622.421875 45.033298 27817.060547 55.017601 25773.730469 55.054001 79614.96875 57.069599 78958.6875 59.048901 35871.769531 65.038399 39677.589844 67.054001 138492.4375 69.033203 31035.109375 69.069603 77332.351562 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22177.660156 161.095993 18296.810547 END IONS BEGIN IONS TITLE=CCMSLIB00013940247 PEPMASS=303.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Allethrin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C INCHI=InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 INCHIAUX=ZCVAOQKBXKSDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940247 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940247 SCANS=6466 41.038399 84245.25 43.0177 72236.34375 43.054001 35695.148438 45.033298 24482.640625 51.0228 14780.929688 52.918201 20803.199219 53.038399 23523.789062 55.017601 22451.640625 55.054001 106698.953125 57.069599 51688.648438 59.048901 31753.169922 65.0383 79775.328125 67.054001 156437.0625 69.033203 26544.689453 69.069603 60022.058594 77.0383 89495.476562 79.054001 528538.1875 81.069603 297084.28125 83.048897 26363.619141 85.064499 28708.519531 91.054001 748764.4375 92.061798 12641.110352 93.069702 281687.09375 95.048897 241673.484375 95.085297 78003.53125 97.064598 24816.509766 103.054001 71995.578125 105.044601 42382.558594 105.069702 448086.75 106.077499 23274.150391 107.048897 35319.46875 107.085297 84738.882812 109.064598 197838.671875 109.100998 11788.30957 115.054001 91635.492188 116.061897 27978.589844 117.069702 51922.339844 119.060204 16673.800781 119.085403 113548.40625 121.064598 166650.296875 121.100998 114850.65625 123.080299 31897.25 128.061905 39744.691406 129.069702 50886.910156 130.077606 15239.19043 131.085403 45319.148438 133.064606 13351.179688 133.100998 28124.980469 135.080307 14131.929688 141.069702 28534.970703 142.077606 34623.660156 143.085495 37584.191406 144.093201 12606.679688 145.064697 16797.640625 145.101105 23673.369141 147.080399 21113.160156 153.069794 11220.549805 155.085495 18783.699219 156.093307 12683.839844 157.101105 15513.900391 159.080399 17203.060547 167.080093 19295.300781 245.107193 11135.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013940248 PEPMASS=303.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Allethrin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C INCHI=InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 INCHIAUX=ZCVAOQKBXKSDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940248 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940248 SCANS=6467 41.038399 94211.492188 43.0177 75661.0 43.054001 28450.589844 45.033298 21260.300781 51.022701 26592.089844 52.9179 15216.820312 52.919498 11666.799805 53.038399 35643.761719 55.017601 20721.189453 55.054001 116176.296875 57.069599 29161.160156 59.048901 27464.330078 65.0383 143400.703125 67.054001 152936.0 69.033203 18935.859375 69.069603 36174.320312 77.0383 142997.859375 79.054001 534142.5625 81.069603 199684.484375 83.048897 15909.429688 85.064499 19899.529297 91.054001 823323.5625 92.061798 14109.75 93.069603 170921.9375 94.0411 18334.759766 95.048897 375659.28125 95.085297 40142.210938 97.064598 12334.759766 103.054001 105925.859375 105.044502 70818.679688 105.069603 355227.625 106.077499 20710.699219 107.048897 30414.769531 107.085297 34948.398438 109.064598 106407.96875 115.054001 108912.210938 116.061897 31821.990234 117.069702 47679.019531 119.085403 82388.773438 121.064598 84745.976562 121.100998 33300.210938 123.080299 13162.419922 128.061905 59375.648438 129.069702 59574.628906 130.077499 15829.55957 131.085403 29375.669922 133.100998 14311.549805 141.069702 40054.53125 142.077606 30294.320312 143.085403 29098.439453 145.064697 20694.210938 145.100998 11680.509766 147.080307 11987.110352 153.069794 16617.119141 155.085403 16313.089844 159.080399 11670.900391 167.072693 16175.519531 168.067795 11573.629883 END IONS BEGIN IONS TITLE=CCMSLIB00013940249 PEPMASS=303.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Allethrin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C INCHI=InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 INCHIAUX=ZCVAOQKBXKSDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940249 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940249 SCANS=6468 51.022701 58343.179688 53.038399 30389.960938 55.017601 17204.140625 55.054001 70580.039062 57.069599 31709.5 59.048901 21145.830078 65.0383 149171.234375 67.054001 105725.992188 69.033203 19115.880859 69.069603 37675.800781 77.0383 161008.65625 79.054001 398119.4375 81.069603 202105.15625 83.048897 18844.419922 85.064499 16746.529297 91.054001 617791.25 93.069702 214874.46875 94.0411 16576.800781 95.048897 322757.4375 95.085297 62694.03125 97.064598 18642.240234 103.054001 65360.710938 105.044601 61866.730469 105.069702 286030.15625 107.049004 30557.089844 107.085403 93459.03125 109.064598 155452.4375 109.100998 15195.330078 115.054001 117975.71875 116.061897 22433.460938 117.069702 48310.730469 119.085403 79493.921875 121.064598 144494.4375 121.100998 161747.796875 123.080299 26521.570312 123.116699 24193.890625 128.061905 64658.648438 129.069794 43200.609375 131.085403 35940.878906 133.100998 25589.759766 135.080307 25464.349609 137.095993 14907.900391 141.069794 35496.800781 142.077606 27018.0 143.085495 28578.630859 145.064804 18344.929688 145.101105 22466.480469 147.080399 16424.550781 147.666595 22491.919922 147.676804 26925.5 147.698105 28293.990234 147.708496 22846.109375 149.095993 23717.019531 155.085495 15490.910156 157.101105 16316.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013940250 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acequinocyl_CE15 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 INCHIAUX=QDRXWCAVUNHOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940250 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940250 SCANS=6469 45.033401 14174.389648 52.916801 4214.330078 52.917702 5044.140137 52.9189 17022.660156 52.9193 2718.310059 52.919701 2126.419922 52.9202 2784.620117 57.069599 47421.019531 58.073002 4120.430176 59.048901 30704.900391 69.069603 6250.450195 71.085197 48805.730469 72.0886 3377.790039 83.085403 6178.609863 85.100899 40024.601562 86.104301 3378.139893 87.0802 3108.139893 89.059402 35240.449219 95.085602 2879.580078 97.100899 10919.360352 103.075203 5583.620117 109.100998 14867.200195 111.116699 6252.459961 117.090698 12163.070312 123.080299 3257.419922 123.116699 15684.650391 133.085602 7162.459961 360.323486 7477.589844 361.327515 41281.519531 365.209198 7869.180176 406.329712 18345.560547 407.218811 48312.890625 407.258606 40245.371094 407.333191 69359.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013940251 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acequinocyl_CE30 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 INCHIAUX=QDRXWCAVUNHOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940251 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940251 SCANS=6470 43.0541 8351.160156 45.033298 22614.199219 52.919601 3607.840088 57.069599 74078.140625 58.073101 4709.649902 59.048901 32583.25 69.069603 21755.0 71.085197 63413.148438 72.0886 4675.100098 81.069603 7681.290039 83.085297 16770.300781 85.100899 42140.96875 86.104103 6280.259766 89.059402 30299.779297 95.085297 16800.349609 97.100998 12482.589844 109.100899 26267.679688 111.116402 5187.290039 119.085403 3193.77002 123.080101 2890.040039 123.1166 22896.650391 149.132004 3254.27002 361.326904 11024.830078 407.256714 50576.238281 END IONS BEGIN IONS TITLE=CCMSLIB00013940252 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acequinocyl_CE45 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 INCHIAUX=QDRXWCAVUNHOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940252 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940252 SCANS=6471 41.038399 6707.419922 43.017601 1907.160034 43.0541 13798.099609 45.033298 25192.439453 52.917198 12962.129883 52.918999 11855.0 52.9198 8638.0 55.054001 5275.060059 57.069599 80211.03125 58.073002 5439.060059 59.048901 28465.519531 69.069603 25402.359375 71.085197 48959.890625 72.088799 4349.370117 81.069702 10766.25 83.085297 13271.759766 85.100899 28581.089844 86.104401 1827.349976 89.059502 17314.939453 91.0541 6256.169922 95.085297 21064.710938 97.101097 6709.910156 107.085403 4965.620117 109.100998 25039.869141 119.085297 21161.830078 120.0886 5742.620117 121.100998 6518.709961 123.1166 12731.889648 154.678497 1287.699951 196.112106 20255.919922 197.115402 13444.019531 407.256805 35230.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940253 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acequinocyl_CE60 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 INCHIAUX=QDRXWCAVUNHOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940253 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940253 SCANS=6472 41.038399 15432.339844 43.0177 4732.350098 43.054001 17214.410156 45.033298 26091.929688 52.917198 7680.919922 52.918701 19011.039062 52.919899 3798.439941 55.054001 15176.19043 57.069599 77832.757812 58.073002 6655.430176 59.048901 24337.509766 67.0541 4015.219971 69.069603 26262.580078 71.085197 33150.761719 81.069603 16189.099609 83.085297 8684.400391 85.100998 7664.600098 89.059402 3502.830078 91.054001 33644.078125 92.057198 3094.899902 95.085297 23528.480469 107.085297 1941.699951 109.100899 19129.710938 119.085403 28383.060547 120.088501 3915.649902 121.100899 3038.72998 123.1166 5165.640137 154.662201 4785.430176 196.111893 59903.71875 197.115295 49381.929688 407.256805 1916.170044 END IONS BEGIN IONS TITLE=CCMSLIB00013940254 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acequinocyl_CE75 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 INCHIAUX=QDRXWCAVUNHOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940254 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940254 SCANS=6473 41.038399 21026.509766 43.0177 4296.259766 43.0541 19864.529297 45.033298 28454.439453 52.9174 8658.080078 52.918499 12674.830078 52.9198 6939.600098 55.054001 21047.720703 57.069599 66901.09375 58.073002 4096.740234 59.049 18296.080078 67.054001 13907.330078 69.069702 21377.070312 71.085297 19653.160156 79.054001 2926.820068 81.069702 19217.710938 83.085197 3279.929932 91.053902 40627.910156 92.057198 5632.100098 93.069801 2608.689941 95.085297 18915.560547 103.054001 2199.26001 107.085403 1388.97998 109.100899 7544.629883 118.065002 4427.439941 119.085297 9978.759766 154.662094 2402.090088 154.6763 1902.550049 180.078506 1453.640015 196.112 62256.179688 197.115402 50472.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013940255 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Acequinocyl_CE90 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 INCHIAUX=QDRXWCAVUNHOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940255 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940255 SCANS=6474 41.038399 25246.589844 43.0177 10395.070312 43.054001 18141.369141 45.033298 21875.240234 52.917702 13019.480469 52.918598 1813.619995 52.919498 13904.839844 55.054001 23389.099609 57.069698 51632.058594 58.073101 4220.299805 59.048901 12308.019531 67.054001 13553.740234 69.069702 16405.019531 71.085297 3594.620117 79.054199 3500.419922 81.069702 15038.049805 91.054001 42480.671875 92.057404 6648.600098 93.069397 3624.72998 95.085403 11059.429688 103.054001 15508.269531 104.057404 3212.5 107.085403 1461.709961 109.100899 1269.810059 118.064903 18161.169922 119.068398 2422.919922 154.662704 1061.790039 154.6772 3171.840088 181.087799 5624.509766 182.092804 1817.300049 196.111893 32593.669922 197.115402 27752.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013940256 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acequinocyl_CE25,38,59" [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 INCHIAUX=QDRXWCAVUNHOGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940256 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940256 SCANS=6475 55.054001 12590.019531 57.069599 38693.730469 57.072701 1236.23999 59.048901 9766.540039 67.053902 9100.94043 69.069702 13109.349609 71.085297 16725.529297 79.053902 2816.47998 81.069504 11297.860352 83.085197 2201.419922 85.1008 3289.120117 91.053902 38325.921875 92.057404 4611.069824 95.085197 14631.629883 97.100998 1251.319946 103.054001 13704.379883 109.100998 10189.370117 118.064697 5838.22998 119.085197 14165.349609 120.088699 1446.459961 147.664597 15412.870117 147.672607 22439.279297 147.679504 11283.620117 147.696106 27066.050781 147.699905 1505.099976 147.706207 23974.550781 147.7108 1266.97998 147.714798 7847.509766 181.0858 1939.939941 196.111893 40708.761719 197.115204 35055.570312 407.256897 46036.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013940257 PEPMASS=318.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=LMNZTLDVJIUSHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940257 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940257 SCANS=6476 52.917599 3624.070068 52.9188 18712.419922 52.919998 3736.01001 76.031197 3114.060059 133.028305 3118.77002 142.992294 29048.400391 159.539902 4037.899902 160.0392 5257006.5 160.541702 3311.790039 161.042801 12191.620117 176.016998 7459.740234 178.049896 24738.199219 192.065903 3044.570068 END IONS BEGIN IONS TITLE=CCMSLIB00013940258 PEPMASS=318.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=LMNZTLDVJIUSHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940258 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940258 SCANS=6477 77.038498 6536.560059 95.048897 20032.060547 104.025597 6743.720215 104.049202 11517.55957 105.033203 46450.488281 130.028595 41817.699219 132.044205 15216.709961 133.028198 271805.53125 142.992401 27691.130859 160.0392 4655587.0 161.042801 9151.139648 END IONS BEGIN IONS TITLE=CCMSLIB00013940259 PEPMASS=318.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=LMNZTLDVJIUSHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940259 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940259 SCANS=6478 77.0383 91098.390625 95.048798 224940.125 104.025497 62179.738281 104.049202 45586.78125 105.033203 242487.46875 105.044502 45663.070312 130.028503 100559.351562 130.039597 20966.669922 132.044205 39469.179688 133.028198 694026.1875 160.0392 3490605.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940260 PEPMASS=318.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=LMNZTLDVJIUSHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940260 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940260 SCANS=6479 51.022701 96430.15625 52.918701 15250.950195 77.0383 238731.859375 95.048798 480619.75 102.033699 15083.929688 104.025398 119340.882812 104.049202 70886.828125 105.033203 393038.125 105.044502 110144.171875 120.044296 19704.089844 130.028595 154239.25 130.039703 39858.0 132.044205 67375.242188 133.028198 1060471.625 160.039307 1964427.75 END IONS BEGIN IONS TITLE=CCMSLIB00013940261 PEPMASS=318.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=LMNZTLDVJIUSHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940261 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940261 SCANS=6480 50.0149 27194.269531 51.022701 247912.546875 52.917702 15804.580078 66.046097 32839.789062 76.030502 27977.699219 77.0383 346937.5 95.048798 701951.875 102.0336 23613.849609 104.025398 171730.0625 104.049202 87620.226562 105.033203 564875.5 105.044502 156879.890625 120.044296 34707.910156 130.028595 146446.1875 130.039795 60020.800781 132.044296 60914.429688 133.028198 949179.25 160.039307 746140.375 END IONS BEGIN IONS TITLE=CCMSLIB00013940262 PEPMASS=318.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Phosmet_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=LMNZTLDVJIUSHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940262 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940262 SCANS=6481 50.0149 68068.867188 51.022701 418602.15625 52.919201 13461.200195 66.046097 44104.421875 75.022598 21232.410156 76.030502 48322.128906 77.0383 441895.5625 94.0411 20174.830078 95.048798 880997.125 102.0336 28324.369141 104.025398 198045.40625 104.049202 70821.59375 105.033203 515333.6875 105.044502 197031.140625 120.044197 43487.351562 130.028595 84332.132812 130.039902 72567.179688 132.044296 29817.089844 133.028198 512434.6875 160.039307 191482.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013940263 PEPMASS=318.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Phosmet_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)SCN1C(=O)C2=C(C=CC=C2)C1=O INCHI=InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3 INCHIAUX=LMNZTLDVJIUSHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940263 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940263 SCANS=6482 50.014801 118124.789062 51.022598 366704.96875 66.046097 37712.601562 74.014801 12298.639648 75.022598 23072.630859 76.030403 43686.390625 77.0382 277073.4375 94.041 18786.390625 95.048798 582125.6875 102.033699 19403.330078 104.025398 118960.5 104.049202 47626.191406 105.033203 300794.40625 105.044403 139208.84375 120.044197 25431.429688 130.028503 79141.710938 130.039795 46892.539062 132.044205 29276.050781 133.028198 499071.375 147.666504 17511.800781 147.675995 21477.349609 147.697403 22284.369141 147.707306 16635.640625 160.0392 909128.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013940264 PEPMASS=368.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-ethyl_CE15 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O INCHI=InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 INCHIAUX=RQVGAIADHNPSME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940264 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940264 SCANS=6483 52.917599 6778.899902 52.918301 10181.900391 52.919899 6371.259766 77.039001 5872.470215 95.049004 44286.0 104.049301 125841.789062 105.033401 47194.101562 105.0448 7832.419922 120.044296 49673.628906 132.044296 2967432.75 133.047607 4922.560059 138.054993 7812.52002 148.0215 82121.679688 150.054901 841679.375 154.026093 9901.070312 160.050507 618485.625 164.070694 31180.800781 200.067993 10028.219727 368.026703 28824.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013940265 PEPMASS=368.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-ethyl_CE30 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O INCHI=InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 INCHIAUX=RQVGAIADHNPSME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940265 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940265 SCANS=6484 51.0229 5284.819824 77.0383 79997.578125 95.048798 227919.484375 104.049202 542709.875 105.033203 280102.5 105.044502 46454.171875 114.961098 12979.900391 120.044197 40889.898438 130.039902 10363.589844 131.669205 1437.609985 132.044296 3203931.5 132.420807 1861.089966 133.047607 5184.450195 142.938507 8823.469727 148.0215 42086.949219 150.054901 330784.75 154.677094 1522.189941 160.050507 42728.980469 164.070602 3827.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013940266 PEPMASS=368.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-ethyl_CE45 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O INCHI=InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 INCHIAUX=RQVGAIADHNPSME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940266 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940266 SCANS=6485 77.0383 257798.984375 95.048798 715901.5625 104.049202 829004.25 105.033203 657376.625 105.044502 156300.953125 120.044197 38416.519531 130.039795 52381.101562 132.044296 1691214.25 150.054901 159093.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013940267 PEPMASS=368.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-ethyl_CE60 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O INCHI=InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 INCHIAUX=RQVGAIADHNPSME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940267 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940267 SCANS=6486 51.022701 57209.199219 77.0383 479002.1875 95.048897 1269330.75 104.049301 608280.375 105.033302 713303.125 105.044502 281323.21875 114.961197 31361.519531 120.044197 51558.171875 130.039795 88126.382812 132.044205 660229.9375 150.054901 55346.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013940268 PEPMASS=368.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-ethyl_CE75 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O INCHI=InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 INCHIAUX=RQVGAIADHNPSME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940268 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940268 SCANS=6487 51.022701 146889.234375 77.0383 671580.625 95.048897 1593681.25 102.0336 32732.679688 104.049202 308714.15625 105.033302 483494.84375 105.044502 365566.40625 114.961098 39349.640625 120.044197 63457.800781 130.039795 100770.617188 132.044205 217130.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013940269 PEPMASS=368.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Azinphos-ethyl_CE90 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O INCHI=InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 INCHIAUX=RQVGAIADHNPSME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940269 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940269 SCANS=6488 51.022701 315076.03125 77.0383 769123.25 95.048897 1579031.75 102.0336 53809.261719 104.049301 140131.5 105.033302 251461.75 105.044502 356650.9375 114.961197 39159.238281 120.044197 52031.589844 130.039795 78413.070312 132.044296 61079.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013940270 PEPMASS=368.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Azinphos-ethyl_CE25,38,59" [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O INCHI=InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 INCHIAUX=RQVGAIADHNPSME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940270 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940270 SCANS=6489 77.0383 459358.125 95.048897 1176892.875 102.0336 28064.339844 104.049301 329883.84375 105.033302 373458.75 105.044502 276043.5625 114.961098 32392.449219 120.044197 39118.488281 130.039795 61865.210938 132.044296 400528.0625 150.054901 57101.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013940271 PEPMASS=301.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prallethrin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C INCHI=InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 INCHIAUX=SMKRKQBMYOFFMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940271 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940271 SCANS=6490 105.069603 279926.875 121.100899 65218.859375 123.1166 383127.53125 133.064606 292080.125 149.095901 43664.511719 151.111496 99447.929688 169.122192 67637.929688 170.096298 85251.203125 184.075897 45862.140625 185.080002 71639.570312 186.081604 107197.632812 197.082596 73829.898438 198.088104 146565.1875 199.089798 143746.359375 213.102097 234049.984375 214.105499 327720.75 215.108398 565197.8125 257.155701 39000.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013940272 PEPMASS=301.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prallethrin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C INCHI=InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 INCHIAUX=SMKRKQBMYOFFMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940272 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940272 SCANS=6491 69.069603 34773.199219 79.053902 82777.039062 81.069603 82794.0625 95.048798 35319.699219 95.085197 24257.609375 103.053902 49636.148438 105.069603 348675.8125 121.100899 63735.261719 123.1166 259542.171875 133.064606 114445.929688 149.095993 30735.189453 151.111496 26003.25 153.069199 42616.351562 154.072495 31805.810547 156.080704 43219.960938 157.084 45389.359375 158.087296 41524.308594 170.096207 81631.421875 184.0755 54100.878906 185.078903 72635.609375 185.093201 23397.560547 186.081604 86751.429688 186.095505 35331.371094 196.075699 45808.609375 197.081802 142977.734375 198.085297 192334.390625 199.089706 221552.625 213.102203 39290.710938 214.105606 52330.808594 215.108597 94243.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013940273 PEPMASS=301.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prallethrin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C INCHI=InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 INCHIAUX=SMKRKQBMYOFFMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940273 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940273 SCANS=6492 41.038399 22647.140625 43.054001 20621.660156 52.9193 18025.400391 55.017601 17721.679688 55.054001 19080.550781 67.053902 23150.369141 69.069603 29968.160156 77.0383 24951.089844 79.053902 150987.8125 81.069504 116992.328125 91.053902 21241.070312 93.069603 21170.039062 95.048798 72943.742188 95.085197 27481.349609 103.053902 87111.132812 105.069603 264746.96875 109.064499 21911.759766 115.054001 18132.599609 121.064499 21945.800781 121.100899 43835.011719 123.116501 108823.71875 133.064499 32104.009766 141.069595 16581.050781 152.061905 42760.441406 153.068405 72804.25 154.071503 53778.058594 155.076294 28879.839844 156.080597 94471.976562 157.083893 97773.421875 158.087296 80276.1875 169.064407 24173.109375 170.068893 32585.080078 170.0961 41568.460938 171.072403 37299.789062 184.074905 20547.890625 184.088593 23617.519531 185.077805 17338.080078 185.091904 34970.25 186.080307 19465.800781 186.094803 49463.28125 196.075607 97357.710938 197.079895 166286.953125 198.082901 224622.640625 199.0896 93553.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013940274 PEPMASS=301.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prallethrin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C INCHI=InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 INCHIAUX=SMKRKQBMYOFFMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940274 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940274 SCANS=6493 41.038399 31461.779297 43.017601 11928.650391 43.054001 21290.400391 52.918301 16130.860352 55.017601 14848.839844 55.054001 24953.480469 67.053902 29219.339844 69.069603 22800.150391 77.0383 44869.519531 79.053902 192388.171875 81.069603 105268.78125 91.053902 39612.691406 93.069603 21211.419922 95.048897 122724.773438 95.085197 20821.630859 103.053902 100932.273438 105.044502 24956.939453 105.069603 157593.171875 109.064598 18015.529297 115.054001 29357.859375 121.064598 15971.049805 121.100998 20604.960938 123.1166 31199.300781 128.061905 32518.429688 129.0672 18515.519531 141.069702 57109.828125 142.073502 41777.230469 143.076508 26341.070312 152.061905 86088.398438 153.067001 80179.382812 154.069595 64714.351562 155.076508 18101.220703 156.080704 94448.03125 157.084 93378.539062 158.087402 69853.601562 167.073105 13785.400391 169.064499 48553.351562 170.068405 62330.460938 171.071594 67758.429688 184.074707 11625.629883 185.091904 16373.980469 186.094696 23602.75 196.075607 105625.273438 197.079193 152826.171875 198.082001 226921.6875 199.0896 19401.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013940275 PEPMASS=301.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prallethrin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C INCHI=InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 INCHIAUX=SMKRKQBMYOFFMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940275 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940275 SCANS=6494 41.038399 36051.238281 43.0177 12333.339844 43.054001 19285.099609 51.022701 20313.740234 55.017601 11339.230469 55.054001 27225.849609 65.0383 16151.870117 67.054001 27321.0 69.069603 15201.570312 77.0383 66793.421875 79.054001 183940.234375 81.069603 77201.359375 91.054001 53679.839844 93.069702 15384.570312 95.048897 168125.296875 95.085297 12483.179688 102.046204 23284.689453 103.054001 88165.210938 105.044502 37649.488281 105.069603 86620.46875 109.064598 10925.040039 115.054001 53188.871094 116.057503 24903.810547 128.061798 54023.109375 129.066193 31544.519531 130.069305 15011.219727 141.069702 110661.6875 142.073303 98050.507812 143.076508 66955.070312 145.064606 13200.120117 152.061905 98815.273438 153.066101 79030.570312 154.068802 66005.78125 156.080704 66415.210938 157.084 56130.929688 158.087402 42858.339844 167.073105 17249.939453 168.079498 12092.889648 169.064499 43125.628906 170.068298 52504.25 171.071503 58731.800781 196.075699 78879.289062 197.079102 109127.820312 198.081894 166412.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013940276 PEPMASS=301.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Prallethrin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C INCHI=InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 INCHIAUX=SMKRKQBMYOFFMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940276 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940276 SCANS=6495 41.038399 59737.070312 43.0177 18846.339844 43.0541 23939.199219 51.0228 54102.460938 52.919201 17958.369141 53.038399 13385.759766 55.0177 13622.219727 55.054001 31707.980469 65.038399 33646.269531 67.054001 32058.380859 69.069702 11285.110352 77.0383 121596.296875 79.054001 221893.859375 81.069603 68429.5 91.054001 89898.539062 93.069702 15732.349609 95.048897 293785.625 102.046204 67066.242188 103.048897 15030.150391 103.0541 78447.820312 104.052902 15942.360352 105.044601 66008.28125 105.069702 59091.53125 115.0541 151595.4375 116.057503 91371.867188 117.060799 39247.828125 127.054001 12778.759766 128.061798 95794.3125 129.065903 62176.628906 130.069 31967.580078 139.054199 13414.679688 141.069794 215181.40625 142.073303 203773.265625 143.076508 139619.71875 145.064697 28955.240234 146.0681 19694.060547 152.061905 134138.578125 153.065796 103923.070312 154.068604 90212.21875 156.080795 57708.769531 157.084 37051.140625 158.087402 25960.330078 167.072906 30334.199219 168.078995 23529.679688 169.064499 45486.480469 169.082001 21058.339844 170.068207 50337.449219 170.086594 12636.230469 171.071396 54750.71875 196.075699 58701.328125 197.078995 84109.28125 198.081894 127850.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013940277 PEPMASS=301.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Prallethrin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C INCHI=InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 INCHIAUX=SMKRKQBMYOFFMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940277 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940277 SCANS=6496 50.0149 15447.490234 51.022701 74535.882812 55.054001 25817.009766 65.0383 35226.78125 67.053902 23910.859375 69.069603 16603.910156 77.0383 104113.882812 79.053902 179072.953125 81.069603 78920.453125 89.0383 17679.050781 91.053902 71418.773438 93.069603 16178.339844 95.048798 225237.390625 102.046097 67067.296875 103.048698 19169.470703 103.054001 70648.820312 104.052902 15155.099609 105.044502 50984.539062 105.069603 113714.90625 115.054001 173635.953125 116.057297 114579.242188 117.060699 46843.871094 123.116501 22325.439453 128.061707 70191.859375 129.065704 40847.648438 130.068802 22489.480469 139.054001 21482.730469 141.069702 112784.390625 142.073196 98642.15625 143.076401 67527.476562 145.064606 18191.060547 147.667603 32149.740234 147.677597 23554.080078 147.699402 41016.621094 147.710098 17884.640625 152.061798 100731.257812 153.066193 87068.96875 154.069 67525.8125 156.080704 74627.390625 157.083893 64410.898438 158.087296 51213.511719 167.0728 20464.75 169.064407 47853.121094 170.068298 53927.738281 171.071503 61491.628906 186.094803 19757.679688 196.075607 91399.289062 197.079193 137755.046875 198.082001 210093.890625 199.089401 19429.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013940285 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Semiamitraz; N'-(2,4-Dimethylphenyl)-N-methylformamidine; DMPF_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC=NC1=CC=C(C)C=C1C INCHI=InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) INCHIAUX=JIIOLEGNERQDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940285 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940285 SCANS=6504 42.033699 5719.419922 45.033298 11521.070312 52.916901 292.529999 52.9175 3225.98999 52.918098 5025.279785 52.9188 5863.439941 52.919498 3902.52002 55.934101 218.210007 57.069599 701.76001 73.0765 212.070007 77.038902 221.169998 80.049301 4795.600098 84.080498 10320.360352 90.046303 228.419998 90.970596 245.630005 91.955299 805.130005 105.069702 8665.860352 106.037003 217.910004 106.064903 20168.900391 107.072701 28339.619141 117.057098 27869.230469 117.067703 211.110001 120.080597 26157.539062 122.096199 390835.90625 123.080101 1080.290039 130.065002 27775.890625 132.080597 280393.03125 132.090195 596.159973 136.112106 1800.800049 162.607803 1595.51001 163.108002 685.179993 163.122894 1859288.125 163.138397 476.420013 163.640396 1600.680054 164.126404 2670.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013940286 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Semiamitraz; N'-(2,4-Dimethylphenyl)-N-methylformamidine; DMPF_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC=NC1=CC=C(C)C=C1C INCHI=InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) INCHIAUX=JIIOLEGNERQDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940286 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940286 SCANS=6505 42.0336 44300.210938 44.049301 2156.899902 45.033401 11064.009766 52.917301 581.119995 52.918499 1680.619995 52.919399 1729.030029 52.919998 244.830002 52.921299 292.390015 55.934101 1510.790039 77.0383 284.01001 79.053902 8201.709961 80.049301 6522.029785 84.080597 11334.129883 84.959503 687.140015 91.053902 481.480011 95.048698 1271.23999 103.054001 5568.52002 105.062202 525.25 105.069603 113083.898438 106.064903 24674.300781 107.072701 287089.03125 115.0541 5755.970215 117.056999 238127.96875 120.080597 46288.121094 121.088402 3891.25 122.096199 605598.375 123.0802 15509.110352 130.065002 63440.511719 131.072906 4741.209961 131.212799 284.769989 132.080597 397880.53125 133.075806 3574.949951 136.111801 3001.830078 147.090607 245.550003 148.098999 351.679993 149.045105 370.910004 163.122894 318624.03125 163.138397 463.880005 END IONS BEGIN IONS TITLE=CCMSLIB00013940287 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Semiamitraz; N'-(2,4-Dimethylphenyl)-N-methylformamidine; DMPF_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC=NC1=CC=C(C)C=C1C INCHI=InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) INCHIAUX=JIIOLEGNERQDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940287 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940287 SCANS=6506 42.0336 46746.851562 50.0149 27781.289062 51.022701 129283.03125 53.038399 5476.209961 63.022701 13433.769531 65.038399 9617.30957 77.0383 57213.878906 79.054001 91106.976562 80.049202 7237.490234 89.0383 39954.25 90.046204 28456.880859 91.054001 5693.080078 95.048897 177563.1875 103.054001 48059.378906 105.044502 39155.871094 105.069603 47827.339844 106.064903 200970.5625 107.072701 144897.84375 117.057098 112821.0625 120.080597 4362.359863 130.065002 18621.529297 147.667206 16313.790039 147.677002 24192.349609 147.697998 22102.470703 147.707199 17870.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013940288 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Semiamitraz; N'-(2,4-Dimethylphenyl)-N-methylformamidine; DMPF_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC=NC1=CC=C(C)C=C1C INCHI=InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) INCHIAUX=JIIOLEGNERQDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940288 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940288 SCANS=6507 42.0336 68829.570312 79.054001 68688.070312 84.080498 10923.719727 95.048897 25163.349609 103.054001 45084.941406 105.069603 278640.4375 106.064903 50834.988281 107.072701 591328.6875 115.0541 8472.509766 117.057098 402731.28125 120.080597 32439.140625 122.096199 215835.546875 123.0802 15276.370117 130.065002 66702.671875 131.0728 9302.589844 132.080597 135945.6875 163.122894 18764.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013940289 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Semiamitraz; N'-(2,4-Dimethylphenyl)-N-methylformamidine; DMPF_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC=NC1=CC=C(C)C=C1C INCHI=InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) INCHIAUX=JIIOLEGNERQDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940289 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940289 SCANS=6508 42.0336 74497.476562 52.9184 8083.540039 77.0383 32828.03125 79.054001 159795.1875 80.049301 8360.05957 90.046204 11691.769531 91.0541 8045.689941 95.048897 106291.367188 103.054001 106647.789062 105.044502 23558.720703 105.069702 215402.8125 106.064903 176354.34375 107.072701 527088.3125 117.057098 357415.84375 120.080597 16586.150391 122.096199 35619.101562 130.065002 55533.921875 132.080597 21597.050781 END IONS BEGIN IONS TITLE=CCMSLIB00013940290 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Semiamitraz; N'-(2,4-Dimethylphenyl)-N-methylformamidine; DMPF_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC=NC1=CC=C(C)C=C1C INCHI=InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) INCHIAUX=JIIOLEGNERQDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940290 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940290 SCANS=6509 42.0336 72062.789062 51.022701 17943.810547 52.9184 7703.919922 52.919399 7126.060059 65.038399 7525.77002 77.0383 74157.25 79.054001 171718.078125 80.049202 7774.02002 89.0383 12232.660156 90.046204 48169.359375 91.054001 8287.780273 95.048897 211241.59375 103.054001 110836.367188 105.044502 46155.070312 105.069603 81462.4375 106.064903 354659.09375 107.072701 286117.15625 117.057098 233719.796875 120.080597 9656.349609 130.065002 37823.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013940291 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Semiamitraz; N'-(2,4-Dimethylphenyl)-N-methylformamidine; DMPF_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CNC=NC1=CC=C(C)C=C1C INCHI=InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) INCHIAUX=JIIOLEGNERQDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940291 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940291 SCANS=6510 42.0336 65619.5 44.049301 5329.27002 51.022701 54476.410156 52.918301 12999.549805 52.919399 4622.089844 53.038399 4613.410156 65.038399 15920.599609 77.0383 106418.609375 79.054001 132870.65625 80.049202 7492.390137 89.0383 43448.539062 90.046097 74029.3125 91.054001 9958.629883 95.048897 279141.71875 103.054001 70079.796875 105.044502 61090.75 105.069702 21986.560547 106.064903 431448.5 107.072701 104970.1875 117.057098 116341.84375 120.080597 6948.930176 130.064896 22644.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013940292 PEPMASS=278.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenitrothion_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC=C(C(C)=C1)[N+]([O-])=O INCHI=InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 INCHIAUX=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940292 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940292 SCANS=6511 46.994801 6655.27002 52.918301 5091.529785 53.038399 9054.719727 65.0383 98461.171875 78.046097 6392.839844 78.994102 25125.890625 80.049202 29080.730469 91.041397 3903.719971 92.049301 16472.150391 97.010498 19854.880859 105.033302 3157.169922 105.069801 3716.52002 106.0411 7525.180176 108.044197 24418.519531 109.052101 24384.75 120.044197 15809.19043 124.0214 24940.839844 124.981903 50095.171875 127.015297 29440.5 136.0392 12161.790039 137.046997 17275.669922 142.992493 267652.28125 152.016403 22554.519531 184.028305 13867.769531 213.054504 5687.950195 264.009796 6024.060059 END IONS BEGIN IONS TITLE=CCMSLIB00013940293 PEPMASS=278.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenitrothion_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC=C(C(C)=C1)[N+]([O-])=O INCHI=InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 INCHIAUX=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940293 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940293 SCANS=6512 44.979198 14090.389648 46.967999 4833.200195 46.994801 53351.691406 52.917702 13252.400391 52.919498 11846.219727 53.038399 12776.599609 62.0182 7706.259766 65.038399 55229.449219 78.046204 21417.199219 78.994102 96657.429688 80.049202 25979.880859 89.0383 7274.790039 90.046097 4424.410156 91.041397 7733.609863 92.049301 8865.780273 95.048798 4880.75 97.010498 12373.099609 105.033203 3924.149902 108.044197 6918.640137 109.052002 11414.209961 119.0364 5064.939941 120.044296 11644.830078 124.981903 16162.049805 127.015297 13869.889648 142.992599 98547.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013940294 PEPMASS=278.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenitrothion_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC=C(C(C)=C1)[N+]([O-])=O INCHI=InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 INCHIAUX=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940294 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940294 SCANS=6513 44.979198 25835.300781 46.967899 10818.370117 46.994801 70265.328125 51.0228 1401.77002 52.030602 1223.160034 52.917999 17067.5 52.919601 9018.049805 53.038399 11681.759766 62.018299 5979.240234 63.0228 4931.490234 65.0383 39069.089844 77.038498 1788.050049 78.046204 18581.089844 78.989502 1618.939941 78.994102 86616.710938 80.049202 22052.679688 89.0383 11653.530273 90.046097 5342.609863 91.041397 5371.140137 91.0541 2562.459961 92.049202 6273.189941 93.009804 3327.48999 95.049004 7918.029785 97.010498 7232.089844 105.033096 1497.170044 107.048897 2809.459961 108.044197 3289.959961 109.051804 1765.810059 120.044296 3903.879883 122.005699 1543.680054 124.982002 4674.240234 127.015297 4959.450195 142.992493 35083.511719 168.987305 2283.439941 END IONS BEGIN IONS TITLE=CCMSLIB00013940295 PEPMASS=278.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenitrothion_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC=C(C(C)=C1)[N+]([O-])=O INCHI=InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 INCHIAUX=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940295 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940295 SCANS=6514 44.979198 35819.128906 46.967999 17076.599609 46.992901 702.22998 46.994801 71821.117188 50.0149 1126.900024 51.0228 3824.419922 52.030602 1309.050049 52.917702 10034.360352 52.919102 13858.719727 53.0383 12206.730469 62.018299 3863.330078 62.999298 1076.219971 63.022701 8594.950195 64.030403 857.929993 65.025803 1124.920044 65.0383 27946.259766 77.038399 2666.179932 78.046204 14786.580078 78.989502 717.890015 78.994102 58587.070312 79.054001 979.880005 80.049202 13647.370117 89.0383 13628.5 90.033699 805.070007 90.046097 3144.100098 91.017502 767.309998 91.041397 3611.199951 91.053902 2897.050049 92.049202 3487.330078 93.009804 3884.879883 95.048897 12790.179688 96.002502 949.909973 97.010498 3557.540039 107.049103 960.320007 108.044403 873.719971 122.005898 1350.329956 142.992493 8029.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013940296 PEPMASS=278.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenitrothion_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC=C(C(C)=C1)[N+]([O-])=O INCHI=InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 INCHIAUX=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940296 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940296 SCANS=6515 46.967999 10159.990234 46.994801 37769.261719 50.0149 1516.77002 51.022701 4894.419922 53.038399 8278.830078 62.018299 3405.139893 63.022701 8152.160156 65.0383 27894.050781 78.046204 11380.740234 78.994102 46492.898438 80.049202 12750.049805 89.0383 8035.680176 90.046303 2316.669922 91.041397 2856.350098 92.049202 3471.969971 95.048897 7914.129883 97.010597 5140.040039 108.044296 2746.070068 109.052101 2040.719971 120.044197 4025.620117 127.015404 3072.780029 142.992493 43040.699219 147.664703 10833.110352 147.671799 21762.220703 147.679092 16726.529297 147.699203 29455.240234 147.709198 18307.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013940297 PEPMASS=278.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenitrothion_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC=C(C(C)=C1)[N+]([O-])=O INCHI=InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 INCHIAUX=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940297 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940297 SCANS=6516 45.3615 8543.719727 47.570099 9990.75 52.9175 17065.369141 53.038399 25449.130859 65.0383 290689.71875 70.508102 8554.30957 78.994003 20269.599609 80.049202 106997.757812 81.057198 19959.029297 83.917 9145.709961 90.4095 9267.160156 91.041603 12117.639648 92.049202 138293.890625 96.043999 10569.379883 97.010399 62047.929688 97.561096 9757.410156 105.069504 9666.05957 106.040901 38670.171875 108.044197 179768.90625 109.052002 96567.859375 110.059998 19560.800781 120.044098 29002.869141 124.021301 114732.328125 125.005402 17526.269531 127.015503 44954.941406 129.468201 9162.830078 134.005402 9906.200195 136.039093 332350.3125 137.047104 53441.25 141.985199 14307.849609 142.992493 923490.75 152.016403 203398.359375 152.961304 9359.950195 213.054901 38307.910156 228.9953 12506.769531 232.031494 22442.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013940298 PEPMASS=278.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenitrothion_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=S)(OC)OC1=CC=C(C(C)=C1)[N+]([O-])=O INCHI=InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 INCHIAUX=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940298 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940298 SCANS=6517 44.979099 27536.730469 46.994801 106930.703125 48.6133 9089.540039 52.917 9715.360352 52.919498 22315.859375 53.0383 70640.28125 60.201401 7960.950195 62.0182 25063.050781 63.022598 14346.0 65.034798 12087.639648 65.0383 219427.75 69.888397 8385.650391 78.033401 12560.799805 78.046097 32697.119141 78.840797 9438.320312 78.989601 18210.830078 78.994003 274602.125 80.049202 176852.75 81.033302 10502.389648 81.056999 13500.980469 90.033501 21881.330078 91.041397 58216.058594 91.568901 9536.650391 92.049301 16128.30957 97.010399 79429.867188 105.033096 25730.949219 105.068901 10687.400391 106.0411 14326.679688 108.044098 127649.867188 109.052002 44581.648438 122.0056 17327.640625 124.0214 16936.160156 124.981796 165730.890625 127.015404 58457.460938 136.039093 26419.960938 142.992493 717212.0625 152.016006 16228.620117 175.499893 9370.5 227.988098 15526.120117 END IONS BEGIN IONS TITLE=CCMSLIB00013940299 PEPMASS=506.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monepantel sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F INCHI=InChI=1S/C20H13F6N3O4S/c1-18(10-28,11-33-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)34(31,32)20(24,25)26/h2-8H,11H2,1H3,(H,29,30) INCHIAUX=JTMLMJOBCBXFES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940299 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940299 SCANS=6518 52.9175 11042.120117 52.918701 18545.949219 52.920101 5464.189941 56.049301 27925.980469 57.033298 13460.839844 84.044197 7772.759766 102.054802 296035.96875 208.056793 21348.449219 215.042603 40616.421875 226.047302 35034.988281 228.063004 239490.375 236.982803 171358.84375 251.062393 6230.870117 254.009293 80306.476562 271.068909 176481.296875 292.025085 14726.400391 478.065308 7895.75 479.048889 49573.058594 506.058594 7101.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013940300 PEPMASS=506.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monepantel sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F INCHI=InChI=1S/C20H13F6N3O4S/c1-18(10-28,11-33-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)34(31,32)20(24,25)26/h2-8H,11H2,1H3,(H,29,30) INCHIAUX=JTMLMJOBCBXFES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940300 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940300 SCANS=6519 52.917198 5990.509766 52.919498 7615.259766 56.049198 63821.039062 57.033199 25565.900391 84.043999 42160.109375 102.054604 201164.046875 104.026199 5203.529785 144.044205 20472.339844 162.034698 7251.040039 166.029602 5716.459961 168.025299 26453.269531 178.029907 3444.449951 188.031494 6693.509766 188.050598 8063.069824 195.036301 11560.30957 198.052307 3666.830078 200.031799 5146.0 203.061203 4084.379883 208.056702 38806.371094 211.049805 3757.199951 215.042603 51469.941406 223.067902 5197.870117 226.047394 36082.980469 228.063004 179768.921875 231.056793 5971.609863 236.982803 519623.1875 243.074005 4390.189941 254.009293 49490.871094 271.069 9267.570312 292.025299 16041.799805 END IONS BEGIN IONS TITLE=CCMSLIB00013940301 PEPMASS=506.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monepantel sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F INCHI=InChI=1S/C20H13F6N3O4S/c1-18(10-28,11-33-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)34(31,32)20(24,25)26/h2-8H,11H2,1H3,(H,29,30) INCHIAUX=JTMLMJOBCBXFES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940301 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940301 SCANS=6520 40.324799 229.949997 40.4244 269.429993 40.462002 232.649994 40.7411 282.709991 40.996498 241.350006 41.0061 235.779999 41.038502 2643.47998 41.2183 239.720001 41.455002 226.899994 41.492699 257.850006 41.583199 242.660004 41.603901 241.759995 41.6399 213.639999 41.9198 248.25 42.195702 222.070007 42.2575 220.369995 42.362701 223.179993 42.566601 246.220001 42.569801 237.020004 42.7225 220.720001 43.480999 266.149994 43.7799 259.769989 43.8647 302.5 44.0131 463.089996 44.127998 251.809998 44.2584 216.789993 44.3013 263.859985 44.324501 223.889999 44.3853 267.890015 45.157799 247.229996 45.766499 269.829987 45.901699 262.660004 46.226002 222.690002 46.332699 284.019989 46.411098 235.309998 46.662998 226.309998 46.760399 234.809998 47.029099 972.630005 47.284302 223.220001 47.6549 273.529999 48.153702 270.269989 48.316502 234.940002 48.495201 252.190002 48.6973 259.769989 49.0821 248.960007 49.1003 234.429993 49.108799 234.399994 49.449799 219.619995 49.506599 271.5 49.872601 237.880005 49.8857 244.720001 50.323101 248.210007 50.458599 232.539993 50.487202 253.949997 51.115299 244.919998 51.247799 284.410004 51.499802 255.570007 51.783501 251.75 51.849998 239.070007 52.531898 306.420013 52.594002 287.890015 52.812199 214.839996 52.872501 254.039993 52.9174 12573.75 52.917999 889.51001 52.9188 13547.269531 52.919998 7811.109863 53.0541 237.089996 54.007702 245.669998 54.179298 227.350006 54.674801 248.710007 55.041302 251.820007 55.101299 237.490005 55.4855 242.199997 55.5923 283.790009 55.795799 237.910004 55.810101 235.639999 56.004501 268.589996 56.049301 87819.890625 57.030499 492.649994 57.033298 29123.640625 57.057201 2222.379883 58.389099 292.399994 58.881599 246.380005 59.019798 263.730011 59.5224 242.550003 59.647499 240.990005 59.7318 331.559998 60.3806 296.079987 60.969101 245.440002 61.045399 244.119995 61.073002 244.639999 61.169201 283.660004 61.3447 265.329987 61.415199 223.110001 62.513901 292.130005 63.046501 258.890015 63.247601 245.460007 63.697102 285.089996 63.8242 247.880005 63.8689 257.369995 63.903702 282.130005 64.298401 266.589996 64.301903 242.699997 65.0131 274.109985 65.0196 10879.19043 65.526199 270.220001 65.908501 242.169998 66.325401 232.570007 66.647499 282.279999 67.472397 253.059998 68.080399 243.149994 68.161102 279.160004 68.221703 226.360001 68.537102 272.190002 68.565903 260.549988 69.0569 275.820007 69.146301 266.100006 69.318398 260.070007 70.444199 266.649994 71.135902 225.460007 71.169998 228.020004 71.2873 278.660004 71.6035 269.029999 71.611702 225.710007 71.777298 225.729996 72.250999 248.759995 72.488197 271.470001 73.07 317.75 73.165901 243.490005 73.975601 229.639999 74.256699 244.660004 74.828903 265.450012 75.628899 267.320007 75.663597 242.179993 75.6875 247.25 76.2687 274.01001 76.9627 287.200012 77.000504 233.669998 78.8321 221.860001 79.047401 239.850006 79.105698 256.209991 79.3759 216.309998 79.876404 254.729996 80.049202 251.259995 80.718002 265.130005 81.220901 245.619995 82.288498 252.660004 82.885696 252.880005 82.968597 223.160004 83.142303 238.690002 83.163803 252.850006 83.235199 225.199997 83.2677 274.140015 83.4067 269.01001 84.039497 351.029999 84.044197 21551.039062 84.890503 265.869995 84.965103 258.059998 85.405197 233.550003 86.150002 261.279999 86.387497 241.949997 86.413803 292.75 86.5541 262.119995 86.924698 231.490005 87.023903 3818.060059 87.446999 272.720001 88.692398 256.809998 88.784203 275.429993 89.494698 329.179993 90.493401 274.929993 90.754898 266.540009 91.126602 258.519989 91.360298 259.619995 91.633698 268.329987 92.870399 282.130005 93.672798 243.660004 93.689598 284.130005 93.934799 282.779999 94.1203 259.709991 95.663101 266.51001 96.1903 257.200012 96.430801 237.050003 97.3078 332.420013 97.460297 278.220001 97.906799 246.600006 98.533897 274.390015 99.3881 241.199997 100.060898 317.190002 100.352097 238.149994 101.758202 278.75 102.054802 81739.507812 102.399902 235.710007 102.879997 245.240005 103.382797 243.130005 103.442001 281.940002 104.018097 411.299988 104.025597 70240.710938 104.0336 584.059998 104.460197 231.429993 104.471199 285.059998 104.803596 259.179993 105.082199 269.880005 105.230103 231.259995 105.922096 234.860001 107.303001 261.220001 108.462799 312.23999 108.745697 288.190002 108.865196 284.040009 109.014702 261.160004 109.957603 274.73999 112.3433 313.540009 112.434402 233.020004 113.007202 299.609985 113.792099 259.119995 114.745796 263.700012 116.061996 3620.280029 117.489098 243.690002 120.020599 1265.199951 121.052101 14949.049805 121.437798 297.119995 121.4655 246.149994 121.605103 291.100006 123.054604 273.209991 123.0653 234.259995 123.436096 262.350006 125.517197 271.230011 127.059502 247.660004 128.1978 272.829987 129.358597 252.520004 129.877502 269.119995 130.560303 249.320007 130.580597 285.940002 130.727203 274.720001 130.909897 263.679993 131.033798 2532.030029 131.378799 285.019989 131.9711 285.790009 132.152298 289.160004 132.838898 262.01001 133.609406 264.720001 133.685806 334.470001 133.933701 268.839996 134.450699 292.160004 136.345703 269.339996 136.623398 245.729996 137.094803 284.600006 137.2276 246.039993 137.7453 263.570007 138.099197 279.619995 138.239197 248.529999 140.049805 277.579987 141.240097 256.089996 141.354202 247.149994 142.133606 285.160004 144.044296 34979.921875 144.057297 404.869995 144.076202 237.279999 145.877106 277.690002 146.023697 4692.040039 147.563004 263.25 148.654495 258.019989 149.332199 250.490005 150.035004 3719.629883 150.097504 265.529999 151.021194 268.059998 151.786804 287.709991 152.031097 870.340027 152.202698 241.369995 152.604294 279.48999 152.679092 261.820007 153.294006 306.660004 153.501099 260.140015 154.662598 2779.889893 154.677902 1714.790039 155.059998 1172.670044 156.044296 2397.530029 158.023605 1773.880005 158.060593 1137.140015 158.083694 3581.560059 159.067703 14290.360352 159.091507 5200.589844 160.055695 2326.75 162.034897 17005.769531 164.684204 330.570007 165.415604 262.279999 165.638107 242.0 166.0298 23113.369141 166.973297 290.200012 167.9879 4730.950195 168.025406 111766.890625 170.365707 275.869995 170.503204 268.769989 170.721207 246.610001 175.030396 1694.300049 176.034103 7058.399902 177.009506 309.130005 178.0298 7826.470215 178.084396 272.079987 180.025604 1076.280029 180.044205 385.429993 180.062103 638.039978 182.315094 271.540009 182.823593 277.079987 183.055099 968.130005 186.078903 1292.609985 188.031601 13241.080078 188.050598 20051.429688 188.182404 285.98999 188.197006 283.440002 188.520706 268.980011 195.036407 28487.640625 198.052399 17926.800781 199.510696 247.080002 200.031693 10832.419922 200.190201 260.380005 201.938004 303.76001 203.061493 8294.719727 203.225403 281.029999 206.042297 291.959991 208.056702 34422.0 209.998306 295.170013 211.050201 5817.609863 211.065994 290.779999 211.325302 248.669998 215.042603 34681.21875 215.850906 276.119995 216.772797 225.380005 217.085602 244.820007 218.201004 278.839996 218.782104 265.5 220.419693 256.890015 223.068604 4146.189941 224.887299 319.059998 226.047394 17459.699219 226.766693 281.950012 228.063004 65106.328125 228.731293 286.529999 229.542694 250.580002 230.369003 306.75 230.498993 275.980011 231.057007 1819.650024 233.068695 314.880005 235.569 296.269989 235.998596 1912.880005 236.955399 500.75 236.982803 546497.875 237.008698 404.25 237.266006 306.149994 237.505295 312.25 237.987793 276.48999 239.586807 547.830017 243.0728 359.950012 246.352905 283.829987 246.571198 261.25 252.135406 542.549988 253.040207 251.160004 254.009399 20180.009766 254.0392 594.280029 255.7117 342.920013 257.67569 266.109985 259.997894 288.809998 263.202301 341.799988 264.793396 309.179993 273.42099 274.820007 280.07959 259.660004 280.494507 307.709991 280.851288 249.289993 282.161591 307.130005 283.001709 219.470001 285.186005 306.609985 287.890594 264.899994 291.040894 7553.080078 292.024811 3944.5 293.029297 287.480011 294.285309 269.529999 297.041412 261.459991 306.529785 245.339996 307.123901 267.359985 307.653595 303.25 309.645813 330.51001 309.695312 391.320007 310.251312 291.149994 314.384308 254.479996 316.030701 247.029999 319.033691 354.369995 319.235596 269.420013 320.296387 279.130005 321.049408 283.679993 322.609406 297.940002 337.411713 264.269989 341.036102 256.630005 345.570892 247.389999 348.431213 252.460007 349.221008 290.01001 352.986206 259.179993 355.867706 277.380005 356.720215 300.570007 358.121002 288.429993 363.135406 250.479996 364.537994 288.329987 374.253815 272.480011 383.451111 312.339996 392.96109 293.059998 394.837799 263.589996 396.639313 275.950012 404.1651 259.809998 405.260315 253.809998 407.218811 275.720001 418.983398 278.859985 421.199005 322.049988 422.385315 261.25 428.181091 299.899994 431.871887 340.420013 451.002289 273.179993 457.989288 276.690002 463.543793 306.029999 471.856415 269.619995 472.086609 313.690002 474.498291 334.070007 478.217407 300.600006 484.907715 271.100006 490.596893 286.399994 491.146088 274.98999 495.655609 277.519989 502.24939 347.089996 505.826111 277.910004 506.544189 311.279999 511.182404 276.660004 515.310425 289.5 516.59491 281.130005 END IONS BEGIN IONS TITLE=CCMSLIB00013940302 PEPMASS=506.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monepantel sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F INCHI=InChI=1S/C20H13F6N3O4S/c1-18(10-28,11-33-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)34(31,32)20(24,25)26/h2-8H,11H2,1H3,(H,29,30) INCHIAUX=JTMLMJOBCBXFES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940302 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940302 SCANS=6521 52.9179 16560.910156 52.919102 9426.30957 56.0494 84572.226562 57.033401 22882.460938 65.0196 16577.439453 84.044197 7963.669922 102.054802 23578.390625 104.025497 363619.6875 120.0205 7549.97998 121.052101 26667.339844 144.044296 30791.269531 146.023605 9139.580078 152.030502 7036.75 156.044495 9779.360352 159.067795 19668.470703 162.034897 21983.779297 166.0298 37759.621094 167.987701 18733.820312 168.025497 190733.46875 176.034103 12219.929688 188.031601 10145.919922 188.050598 20096.779297 195.036301 22753.75 198.052307 17060.550781 208.056595 14907.540039 215.042603 8466.30957 228.063004 20963.009766 236.982697 310925.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013940303 PEPMASS=506.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monepantel sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F INCHI=InChI=1S/C20H13F6N3O4S/c1-18(10-28,11-33-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)34(31,32)20(24,25)26/h2-8H,11H2,1H3,(H,29,30) INCHIAUX=JTMLMJOBCBXFES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940303 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940303 SCANS=6522 41.038502 2987.350098 44.013 3901.590088 47.028999 3649.52002 52.917702 15690.639648 52.9188 7090.049805 52.919899 8298.280273 56.049301 64893.058594 57.033298 17541.199219 61.044601 4905.939941 65.0196 18523.820312 76.030602 10675.120117 92.025597 4121.629883 102.054802 6124.379883 103.041496 5804.600098 104.025497 681158.125 115.0541 3407.060059 116.049202 2755.97998 120.020599 12431.75 121.0522 26551.890625 128.049301 3686.919922 130.065201 3029.709961 133.044693 3301.550049 134.039902 2974.379883 136.015594 3204.459961 140.049393 9765.990234 144.044403 27636.679688 146.023605 10368.040039 148.019196 12140.219727 148.030899 10051.589844 150.035095 3822.47998 152.030594 15395.269531 155.060303 5284.060059 156.044403 13320.969727 158.040298 2964.379883 158.083893 15792.660156 159.067795 17314.660156 159.0914 2961.919922 160.055603 4446.97998 162.034897 20716.050781 166.029907 42740.761719 167.987793 17234.619141 168.025604 211932.796875 175.030304 5335.890137 176.034393 10278.349609 178.046402 4472.810059 180.025803 3248.100098 186.079102 3768.169922 188.031906 9877.650391 188.050903 21437.839844 195.036697 7201.040039 198.052597 7431.600098 203.0616 3168.040039 208.057098 4082.969971 228.063095 7820.120117 236.983093 97088.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013940304 PEPMASS=506.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Monepantel sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F INCHI=InChI=1S/C20H13F6N3O4S/c1-18(10-28,11-33-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)34(31,32)20(24,25)26/h2-8H,11H2,1H3,(H,29,30) INCHIAUX=JTMLMJOBCBXFES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940304 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940304 SCANS=6523 52.917198 8470.589844 52.919601 9447.509766 56.049198 46488.390625 57.033199 10101.459961 65.019402 21146.720703 76.030502 33000.398438 92.025398 8758.290039 103.041397 8743.450195 104.025398 854186.25 115.053902 7554.669922 120.020798 11603.69043 121.052101 19487.119141 138.034897 7672.569824 140.049301 16762.509766 144.044296 22575.5 146.023499 8125.669922 148.018997 29105.029297 148.030701 35388.949219 152.030594 24433.980469 156.044296 13034.280273 158.039993 7680.339844 158.083801 19926.630859 159.067795 8400.230469 162.035004 16543.369141 166.029907 34332.871094 168.025497 189151.546875 188.050797 17287.550781 236.983307 17199.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013940305 PEPMASS=506.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Monepantel sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F INCHI=InChI=1S/C20H13F6N3O4S/c1-18(10-28,11-33-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)34(31,32)20(24,25)26/h2-8H,11H2,1H3,(H,29,30) INCHIAUX=JTMLMJOBCBXFES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940305 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940305 SCANS=6524 65.0196 18099.119141 76.030602 65720.460938 102.054802 38599.121094 104.025497 617677.3125 121.052101 21944.390625 140.049393 15856.759766 144.044296 32057.730469 147.670898 20252.050781 147.678696 20424.960938 147.696396 18727.359375 147.703094 18907.099609 147.710602 12657.370117 148.018906 20984.779297 148.030594 40359.671875 152.030502 19003.460938 156.044205 13514.860352 158.083801 12632.620117 159.067795 16021.790039 162.034805 19927.570312 166.0298 46351.441406 167.987701 12640.0 168.025406 196651.40625 188.031693 12854.230469 188.050598 27227.429688 195.036301 20312.080078 198.052399 16444.910156 208.056702 24026.080078 215.042496 19414.699219 228.062897 49966.25 236.982697 530856.6875 254.009094 18408.839844 291.040802 13072.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013940306 PEPMASS=323.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfotep_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OP(=S)(OCC)OCC INCHI=InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 INCHIAUX=XIUROWKZWPIAIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940306 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940306 SCANS=6525 98.9842 30088.949219 114.961304 1309616.875 124.982101 23258.449219 127.015503 69217.882812 132.971893 23793.970703 142.992706 966638.75 155.046799 78329.226562 171.024002 2318847.75 187.096603 30650.849609 192.894394 18472.480469 199.055298 74462.523438 210.904907 32968.71875 220.925705 38724.511719 238.936295 98524.867188 248.957108 40572.0 266.967712 131670.234375 276.988312 20530.839844 294.998993 79862.351562 323.03009 17169.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013940307 PEPMASS=323.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfotep_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OP(=S)(OCC)OCC INCHI=InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 INCHIAUX=XIUROWKZWPIAIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940307 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940307 SCANS=6526 96.950699 180223.1875 98.9841 75163.179688 111.0438 17298.460938 114.961197 3083420.5 124.982002 71745.4375 127.015404 37664.058594 132.972 8567.509766 140.959198 14750.650391 142.992599 1387214.5 153.013397 17644.330078 155.046906 11357.849609 171.024002 637066.6875 176.917099 29355.009766 187.096497 14068.730469 192.894394 71065.75 210.904907 37462.328125 220.925797 24399.519531 238.936401 18166.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013940308 PEPMASS=323.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfotep_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OP(=S)(OCC)OCC INCHI=InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 INCHIAUX=XIUROWKZWPIAIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940308 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940308 SCANS=6527 52.918098 14373.0 52.9189 6753.259766 64.978699 13234.5 83.049004 5655.189941 94.917198 14048.509766 96.9506 294234.5 98.984001 97555.101562 111.0439 13942.070312 112.927803 10073.870117 114.961197 4492855.5 115.075104 7508.560059 116.965401 5518.919922 124.982002 30775.220703 127.015503 8483.530273 132.971893 10646.69043 140.959106 8023.859863 142.992599 609274.3125 155.070206 9042.269531 171.024002 59509.898438 176.917206 29676.449219 192.894394 56576.070312 210.904999 7009.27002 END IONS BEGIN IONS TITLE=CCMSLIB00013940309 PEPMASS=323.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfotep_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OP(=S)(OCC)OCC INCHI=InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 INCHIAUX=XIUROWKZWPIAIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940309 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940309 SCANS=6528 52.917198 9378.290039 52.918098 7398.790039 52.919102 4409.810059 52.919701 8055.359863 55.054001 11662.349609 64.9786 33825.210938 73.064598 5349.689941 78.940002 8036.77002 80.973701 4913.799805 83.048897 7792.52002 94.917198 36447.429688 96.9506 349392.09375 98.984001 106930.8125 111.0439 9048.549805 112.927803 13870.179688 114.658501 4719.290039 114.961197 4748607.5 115.074997 4816.02002 115.265701 5424.97998 116.965599 5723.209961 124.981796 6580.279785 128.976898 6034.149902 132.971802 10578.519531 142.992599 137872.4375 176.917099 17312.589844 192.894394 22884.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013940310 PEPMASS=323.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfotep_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OP(=S)(OCC)OCC INCHI=InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 INCHIAUX=XIUROWKZWPIAIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940310 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940310 SCANS=6529 46.967999 7065.200195 52.917599 6989.259766 52.918598 11305.110352 52.919399 3656.030029 52.9202 2749.98999 55.054001 14229.009766 64.9785 92816.390625 73.064499 5787.100098 78.940002 23957.490234 80.973701 5408.839844 83.048897 8043.279785 94.917198 44316.628906 96.9506 389804.71875 98.984001 164184.234375 112.927803 12455.05957 114.658302 4789.689941 114.961197 4391160.5 115.265297 4787.040039 116.9655 6914.22998 128.976807 7542.160156 132.971695 10851.169922 142.992706 19660.169922 176.917206 4375.879883 192.894302 7729.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013940311 PEPMASS=323.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sulfotep_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OP(=S)(OCC)OCC INCHI=InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 INCHIAUX=XIUROWKZWPIAIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940311 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940311 SCANS=6530 46.967999 18601.919922 52.9174 7767.169922 52.917999 3587.76001 52.9189 8395.129883 52.9198 8287.030273 55.054001 17705.789062 64.9785 242440.4375 73.064598 6287.589844 78.940002 62045.75 80.973701 6083.200195 81.981499 3261.120117 83.048798 5506.779785 94.917198 50884.039062 96.9506 450425.21875 98.984001 306358.34375 112.927803 9805.219727 114.961197 4209647.5 115.264999 3075.52002 116.965401 7888.5 128.977005 7756.939941 132.971695 9720.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013940312 PEPMASS=323.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sulfotep_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OP(=S)(OCC)OCC INCHI=InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 INCHIAUX=XIUROWKZWPIAIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940312 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940312 SCANS=6531 52.9175 10959.589844 52.918598 5051.189941 55.054001 9312.30957 62.962799 6600.629883 64.9785 333398.375 78.940002 115355.828125 80.973602 12295.19043 83.048897 4339.299805 94.917198 39041.351562 96.9506 246022.8125 98.984001 326203.5 112.928001 8438.790039 114.961197 3921018.25 116.965599 5566.029785 128.977005 5832.399902 132.971893 10521.080078 142.992599 97332.867188 147.668106 6631.660156 147.678207 8315.730469 147.6996 7019.990234 147.7099 4624.620117 176.917206 7808.160156 192.894501 14150.959961 END IONS BEGIN IONS TITLE=CCMSLIB00013940313 PEPMASS=347.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorobenzilate_CE15 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3 INCHIAUX=RAPBNVDSDCTNRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940313 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940313 SCANS=6532 52.917198 7217.25 52.918098 10466.629883 52.919601 10591.959961 57.069698 2618.919922 71.085297 2418.51001 141.014603 5771.77002 158.041107 71136.023438 161.095993 8096.069824 164.007401 2459.189941 347.256897 3261.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013940314 PEPMASS=347.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorobenzilate_CE30 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3 INCHIAUX=RAPBNVDSDCTNRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940314 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940314 SCANS=6533 52.9175 2993.870117 52.9198 1624.599976 57.069599 4212.77002 95.085297 2374.100098 141.014603 16295.55957 154.660995 1970.209961 158.041199 48280.261719 161.095993 11913.860352 170.048096 1967.02002 189.042404 3023.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013940315 PEPMASS=347.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorobenzilate_CE45 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3 INCHIAUX=RAPBNVDSDCTNRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940315 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940315 SCANS=6534 52.918201 18745.199219 52.9193 4306.669922 57.069698 2823.929932 69.069603 2052.459961 141.014603 40301.488281 158.041199 23942.919922 161.0961 15203.55957 170.048004 1495.329956 END IONS BEGIN IONS TITLE=CCMSLIB00013940316 PEPMASS=347.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorobenzilate_CE60 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3 INCHIAUX=RAPBNVDSDCTNRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940316 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940316 SCANS=6535 52.917702 11990.549805 52.918999 12167.980469 52.919998 3783.280029 57.069801 3157.570068 141.014496 50383.421875 142.0168 1769.630005 146.072693 1517.160034 158.041 6099.910156 161.0961 10191.05957 END IONS BEGIN IONS TITLE=CCMSLIB00013940317 PEPMASS=347.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorobenzilate_CE75 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3 INCHIAUX=RAPBNVDSDCTNRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940317 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940317 SCANS=6536 52.917999 22433.439453 52.919899 5487.919922 55.0541 2801.310059 91.054199 1912.0 105.069702 1554.939941 117.021202 1468.72998 141.014694 49684.71875 141.025894 5546.279785 142.016296 1604.599976 146.072906 2810.02002 147.6689 2087.939941 147.678894 2497.209961 147.700607 2062.449951 147.710999 1802.589966 161.095901 4987.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013940318 PEPMASS=347.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorobenzilate_CE90 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3 INCHIAUX=RAPBNVDSDCTNRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940318 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940318 SCANS=6537 43.0177 2063.0 52.9175 12932.200195 52.919201 15348.469727 91.0541 5260.859863 105.069801 3348.73999 118.077301 4494.830078 141.014297 35877.890625 141.025803 10425.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013940319 PEPMASS=347.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chlorobenzilate_CE25,38,59" [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3 INCHIAUX=RAPBNVDSDCTNRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940319 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940319 SCANS=6538 52.9174 3953.649902 52.9179 2888.610107 52.9202 2898.669922 63.022701 4613.77002 91.0541 2785.080078 105.069801 1497.280029 141.014496 31273.189453 141.025803 6040.689941 147.659897 2677.780029 147.664703 1827.410034 147.669601 13724.540039 147.674606 4315.680176 147.679398 14831.200195 147.695007 8512.219727 147.702103 17376.679688 147.707703 2267.330078 147.711807 9440.730469 158.041 3646.179932 161.095993 6522.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940320 PEPMASS=350.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropathrin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 INCHIAUX=XQUXKZZNEFRCAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940320 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940320 SCANS=6539 52.9174 24546.259766 52.9198 15728.370117 55.0541 15077.620117 97.100998 51801.0 125.096001 2815555.75 199.0755 13752.0 227.200897 59644.691406 350.342712 146811.8125 351.194 40406.558594 END IONS BEGIN IONS TITLE=CCMSLIB00013940321 PEPMASS=350.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropathrin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 INCHIAUX=XQUXKZZNEFRCAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940321 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940321 SCANS=6540 55.054001 100771.1875 57.069698 68030.25 69.069702 49844.460938 81.069702 17301.259766 83.085297 45190.691406 95.085297 26095.880859 97.100998 168969.875 109.101097 25449.839844 123.116798 9700.990234 125.096001 2206282.25 227.200699 55228.761719 264.10199 8328.790039 350.342499 40216.199219 END IONS BEGIN IONS TITLE=CCMSLIB00013940322 PEPMASS=350.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropathrin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 INCHIAUX=XQUXKZZNEFRCAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940322 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940322 SCANS=6541 41.038399 14986.05957 52.917 4749.72998 52.9179 13055.480469 52.919399 7194.5 52.920101 6174.669922 55.054001 210948.515625 57.069698 127955.359375 67.054001 19596.029297 69.033302 7570.25 69.069603 93142.953125 71.085297 8817.379883 81.069702 29073.640625 83.085297 80519.507812 93.069702 7530.140137 95.085403 36723.949219 97.100998 309222.0625 107.085297 9970.959961 109.100998 27205.449219 121.100899 10036.360352 123.116898 4813.640137 125.096001 1464447.5 171.067398 4501.22998 181.064896 4768.129883 227.200806 28358.369141 END IONS BEGIN IONS TITLE=CCMSLIB00013940323 PEPMASS=350.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropathrin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 INCHIAUX=XQUXKZZNEFRCAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940323 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940323 SCANS=6542 41.038399 24361.630859 55.054001 346342.53125 57.069698 210791.515625 67.054001 29791.099609 69.033302 15329.830078 69.069603 134266.296875 81.069603 32959.050781 83.085297 79680.539062 95.085297 32944.378906 97.100998 297593.78125 109.100998 18446.859375 125.096001 651846.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013940324 PEPMASS=350.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropathrin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 INCHIAUX=XQUXKZZNEFRCAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940324 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940324 SCANS=6543 41.038502 41017.441406 52.917702 16425.199219 55.0541 390824.6875 57.069698 254058.171875 67.054001 36297.390625 69.033401 13498.0 69.069702 123582.4375 81.069702 28071.039062 83.085297 55625.0 95.085403 22297.960938 97.101097 155219.609375 125.0961 195974.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013940325 PEPMASS=350.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Fenpropathrin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 INCHIAUX=XQUXKZZNEFRCAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940325 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940325 SCANS=6544 41.038399 60542.230469 43.0541 9535.160156 52.919102 19031.330078 53.038399 9431.400391 55.054001 371542.90625 57.069698 265721.6875 67.054001 35158.660156 69.033302 11709.429688 69.069603 92170.3125 79.054001 13626.599609 81.069603 21838.839844 83.085297 29665.919922 95.049004 16636.839844 95.085297 14162.44043 97.100998 53207.78125 125.095901 42691.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013940326 PEPMASS=350.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Fenpropathrin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C INCHI=InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 INCHIAUX=XQUXKZZNEFRCAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940326 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940326 SCANS=6545 55.054001 214939.46875 57.069698 134287.09375 67.054001 28352.480469 69.033302 8007.759766 69.069702 70318.046875 79.054001 9816.69043 81.069702 20135.119141 83.085297 41277.640625 95.049004 13328.69043 95.085297 18121.740234 97.100998 135380.984375 125.096001 349094.9375 147.660904 9743.160156 147.670197 22144.380859 147.678207 20457.199219 147.698105 30087.390625 147.708206 22812.130859 END IONS BEGIN IONS TITLE=CCMSLIB00013940327 PEPMASS=599.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclaniliprole_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(NC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Br)=CC(Cl)=C1)C1CC1 INCHI=InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32) INCHIAUX=RAMUASXTSSXCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940327 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940327 SCANS=6546 52.9174 17826.550781 52.9188 11979.700195 52.919899 6603.75 69.069504 19159.029297 86.0961 34615.070312 154.661301 2843.25 154.678406 3662.22998 283.922394 192265.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013940328 PEPMASS=599.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclaniliprole_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(NC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Br)=CC(Cl)=C1)C1CC1 INCHI=InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32) INCHIAUX=RAMUASXTSSXCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940328 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940328 SCANS=6547 52.9174 3352.709961 69.069702 16445.779297 86.0961 9861.30957 154.661896 4290.870117 283.922485 129185.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013940329 PEPMASS=599.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclaniliprole_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(NC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Br)=CC(Cl)=C1)C1CC1 INCHI=InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32) INCHIAUX=RAMUASXTSSXCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940329 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940329 SCANS=6548 52.917 8995.009766 52.9179 3747.909912 52.9193 23687.480469 69.069603 21243.169922 130.005295 14523.740234 154.676895 2132.550049 177.008804 20992.410156 195.019302 5895.609863 205.003799 27250.830078 257.895294 19660.230469 283.922485 104428.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013940330 PEPMASS=599.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclaniliprole_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(NC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Br)=CC(Cl)=C1)C1CC1 INCHI=InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32) INCHIAUX=RAMUASXTSSXCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940330 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940330 SCANS=6549 52.917801 17347.839844 52.918999 14765.620117 52.9203 4374.959961 69.069702 17477.019531 111.994698 3964.22998 130.005402 37554.488281 177.008698 97968.15625 177.025101 1969.209961 195.019501 36510.148438 205.003906 46853.898438 257.895294 19071.330078 283.922485 51995.941406 END IONS BEGIN IONS TITLE=CCMSLIB00013940331 PEPMASS=599.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclaniliprole_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(NC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Br)=CC(Cl)=C1)C1CC1 INCHI=InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32) INCHIAUX=RAMUASXTSSXCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940331 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940331 SCANS=6550 52.917801 21675.589844 52.919102 9371.299805 52.920502 5327.129883 69.069702 13728.650391 111.994698 6391.669922 130.005295 127042.9375 154.662094 2079.929932 177.008804 127162.242188 195.019394 43846.261719 201.905594 18844.560547 205.003906 21629.970703 257.895691 6996.359863 283.922699 11137.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013940332 PEPMASS=599.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclaniliprole_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(NC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Br)=CC(Cl)=C1)C1CC1 INCHI=InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32) INCHIAUX=RAMUASXTSSXCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940332 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940332 SCANS=6551 52.917301 15583.209961 52.918701 10160.589844 52.919899 11415.429688 69.069603 11892.769531 76.018097 7555.919922 111.994698 18062.490234 130.005295 248861.421875 154.679794 2509.169922 177.008804 72648.617188 195.019501 22840.029297 201.905502 21832.109375 205.003006 2319.610107 END IONS BEGIN IONS TITLE=CCMSLIB00013940333 PEPMASS=599.92 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyclaniliprole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(NC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Br)=CC(Cl)=C1)C1CC1 INCHI=InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32) INCHIAUX=RAMUASXTSSXCMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940333 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940333 SCANS=6552 69.069504 15368.820312 76.017899 5283.060059 111.994598 22154.800781 130.005005 179325.40625 147.662903 13807.919922 147.673096 28062.089844 147.680603 4186.830078 147.695007 26294.960938 147.705002 26213.240234 147.714996 11102.379883 177.008499 117061.6875 195.019104 38713.441406 201.904999 27263.369141 205.003494 52886.121094 257.895111 50951.078125 283.922211 324617.78125 283.956299 3355.719971 301.933807 9803.169922 514.831421 59338.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013940334 PEPMASS=746.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinosyn D_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=RDECBWLKMPEKPM-PSCJHHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940334 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940334 SCANS=6553 40.160099 3035.459961 40.905998 2342.939941 42.224998 2486.77002 42.556702 3518.340088 43.457199 2608.379883 44.5158 2648.330078 44.8246 5817.370117 45.217499 4062.590088 45.766499 4198.990234 46.634399 4580.799805 47.0387 1850.430054 47.4049 1861.73999 47.772301 4799.149902 47.997101 2726.51001 48.450199 1977.199951 48.457901 2439.300049 49.590801 4704.27002 51.739498 2387.699951 52.907398 3923.959961 52.916599 26685.080078 52.917801 18554.160156 52.9193 19029.839844 52.9203 11055.910156 52.921299 3923.72998 52.922501 3793.679932 52.990002 4926.839844 53.062901 4660.390137 53.495399 2344.399902 54.830002 4969.649902 55.4893 1834.310059 56.455601 2985.969971 56.601299 3721.02002 58.3918 5322.22998 58.6008 4945.72998 59.986099 2707.870117 60.310001 5750.890137 61.210098 5445.830078 65.911301 4120.660156 66.102898 3883.399902 66.113197 2615.409912 66.549797 2506.669922 67.834396 3541.699951 68.369202 1950.5 70.573402 3265.100098 75.029198 3874.879883 75.043999 2161.439941 75.503998 2577.689941 78.406601 2366.540039 78.719498 3648.840088 83.906403 6169.040039 87.033997 6312.149902 88.629501 2842.590088 92.913902 2386.320068 97.064697 8574.389648 98.096199 16969.900391 98.690201 2655.129883 98.9076 7150.22998 99.0439 7728.97998 99.0802 5682.870117 113.950798 7716.100098 128.106796 22806.320312 129.090393 2532.100098 129.463303 2444.820068 132.179901 2515.48999 132.689102 5037.47998 137.457306 2620.449951 142.122604 4461035.5 143.126007 34747.871094 149.349197 3094.879883 154.660294 4556.529785 154.679703 26831.619141 157.085907 7411.72998 160.132996 4523.52002 162.790802 5579.029785 170.954102 2645.780029 171.303696 7055.060059 175.491104 6579.859863 188.907303 2767.030029 189.112198 24043.039062 204.192001 2889.209961 207.983795 3763.129883 215.106995 1932.579956 226.3508 1948.790039 240.076401 1863.930054 296.573792 5048.299805 296.85379 2934.540039 312.315399 5640.669922 316.887299 3067.830078 317.341797 3189.310059 349.874786 6771.859863 357.30719 1878.27002 375.214813 3229.669922 391.423798 5269.279785 435.923401 6122.040039 473.152588 5605.799805 478.379303 5477.339844 484.19989 3100.090088 508.105499 5625.720215 514.92981 7530.950195 515.710693 7828.080078 517.175415 2670.570068 518.205688 3187.709961 535.289124 4370.160156 546.013611 2127.949951 564.215271 2983.129883 575.045227 2749.090088 594.225281 1792.560059 651.668579 7824.879883 714.326172 3900.689941 746.485779 19188.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013940335 PEPMASS=746.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinosyn D_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=RDECBWLKMPEKPM-PSCJHHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940335 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940335 SCANS=6554 41.0387 1888.699951 43.017799 2442.679932 44.0494 1405.180054 46.065102 2802.899902 46.505299 1343.160034 46.594601 1578.290039 46.970901 1167.670044 48.278 1410.609985 50.938099 1967.300049 52.915401 1116.530029 52.916401 2385.280029 52.917702 5535.430176 52.918701 1613.540039 52.919601 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INCHI=InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=RDECBWLKMPEKPM-PSCJHHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940336 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940336 SCANS=6555 43.0177 10407.370117 46.064999 8629.089844 52.9174 15986.780273 52.918598 12508.009766 52.919899 11983.5 55.0541 9330.160156 56.0494 7270.169922 57.033298 18053.679688 59.048901 27624.009766 67.054001 9265.230469 69.069603 45513.441406 71.048897 19388.769531 72.044197 19433.039062 72.080498 10353.139648 75.0438 104279.84375 79.054001 14436.80957 81.069702 9172.219727 83.085297 12365.990234 85.064499 13487.870117 89.059502 7775.399902 95.085297 7741.850098 97.064598 228889.640625 98.096199 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SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=RDECBWLKMPEKPM-PSCJHHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940337 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940337 SCANS=6556 41.038399 10808.280273 43.0177 23258.429688 44.0494 5980.450195 45.033298 11754.230469 46.064999 11317.459961 47.049 5739.189941 52.917099 15174.339844 52.918301 11540.0 52.919601 15409.990234 55.054001 22960.830078 56.049301 15690.950195 57.033298 27893.660156 59.048901 37278.449219 67.054001 18959.789062 69.069603 73282.5 71.048897 39513.601562 72.044197 30661.759766 72.080597 18436.240234 75.0438 93080.023438 79.054001 26047.509766 81.033203 6561.790039 81.069603 13673.700195 83.085297 14712.919922 85.064598 19712.859375 89.059502 9261.990234 95.085403 9449.469727 97.064598 273746.3125 98.096199 705164.3125 99.0439 110612.601562 99.0802 126150.742188 101.059502 95391.117188 113.059502 14078.950195 115.075302 19781.490234 124.112 21437.660156 125.059601 48063.378906 128.106796 14941.009766 129.090897 12130.05957 142.122604 989669.3125 143.126099 10664.259766 145.0858 16360.650391 154.661194 8704.580078 155.085495 26233.109375 157.086105 8694.110352 160.133301 13475.55957 167.085602 7572.009766 169.101196 17064.630859 183.116806 11310.490234 201.091003 6084.930176 211.111801 10229.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013940338 PEPMASS=746.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinosyn D_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=RDECBWLKMPEKPM-PSCJHHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940338 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940338 SCANS=6557 41.038399 17761.220703 43.0177 38500.21875 44.049301 10790.370117 45.033298 17914.919922 46.064899 14213.719727 47.049 8914.089844 52.917599 10798.669922 52.918999 14606.05957 52.919998 7223.97998 53.038399 7743.279785 55.0177 9044.400391 55.054001 43397.839844 56.049301 27984.289062 57.033298 33292.808594 59.048901 47410.96875 67.054001 39581.558594 69.069603 88781.070312 70.064903 7365.180176 71.048897 57923.421875 72.044197 37763.351562 72.080597 25863.710938 73.064499 6463.640137 74.036003 6547.959961 75.0438 77829.65625 79.054001 37796.609375 81.033302 8211.120117 81.069702 18854.570312 83.048798 8078.350098 83.085297 13175.44043 84.080498 6536.589844 85.064598 18863.960938 85.088402 11935.780273 89.059502 9517.0 95.085297 10983.480469 97.064598 240133.734375 98.036003 7235.790039 98.096199 805437.3125 99.0439 81571.898438 99.0802 84064.640625 101.059502 83258.65625 113.059601 9086.679688 115.075203 11532.620117 124.1119 22221.320312 125.059601 26049.140625 128.106903 10178.139648 142.122604 439299.21875 154.077698 9131.469727 154.661896 7145.129883 154.678406 7609.439941 155.085495 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INCHIAUX=RDECBWLKMPEKPM-PSCJHHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940339 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940339 SCANS=6558 41.038399 31106.609375 42.033699 8308.099609 43.0177 53608.410156 44.049301 16985.130859 45.033298 31134.519531 46.064999 15178.879883 47.049 11859.160156 52.916698 8475.110352 52.917801 18541.300781 52.918999 11328.049805 52.9202 13439.849609 53.038399 12736.480469 55.0177 16476.880859 55.054001 63940.128906 56.049301 52176.289062 57.033298 32694.369141 58.064999 7458.919922 59.048901 54168.300781 67.054001 49764.289062 69.069603 86517.757812 70.064903 14154.860352 71.048897 66065.289062 72.044197 38994.101562 72.080498 29891.380859 74.036003 9798.780273 75.0439 58460.050781 79.054001 48187.019531 81.033302 8143.970215 81.069603 18390.0 82.0411 12828.580078 83.085297 9251.330078 84.080597 11930.929688 85.064598 15919.240234 85.088303 26551.160156 89.059502 7415.939941 95.049004 7843.509766 95.085403 7784.779785 97.064598 170718.40625 98.036003 8444.320312 98.096199 774888.25 99.0438 56081.328125 99.080299 38368.101562 101.059502 62414.691406 124.112 20536.820312 125.0597 10949.490234 129.069794 7419.5 141.069794 12013.639648 142.122604 167379.453125 143.085403 8541.0 153.070007 13152.55957 154.077698 22539.109375 155.085495 53347.351562 167.085602 24476.710938 168.093307 15885.209961 169.101196 19656.769531 183.117004 9223.139648 END IONS BEGIN IONS TITLE=CCMSLIB00013940340 PEPMASS=746.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spinosyn D_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC INCHI=InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=RDECBWLKMPEKPM-PSCJHHPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940340 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940340 SCANS=6559 69.069702 54590.660156 71.048897 35232.859375 72.044197 38727.910156 72.080597 25406.509766 75.0438 123498.25 79.054001 39164.941406 81.069702 19127.970703 85.064598 21588.970703 97.064598 387879.09375 98.096199 1085570.0 99.0439 204471.015625 99.080299 216139.3125 101.059502 146162.875 113.059601 20531.779297 115.075203 33466.050781 124.112 36606.28125 125.059601 86512.757812 129.090897 35372.71875 142.122604 4691725.0 143.1259 55680.730469 145.085907 52622.230469 147.664001 20465.509766 147.669296 25878.160156 147.674698 33528.230469 147.679901 30782.830078 147.697296 42062.039062 147.703995 29751.230469 147.709198 23376.470703 155.085495 44153.078125 157.085907 80245.289062 160.133301 65125.949219 169.101395 24312.0 183.117096 16823.529297 189.112198 90804.851562 746.48468 46785.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013940341 PEPMASS=528.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoxacarb_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 INCHI=InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 INCHIAUX=VBCVPMMZEGZULK-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940341 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940341 SCANS=6560 45.033401 50630.0 52.9175 19430.240234 56.013 125202.34375 75.0439 32425.410156 150.010498 72873.492188 168.020996 441832.625 189.021393 24960.769531 190.005402 165313.8125 196.0159 152874.15625 217.016296 84205.296875 218.042297 401205.71875 223.015594 153892.9375 235.026703 25674.960938 249.042496 619674.6875 263.021912 40448.679688 265.037415 42089.628906 267.053192 50898.898438 293.032196 258163.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013940342 PEPMASS=528.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoxacarb_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 INCHI=InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 INCHIAUX=VBCVPMMZEGZULK-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940342 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940342 SCANS=6561 45.033401 38711.359375 56.013 235403.15625 75.043999 20115.740234 150.010498 268981.75 168.020996 301473.34375 189.021393 49552.378906 190.005402 230673.8125 195.020706 20316.939453 196.016006 15608.049805 203.018799 159919.40625 207.022003 17864.060547 208.0159 19702.849609 214.073593 22315.720703 217.016205 132067.046875 218.042297 454273.1875 219.031998 51352.589844 223.015594 110553.578125 249.042496 134104.34375 263.021698 32872.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013940343 PEPMASS=528.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoxacarb_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 INCHI=InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 INCHIAUX=VBCVPMMZEGZULK-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940343 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940343 SCANS=6562 45.033401 27402.509766 52.917702 16689.849609 56.013 252870.875 75.0439 16382.120117 104.0494 23245.619141 132.044296 33701.480469 150.010406 223891.671875 150.054901 28843.009766 155.060303 21992.660156 160.050507 23843.859375 162.010406 65846.34375 163.031006 16741.769531 164.026001 17127.140625 167.025803 18347.320312 168.020996 241219.421875 179.025696 29649.919922 180.020996 22874.410156 189.021301 66597.96875 190.005295 246440.53125 190.047302 37159.960938 195.020706 59481.191406 203.018799 481241.5 204.008408 17274.220703 207.020905 31962.689453 208.016006 27816.509766 217.016205 85424.21875 218.042297 189190.5 219.031906 68598.671875 223.015594 38897.429688 249.042297 17630.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013940344 PEPMASS=528.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoxacarb_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 INCHI=InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 INCHIAUX=VBCVPMMZEGZULK-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940344 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940344 SCANS=6563 45.033401 21854.109375 52.918499 13331.700195 52.919601 10518.349609 56.013 242597.6875 75.0439 13359.219727 81.014503 9994.400391 104.0494 55127.039062 128.061996 16705.009766 132.044296 49493.871094 134.023697 13961.900391 137.015198 12639.650391 149.015305 24907.230469 150.010498 184762.625 150.054993 18357.619141 155.060394 25741.439453 160.050598 16839.230469 162.010498 180104.40625 163.031204 14825.209961 164.026093 21457.720703 167.025894 42213.820312 168.021103 193732.234375 177.034103 22156.439453 179.025803 41901.371094 180.021103 31797.529297 189.0215 61760.601562 190.005402 152813.0625 190.047394 43452.128906 195.020798 50754.558594 203.018906 616784.0625 204.008499 22875.390625 207.020798 18763.570312 208.016098 17689.960938 217.016403 34834.21875 218.042404 34730.691406 219.031998 28926.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013940345 PEPMASS=528.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoxacarb_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 INCHI=InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 INCHIAUX=VBCVPMMZEGZULK-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940345 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940345 SCANS=6564 45.033401 21141.660156 52.917599 17530.050781 52.919498 15788.240234 56.012901 225211.015625 95.049004 15666.450195 104.0494 71726.117188 115.0541 18171.640625 116.061897 14988.599609 127.041603 33769.660156 128.061996 28675.330078 132.044296 42582.011719 134.023605 96910.796875 142.065094 17022.919922 149.015305 45840.101562 150.010406 172229.234375 152.002396 13455.30957 155.060394 25716.259766 162.010498 244435.5625 164.026093 18800.490234 167.025803 50907.269531 168.020996 164110.96875 174.999405 13204.620117 177.033997 21701.490234 179.025803 34923.859375 180.021103 38087.828125 189.0215 46106.859375 190.005402 57658.089844 190.047394 34171.96875 195.020996 26252.349609 203.018799 576538.3125 204.008408 20635.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013940346 PEPMASS=528.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Indoxacarb_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 INCHI=InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 INCHIAUX=VBCVPMMZEGZULK-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940346 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940346 SCANS=6565 45.033401 18488.779297 52.919399 21766.839844 56.012901 204141.328125 95.049004 29668.310547 104.049301 61687.019531 106.028603 29940.080078 115.0541 36243.960938 116.061897 24249.0 122.999496 28158.869141 127.041496 77641.367188 128.061996 37711.308594 132.044296 24389.240234 134.023499 261385.421875 142.065002 21340.419922 149.015198 58207.269531 150.010406 158496.953125 152.002304 30699.599609 154.039902 18458.330078 155.060303 23003.019531 162.010406 210332.53125 164.002197 15382.0 164.026093 14759.620117 167.025803 44116.019531 168.020996 124271.796875 175.023895 21513.919922 177.034103 14024.339844 179.025894 19241.75 180.020996 33748.621094 189.021393 25193.939453 190.005295 14481.25 190.047302 17321.509766 203.018799 388078.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013940347 PEPMASS=528.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Indoxacarb_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 INCHI=InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 INCHIAUX=VBCVPMMZEGZULK-NRFANRHFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940347 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940347 SCANS=6566 95.049103 22876.310547 104.0494 54442.601562 106.028702 67740.929688 115.054199 37879.949219 122.999603 45348.570312 127.041603 66883.140625 128.061996 34647.070312 132.044403 40678.691406 134.023605 209279.65625 149.015305 55284.75 150.010498 193359.046875 152.002396 24935.25 155.060303 32891.828125 162.010498 201328.125 164.026093 23879.849609 167.025803 47447.058594 168.020996 306267.59375 179.025803 38939.390625 180.021103 43551.609375 189.021393 76071.460938 190.005402 181238.953125 190.047394 44674.988281 195.020798 53359.390625 203.018799 757820.0 204.008408 27841.560547 207.020798 24544.259766 208.0159 26922.289062 217.016296 73347.726562 218.042297 139162.078125 219.031998 55099.640625 223.015594 30576.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013940348 PEPMASS=363.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumaphos_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2 INCHI=InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 INCHIAUX=BXNANOICGRISHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940348 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940348 SCANS=6567 52.9179 18783.169922 52.919399 8843.44043 52.9203 2256.219971 90.976402 7135.899902 154.664307 1050.97998 154.676804 2443.080078 158.963898 8610.200195 211.015594 31830.269531 225.985397 1321.01001 226.992599 352637.21875 255.023895 4831.75 288.948395 36450.558594 306.959015 359439.375 334.990295 251554.84375 335.03479 1222.72998 363.021606 447462.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013940349 PEPMASS=363.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumaphos_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2 INCHI=InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 INCHIAUX=BXNANOICGRISHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940349 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940349 SCANS=6568 90.976501 12562.540039 114.961197 22458.599609 211.015594 197807.4375 226.992706 1476495.0 288.9487 164828.78125 290.981903 11544.730469 306.959198 213194.046875 334.990509 79549.960938 363.022095 19090.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013940350 PEPMASS=363.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumaphos_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2 INCHI=InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 INCHIAUX=BXNANOICGRISHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940350 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940350 SCANS=6569 114.961197 83018.867188 211.015594 343719.40625 225.984894 76061.171875 226.992706 1663170.875 288.948486 165593.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013940351 PEPMASS=363.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumaphos_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2 INCHI=InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 INCHIAUX=BXNANOICGRISHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940351 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940351 SCANS=6570 103.054001 23606.150391 114.961098 152362.734375 115.054001 99920.9375 131.048904 80468.859375 132.056702 55966.429688 135.026093 29359.470703 147.026093 127841.0625 148.033905 27951.369141 150.022903 78656.328125 163.020996 56362.308594 164.0289 69590.632812 166.017807 39920.96875 171.002808 21824.210938 191.016006 38244.328125 194.012802 104365.609375 211.015594 299754.125 224.977005 27827.259766 225.985001 223717.140625 226.992706 1037398.3125 288.948486 64545.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013940352 PEPMASS=363.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumaphos_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2 INCHI=InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 INCHIAUX=BXNANOICGRISHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940352 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940352 SCANS=6571 91.054199 49799.410156 96.950699 25023.230469 98.9841 22589.599609 102.046303 17987.710938 103.0541 69490.3125 114.961304 209163.796875 115.054199 242094.859375 119.049103 25168.349609 131.049103 197137.515625 132.0569 100318.203125 135.026306 85691.742188 137.015305 19778.419922 147.026306 205883.765625 147.043793 36630.75 148.034195 29933.410156 148.051895 50004.558594 149.015396 36696.398438 150.023102 82349.773438 155.025894 25295.359375 159.044098 37011.949219 163.021194 105640.8125 164.029007 132248.875 165.010193 33653.300781 166.018005 82872.21875 171.002899 33057.589844 182.012894 31722.509766 191.016205 53342.898438 194.013 135679.8125 196.9823 22267.099609 210.007996 19533.039062 211.015701 156034.1875 225.985107 219503.328125 226.992905 394706.90625 256.976593 25955.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013940353 PEPMASS=363.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumaphos_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2 INCHI=InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 INCHIAUX=BXNANOICGRISHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940353 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940353 SCANS=6572 52.9188 14672.240234 64.9785 14210.75 68.979202 13706.820312 91.0541 136055.0625 95.049004 25570.640625 96.9506 27794.390625 98.984001 27331.189453 102.046303 57063.578125 103.0541 122045.179688 114.961197 227810.234375 115.0541 300506.0625 119.049004 54876.511719 121.010597 19169.910156 125.015198 14245.290039 131.048996 290005.25 132.0569 89111.84375 134.018402 30050.109375 135.026199 127234.21875 136.034103 11480.830078 137.015106 26845.980469 147.026199 181220.78125 147.0439 67234.507812 148.034195 16677.669922 148.051804 71407.953125 149.015305 53697.800781 150.022995 40620.019531 155.025696 24415.699219 159.044006 60359.949219 162.013306 18335.689453 163.021103 138683.796875 164.029007 125213.007812 165.010101 47951.039062 166.018005 80162.382812 171.002899 22435.830078 175.038803 13518.870117 182.012894 62648.949219 191.016098 42325.980469 194.012894 82051.78125 196.982101 15057.679688 211.015594 49640.488281 225.985107 115380.789062 226.992798 88259.359375 256.976593 16968.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013940354 PEPMASS=363.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Coumaphos_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2 INCHI=InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 INCHIAUX=BXNANOICGRISHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940354 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940354 SCANS=6573 91.054001 151715.15625 102.046204 77785.890625 103.054001 102173.53125 114.961197 178153.296875 115.054001 182515.703125 131.048996 188923.515625 132.056793 46919.140625 135.026093 72878.148438 147.026199 100681.429688 147.0439 67273.40625 163.021103 93202.351562 164.0289 66555.4375 194.012894 74014.8125 211.015594 195790.484375 225.985001 161397.9375 226.992798 806177.125 288.9487 116578.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013940355 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinerin II_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 INCHIAUX=SHCRDCOTRILILT-WOBDGSLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940355 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940355 SCANS=6574 52.918098 9806.519531 69.033302 8464.379883 79.054001 35908.519531 83.048897 14400.780273 93.069702 60251.320312 105.069702 8946.349609 107.048897 409492.875 107.085297 431629.46875 121.064598 26961.039062 121.100998 111900.609375 131.085403 33158.699219 135.080307 33990.851562 149.095993 857935.75 150.103699 44319.679688 153.090897 19208.320312 158.018097 32386.419922 163.075394 22315.550781 165.090805 10118.459961 167.106598 38705.261719 181.0858 38461.320312 183.174393 46444.359375 213.112198 19401.980469 361.19989 25871.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013940356 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinerin II_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 INCHIAUX=SHCRDCOTRILILT-WOBDGSLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940356 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940356 SCANS=6575 79.054001 128742.960938 91.0541 31524.050781 93.069702 120414.703125 95.048897 23294.800781 105.069603 25261.259766 107.049004 633599.75 107.085403 361615.96875 121.064598 50123.960938 121.100998 120048.023438 131.085403 37957.378906 135.080307 62739.339844 149.095993 296863.53125 150.103806 69198.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013940357 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinerin II_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 INCHIAUX=SHCRDCOTRILILT-WOBDGSLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940357 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940357 SCANS=6576 69.033203 20295.619141 77.038399 48321.800781 79.054001 267259.3125 91.054001 67799.460938 93.069702 155319.34375 95.048897 76225.078125 105.069702 49981.640625 107.049004 581751.625 107.085403 292684.90625 108.056801 29515.029297 109.064697 26182.169922 121.064598 57634.441406 121.100998 76254.273438 131.085495 31036.460938 135.080307 68053.703125 149.095993 78397.960938 150.103897 40839.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013940358 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinerin II_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 INCHIAUX=SHCRDCOTRILILT-WOBDGSLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940358 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940358 SCANS=6577 77.038399 85288.851562 79.054001 410087.4375 91.054001 109056.296875 93.069702 153634.765625 95.048897 149125.09375 105.044502 32816.0 105.069702 75769.40625 107.049004 338056.1875 107.085403 189330.1875 108.056801 32875.71875 109.064598 36466.660156 121.064697 52461.070312 121.101097 32065.810547 135.080399 51224.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940359 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinerin II_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 INCHIAUX=SHCRDCOTRILILT-WOBDGSLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940359 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940359 SCANS=6578 51.0228 21780.269531 77.038399 117276.046875 79.054001 443254.96875 91.054001 161185.90625 93.069702 109595.320312 95.048897 258128.21875 105.044601 56679.230469 105.069702 81008.242188 107.049004 142110.015625 107.085403 98913.492188 108.056801 20846.699219 109.064598 37401.308594 121.064697 35101.300781 135.080399 27150.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940360 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cinerin II_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 INCHIAUX=SHCRDCOTRILILT-WOBDGSLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940360 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940360 SCANS=6579 51.022701 34028.871094 55.054001 18221.710938 65.038399 19903.380859 77.038399 152206.625 79.054001 380504.78125 91.054001 200635.546875 93.069702 70112.40625 95.048897 386714.96875 105.044601 90554.796875 105.069702 67858.023438 107.049004 55519.800781 107.085403 43330.589844 109.064598 30994.640625 121.064697 24541.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940361 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cinerin II_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 INCHIAUX=SHCRDCOTRILILT-WOBDGSLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940361 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940361 SCANS=6580 51.022701 37674.878906 65.0383 26107.580078 77.0383 144842.765625 79.054001 269468.375 91.054001 134926.671875 93.069702 81179.203125 95.048897 289338.40625 105.044502 65310.28125 105.069702 52473.101562 107.049004 179272.34375 107.085297 99816.367188 108.056801 15808.69043 109.064598 24720.890625 121.064598 28698.320312 121.100998 17595.080078 135.080399 27105.179688 147.670807 19994.039062 147.679398 23327.699219 147.699997 26401.679688 147.710602 20140.609375 149.095993 12775.860352 END IONS BEGIN IONS TITLE=CCMSLIB00013940362 PEPMASS=428.959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenapyr_CE15 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN1C(=C(C#N)C(Br)=C1C(F)(F)F)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 INCHIAUX=CWFOCCVIPCEQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940362 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940362 SCANS=6581 52.916599 5259.620117 52.9179 6201.790039 52.9188 21229.75 154.676605 2816.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013940363 PEPMASS=428.959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenapyr_CE30 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN1C(=C(C#N)C(Br)=C1C(F)(F)F)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 INCHIAUX=CWFOCCVIPCEQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940363 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940363 SCANS=6582 52.9165 2843.02002 52.918201 3055.100098 52.9193 3700.070068 52.9203 3952.600098 88.475998 1261.27002 137.637802 1285.569946 154.663498 1888.359985 283.313385 1261.410034 END IONS BEGIN IONS TITLE=CCMSLIB00013940364 PEPMASS=428.959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenapyr_CE45 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN1C(=C(C#N)C(Br)=C1C(F)(F)F)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 INCHIAUX=CWFOCCVIPCEQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940364 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940364 SCANS=6583 52.917198 9320.230469 52.918701 13724.459961 52.919701 8926.639648 154.660904 1854.969971 154.677994 4070.110107 160.378906 1377.300049 END IONS BEGIN IONS TITLE=CCMSLIB00013940365 PEPMASS=428.959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenapyr_CE60 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN1C(=C(C#N)C(Br)=C1C(F)(F)F)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 INCHIAUX=CWFOCCVIPCEQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940365 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940365 SCANS=6584 52.9175 8070.330078 52.9189 15084.950195 52.920101 8046.580078 335.054504 1440.469971 END IONS BEGIN IONS TITLE=CCMSLIB00013940366 PEPMASS=428.959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenapyr_CE75 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN1C(=C(C#N)C(Br)=C1C(F)(F)F)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 INCHIAUX=CWFOCCVIPCEQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940366 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940366 SCANS=6585 45.033298 2161.52002 52.917702 16273.110352 52.919201 16147.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013940367 PEPMASS=428.959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Chlorfenapyr_CE90 [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN1C(=C(C#N)C(Br)=C1C(F)(F)F)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 INCHIAUX=CWFOCCVIPCEQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940367 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940367 SCANS=6586 52.9175 20134.460938 52.919899 15370.049805 73.0467 2398.98999 154.678604 2180.51001 160.842407 1463.660034 END IONS BEGIN IONS TITLE=CCMSLIB00013940368 PEPMASS=428.959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Chlorfenapyr_CE25,38,59" [M+Na]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOCN1C(=C(C#N)C(Br)=C1C(F)(F)F)C1=CC=C(Cl)C=C1 INCHI=InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 INCHIAUX=CWFOCCVIPCEQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940368 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940368 SCANS=6587 74.673599 1332.459961 122.169998 1225.890015 147.664597 2349.290039 147.670502 2812.02002 147.675201 2773.649902 147.680695 3869.97998 147.697006 2786.879883 147.702499 2869.370117 147.707001 2567.209961 147.712799 1755.699951 154.6642 1634.930054 192.746994 1248.680054 271.887695 1220.599976 431.113892 1270.079956 END IONS BEGIN IONS TITLE=CCMSLIB00013940369 PEPMASS=760.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinetoram II; Spinetoram L_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,35+,36+,38+,40+,41-,42-,43+/m1/s1 INCHIAUX=KWVYSEWJJXXTEZ-GDMNSMANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940369 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940369 SCANS=6588 40.3773 2684.639893 40.917 3316.52002 42.635799 3297.360107 44.306801 2178.070068 48.478199 3010.77002 49.183498 3117.310059 52.9133 3227.649902 52.9174 31849.410156 52.918499 20751.199219 52.919399 13220.040039 52.9203 6895.830078 52.9216 6565.609863 55.454399 3901.090088 55.518299 2131.810059 67.954597 3854.969971 67.9562 2222.76001 68.246101 2825.659912 71.505203 2738.110107 72.166298 3218.060059 73.4039 2300.820068 73.442802 3242.610107 74.378197 2746.02002 74.405899 2858.550049 75.253899 3386.0 75.446602 2338.340088 76.920799 2184.959961 77.049896 2880.25 78.350098 3364.949951 83.967499 2188.590088 85.710098 3074.070068 91.681702 3056.830078 92.867996 3286.98999 97.064697 13872.339844 97.794403 2197.669922 98.096199 51411.25 99.080299 23924.839844 121.847198 3290.449951 141.704102 2938.719971 142.122498 10516112.0 143.1259 96532.523438 143.543701 3540.719971 154.661301 4587.490234 154.679794 5925.459961 157.085602 6712.390137 159.101807 7618.419922 160.133499 19070.300781 161.335297 3113.340088 161.548706 2302.51001 166.817993 3338.959961 170.330902 2628.580078 200.260895 2752.439941 203.127808 81617.640625 216.732697 3762.209961 227.460907 2660.840088 256.250702 2556.189941 343.067993 3491.919922 364.737213 3105.22998 521.546204 2501.600098 760.500122 71472.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013940370 PEPMASS=760.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinetoram II; Spinetoram L_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,35+,36+,38+,40+,41-,42-,43+/m1/s1 INCHIAUX=KWVYSEWJJXXTEZ-GDMNSMANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940370 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940370 SCANS=6589 41.0387 2147.570068 43.017799 7011.620117 44.0495 2882.159912 45.033401 10630.950195 46.064999 10699.830078 52.915798 1546.599976 52.916801 5886.290039 52.9184 10351.379883 52.919498 7407.379883 52.921001 3803.379883 55.054199 4137.049805 57.033298 17120.300781 57.069698 3357.649902 58.0653 1880.170044 59.048901 27820.609375 61.028198 1951.579956 67.054001 4807.299805 69.069603 40068.859375 70.065102 2304.570068 71.048897 17176.619141 72.044197 15918.110352 72.080704 14471.089844 73.064598 19043.070312 75.040001 1649.839966 75.0438 94018.351562 79.054001 7846.180176 81.069702 1851.410034 83.048897 8679.580078 83.085297 11984.780273 84.080803 4150.740234 85.064499 17066.199219 87.0438 6942.430176 89.059502 6260.049805 95.048897 14756.490234 95.085197 6304.060059 97.064598 192511.25 98.096199 346178.03125 99.0438 93079.726562 99.0802 174564.1875 101.059502 7511.25 103.075302 6478.100098 109.065002 1892.969971 111.043999 9772.910156 113.059502 9602.950195 113.095802 1836.390015 115.075203 104982.757812 124.1119 13969.80957 125.059601 39016.570312 127.075203 69453.460938 129.090805 19660.220703 131.070602 3076.139893 139.075302 3037.540039 141.091202 12903.620117 141.705307 10417.410156 142.122604 7416111.5 142.542007 10721.490234 143.070297 6586.589844 143.1064 13815.480469 143.1259 83669.757812 144.138107 2597.649902 145.085999 8338.049805 154.660797 3890.439941 154.678299 4068.050049 156.138306 1766.689941 157.085907 120081.523438 159.101501 112119.59375 160.133194 94931.390625 171.101593 32521.140625 203.127808 145958.921875 203.148102 2466.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013940371 PEPMASS=760.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinetoram II; Spinetoram L_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,35+,36+,38+,40+,41-,42-,43+/m1/s1 INCHIAUX=KWVYSEWJJXXTEZ-GDMNSMANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940371 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940371 SCANS=6590 41.038502 13971.139648 43.0177 30976.289062 45.033298 41630.890625 46.064899 24751.009766 52.918598 16730.130859 55.054001 29056.460938 56.049301 17540.980469 57.033298 55205.429688 59.048901 49835.03125 67.054001 28934.009766 69.069603 111687.890625 71.048897 67874.460938 72.044098 48230.429688 72.080498 30401.779297 73.064598 34371.898438 75.0438 200024.34375 79.054001 35818.109375 81.069603 18382.25 83.048897 32608.359375 83.085297 33375.351562 85.064499 46425.269531 87.0438 44950.230469 89.059502 14396.339844 95.048897 42825.21875 95.085197 18982.339844 97.064598 441911.21875 98.096199 1033885.5625 99.0438 151537.015625 99.0802 342245.40625 101.059402 27661.689453 103.075104 14719.280273 109.064598 18463.880859 111.0439 30218.210938 113.059502 16771.800781 115.075203 175096.46875 124.112 40162.148438 125.059502 124717.132812 127.075203 104925.046875 129.090805 29739.810547 141.090897 21371.839844 142.122498 4217734.0 143.1259 48314.589844 157.085907 83204.34375 159.101501 43297.039062 160.133194 75828.3125 171.101303 16615.869141 203.127701 13623.120117 211.111893 14218.990234 213.090897 15419.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940372 PEPMASS=760.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinetoram II; Spinetoram L_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,35+,36+,38+,40+,41-,42-,43+/m1/s1 INCHIAUX=KWVYSEWJJXXTEZ-GDMNSMANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940372 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940372 SCANS=6591 41.038399 28749.880859 43.0177 66725.648438 44.049301 19769.769531 45.033298 77370.429688 46.064899 31718.869141 52.917702 18448.609375 55.054001 69662.382812 56.049301 40932.890625 57.033298 85726.148438 59.048901 62368.398438 67.054001 64358.78125 69.069603 176208.671875 71.048897 99928.671875 72.044098 79374.023438 72.080498 45449.710938 73.064499 39150.421875 75.0438 219474.984375 79.054001 63089.339844 81.069603 30791.019531 83.048798 59356.101562 83.085297 37756.160156 85.064499 52220.878906 87.0438 89904.242188 95.048897 45607.960938 95.085197 26678.460938 97.064499 532612.25 98.096199 1585823.375 99.0438 155998.3125 99.0802 320772.34375 101.059402 35618.289062 109.064598 22654.939453 111.0438 32870.101562 115.075104 128783.773438 124.1119 56165.648438 125.059502 98433.21875 127.075203 47634.851562 142.122498 2175083.0 143.1259 20994.289062 157.085907 18331.359375 160.133194 38639.898438 169.100998 35273.339844 183.116898 25180.560547 211.111801 23538.910156 END IONS BEGIN IONS TITLE=CCMSLIB00013940373 PEPMASS=760.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinetoram II; Spinetoram L_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,35+,36+,38+,40+,41-,42-,43+/m1/s1 INCHIAUX=KWVYSEWJJXXTEZ-GDMNSMANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940373 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940373 SCANS=6592 41.038399 46142.449219 43.017601 91396.148438 44.049301 25936.490234 45.033298 102386.828125 46.064899 34673.878906 55.017601 26580.460938 55.054001 107493.773438 56.049301 71171.929688 57.033298 104960.53125 59.048901 64730.441406 61.028198 17567.949219 67.054001 94617.921875 69.069603 191188.078125 71.048897 120793.523438 72.044098 89707.921875 72.080498 60192.019531 73.064499 34783.199219 75.0438 204598.75 79.054001 87407.773438 81.069603 39262.808594 83.048897 62861.070312 83.085297 31924.609375 84.080498 16640.619141 85.064499 47387.390625 85.088303 29681.939453 87.0438 117748.679688 95.048897 38370.949219 95.085197 27931.789062 97.064499 445103.40625 98.096199 1738532.25 99.0438 127108.65625 99.0802 198785.703125 101.059402 36479.679688 109.064598 16598.130859 111.0439 24176.960938 115.075104 58989.660156 124.1119 59422.890625 125.059502 50964.648438 142.122498 921185.6875 154.077499 16591.949219 155.085495 18183.300781 167.085403 31233.210938 168.093094 16541.630859 169.101105 43828.21875 183.116806 28547.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013940374 PEPMASS=760.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Spinetoram II; Spinetoram L_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,35+,36+,38+,40+,41-,42-,43+/m1/s1 INCHIAUX=KWVYSEWJJXXTEZ-GDMNSMANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940374 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940374 SCANS=6593 41.038399 67771.039062 42.033699 19262.179688 43.0177 120779.859375 44.049301 43523.960938 45.033298 116728.648438 46.064899 35574.050781 47.048901 16792.359375 52.917099 13307.0 52.9184 19312.160156 53.038399 16572.039062 55.017601 35895.679688 55.054001 147293.3125 56.049301 107110.773438 57.033298 104172.640625 58.064899 18848.689453 59.048901 67934.71875 60.020401 19689.599609 61.028198 14553.610352 65.0383 13770.200195 67.054001 107249.40625 69.033203 11770.769531 69.069603 171966.234375 70.064903 33288.089844 71.048897 116576.640625 72.044098 81323.570312 72.080498 74777.25 73.064499 25061.019531 75.0438 169913.375 79.054001 95307.960938 81.069603 39835.738281 82.0411 18230.599609 83.048897 58077.328125 83.085297 20508.859375 84.080597 24782.929688 85.028198 12783.219727 85.064598 30747.480469 85.088303 59096.019531 86.096199 12442.110352 87.0438 107773.523438 95.048897 34189.429688 95.085297 20223.830078 97.064499 299031.6875 98.096199 1524394.25 99.0438 80698.65625 99.0802 90094.679688 101.059402 23536.890625 111.0438 13507.580078 115.075104 20732.179688 124.1119 41421.769531 125.059601 17978.019531 141.069702 19647.759766 142.122498 326744.34375 143.085297 19824.240234 153.069702 19062.259766 154.077606 39238.121094 155.085403 30084.580078 167.085403 46335.660156 168.093307 32674.429688 169.101196 36236.800781 183.116699 15493.089844 END IONS BEGIN IONS TITLE=CCMSLIB00013940375 PEPMASS=760.499 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Spinetoram II; Spinetoram L_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC INCHI=InChI=1S/C43H69NO10/c1-11-27-14-13-15-36(54-38-17-16-35(44(7)8)25(5)50-38)24(4)39(46)34-21-32-30(33(34)22-37(45)52-27)18-23(3)29-19-28(20-31(29)32)53-43-42(48-10)41(49-12-2)40(47-9)26(6)51-43/h18,21,24-33,35-36,38,40-43H,11-17,19-20,22H2,1-10H3/t24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,35+,36+,38+,40+,41-,42-,43+/m1/s1 INCHIAUX=KWVYSEWJJXXTEZ-GDMNSMANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940375 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940375 SCANS=6594 71.048897 78224.46875 72.044098 81305.671875 72.080498 55881.898438 75.0438 222161.4375 79.054001 79503.09375 81.069603 32716.990234 83.048897 56722.070312 83.085297 37419.320312 85.064499 55562.628906 87.0438 90980.179688 95.048897 60245.988281 97.064499 658310.75 98.096199 2071768.125 99.0438 226054.46875 99.0802 456831.9375 101.059502 38421.578125 111.0439 41777.289062 115.075203 223386.515625 124.1119 80409.101562 125.059502 141572.265625 127.075203 131305.984375 129.090805 37799.320312 142.122498 9452399.0 143.125793 93837.1875 147.677994 35414.789062 157.0858 155345.421875 159.101501 115533.796875 160.133102 141122.84375 169.101196 43748.261719 171.101303 42065.308594 183.116898 31958.789062 203.127808 189603.8125 211.111694 32613.429688 760.499878 118186.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013940376 PEPMASS=298.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Teroxirone; Triglycidyl isocyanurate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 INCHI=InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 INCHIAUX=OUPZKGBUJRBPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940376 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940376 SCANS=6595 52.917198 5392.959961 52.9179 6289.790039 52.918999 7513.959961 52.919601 6457.169922 52.9203 1503.810059 54.0336 1458.550049 55.017601 8407.070312 56.049198 1322.01001 57.033199 19598.300781 74.059601 1838.160034 82.0242 1727.800049 82.028397 121368.132812 84.044197 1315.650024 87.0186 20249.099609 99.018799 2507.070068 100.039101 10660.44043 113.034401 5144.930176 114.057602 1731.469971 114.065804 79956.976562 125.034302 17508.189453 130.024399 442765.125 143.044907 48133.78125 154.663605 1923.76001 156.0401 39725.171875 168.040207 28685.300781 186.050705 110477.101562 212.065308 1391.23999 224.066498 12611.69043 242.077393 28972.390625 280.093506 4145.240234 280.165588 88044.5625 298.103607 162291.359375 298.176086 641249.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940377 PEPMASS=298.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Teroxirone; Triglycidyl isocyanurate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 INCHI=InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 INCHIAUX=OUPZKGBUJRBPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940377 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940377 SCANS=6596 44.0494 32720.169922 54.033699 22546.599609 55.0177 27906.720703 57.033401 44067.460938 69.992203 20908.189453 70.028603 22798.810547 82.028603 304982.8125 87.018799 96443.90625 99.018799 31615.429688 113.0345 29462.140625 114.066101 734347.9375 125.034599 33259.121094 126.066101 26524.660156 130.024796 651498.9375 143.045197 26949.349609 156.040497 30882.710938 186.051102 28006.429688 262.154999 25240.289062 280.165894 315320.96875 298.1763 194880.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013940378 PEPMASS=298.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Teroxirone; Triglycidyl isocyanurate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 INCHI=InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 INCHIAUX=OUPZKGBUJRBPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940378 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940378 SCANS=6597 44.013 29810.679688 44.049301 158386.90625 54.033699 51686.410156 55.0177 21977.269531 56.012901 27721.210938 57.033298 54361.441406 69.992203 75532.351562 70.028603 40017.550781 82.028603 288513.6875 87.0187 173060.265625 98.070999 30059.060547 99.018799 32763.689453 114.066002 942774.75 126.066002 106934.257812 130.024704 364495.75 137.095901 32857.148438 234.160294 29448.75 252.171005 22738.900391 262.155396 40299.058594 280.165985 129874.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013940379 PEPMASS=298.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Teroxirone; Triglycidyl isocyanurate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 INCHI=InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 INCHIAUX=OUPZKGBUJRBPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940379 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940379 SCANS=6598 44.012901 56535.210938 44.049301 306730.71875 54.0336 83721.773438 56.012901 40833.011719 57.033298 46884.011719 67.054001 26423.669922 69.992104 147934.171875 70.028503 36222.578125 79.054001 25559.310547 82.028503 209851.40625 87.0186 170453.484375 93.069702 34117.078125 95.085297 37699.140625 98.071098 38115.03125 109.075897 30352.349609 114.066101 451093.125 126.0662 54399.75 130.024597 118999.546875 137.095993 26977.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013940380 PEPMASS=298.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Teroxirone; Triglycidyl isocyanurate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 INCHI=InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 INCHIAUX=OUPZKGBUJRBPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940380 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940380 SCANS=6599 42.033699 26561.339844 44.013 72335.4375 44.049301 350610.15625 54.033699 99514.929688 55.0289 24724.919922 55.054001 18454.689453 56.012901 38319.558594 57.033298 39360.589844 67.054001 47040.421875 69.044502 19109.259766 69.992203 195259.640625 70.028603 31277.089844 72.044098 30663.550781 79.054001 30998.429688 81.069603 20099.320312 82.028603 117531.75 87.0187 98111.21875 91.053902 29354.699219 93.069603 27247.820312 95.085297 39344.371094 98.070999 23810.660156 109.075798 19462.169922 110.0709 14759.839844 114.066002 144398.34375 130.024704 25142.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013940381 PEPMASS=298.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Teroxirone; Triglycidyl isocyanurate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 INCHI=InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 INCHIAUX=OUPZKGBUJRBPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940381 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940381 SCANS=6600 42.033798 24031.880859 44.012901 76226.796875 44.0494 334494.0 54.0336 100892.367188 55.029099 35038.03125 55.054199 23381.619141 56.012901 35652.160156 57.033298 27019.160156 67.054199 46720.460938 69.0448 17693.839844 69.992104 208543.765625 70.028503 18565.740234 72.044403 26918.490234 79.054199 32153.990234 81.069901 17292.050781 82.028503 55479.03125 87.0186 39432.261719 91.054298 33714.421875 93.069901 16863.0 95.085701 21259.630859 114.066399 33842.371094 122.071701 16759.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013940382 PEPMASS=298.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Teroxirone; Triglycidyl isocyanurate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 INCHI=InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 INCHIAUX=OUPZKGBUJRBPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940382 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940382 SCANS=6601 54.0336 64862.25 56.012901 27559.710938 57.033298 30417.839844 67.0541 26082.320312 69.992104 149533.890625 70.028603 22549.150391 82.028503 137015.390625 87.0187 96925.109375 114.066101 355195.59375 126.066101 41304.339844 130.024704 119651.546875 262.155396 28592.289062 280.166199 88592.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013940383 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-6-Dimethylaniline; 2,6-Xylidine_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N INCHI=InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 INCHIAUX=UFFBMTHBGFGIHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940383 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940383 SCANS=6602 79.054001 60682.671875 105.033302 81511.203125 105.069801 180223.0625 107.0728 277592.21875 122.059898 146410.0625 122.096298 2874781.25 123.080299 46673.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013940384 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-6-Dimethylaniline; 2,6-Xylidine_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N INCHI=InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 INCHIAUX=UFFBMTHBGFGIHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940384 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940384 SCANS=6603 44.012901 33373.230469 77.0383 59034.859375 79.054001 249295.625 95.048897 82562.648438 103.054001 131885.765625 105.033203 89921.398438 105.069702 992882.125 106.064903 34654.371094 107.072701 818443.5625 122.096199 763768.75 123.0802 55701.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013940385 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-6-Dimethylaniline; 2,6-Xylidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=CC(C)=C1N INCHI=InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 INCHIAUX=UFFBMTHBGFGIHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940385 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940385 SCANS=6604 44.012901 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67.054001 4837.839844 68.0494 14674.360352 69.069603 72055.679688 71.085403 5579.549805 72.080597 5934.899902 79.050003 788.640015 79.054001 140004.453125 84.080597 621.200012 86.096298 9186.410156 96.0746 1675.22998 96.080597 126634.25 97.064598 43581.878906 113.790199 1942.829956 114.066704 1001.320007 114.091202 6002930.5 114.3937 2743.469971 END IONS BEGIN IONS TITLE=CCMSLIB00013940391 PEPMASS=114.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclohexanone oxime_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ON=C1CCCCC1 INCHI=InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2 INCHIAUX=VEZUQRBDRNJBJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940391 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940391 SCANS=6610 41.038502 100409.351562 42.033699 2666.949951 43.0177 3279.26001 43.0541 52284.289062 44.013 195160.796875 44.015202 1015.47998 44.0494 13856.730469 44.7075 430.429993 46.028599 6204.049805 52.918301 2182.590088 55.0177 37928.730469 55.0541 78530.3125 67.0541 44461.148438 68.049301 41060.371094 69.066002 1995.01001 69.069702 289897.15625 69.074097 1841.930054 70.065002 15202.870117 71.049004 15790.209961 71.085403 14466.379883 72.044098 776.26001 72.080597 36569.660156 77.038399 8851.780273 79.049301 883.840027 79.0541 416520.625 79.059303 1374.0 81.057297 4144.47998 84.080704 6621.870117 86.059898 1526.51001 86.096298 38898.78125 95.049004 8676.650391 96.074203 2746.060059 96.080704 283274.65625 96.0877 2418.860107 97.058502 1148.469971 97.064697 90741.53125 114.082397 490.420013 114.091301 1916681.125 END IONS BEGIN IONS TITLE=CCMSLIB00013940392 PEPMASS=114.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Cyclohexanone oxime_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ON=C1CCCCC1 INCHI=InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2 INCHIAUX=VEZUQRBDRNJBJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940392 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940392 SCANS=6611 41.038399 58386.0 42.0098 1085.569946 42.033699 6290.430176 43.0177 2838.620117 43.0541 4748.629883 44.012901 429389.96875 44.015202 5267.689941 44.016201 2174.800049 44.0494 2409.5 51.0228 2346.159912 53.013199 4948.629883 53.038399 7604.709961 55.0177 23955.400391 55.054001 58583.710938 67.0541 2035.819946 68.049301 737.109985 69.069603 7154.569824 77.038399 6216.100098 79.0541 11116.290039 80.049202 835.099976 95.048897 18551.509766 105.044296 1050.349976 114.0905 534.929993 END IONS BEGIN IONS TITLE=CCMSLIB00013940393 PEPMASS=114.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclohexanone oxime_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ON=C1CCCCC1 INCHI=InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2 INCHIAUX=VEZUQRBDRNJBJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940395 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940395 SCANS=6614 41.038399 100022.046875 42.033699 8868.990234 43.0541 8407.370117 44.012901 589468.0 44.0494 8573.900391 51.0228 7026.709961 52.9184 10754.230469 53.038502 17782.480469 55.0177 32756.539062 55.054001 89688.929688 77.038399 22533.689453 79.054001 6146.370117 95.049004 28734.960938 END IONS BEGIN IONS TITLE=CCMSLIB00013940396 PEPMASS=114.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Cyclohexanone oxime_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ON=C1CCCCC1 INCHI=InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2 INCHIAUX=VEZUQRBDRNJBJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940396 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940396 SCANS=6615 41.038399 59733.269531 42.033798 7889.399902 43.0177 4612.890137 44.012901 563550.625 44.015202 5877.899902 44.0494 4374.200195 51.0228 13037.179688 52.918098 9719.799805 53.013302 3785.100098 53.038502 12644.219727 55.0177 17163.869141 55.0541 29634.619141 77.038399 8293.360352 95.049103 5237.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013940397 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N-Diglycidyl-4-glycidyloxyaniline_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=AHIPJALLQVEEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940397 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940397 SCANS=6616 146.059998 102621.023438 148.075699 71293.640625 158.096405 50915.28125 160.075607 82339.539062 162.091293 53968.191406 172.075699 104283.070312 174.091293 115074.882812 176.070694 112053.539062 178.086304 116998.476562 184.075699 40561.378906 186.091293 87327.296875 190.086395 86061.328125 192.101898 245103.4375 202.086304 130840.671875 203.094101 62005.980469 204.101898 345337.4375 216.102005 118989.226562 218.117599 127465.476562 220.097 100903.976562 221.104706 112170.859375 222.112595 59832.320312 230.117706 142168.0 234.112595 476203.8125 248.128296 199896.5625 260.128296 228727.640625 278.108887 50358.351562 278.138885 798028.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940398 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N-Diglycidyl-4-glycidyloxyaniline_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=AHIPJALLQVEEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940398 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940398 SCANS=6617 57.033401 39253.28125 91.0541 55488.898438 103.0541 66989.132812 117.057198 51537.75 118.065002 91136.5 130.065094 129708.710938 131.072906 45295.289062 132.080704 57577.121094 133.0522 40472.550781 134.059998 71874.453125 136.075699 61137.789062 143.072906 65345.488281 144.080704 92848.0625 145.0522 45938.101562 146.059998 244748.234375 147.067795 41177.421875 148.075699 138073.15625 156.080795 54396.550781 158.059998 47794.199219 158.096405 56193.691406 159.067795 48020.921875 160.075607 179880.125 162.091293 78100.578125 164.070496 55511.128906 172.075699 180447.6875 173.083496 69166.101562 174.091293 162464.859375 176.070602 456607.46875 178.086197 99762.90625 184.075699 53031.800781 186.091293 87023.890625 190.086304 109696.03125 191.093994 40455.859375 192.101898 345776.09375 198.091293 38883.410156 202.086304 192613.140625 203.094101 42232.339844 204.101898 400988.4375 216.102005 84196.09375 218.117706 53095.308594 220.096893 42560.710938 221.104507 61815.691406 230.117798 52102.058594 234.112595 103172.929688 248.128204 43746.570312 260.128387 35719.128906 278.109192 55038.761719 END IONS BEGIN IONS TITLE=CCMSLIB00013940399 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N-Diglycidyl-4-glycidyloxyaniline_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=AHIPJALLQVEEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940399 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940399 SCANS=6618 57.033298 54696.261719 77.038399 61458.921875 79.054001 38958.058594 91.054001 207868.703125 93.069702 29564.740234 95.048897 83312.953125 103.0541 233020.296875 104.049301 32797.851562 105.069702 39445.371094 106.065002 33803.351562 107.048897 48120.359375 115.0541 39139.101562 117.057198 128549.679688 117.069603 27439.650391 118.065002 158913.171875 120.044197 98536.367188 120.080704 44980.558594 122.059898 66325.40625 129.057205 49597.71875 129.069702 27174.740234 130.065002 189688.109375 131.049103 31954.939453 131.0728 62425.980469 132.044296 33576.578125 132.080704 83269.25 133.0522 81601.390625 134.059906 151109.4375 135.067703 57236.050781 136.075607 150704.734375 143.072906 89651.4375 144.080704 144938.53125 145.0522 42126.289062 145.088501 33029.351562 146.059998 301836.8125 147.067703 43505.648438 148.075699 137958.84375 156.080795 52742.671875 158.059998 53792.558594 158.096497 33527.460938 159.067902 67999.679688 160.075699 191042.4375 162.091293 56457.859375 164.070496 95693.648438 170.059998 32257.980469 172.075699 160986.15625 173.083603 38785.988281 174.091293 103513.476562 176.070602 330414.0625 178.086304 62588.378906 184.075699 39588.949219 186.0914 47250.429688 190.086304 41054.660156 192.101898 159482.0625 202.086304 141025.359375 204.102005 96817.976562 278.109406 49525.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940400 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N-Diglycidyl-4-glycidyloxyaniline_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=AHIPJALLQVEEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940400 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940400 SCANS=6619 57.033298 48993.429688 65.038399 55087.320312 77.038399 125466.601562 79.054001 60322.191406 91.054001 316756.75 95.048897 172228.4375 103.054001 275119.53125 104.049301 56734.949219 105.069702 38959.671875 106.065002 58149.988281 107.048897 101568.539062 107.0728 38316.128906 115.0541 76406.007812 117.057198 197868.640625 118.065002 194366.15625 120.044197 147334.296875 120.080704 42625.890625 122.059898 90940.320312 124.0308 36970.980469 129.057297 50106.339844 130.065002 212513.546875 131.049103 36792.070312 131.072906 63523.808594 132.080704 88562.632812 133.0522 97135.59375 134.059906 184013.09375 135.067795 48815.5 136.075607 161518.484375 143.072906 90459.546875 144.080704 151542.765625 146.059998 307910.125 148.075699 82486.359375 156.080795 46378.121094 158.060104 39613.679688 159.067902 63144.570312 160.075699 136532.71875 164.070297 45048.96875 172.075699 107965.859375 174.0914 38858.371094 176.070602 81224.03125 178.086197 40458.449219 202.086304 55429.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013940401 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N-Diglycidyl-4-glycidyloxyaniline_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=AHIPJALLQVEEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940401 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940401 SCANS=6620 57.033298 34377.648438 65.038399 117075.703125 77.038399 178164.9375 79.054001 77193.226562 80.049301 30372.179688 91.054001 329660.375 92.049202 34128.578125 93.057098 33534.550781 94.0411 34560.320312 95.048897 229013.25 103.054001 201042.359375 104.049301 81905.6875 105.044601 37514.261719 105.057098 38549.449219 105.069702 33560.898438 106.065002 76769.679688 107.049004 128943.0 107.0728 38903.871094 111.043999 37345.101562 115.0541 112111.289062 116.0494 33204.089844 117.057198 255292.953125 117.069397 29347.25 118.065002 208279.03125 120.044197 128832.328125 120.080704 28323.519531 122.015198 31601.140625 122.059898 96763.640625 124.030899 64207.390625 128.061905 33334.199219 129.057297 45258.339844 130.065002 215398.84375 131.048996 36046.199219 131.0728 54525.238281 132.080704 60750.96875 133.052094 89048.351562 134.059998 137071.4375 136.075607 96570.9375 142.065002 39635.230469 143.072906 78473.671875 144.080704 112367.203125 146.059998 246242.015625 148.075607 35254.921875 154.065094 34457.519531 156.080795 35084.828125 159.067902 44130.371094 160.075607 65393.851562 172.075699 59274.511719 END IONS BEGIN IONS TITLE=CCMSLIB00013940402 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N-Diglycidyl-4-glycidyloxyaniline_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=AHIPJALLQVEEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940402 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940402 SCANS=6621 45.983898 21683.759766 51.0228 48354.960938 57.033401 21323.410156 65.038399 185408.9375 66.046303 32506.660156 77.038498 205218.234375 78.046303 34579.140625 79.0541 78660.15625 80.049301 39331.390625 89.038498 52530.898438 90.046402 47362.089844 91.0541 305072.875 92.049301 52074.21875 93.033501 21395.869141 93.057297 37907.289062 94.041199 56191.28125 95.049103 269766.25 96.044296 26507.529297 102.046402 25943.580078 103.054199 137967.15625 104.0494 97833.1875 105.044701 42810.160156 105.057297 41144.800781 105.069901 24952.630859 106.065102 76043.601562 107.049004 121334.601562 107.072998 20283.339844 111.044098 42253.058594 115.054298 133402.296875 116.0494 36702.941406 117.057297 270354.6875 117.069298 20472.289062 118.065102 187958.953125 120.044296 89928.601562 121.0522 24017.289062 122.059998 92625.257812 124.030899 47358.789062 128.049698 24044.199219 128.062103 34016.390625 129.057404 33724.96875 130.065201 199270.859375 131.049301 28969.5 131.073105 39566.328125 132.080902 30306.25 133.052307 63251.769531 134.060104 78219.773438 136.075806 35695.820312 142.065308 38661.730469 143.073196 59531.328125 144.080994 66472.992188 146.060196 166533.9375 154.065399 35626.988281 156.0811 20882.460938 159.067993 20527.869141 160.076004 25557.080078 172.076004 24850.720703 183.035797 18523.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013940403 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N-Diglycidyl-4-glycidyloxyaniline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC=C(C=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=AHIPJALLQVEEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940403 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940403 SCANS=6622 51.022701 56891.140625 57.033298 27625.669922 63.022701 20124.25 65.0383 143599.0625 66.046097 28176.679688 77.0383 177540.984375 78.046097 25011.429688 79.054001 61553.199219 80.049202 31194.800781 89.0383 61888.308594 90.046204 38685.648438 91.054001 272340.4375 92.049202 32127.369141 93.056999 25960.900391 94.0411 42620.410156 95.048897 211093.9375 96.044098 18646.289062 102.046204 19920.259766 103.054001 181936.65625 104.049202 74946.789062 105.044502 35347.980469 105.057098 24911.710938 105.069603 25393.679688 106.064903 52390.898438 107.048897 83371.0625 107.072701 17440.150391 111.0438 27073.050781 115.054001 97040.203125 116.049301 25530.310547 117.057098 216373.40625 117.069397 21120.560547 118.064903 160538.125 120.044197 89673.5 120.080597 24372.130859 122.059799 73208.40625 124.030899 27184.439453 128.049393 18503.580078 128.061798 27374.009766 129.057205 38320.371094 130.065002 189243.84375 131.048996 29800.960938 131.072693 47198.25 132.044205 22967.730469 132.080597 57413.519531 133.052094 72124.09375 134.059906 119533.0625 135.067596 27063.689453 136.0755 95394.789062 142.065002 33989.109375 143.0728 73803.0 144.080597 108197.65625 145.052002 23844.150391 146.059906 238091.015625 147.067596 20435.980469 147.675095 19944.869141 147.696198 22413.050781 147.705505 21129.419922 148.075607 61861.890625 154.065002 36736.949219 156.080597 35758.058594 158.059906 33128.03125 159.067795 47854.808594 160.0755 104236.53125 162.091202 25064.410156 164.070496 39568.320312 170.059998 27523.140625 172.075607 91466.101562 174.091202 44031.878906 176.070496 127437.53125 178.085999 30185.679688 184.075699 22742.599609 186.091293 19738.060547 192.101807 57133.398438 202.086197 68399.96875 204.101898 30850.609375 278.109589 39613.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013940404 PEPMASS=367.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 INCHI=InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 INCHIAUX=UHFFVFAKEGKNAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940404 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940404 SCANS=6623 46.065102 30169.390625 52.9174 11698.709961 52.918201 12186.290039 52.9193 12450.129883 52.919899 10316.530273 176.143402 3309257.0 177.146698 12885.730469 190.086395 1282247.625 204.138794 9186.259766 276.183197 29834.109375 294.185486 483286.28125 322.180511 280825.53125 367.23819 1030941.8125 368.240692 5368.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013940405 PEPMASS=367.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 INCHI=InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 INCHIAUX=UHFFVFAKEGKNAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940405 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940405 SCANS=6624 46.065102 125713.273438 131.085602 52319.191406 176.106995 155247.09375 176.143494 3492308.0 190.086395 2749721.0 276.183502 55690.121094 294.185486 642384.25 322.180511 150884.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013940406 PEPMASS=367.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 INCHI=InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 INCHIAUX=UHFFVFAKEGKNAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940406 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940406 SCANS=6625 46.064999 142048.203125 91.0541 109249.226562 131.085495 257249.90625 147.104202 203169.203125 176.106995 593758.125 176.143295 2487525.0 190.086304 3118607.0 190.122299 186922.6875 203.130493 275013.0625 231.125595 62030.738281 252.138596 74839.5625 265.146393 134767.09375 294.185486 188161.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013940407 PEPMASS=367.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 INCHI=InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 INCHIAUX=UHFFVFAKEGKNAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940407 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940407 SCANS=6626 46.064899 150626.71875 70.064903 89735.75 79.054001 44676.660156 91.054001 443234.6875 105.069702 106320.28125 106.064903 57341.320312 117.069702 38695.410156 118.064903 72802.140625 119.072701 44682.53125 129.069702 37742.871094 131.085403 270105.5625 132.080597 105785.671875 134.096298 75959.820312 145.088501 174712.625 146.096298 155694.875 147.104095 612915.0625 162.091202 112696.1875 176.106903 594444.25 176.143295 1324623.625 190.086197 2679177.5 190.122299 166352.859375 203.130493 223500.390625 207.104294 133314.96875 252.138596 73742.023438 265.146301 155728.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013940408 PEPMASS=367.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 INCHI=InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 INCHIAUX=UHFFVFAKEGKNAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940408 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940408 SCANS=6627 46.064999 145792.46875 70.065002 114213.109375 79.054001 131818.125 91.0541 1030802.3125 104.049301 101474.851562 105.069702 205154.15625 106.065002 181156.765625 117.057198 128454.210938 117.069702 132385.046875 118.065002 207366.84375 119.0728 115248.640625 131.085495 154614.65625 132.080704 295181.25 134.096298 114339.6875 145.088593 318352.875 146.096298 380382.875 147.104202 701532.25 162.091293 129304.789062 176.106995 375251.46875 176.143402 469069.25 179.085495 97745.398438 190.086304 1420278.875 190.122406 71856.632812 207.104294 291832.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013940409 PEPMASS=367.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 INCHI=InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 INCHIAUX=UHFFVFAKEGKNAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940409 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940409 SCANS=6628 42.033699 78700.28125 46.064999 147005.84375 65.038399 73915.226562 70.064903 123465.71875 77.038399 107642.953125 79.054001 223579.796875 91.0541 1424978.125 95.049004 138559.390625 103.0541 78510.359375 104.049301 185396.125 104.061897 97951.148438 105.057098 54532.210938 105.069702 259673.1875 106.065002 217278.0625 115.0541 118938.953125 116.061996 61050.03125 117.057198 237931.03125 117.069702 228361.0625 118.065002 316509.90625 119.072899 116385.492188 130.065094 73488.5625 131.085495 63681.898438 132.080704 387447.375 133.088501 60459.910156 134.096405 84389.710938 144.080704 87069.5625 145.088593 224494.125 146.096405 464811.8125 147.104202 408816.625 162.0914 64712.910156 176.106995 158549.84375 176.143402 112961.289062 178.077805 83186.453125 179.085602 240967.109375 190.086395 477630.84375 207.104401 163760.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013940410 PEPMASS=367.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(CC1=CC=CC=C1)(N(C)C)C(=O)C1=CC=C(C=C1)N1CCOCC1 INCHI=InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 INCHIAUX=UHFFVFAKEGKNAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940410 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940410 SCANS=6629 65.038498 71376.671875 70.065102 77856.570312 77.038498 128099.851562 79.0541 119219.398438 91.054199 813894.9375 95.049103 96739.648438 103.054199 59336.289062 104.0495 103186.007812 104.061996 57948.558594 105.069901 146531.734375 106.065102 104123.640625 115.054199 108240.898438 117.057297 158034.875 117.069801 126561.578125 118.065102 183365.03125 130.065201 61129.339844 131.085602 150296.96875 132.080795 207482.015625 144.080795 67039.898438 145.088699 141105.796875 146.096497 253089.6875 147.104294 381721.40625 162.0914 72114.679688 176.107101 464663.59375 176.143402 1374190.0 178.077805 169338.65625 179.085495 133280.8125 190.086395 2471093.25 190.122406 135504.84375 203.1306 189585.859375 207.104294 170075.4375 252.138504 101209.921875 265.146301 186796.734375 294.185486 272427.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013940411 PEPMASS=284.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A 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PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCCOP(=O)(OCCCl)OCCCl INCHI=InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 INCHIAUX=HQUQLFOMPYWACS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940414 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940414 SCANS=6633 45.033298 35654.769531 52.9175 7774.509766 52.9189 12865.290039 52.919899 6140.359863 62.999401 1312658.375 80.973602 4299.299805 98.984001 1448256.375 116.950401 2418.659912 124.999702 61536.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013940415 PEPMASS=284.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(2-chloroethyl)phosphate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCCOP(=O)(OCCCl)OCCCl INCHI=InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 INCHIAUX=HQUQLFOMPYWACS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940415 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940415 SCANS=6634 45.033298 33981.441406 52.917 2906.219971 52.917999 7662.279785 52.9188 13272.679688 62.999401 1031787.875 80.973396 15662.839844 98.984001 1336013.125 124.999603 12948.269531 END IONS BEGIN IONS TITLE=CCMSLIB00013940416 PEPMASS=284.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(2-chloroethyl)phosphate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCCOP(=O)(OCCCl)OCCCl INCHI=InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 INCHIAUX=HQUQLFOMPYWACS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940416 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940416 SCANS=6635 45.033298 23571.25 52.9174 4268.799805 52.918598 11058.110352 52.919601 8810.269531 62.999298 755870.25 63.005199 4789.25 80.973396 25128.419922 98.983902 1215444.125 154.662796 1776.390015 END IONS BEGIN IONS TITLE=CCMSLIB00013940417 PEPMASS=284.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tris(2-chloroethyl)phosphate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCCOP(=O)(OCCCl)OCCCl INCHI=InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 INCHIAUX=HQUQLFOMPYWACS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940417 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940417 SCANS=6636 62.962799 21389.390625 62.999401 847848.9375 63.005199 3820.070068 80.973396 37606.101562 98.983902 1259944.75 124.999702 62275.699219 147.658401 5585.109863 147.668106 18236.529297 147.677399 26563.759766 147.698593 26987.570312 147.707397 14939.419922 147.713196 3703.26001 160.9767 10494.80957 END IONS BEGIN IONS TITLE=CCMSLIB00013940418 PEPMASS=214.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-butylbenzenesulfonamide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 INCHIAUX=IPRJXAGUEGOFGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940418 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940418 SCANS=6637 51.0229 10954.099609 52.917599 5933.560059 52.9188 9806.019531 52.919701 3913.129883 53.038399 14800.69043 57.069698 327786.5625 72.080498 153791.015625 77.038597 180476.65625 94.0411 31812.669922 94.064903 15511.400391 95.048897 2484079.25 95.068199 13627.139648 96.052299 16788.970703 105.044502 561185.1875 106.041298 2283.969971 140.586899 2084.919922 141.000397 4795083.5 141.414795 2575.379883 142.003494 31762.740234 158.026993 2727975.25 159.010895 17540.929688 159.029999 16720.199219 214.089706 396955.1875 214.106903 9520.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013940419 PEPMASS=214.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-butylbenzenesulfonamide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 INCHIAUX=IPRJXAGUEGOFGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940419 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940419 SCANS=6638 41.038399 61707.578125 50.015099 6096.689941 51.0228 29837.849609 52.919701 2078.780029 53.038399 13069.129883 57.069599 288190.9375 72.080498 89418.132812 77.0383 3141511.75 77.206299 2349.929932 78.041702 19561.630859 79.0541 10049.0 79.979797 8025.0 94.041199 16890.589844 94.065002 29230.0 94.819603 3602.23999 95.048897 3658663.25 95.0681 11065.929688 95.279297 3002.149902 96.052299 25565.490234 97.053398 3309.610107 105.044502 672363.4375 106.041603 1877.530029 141.000397 1758414.875 142.003601 8565.049805 154.031097 2202.810059 158.026993 209631.828125 159.011002 2109.52002 END IONS BEGIN IONS TITLE=CCMSLIB00013940420 PEPMASS=214.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-butylbenzenesulfonamide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 INCHIAUX=IPRJXAGUEGOFGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940420 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940420 SCANS=6639 41.038399 63677.398438 51.022701 98673.703125 53.038399 16682.960938 57.069698 117629.21875 72.080498 36009.039062 77.0383 3374608.75 78.041702 22726.300781 79.054001 15336.169922 79.979797 20983.759766 94.041199 21670.419922 94.065002 19834.919922 95.048897 4760535.0 96.052299 35088.460938 105.044502 869306.4375 141.000397 177626.515625 END IONS BEGIN IONS TITLE=CCMSLIB00013940421 PEPMASS=214.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-butylbenzenesulfonamide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 INCHIAUX=IPRJXAGUEGOFGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940421 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940421 SCANS=6640 41.038399 53999.269531 50.014999 27794.779297 51.022701 380736.03125 52.919399 9076.040039 53.038399 14829.099609 57.069698 36753.890625 72.080597 8513.509766 77.038399 3409358.75 78.041603 25854.460938 79.0541 15664.25 79.979797 30745.880859 94.041199 19767.630859 94.065002 10725.820312 95.048897 4452740.0 96.052399 35913.949219 105.044601 816522.375 END IONS BEGIN IONS TITLE=CCMSLIB00013940422 PEPMASS=214.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-butylbenzenesulfonamide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 INCHIAUX=IPRJXAGUEGOFGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940422 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940422 SCANS=6641 41.038502 37180.78125 50.014999 70845.507812 51.0228 1079151.0 51.026901 11784.379883 52.919201 11553.429688 53.038502 10238.780273 67.0541 11543.589844 77.038498 3073208.75 78.041801 24980.789062 79.054199 10040.679688 79.980003 32038.800781 94.041397 14709.080078 95.049103 3478317.0 96.052498 30885.640625 105.0448 631662.125 END IONS BEGIN IONS TITLE=CCMSLIB00013940423 PEPMASS=214.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-butylbenzenesulfonamide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 INCHIAUX=IPRJXAGUEGOFGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940423 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940423 SCANS=6642 50.014999 157684.546875 51.0228 2094833.75 77.038498 2302592.25 95.049103 2219343.5 105.0448 395045.625 END IONS BEGIN IONS TITLE=CCMSLIB00013940424 PEPMASS=214.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-butylbenzenesulfonamide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNS(=O)(=O)C1=CC=CC=C1 INCHI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 INCHIAUX=IPRJXAGUEGOFGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940424 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940424 SCANS=6643 50.0149 325626.25 51.022701 1693047.375 51.0256 38207.738281 77.0383 1678458.5 95.048897 2933385.75 105.044502 532453.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940425 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl-2-benzoylbenzoate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3 INCHIAUX=NQSMEZJWJJVYOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940425 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940425 SCANS=6644 52.9175 8043.47998 52.918098 2988.959961 52.918999 4975.470215 52.9198 6783.089844 77.039299 8132.839844 105.034302 6485.370117 152.063202 11969.400391 153.069397 3799.97998 208.313705 4696.459961 209.059799 7269321.0 209.809906 7669.359863 210.063004 38823.851562 241.085999 2460.570068 END IONS BEGIN IONS TITLE=CCMSLIB00013940426 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl-2-benzoylbenzoate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3 INCHIAUX=NQSMEZJWJJVYOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940426 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940426 SCANS=6645 152.062195 72264.328125 153.069794 288232.875 209.059601 5658046.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940427 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl-2-benzoylbenzoate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3 INCHIAUX=NQSMEZJWJJVYOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940427 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940427 SCANS=6646 105.033501 292413.53125 151.054306 46573.480469 152.062103 1230947.75 153.069794 2318446.0 169.064804 77253.640625 181.064697 120803.171875 209.059692 3170447.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940428 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl-2-benzoylbenzoate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3 INCHIAUX=NQSMEZJWJJVYOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940428 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940428 SCANS=6647 77.038498 111802.71875 95.049103 150704.125 105.033501 861358.25 127.054199 52325.898438 145.064804 55636.929688 151.054306 165343.96875 152.062103 4138173.5 153.069794 2131410.5 155.060501 24995.75 169.064804 296448.59375 179.060501 63078.710938 181.064804 53898.53125 209.059799 612364.75 END IONS BEGIN IONS TITLE=CCMSLIB00013940429 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl-2-benzoylbenzoate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3 INCHIAUX=NQSMEZJWJJVYOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940429 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940429 SCANS=6648 77.0383 398082.28125 95.048897 555555.25 105.033302 853917.4375 105.044601 93198.78125 127.0541 221230.59375 145.064697 161158.640625 151.054199 233130.03125 152.061905 5048149.0 153.069702 563443.6875 155.060394 86194.007812 169.064697 378157.25 179.060303 72867.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013940430 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Methyl-2-benzoylbenzoate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3 INCHIAUX=NQSMEZJWJJVYOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940430 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940430 SCANS=6649 51.022701 93292.5 77.0383 725632.8125 95.048897 981046.8125 105.033302 468789.4375 105.044502 181651.078125 126.046204 93240.976562 127.054001 365808.1875 145.064697 213882.875 150.046295 116579.0 151.054092 238148.796875 152.061905 4308956.0 153.069199 87345.953125 155.060303 100748.539062 169.064697 365758.9375 179.060303 62875.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013940431 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Methyl-2-benzoylbenzoate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)C1=C(C=CC=C1)C(=O)C1=CC=CC=C1 INCHI=InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3 INCHIAUX=NQSMEZJWJJVYOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940431 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940431 SCANS=6650 51.0229 337108.53125 77.038597 592867.75 95.049202 556507.0 102.046501 90629.101562 105.0336 399193.5 105.0448 98963.046875 126.046501 241689.734375 127.054298 147000.171875 145.064896 93972.921875 150.0466 199699.84375 151.054398 252432.953125 152.062195 3130867.5 153.070007 1127532.375 169.064896 365618.375 209.059998 822207.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940432 PEPMASS=183.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H INCHIAUX=RWCCWEUUXYIKHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940432 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940432 SCANS=6651 52.9179 15411.679688 52.919899 4330.02002 77.038803 10400.44043 95.048897 45167.328125 95.085098 3706.100098 105.033203 3242396.5 106.036499 3710.899902 123.080399 11926.709961 183.080399 1353569.25 184.083801 2634.929932 END IONS BEGIN IONS TITLE=CCMSLIB00013940433 PEPMASS=183.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H INCHIAUX=RWCCWEUUXYIKHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940433 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940433 SCANS=6652 51.022999 5086.180176 52.9179 5866.870117 52.919998 4464.959961 77.033798 3461.050049 77.0383 216996.40625 95.048897 293063.34375 95.085503 4487.72998 105.033302 4108671.25 106.036598 7414.830078 123.080498 8048.740234 183.080505 49472.710938 END IONS BEGIN IONS TITLE=CCMSLIB00013940434 PEPMASS=183.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benzophenone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H INCHIAUX=RWCCWEUUXYIKHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940434 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940434 SCANS=6653 50.014801 141446.6875 51.022701 650322.125 51.0256 14165.959961 77.0382 598694.75 95.048798 1078716.75 105.033203 342973.875 105.044403 193330.0 147.666901 20231.109375 147.676895 25876.060547 147.698502 27333.699219 147.708694 20439.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013940435 PEPMASS=183.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H INCHIAUX=RWCCWEUUXYIKHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940435 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940435 SCANS=6654 43.0177 3400.679932 51.0228 20215.710938 52.917301 5512.430176 52.918098 4795.069824 52.919498 11991.969727 77.038399 791003.375 95.048897 1127939.125 105.033302 2232936.5 105.044601 192990.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013940436 PEPMASS=183.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H INCHIAUX=RWCCWEUUXYIKHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940436 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940436 SCANS=6655 43.0177 8553.070312 50.0149 2658.25 51.022701 96787.328125 52.917599 8576.820312 52.9189 6793.77002 52.919701 4567.379883 53.038502 2892.929932 77.0383 1230953.875 94.041397 3913.72998 95.048897 1741544.125 105.033302 760955.5625 105.044502 318329.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013940437 PEPMASS=183.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H INCHIAUX=RWCCWEUUXYIKHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940437 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940437 SCANS=6656 43.0177 5757.790039 50.014999 21036.060547 51.0228 329347.6875 52.917999 8913.919922 52.919601 6175.439941 77.038399 1313746.625 95.049004 1651029.25 105.033401 191851.84375 105.044601 302402.125 END IONS BEGIN IONS TITLE=CCMSLIB00013940438 PEPMASS=183.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1=CC=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H INCHIAUX=RWCCWEUUXYIKHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940438 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940438 SCANS=6657 43.0177 5268.919922 50.0149 49323.121094 51.022701 700764.875 51.0256 8209.980469 51.026901 7198.680176 52.918499 8355.230469 77.0383 1052920.0 95.048897 1168496.25 105.033302 34932.648438 105.044601 207559.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013940439 PEPMASS=349.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1 INCHI=InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 INCHIAUX=VFHVQBAGLAREND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940439 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940439 SCANS=6658 91.053902 92293.851562 117.069801 23888.480469 119.085197 596035.625 137.095703 49471.859375 147.0802 1111669.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940440 PEPMASS=349.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1 INCHI=InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 INCHIAUX=VFHVQBAGLAREND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940440 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940440 SCANS=6659 79.053902 24294.769531 91.053902 232204.90625 93.069504 21792.449219 95.048897 20892.869141 103.053902 31569.529297 104.061897 31777.570312 117.069603 74491.25 119.085297 942909.8125 137.0961 39414.320312 147.080307 380356.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013940441 PEPMASS=349.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1 INCHI=InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 INCHIAUX=VFHVQBAGLAREND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940441 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940441 SCANS=6660 65.038696 28501.470703 77.038696 34837.070312 78.0466 13332.900391 79.054398 41967.261719 91.054497 445146.3125 93.070099 32922.929688 95.0495 46468.160156 103.054604 68736.390625 104.062401 69912.953125 115.054497 28909.429688 117.070396 110128.492188 119.085999 702666.0625 147.081207 86469.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013940442 PEPMASS=349.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1 INCHI=InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 INCHIAUX=VFHVQBAGLAREND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940442 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940442 SCANS=6661 51.022999 12563.570312 65.038399 51769.058594 77.038597 55152.230469 78.046303 25341.759766 79.054199 30016.099609 91.054199 301363.1875 93.069901 24228.830078 95.049202 49522.628906 103.054398 51016.128906 104.061996 52474.308594 115.054298 29480.259766 117.07 53152.660156 119.085602 411644.71875 137.096603 14936.629883 147.080704 423063.53125 147.671295 27291.960938 147.680603 21754.650391 147.694504 11109.719727 147.702896 29451.300781 END IONS BEGIN IONS TITLE=CCMSLIB00013940443 PEPMASS=349.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1 INCHI=InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 INCHIAUX=VFHVQBAGLAREND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940443 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940443 SCANS=6662 41.090801 2914.580078 41.7047 2824.330078 44.906601 2965.469971 46.2034 2821.600098 48.953602 2712.649902 49.404301 2908.719971 50.004902 2696.629883 52.818401 3445.550049 52.9179 13708.660156 52.9188 8202.75 52.9202 5815.490234 57.8288 2993.070068 59.186798 3176.669922 71.954803 3270.669922 76.338898 3233.439941 80.917198 4165.970215 82.024696 2750.550049 88.576698 2869.26001 88.635696 3308.070068 92.339203 3178.919922 96.153603 3130.530029 102.156303 3654.199951 119.085197 19657.679688 147.080307 2132268.5 148.083496 10750.990234 154.663406 3484.969971 178.842606 3511.97998 192.599197 2841.070068 220.096695 3440.75 235.113998 3485.969971 241.536301 3082.76001 270.923187 3109.399902 279.863312 3334.199951 318.775513 3058.389893 324.196686 3166.310059 END IONS BEGIN IONS TITLE=CCMSLIB00013940444 PEPMASS=349.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1 INCHI=InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 INCHIAUX=VFHVQBAGLAREND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940444 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940444 SCANS=6663 41.195702 4226.069824 43.435398 4059.169922 47.450401 5098.700195 48.534901 4464.589844 51.054401 4580.359863 52.916801 5923.100098 52.918999 10252.830078 52.919498 11769.919922 53.665001 5127.160156 55.053101 4563.439941 57.307499 5319.319824 59.839298 5041.009766 61.3955 4630.589844 63.878899 4302.589844 65.3162 4109.470215 70.656403 4391.200195 83.750504 4568.77002 91.0541 23879.269531 101.005501 5006.160156 116.498299 4925.390137 117.069603 5377.600098 119.085602 145765.734375 119.094101 6549.259766 147.080795 1474841.75 148.084198 5716.930176 176.601807 4630.819824 197.293198 4593.439941 197.650406 5043.299805 357.973907 4665.609863 END IONS BEGIN IONS TITLE=CCMSLIB00013940445 PEPMASS=349.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1 INCHI=InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 INCHIAUX=VFHVQBAGLAREND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940445 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940445 SCANS=6664 41.038601 5785.589844 41.481499 4478.970215 44.492901 4555.100098 49.886299 4279.580078 50.015301 5494.97998 51.023102 7030.410156 52.9174 9743.730469 52.918098 14645.070312 52.920101 9789.629883 55.325401 4943.319824 63.320702 4216.299805 65.038597 44876.949219 66.0951 4366.169922 77.038597 44564.648438 78.046501 24652.650391 79.054298 42594.761719 86.905502 5680.709961 91.054298 416459.5625 91.675102 4806.77002 93.069901 28338.470703 95.049202 60803.960938 100.954498 4472.009766 102.877701 5009.790039 103.054398 68831.226562 104.062202 75715.210938 105.044601 16192.820312 115.054298 49284.769531 117.070099 82972.046875 119.085701 225042.859375 137.587494 4808.620117 147.081604 6780.919922 164.082306 4434.410156 165.150299 4959.319824 174.021301 5536.080078 253.682205 4217.279785 260.818787 5235.5 269.657501 4711.830078 286.119293 4755.959961 355.361908 5091.930176 END IONS BEGIN IONS TITLE=CCMSLIB00013940446 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bis(2-ethylhexyl)phthalate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940446 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940446 SCANS=6665 52.917999 20680.900391 52.918598 6765.109863 57.069698 374837.0 71.085297 531415.375 149.0233 4147158.0 150.026794 18318.589844 163.038895 33898.058594 167.033997 648773.375 181.049606 17217.330078 279.160004 27643.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013940447 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bis(2-ethylhexyl)phthalate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940447 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940447 SCANS=6666 41.038502 42849.128906 43.0541 99090.078125 52.918701 9271.160156 57.069698 385522.15625 65.038696 7875.220215 71.085403 338468.8125 121.028503 16055.19043 149.023407 4546151.5 150.026901 21862.619141 167.034103 90541.398438 END IONS BEGIN IONS TITLE=CCMSLIB00013940448 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bis(2-ethylhexyl)phthalate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940448 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940448 SCANS=6667 41.038399 65287.019531 43.054001 98211.601562 52.918301 12110.740234 57.069698 363584.8125 65.038498 24554.070312 71.085297 234215.9375 121.028198 66726.867188 149.023193 4383064.5 150.026596 22132.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013940449 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bis(2-ethylhexyl)phthalate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940449 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940449 SCANS=6668 41.038502 78476.859375 43.0541 83923.351562 52.9184 9606.719727 52.919201 11351.589844 57.069801 314431.75 65.038498 65956.84375 71.085403 125550.601562 93.033401 48532.699219 111.044197 20150.730469 121.028503 381222.5625 121.039497 56484.421875 149.023499 3660242.25 150.026993 18500.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013940450 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bis(2-ethylhexyl)phthalate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940450 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940450 SCANS=6669 41.038502 91047.546875 43.0541 74187.671875 52.916901 2737.649902 52.918098 3191.850098 52.9188 16903.109375 52.919399 5115.180176 55.054001 3938.350098 57.069698 230621.625 65.038399 269524.40625 65.042397 4583.830078 71.085403 51953.980469 93.033401 188485.4375 111.043999 96820.382812 121.028397 880286.8125 121.039398 201961.09375 149.023407 2347759.0 150.026794 13694.339844 154.662598 4619.180176 END IONS BEGIN IONS TITLE=CCMSLIB00013940451 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bis(2-ethylhexyl)phthalate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940451 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940451 SCANS=6670 41.038399 92369.382812 43.054001 57966.199219 52.917702 8239.910156 52.918598 12862.259766 57.069599 144267.640625 65.0383 709061.5 71.085197 15546.889648 93.033203 303143.5625 111.0439 194582.9375 121.028198 879009.0 121.039299 316501.90625 149.023193 1009774.375 END IONS BEGIN IONS TITLE=CCMSLIB00013940452 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bis(2-ethylhexyl)phthalate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940452 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940452 SCANS=6671 53.002102 5712.939941 57.069698 156585.40625 65.038399 460130.6875 71.085297 87641.9375 93.033302 128152.53125 111.0439 85331.257812 121.028297 424757.40625 121.039398 144407.734375 121.049202 2842.580078 147.669601 21090.230469 147.674698 3312.840088 147.679993 25628.640625 147.696396 3710.090088 147.701797 21444.130859 147.706696 3810.22998 147.7117 10076.179688 149.0233 3011231.5 150.026703 16810.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013940453 PEPMASS=363.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bis(2,6-diisopropylphenyl)carbodiimide_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=CC(C(C)C)=C1N=C=NC1=C(C=CC=C1C(C)C)C(C)C INCHI=InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3 INCHIAUX=XLDBGFGREOMWSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940453 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940453 SCANS=6672 90.976601 21997.300781 136.112106 39521.878906 176.143402 78642.90625 186.127808 1003971.125 188.143295 24605.279297 363.279602 472668.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013940454 PEPMASS=363.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bis(2,6-diisopropylphenyl)carbodiimide_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=CC(C(C)C)=C1N=C=NC1=C(C=CC=C1C(C)C)C(C)C INCHI=InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3 INCHIAUX=XLDBGFGREOMWSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940454 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940454 SCANS=6673 90.976402 23175.320312 136.112 52219.339844 144.080704 44205.898438 146.096405 200502.703125 162.127899 17386.009766 176.143402 134534.484375 186.127808 2576321.25 187.1315 18770.449219 188.143494 129874.1875 363.280792 77440.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013940455 PEPMASS=363.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bis(2,6-diisopropylphenyl)carbodiimide_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=CC(C(C)C)=C1N=C=NC1=C(C=CC=C1C(C)C)C(C)C INCHI=InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3 INCHIAUX=XLDBGFGREOMWSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940455 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940455 SCANS=6674 106.065002 16868.880859 118.065201 32560.109375 130.065094 22826.339844 131.072906 41767.648438 134.096405 50614.78125 136.112106 22881.339844 143.072998 19463.310547 144.080795 143964.4375 145.088593 29607.609375 146.096405 730600.8125 148.112198 21397.689453 160.112 17914.039062 162.127808 50009.589844 170.096497 66433.820312 171.104294 184246.828125 176.143402 155268.9375 186.127808 2079568.5 188.143494 93542.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013940456 PEPMASS=363.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bis(2,6-diisopropylphenyl)carbodiimide_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=CC(C(C)C)=C1N=C=NC1=C(C=CC=C1C(C)C)C(C)C INCHI=InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3 INCHIAUX=XLDBGFGREOMWSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940456 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940456 SCANS=6675 106.065002 82384.289062 118.065002 122808.96875 129.069901 52319.828125 130.065002 99232.859375 131.072906 242130.390625 134.096405 87285.046875 143.072998 87777.007812 144.080704 232388.984375 145.088501 55069.859375 146.096405 728069.25 170.096405 325389.0 171.104202 473226.875 176.143295 61267.609375 186.127808 937246.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013940457 PEPMASS=363.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bis(2,6-diisopropylphenyl)carbodiimide_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=CC(C(C)C)=C1N=C=NC1=C(C=CC=C1C(C)C)C(C)C INCHI=InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3 INCHIAUX=XLDBGFGREOMWSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940457 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940457 SCANS=6676 91.054001 50402.148438 94.065002 29080.320312 106.065002 146727.5 117.057098 76190.898438 117.069702 26772.880859 118.065002 162252.953125 120.080704 40483.890625 128.061996 109797.53125 129.069794 79247.507812 130.065094 240329.3125 131.072906 421420.375 132.080597 29447.650391 134.096298 44589.019531 143.072906 210150.90625 144.080704 247875.96875 145.088394 44938.910156 146.096298 333469.1875 160.112198 30950.820312 170.096405 622043.9375 171.104202 370544.4375 186.127808 250823.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013940458 PEPMASS=363.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bis(2,6-diisopropylphenyl)carbodiimide_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=CC(C(C)C)=C1N=C=NC1=C(C=CC=C1C(C)C)C(C)C INCHI=InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3 INCHIAUX=XLDBGFGREOMWSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940458 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940458 SCANS=6677 91.054001 94479.648438 106.065002 160190.046875 117.057198 117147.78125 118.065002 131124.0 127.054199 34474.769531 128.061996 207192.390625 129.069794 73204.398438 130.065094 423979.25 131.072906 367974.375 132.080704 37684.699219 143.072998 294899.34375 144.080704 213277.53125 146.096405 113040.320312 170.096497 717891.5 171.104294 137823.765625 186.128006 41939.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013940459 PEPMASS=363.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bis(2,6-diisopropylphenyl)carbodiimide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=CC(C(C)C)=C1N=C=NC1=C(C=CC=C1C(C)C)C(C)C INCHI=InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3 INCHIAUX=XLDBGFGREOMWSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940459 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940459 SCANS=6678 91.054001 75676.070312 106.064903 87352.640625 117.057098 78708.5 118.064903 84995.882812 128.061905 138140.078125 130.065002 313573.90625 131.0728 219440.671875 143.072906 188654.234375 144.080597 201386.734375 146.096298 405360.0625 170.096298 534338.0 171.104095 265552.59375 176.143204 73215.8125 186.127701 1123806.875 188.143295 45292.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013940460 PEPMASS=108.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=o-Toluidine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N)C=CC=C1 INCHI=InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 INCHIAUX=RNVCVTLRINQCPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940460 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940460 SCANS=6679 91.053902 186318.4375 93.056999 270419.3125 108.043999 41832.148438 108.080498 3258571.75 109.064499 69994.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013940461 PEPMASS=108.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=o-Toluidine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N)C=CC=C1 INCHI=InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 INCHIAUX=RNVCVTLRINQCPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940461 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940461 SCANS=6680 65.0383 70491.507812 80.049202 28716.369141 91.053902 1326379.125 93.056999 704236.6875 106.064903 13789.849609 108.080498 908149.0 109.064499 88261.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013940462 PEPMASS=108.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="o-Toluidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N)C=CC=C1 INCHI=InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 INCHIAUX=RNVCVTLRINQCPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940462 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940462 SCANS=6681 41.038502 16860.970703 50.014999 44174.648438 51.0228 35519.160156 55.0177 8995.950195 61.007099 9192.049805 62.015099 22312.460938 63.0228 41597.410156 65.038498 314853.53125 66.046303 18745.589844 91.054199 125922.15625 93.057297 61600.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013940463 PEPMASS=108.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=o-Toluidine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N)C=CC=C1 INCHI=InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 INCHIAUX=RNVCVTLRINQCPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940463 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940463 SCANS=6682 65.038399 550391.0625 91.054001 1391568.0 93.057098 528773.25 108.080597 101640.09375 109.064598 22332.720703 END IONS BEGIN IONS TITLE=CCMSLIB00013940464 PEPMASS=108.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=o-Toluidine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N)C=CC=C1 INCHI=InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 INCHIAUX=RNVCVTLRINQCPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940464 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940464 SCANS=6683 41.038399 29271.939453 51.022701 26811.929688 63.022701 41552.339844 65.0383 826178.75 66.046097 45392.878906 91.053902 516659.53125 92.049202 15400.240234 93.051102 11677.099609 93.056999 254029.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013940465 PEPMASS=108.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=o-Toluidine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N)C=CC=C1 INCHI=InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 INCHIAUX=RNVCVTLRINQCPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940465 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940465 SCANS=6684 41.038502 33612.871094 51.0228 47997.589844 52.9193 13029.870117 62.015099 5558.97998 63.0229 73201.8125 65.038498 623229.0625 66.046303 50771.121094 91.054199 126638.523438 92.0495 19493.509766 93.057297 81241.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013940466 PEPMASS=108.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=o-Toluidine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=C(N)C=CC=C1 INCHI=InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 INCHIAUX=RNVCVTLRINQCPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940466 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940466 SCANS=6685 41.038399 20401.779297 50.0149 25470.939453 51.022701 66969.273438 52.917999 5573.049805 54.0336 7789.299805 62.0149 25032.330078 63.022598 70839.296875 65.0383 290830.0 66.046097 27658.289062 91.054001 21255.0 92.049202 8064.779785 93.056999 25375.519531 END IONS BEGIN IONS TITLE=CCMSLIB00013940467 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Diaminodiphenylmethane; 4,4'-Methylenedianiline_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(CC2=CC=C(N)C=C2)C=C1 INCHI=InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 INCHIAUX=YBRVSVVVWCFQMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940467 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940467 SCANS=6686 106.064903 90318.609375 182.096405 76037.546875 184.095001 34273.699219 199.123001 2356886.0 200.126099 21758.560547 END IONS BEGIN IONS TITLE=CCMSLIB00013940468 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Diaminodiphenylmethane; 4,4'-Methylenedianiline_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(CC2=CC=C(N)C=C2)C=C1 INCHI=InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 INCHIAUX=YBRVSVVVWCFQMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940468 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940468 SCANS=6687 89.0383 18960.679688 106.064796 901539.5 115.054199 15549.709961 142.065094 9356.910156 143.072906 92465.40625 158.083603 29762.789062 158.096695 20091.539062 159.091599 24820.140625 165.069794 29965.419922 167.072906 207986.515625 181.088394 32173.210938 182.096298 331745.1875 183.091797 14936.469727 184.095795 52194.28125 199.123001 824373.125 END IONS BEGIN IONS TITLE=CCMSLIB00013940469 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Diaminodiphenylmethane; 4,4'-Methylenedianiline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(CC2=CC=C(N)C=C2)C=C1 INCHI=InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 INCHIAUX=YBRVSVVVWCFQMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940469 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940469 SCANS=6688 51.022701 41496.730469 63.022701 68931.421875 65.038399 22040.199219 77.0383 89540.53125 79.054001 66392.390625 89.038399 98342.546875 95.048897 91708.570312 106.064903 632263.5625 115.0541 290644.28125 130.065094 42772.789062 143.072906 95324.820312 158.083893 52930.429688 165.069794 31123.740234 166.065094 26133.019531 167.072998 80266.84375 180.080795 27416.710938 181.088699 29439.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013940470 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Diaminodiphenylmethane; 4,4'-Methylenedianiline_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(CC2=CC=C(N)C=C2)C=C1 INCHI=InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 INCHIAUX=YBRVSVVVWCFQMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940470 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940470 SCANS=6689 89.0383 55969.621094 106.064903 1373155.625 115.0541 140606.265625 143.072906 243627.1875 158.083801 104374.460938 159.091599 32392.810547 165.069901 76560.796875 167.072998 291403.125 181.088593 101892.1875 182.096405 129137.429688 183.0914 37011.96875 184.096298 49146.910156 199.123093 69090.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940471 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Diaminodiphenylmethane; 4,4'-Methylenedianiline_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(CC2=CC=C(N)C=C2)C=C1 INCHI=InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 INCHIAUX=YBRVSVVVWCFQMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940471 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940471 SCANS=6690 79.053902 69842.0 89.0383 68525.703125 95.048897 32997.289062 106.064903 1231962.625 115.0541 318212.28125 143.072906 238617.578125 158.083801 138718.59375 165.069702 71483.382812 167.072906 191983.421875 180.080704 42065.011719 181.088501 80032.039062 183.090103 42686.261719 END IONS BEGIN IONS TITLE=CCMSLIB00013940472 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Diaminodiphenylmethane; 4,4'-Methylenedianiline_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(CC2=CC=C(N)C=C2)C=C1 INCHI=InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 INCHIAUX=YBRVSVVVWCFQMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940472 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940472 SCANS=6691 77.0383 65750.140625 79.053902 110548.132812 89.0383 71680.953125 95.048798 82047.21875 106.064903 895840.625 115.054199 475425.4375 116.061996 57646.070312 130.065201 64036.191406 131.072998 18917.869141 142.065094 17820.589844 143.072998 137099.234375 158.084 83423.25 165.069702 45120.738281 166.065308 69546.21875 167.072998 84499.523438 180.080902 57233.710938 181.088699 34704.171875 183.089005 31996.189453 END IONS BEGIN IONS TITLE=CCMSLIB00013940473 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Diaminodiphenylmethane; 4,4'-Methylenedianiline_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(CC2=CC=C(N)C=C2)C=C1 INCHI=InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2 INCHIAUX=YBRVSVVVWCFQMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940473 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940473 SCANS=6692 63.022701 37832.570312 77.0383 112243.632812 79.053902 127685.367188 80.049103 21244.609375 89.0383 100526.257812 95.048798 143084.0625 105.044403 24001.410156 106.064796 553728.0 115.054001 508443.125 116.061699 43787.921875 130.064896 94132.28125 139.054092 35019.0 140.049301 25779.359375 143.0728 48892.300781 158.083694 26348.0 165.069702 21589.779297 166.065002 70505.382812 167.0728 26379.210938 180.080704 45567.011719 END IONS BEGIN IONS TITLE=CCMSLIB00013940474 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4-Dimethylaniline_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(N)C=C1C INCHI=InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3 INCHIAUX=DOLQYFPDPKPQSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940474 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940474 SCANS=6693 79.054001 60404.828125 105.033401 82160.546875 105.069702 196056.90625 107.072899 296151.46875 122.059998 157617.90625 122.096298 3072776.75 123.080299 56146.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013940475 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4-Dimethylaniline_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(N)C=C1C INCHI=InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3 INCHIAUX=DOLQYFPDPKPQSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940475 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940475 SCANS=6694 44.012901 32333.890625 77.0383 60202.03125 79.054001 246277.34375 95.048897 81374.53125 103.054001 129386.53125 105.033302 84192.226562 105.069603 1003100.375 106.064903 32034.150391 107.072701 830477.1875 122.096199 764118.25 123.0802 55015.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013940476 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4-Dimethylaniline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(N)C=C1C INCHI=InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3 INCHIAUX=DOLQYFPDPKPQSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940476 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940476 SCANS=6695 44.012901 27843.390625 50.0149 96165.617188 51.0228 251966.484375 53.038399 12850.450195 62.014999 11842.070312 63.0228 12906.509766 65.038399 13712.700195 77.034103 5276.549805 77.038399 157694.3125 79.054001 98795.179688 89.0383 5023.22998 95.049004 268186.875 103.0541 52250.921875 105.044601 49120.519531 105.069801 19249.910156 106.065002 108391.59375 107.072899 27046.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013940477 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4-Dimethylaniline_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(N)C=C1C INCHI=InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3 INCHIAUX=DOLQYFPDPKPQSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940477 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940477 SCANS=6696 44.012901 40620.769531 51.022701 13845.05957 52.9193 7675.930176 65.0383 7288.700195 77.0383 263009.4375 79.054001 474916.125 95.048897 363051.875 103.054001 296579.625 105.033302 26663.390625 105.044601 67437.726562 105.069603 511123.4375 106.065002 183728.015625 107.0728 469332.25 122.096298 72711.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013940478 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4-Dimethylaniline_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(N)C=C1C 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INCHIAUX=DOLQYFPDPKPQSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940479 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940479 SCANS=6698 44.012901 40171.441406 50.014999 14942.480469 51.0228 286645.625 52.918499 9272.419922 53.038502 22298.570312 65.038399 34347.378906 77.038399 388005.9375 79.054001 128279.296875 89.038399 9574.009766 95.049004 453871.21875 103.0541 57208.890625 105.044601 82316.75 106.064903 204017.40625 107.072899 19100.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013940480 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4-Dimethylaniline_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC=C(N)C=C1C INCHI=InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3 INCHIAUX=DOLQYFPDPKPQSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940480 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940480 SCANS=6699 44.012901 40695.691406 50.0149 35652.078125 51.0228 431741.65625 52.919201 7154.689941 53.038502 24453.089844 63.0228 6186.970215 65.038399 24589.839844 77.038399 256719.734375 78.046303 9139.450195 79.054001 49514.25 89.038498 19033.929688 95.049004 261515.203125 103.0541 13068.0 105.044601 48778.019531 106.065002 86683.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013940481 PEPMASS=179.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethyltoluenediamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(C(=C(C(=C1)C)N)N)CC INCHI=InChI=1S/C11H18N2/c1-4-8-6-7(3)10(12)11(13)9(8)5-2/h6H,4-5,12-13H2,1-3H3 INCHIAUX=NPECRXRQVYMQGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 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61134.550781 95.049004 67637.03125 103.0541 40980.738281 104.0494 30281.679688 105.069702 148733.6875 106.065002 164173.5 108.080704 141094.5625 115.0541 409053.125 116.061996 41880.691406 117.057198 307155.84375 117.069397 29393.009766 118.065002 257095.59375 119.072899 191252.609375 120.080704 36124.929688 121.075897 45029.058594 128.061996 57576.351562 129.069901 90150.570312 130.065094 79063.507812 131.0728 81456.59375 132.080704 777901.875 133.088593 117840.976562 135.091599 398701.875 146.096405 69934.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013940487 PEPMASS=179.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Diethyltoluenediamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC1=C(C(=C(C(=C1)C)N)N)CC INCHI=InChI=1S/C11H18N2/c1-4-8-6-7(3)10(12)11(13)9(8)5-2/h6H,4-5,12-13H2,1-3H3 INCHIAUX=NPECRXRQVYMQGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940487 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940487 SCANS=6706 51.022701 21775.289062 65.0383 65694.757812 77.0383 90876.109375 79.054001 97511.296875 80.049202 25399.359375 89.0383 28991.130859 90.046097 25435.099609 91.053902 391396.03125 93.056999 135041.96875 94.064903 26497.980469 95.048897 115899.09375 103.054001 63425.039062 104.049202 45309.960938 105.044601 19015.369141 105.069603 125752.109375 106.064903 164091.984375 107.072701 20910.140625 108.080498 136299.5625 115.054001 459930.9375 116.061798 17918.789062 117.057098 435644.875 118.064903 201540.421875 119.072701 65029.558594 120.080597 26505.990234 121.075798 31807.810547 128.061905 83077.21875 129.069702 45387.570312 130.065002 140085.390625 131.072601 87814.210938 132.080597 329416.5625 135.091507 142091.171875 146.096298 22004.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013940488 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumarin_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OC2=C(C=CC=C2)C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940488 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940488 SCANS=6707 52.9188 8276.0 91.054001 117338.546875 95.048897 5066.72998 103.053902 841100.8125 119.049004 9084.219727 147.0439 6916416.0 148.047394 5811.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013940489 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumarin_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OC2=C(C=CC=C2)C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940489 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940489 SCANS=6708 51.022999 2997.129883 52.919399 4697.990234 65.038498 15493.139648 77.034103 2201.73999 77.038399 99028.171875 91.054001 1806748.125 91.0606 1811.910034 95.0429 2309.22998 95.048897 145812.9375 102.046204 34401.039062 103.054001 3332861.75 105.044502 22389.150391 119.049004 36914.828125 147.044006 2254195.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940490 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Coumarin_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OC2=C(C=CC=C2)C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940490 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940490 SCANS=6709 41.038399 25982.400391 50.0149 120147.171875 51.022701 228880.484375 62.0149 40801.730469 63.022701 85434.203125 65.0383 818829.8125 74.0149 102948.507812 75.022697 69648.5 77.0383 134179.71875 91.054001 1240334.25 95.048897 267253.75 102.046303 18205.75 103.054001 120077.921875 105.044601 48231.011719 147.673294 16912.679688 147.696793 18356.939453 END IONS BEGIN IONS TITLE=CCMSLIB00013940491 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumarin_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OC2=C(C=CC=C2)C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940491 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940491 SCANS=6710 51.0228 13703.089844 52.918499 11325.879883 52.919102 3790.330078 63.0229 2911.47998 65.0383 267105.1875 77.0383 354389.34375 90.046303 2670.580078 90.838799 1765.459961 91.053902 3935208.0 91.270599 1893.119995 95.048798 524789.875 95.056099 4876.640137 102.046204 69135.007812 103.053902 1626214.875 105.044502 96544.921875 119.048599 11232.379883 147.0439 258525.9375 147.057297 1815.579956 END IONS BEGIN IONS TITLE=CCMSLIB00013940492 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumarin_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OC2=C(C=CC=C2)C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940492 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940492 SCANS=6711 41.038399 14422.860352 43.0177 8337.94043 50.0149 1739.939941 51.022701 66056.609375 52.917702 7780.350098 52.918701 2765.02002 52.919498 4042.120117 63.022701 25070.119141 65.0383 1139834.625 75.022697 14113.679688 77.0383 425661.4375 89.0383 3112.379883 90.0467 1873.599976 91.054001 3368987.0 95.0429 2180.469971 95.048897 563540.3125 95.056 6999.609863 101.038399 4196.709961 102.046204 48034.871094 103.054001 339658.875 105.037399 1738.829956 105.044502 108488.1875 119.049301 1905.189941 129.044907 1813.339966 147.0439 14459.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013940493 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumarin_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OC2=C(C=CC=C2)C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940493 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940493 SCANS=6712 41.038399 43466.53125 51.022701 194913.703125 63.022701 75520.046875 65.0383 1800277.25 75.022697 67449.171875 77.0383 302893.59375 91.054001 1647842.75 95.048897 337232.65625 102.046204 28398.679688 103.0541 44403.589844 105.044502 61795.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013940494 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Coumarin_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1OC2=C(C=CC=C2)C=C1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940494 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940494 SCANS=6713 41.038399 55360.390625 43.0177 16549.650391 50.0149 35664.691406 51.0228 337927.03125 52.9184 10244.610352 62.014999 13618.389648 63.022701 121836.757812 65.038399 1551922.75 65.042397 7748.640137 74.014999 15800.980469 75.022697 128625.226562 77.038399 157713.0 89.0383 12698.490234 91.0541 577354.125 95.049004 145482.9375 102.046204 13809.509766 105.044701 23060.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013940495 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxy-2-nitroaniline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(N)C(=C1)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3 INCHIAUX=QFMJFXFXQAFGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940495 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940495 SCANS=6714 68.049202 51425.820312 95.0364 52788.789062 96.044197 103287.578125 109.064598 86493.976562 151.050201 1623741.75 169.060806 136437.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013940496 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxy-2-nitroaniline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(N)C(=C1)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3 INCHIAUX=QFMJFXFXQAFGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940496 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940496 SCANS=6715 43.0177 23341.589844 54.0336 31223.890625 64.017998 23236.980469 66.0336 25846.720703 67.041397 62524.738281 68.012901 16339.299805 68.049202 104272.242188 69.033302 18523.220703 77.025703 19293.310547 78.0336 73555.3125 80.012802 62530.609375 81.069603 27953.25 82.028503 39772.050781 93.020699 30122.810547 95.0364 86445.523438 96.044197 144757.65625 104.036697 65293.691406 105.044601 31677.189453 106.028503 142053.953125 108.044197 26068.429688 109.064598 35476.449219 118.015999 20194.439453 121.052101 59896.898438 122.023499 39331.570312 122.059799 59047.808594 123.080399 32582.400391 134.047302 67534.109375 151.050201 224668.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013940497 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4-Methoxy-2-nitroaniline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(N)C(=C1)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3 INCHIAUX=QFMJFXFXQAFGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940497 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940497 SCANS=6716 40.018002 3581.899902 41.038399 2911.030029 43.0177 21400.0 50.0149 58618.441406 51.022701 77746.703125 51.3578 3271.0 52.018002 67777.226562 52.030499 51218.039062 53.025799 3336.639893 53.038399 6615.319824 54.033501 38606.148438 55.017601 5402.950195 62.014801 3039.060059 63.0228 11200.240234 64.017998 12723.820312 65.025703 3436.080078 65.0383 12497.969727 66.0336 15671.929688 67.041397 18007.070312 68.012802 9916.389648 68.049202 5368.689941 76.017899 28896.150391 77.025703 60365.941406 78.033501 26698.130859 79.017502 31020.669922 79.041298 23903.080078 80.012901 7040.52002 80.049103 2427.100098 82.028503 18713.160156 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28265.640625 52.018101 17667.859375 52.030602 14930.780273 52.9189 10072.650391 53.038502 15659.450195 54.033699 78015.5 55.0177 19057.150391 64.017998 23690.669922 65.026001 10089.870117 66.0336 26935.109375 67.041496 69878.648438 68.012901 29276.519531 68.049301 57294.46875 69.033302 14741.290039 76.018097 12212.009766 77.025803 106083.617188 78.0336 50818.621094 79.0177 24673.830078 79.041496 41875.25 79.054001 16372.19043 80.012901 45328.519531 81.069702 21221.400391 82.028503 31173.919922 93.020699 26661.300781 95.012604 10002.040039 95.036499 27018.359375 95.049004 33493.140625 96.044197 54842.039062 104.036697 108484.632812 105.044601 37553.640625 106.028603 227232.453125 107.036499 18598.740234 108.044197 21274.25 109.064796 7369.399902 118.015999 7441.450195 121.0522 11195.80957 122.023697 25981.839844 122.059998 96937.179688 123.080299 18992.349609 134.047501 19673.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013940499 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxy-2-nitroaniline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(N)C(=C1)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3 INCHIAUX=QFMJFXFXQAFGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940499 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940499 SCANS=6718 41.025799 5758.240234 41.038399 14831.69043 42.033699 8623.889648 43.017601 28721.759766 50.014999 9742.5 51.022701 42830.589844 52.017899 30206.900391 52.030499 34677.851562 52.919201 13036.959961 53.025799 14612.719727 53.038399 11875.919922 54.0336 88154.179688 55.0177 14545.389648 64.017899 24057.830078 65.025803 8923.009766 65.038399 16754.800781 66.033501 34083.050781 67.041397 40003.949219 67.053902 7115.839844 68.012802 25411.25 68.049202 21516.119141 69.033096 5430.779785 76.017899 25629.349609 77.025703 163199.515625 78.033501 37808.5 79.017502 62898.140625 79.041298 48526.03125 79.053902 10250.889648 80.012802 26889.080078 80.049301 9810.620117 82.028397 41812.929688 95.048798 65597.78125 96.044098 17338.869141 104.036598 37246.488281 105.044502 25967.580078 106.028397 148862.984375 107.036301 24833.529297 108.044098 13153.610352 122.059799 39988.640625 123.079903 6473.189941 END IONS BEGIN IONS TITLE=CCMSLIB00013940500 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxy-2-nitroaniline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(N)C(=C1)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3 INCHIAUX=QFMJFXFXQAFGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940500 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940500 SCANS=6719 41.025799 6762.160156 41.038399 15082.19043 42.033699 4789.149902 43.017601 27053.900391 50.0149 37903.71875 51.022701 65493.320312 52.018002 43474.511719 52.030499 64559.089844 52.9175 7535.52002 52.9193 7421.859863 53.025799 10719.25 53.0383 8917.419922 54.0336 58871.300781 55.017601 11410.950195 63.022701 11219.870117 64.017899 17548.339844 65.025803 11220.200195 65.0383 31740.650391 66.033501 31305.310547 67.041298 21513.75 67.054001 9434.299805 68.012901 17778.480469 68.049202 6173.859863 76.017899 38167.78125 77.025703 116293.960938 78.0336 30283.460938 79.017502 72584.09375 79.041298 47122.078125 80.012802 14435.450195 80.049202 14068.169922 82.028397 44603.199219 95.048798 42811.269531 105.044296 15088.450195 106.028503 55474.558594 107.036301 18032.910156 108.044098 4142.720215 115.053703 8042.189941 122.059898 7624.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013940501 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Methoxy-2-nitroaniline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(N)C(=C1)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3 INCHIAUX=QFMJFXFXQAFGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940501 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940501 SCANS=6720 40.018002 6096.27002 41.038399 5224.370117 43.0177 25302.710938 50.0149 66595.203125 51.022701 98970.726562 52.018002 59347.660156 52.030499 92066.242188 52.917999 9139.389648 52.9193 10940.269531 53.0257 4145.720215 53.0383 6709.129883 54.0336 34293.601562 55.017601 8419.799805 63.022701 12802.400391 64.017899 19157.380859 65.0383 25450.039062 66.0336 27264.289062 67.041496 10314.290039 67.0541 2746.100098 68.013 10206.070312 76.017899 53191.351562 77.025703 61944.039062 78.0336 26175.599609 79.017502 51876.988281 79.041298 31735.960938 80.013 7410.560059 80.049202 14549.179688 82.028397 34010.761719 95.048897 19610.230469 106.028702 12957.879883 107.036301 4175.879883 115.053802 5451.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013940502 PEPMASS=280.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Methyl-4'-(methylthio)-2-morpholinopropiophenone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1 INCHI=InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 INCHIAUX=LWRBVKNFOYUCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940502 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940502 SCANS=6721 50.885399 1278.920044 52.916901 2301.969971 52.917801 1173.329956 52.918301 11777.299805 52.919399 10967.419922 86.059898 1282.790039 88.069801 1158.390015 88.0756 423896.6875 114.0914 4868.859863 117.070099 4257.529785 128.106995 483517.5625 146.072693 30752.640625 154.663101 2222.030029 165.073303 1104881.0 166.077499 2961.949951 193.068207 96282.976562 265.11441 4471.029785 280.136597 3742553.25 281.139801 23231.869141 281.303589 1184.810059 END IONS BEGIN IONS TITLE=CCMSLIB00013940503 PEPMASS=280.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Methyl-4'-(methylthio)-2-morpholinopropiophenone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1 INCHI=InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 INCHIAUX=LWRBVKNFOYUCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940503 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940503 SCANS=6722 70.065002 100307.039062 88.0756 1984282.75 114.091301 66900.320312 117.069801 148983.484375 128.106995 1043995.3125 137.041901 60738.378906 146.072601 318328.40625 165.073196 4551991.0 193.068207 185381.8125 280.136688 411329.75 END IONS BEGIN IONS TITLE=CCMSLIB00013940504 PEPMASS=280.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Methyl-4'-(methylthio)-2-morpholinopropiophenone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1 INCHI=InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 INCHIAUX=LWRBVKNFOYUCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940504 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940504 SCANS=6723 42.033699 39921.648438 44.049301 47306.949219 70.064903 325343.875 84.080597 23044.859375 88.0755 1758572.875 91.054199 25447.589844 114.091301 68182.039062 115.054199 100425.429688 117.069801 1108259.125 118.077599 184347.4375 124.034203 19372.230469 125.041901 66596.5625 128.106995 654025.25 131.049103 44654.171875 135.026306 34842.441406 137.041901 587653.4375 145.064896 37564.558594 146.072601 460906.9375 149.042099 22095.880859 150.049805 185283.421875 165.073303 3557351.5 166.076508 13373.360352 193.068405 17366.470703 END IONS BEGIN IONS TITLE=CCMSLIB00013940505 PEPMASS=280.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Methyl-4'-(methylthio)-2-morpholinopropiophenone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1 INCHI=InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 INCHIAUX=LWRBVKNFOYUCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940505 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940505 SCANS=6724 42.033699 84100.070312 44.0494 92778.59375 70.064903 451644.25 84.080597 61851.179688 88.0755 1042404.875 91.0541 117063.507812 109.010498 61574.78125 115.0541 418672.625 117.069702 1828905.125 118.077599 552656.0625 122.018402 44090.398438 124.033997 59717.929688 125.041801 141772.265625 128.106903 415873.0 131.048996 201187.265625 135.026199 190321.671875 137.041794 1214970.25 145.064697 88053.421875 146.072495 268578.3125 149.041901 63264.988281 150.049698 405499.9375 165.073196 1173199.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940506 PEPMASS=280.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Methyl-4'-(methylthio)-2-morpholinopropiophenone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1 INCHI=InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 INCHIAUX=LWRBVKNFOYUCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940506 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940506 SCANS=6725 42.0336 116996.476562 44.049301 116481.539062 70.064903 406137.65625 84.080498 87667.46875 88.075401 509113.46875 91.054001 303166.28125 103.054001 66386.84375 109.010498 152652.3125 115.054001 669215.8125 116.061897 80873.828125 117.069702 1900840.5 118.077499 526652.5625 122.018303 216389.0625 124.033997 67988.796875 125.041801 111626.46875 128.106903 214734.65625 131.048996 334491.75 135.026093 388836.96875 137.041794 1100360.375 145.064697 129254.226562 146.072495 87984.570312 149.041901 79544.320312 150.049698 345755.46875 165.073196 204736.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013940507 PEPMASS=280.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Methyl-4'-(methylthio)-2-morpholinopropiophenone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1 INCHI=InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 INCHIAUX=LWRBVKNFOYUCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940507 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940507 SCANS=6726 42.0336 134684.8125 44.049301 129264.5625 70.064903 276726.8125 78.046097 104363.6875 84.080498 76963.65625 88.075401 216973.40625 91.054001 595834.125 103.054001 182034.796875 109.010399 192829.640625 115.054001 803128.0625 116.061897 101473.578125 117.069702 1889894.875 118.077499 258799.625 121.010498 76075.648438 122.018303 456512.375 128.106903 87953.507812 131.048996 321527.40625 135.026093 450772.34375 137.041794 629485.75 145.064697 109646.460938 149.041901 70283.390625 150.049698 174463.984375 END IONS BEGIN IONS TITLE=CCMSLIB00013940508 PEPMASS=280.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-Methyl-4'-(methylthio)-2-morpholinopropiophenone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1 INCHI=InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 INCHIAUX=LWRBVKNFOYUCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940508 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940508 SCANS=6727 65.038399 65514.039062 70.064903 274296.4375 77.038399 79049.640625 78.046204 110554.75 84.080597 51399.351562 88.0755 710921.625 91.054001 661322.125 95.048897 54807.21875 103.054001 130793.78125 109.010498 102397.671875 115.0541 709597.3125 116.061897 68257.429688 117.069702 1460156.875 118.077499 274392.34375 121.010498 162790.28125 122.018303 226227.828125 124.033997 37138.238281 125.041901 67405.289062 128.106903 292744.09375 131.048996 197715.8125 134.018402 43196.851562 135.026199 257341.90625 137.041794 729010.625 145.064697 88313.6875 146.072495 197803.15625 149.041901 53692.75 150.049698 240151.546875 165.073196 1377101.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940509 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminobiphenyl; Biphenylamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 INCHIAUX=TWBPWBPGNQWFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940509 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940509 SCANS=6728 52.917801 10940.620117 52.9184 6694.640137 52.9203 2612.679932 143.085907 6368.700195 152.063095 3108.709961 153.069702 24318.509766 169.087997 4443.859863 170.096298 3979893.0 171.099899 3936.939941 END IONS BEGIN IONS TITLE=CCMSLIB00013940510 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminobiphenyl; Biphenylamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 INCHIAUX=TWBPWBPGNQWFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940510 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940510 SCANS=6729 92.049301 68885.179688 93.057198 50967.96875 110.059898 39740.949219 128.061905 73514.921875 143.085495 134811.21875 152.061996 127508.703125 153.069794 613823.8125 155.072906 52347.289062 169.088394 115442.703125 170.096298 2408472.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940511 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-Aminobiphenyl; Biphenylamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 INCHIAUX=TWBPWBPGNQWFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940511 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940511 SCANS=6730 50.0149 52981.929688 51.022701 126509.953125 65.0383 113635.15625 66.046204 38689.421875 74.0149 59452.230469 75.022697 48753.359375 76.030502 25120.580078 77.038399 70029.796875 92.049202 42784.148438 93.057098 159673.203125 95.048897 82549.9375 98.014999 24370.449219 102.046204 36504.210938 115.0541 43402.101562 126.046303 78906.328125 127.0541 63457.269531 128.061996 99893.4375 145.064896 34454.25 150.046295 51684.929688 151.054199 36830.421875 152.061996 689255.0625 153.069794 94704.21875 168.080704 30866.150391 169.064804 105099.1875 169.088593 54160.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013940512 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminobiphenyl; Biphenylamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 INCHIAUX=TWBPWBPGNQWFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940512 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940512 SCANS=6731 65.038498 83116.117188 92.0494 138583.8125 93.057198 233899.515625 110.059998 57267.839844 115.054199 32838.449219 128.061996 210718.125 129.069901 28855.730469 143.085602 94317.703125 151.054306 35060.960938 152.061996 948333.1875 153.069794 782701.5 154.064896 35740.558594 155.072998 57263.121094 168.080704 47370.320312 169.064697 59472.089844 169.088501 232754.296875 170.096405 468305.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013940513 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminobiphenyl; Biphenylamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 INCHIAUX=TWBPWBPGNQWFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940513 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940513 SCANS=6732 65.0383 176040.046875 92.049301 84604.351562 93.057098 351922.375 115.0541 40798.691406 127.054199 99771.859375 128.061996 203788.546875 145.064804 75366.132812 151.054199 60980.398438 152.061996 1477727.25 153.069794 227537.0 154.065094 43788.851562 155.060303 31797.519531 168.080795 87373.25 169.064804 108757.8125 169.088699 158266.0625 170.096497 38681.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013940514 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminobiphenyl; Biphenylamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 INCHIAUX=TWBPWBPGNQWFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940514 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940514 SCANS=6733 65.0383 187413.53125 66.046097 56118.039062 77.0383 58939.761719 91.054001 31181.800781 92.049202 42200.96875 93.057098 302196.8125 95.048897 74225.5625 115.054001 53956.980469 126.046303 44475.898438 127.0541 168185.65625 128.061905 152768.828125 141.069794 34485.390625 145.064697 91959.476562 150.046295 36957.519531 151.054199 70871.570312 152.061996 1254354.125 153.069702 42229.820312 154.065002 38106.238281 155.060394 46560.910156 167.072998 36779.988281 168.080795 71687.867188 169.064804 114665.640625 169.088699 46432.871094 END IONS BEGIN IONS TITLE=CCMSLIB00013940515 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Aminobiphenyl; Biphenylamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=C(C=CC=C1)C1=CC=CC=C1 INCHI=InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 INCHIAUX=TWBPWBPGNQWFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940515 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940515 SCANS=6734 51.022701 58160.628906 65.0383 148140.8125 66.046097 77142.78125 75.022598 24310.970703 77.0383 118958.078125 78.046097 22566.359375 91.053902 30219.679688 92.049202 33936.859375 93.056999 181263.734375 95.048798 144798.34375 101.0383 18816.439453 102.046204 59131.039062 105.044502 28211.669922 115.054001 65775.03125 126.046303 148502.6875 127.054001 136628.203125 128.061905 94805.523438 141.069794 33511.488281 145.064697 60151.488281 150.046295 83312.242188 151.054199 91531.976562 152.061996 758721.75 154.065094 15375.75 155.060303 27786.439453 167.072998 55024.300781 168.080704 27820.5 169.064804 149852.65625 179.060501 24325.460938 END IONS BEGIN IONS TITLE=CCMSLIB00013940516 PEPMASS=423.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Methylenebis(N,N-diglycidylaniline)_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1 INCHI=InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2 INCHIAUX=FAUAZXVRLVIARB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940516 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940516 SCANS=6735 162.0914 50435.03125 188.106796 60002.179688 218.117599 2522309.5 379.201813 124715.03125 423.227905 800398.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940517 PEPMASS=423.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Methylenebis(N,N-diglycidylaniline)_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1 INCHI=InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2 INCHIAUX=FAUAZXVRLVIARB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940517 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940517 SCANS=6736 105.069702 154306.625 116.0494 23501.699219 117.069702 25358.550781 118.065002 171374.78125 130.065002 58912.960938 132.080597 201650.0625 144.080597 139653.765625 145.088394 42818.480469 146.096298 71194.609375 158.096405 44767.808594 162.091293 103276.367188 170.096405 34691.871094 174.091202 44217.808594 175.099106 36652.710938 186.091095 19562.109375 188.106903 187134.03125 200.107193 20337.990234 218.117599 3427586.25 219.091904 29982.550781 219.120895 55463.871094 235.123001 28320.330078 247.123199 25910.220703 293.1651 27435.5 323.175995 27374.400391 337.191315 51239.410156 349.191589 71464.398438 379.202087 52979.558594 393.217499 37825.628906 405.217499 27372.300781 423.228088 50365.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013940518 PEPMASS=423.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Methylenebis(N,N-diglycidylaniline)_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1 INCHI=InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2 INCHIAUX=FAUAZXVRLVIARB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940518 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940518 SCANS=6737 91.0541 83729.28125 105.069702 348297.53125 116.0494 98453.882812 117.069801 103311.320312 118.065002 762923.75 130.065094 243669.515625 132.080704 405421.4375 144.080704 405969.96875 145.088501 145248.96875 146.096405 285569.78125 162.091293 181359.96875 174.091293 111149.21875 175.099106 71338.210938 218.117599 2041611.25 219.091705 89380.773438 293.1651 87921.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013940519 PEPMASS=423.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Methylenebis(N,N-diglycidylaniline)_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1 INCHI=InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2 INCHIAUX=FAUAZXVRLVIARB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940519 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940519 SCANS=6738 57.033298 54282.121094 90.046204 55024.628906 91.0541 175172.859375 105.069702 461589.9375 106.065002 72468.921875 115.0541 69906.867188 116.0494 132524.859375 117.057198 104216.023438 117.069801 145988.859375 118.065002 1507780.625 119.072701 111938.992188 130.065002 356307.03125 131.0728 69376.25 132.080704 509131.59375 133.088394 54040.0 143.072906 126247.203125 144.080704 482849.4375 145.088394 102335.320312 146.096298 304102.40625 156.080704 69009.007812 162.091293 184319.15625 165.069794 63153.878906 174.091293 81122.617188 218.117599 501532.1875 219.091797 52691.039062 221.107895 69427.03125 235.123093 75231.851562 237.138702 136263.125 251.129807 51602.601562 251.154999 55875.21875 263.15451 56290.53125 293.165009 54699.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013940520 PEPMASS=423.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Methylenebis(N,N-diglycidylaniline)_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1 INCHI=InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2 INCHIAUX=FAUAZXVRLVIARB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940520 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940520 SCANS=6739 79.054001 66737.273438 90.046204 113620.328125 91.054001 293812.90625 105.069603 528496.5 106.064903 86080.5625 115.054001 95310.09375 116.049301 152987.1875 117.057098 153426.65625 117.069702 118999.03125 118.064903 1797701.125 119.072601 108797.5625 130.065002 367297.21875 131.072693 77525.976562 132.080597 444669.15625 143.0728 148091.609375 144.080597 367193.96875 146.096298 168677.96875 156.080704 58882.878906 162.091293 86343.929688 165.069794 135167.625 166.077499 60926.449219 193.088593 93590.648438 209.119904 66540.4375 218.117905 62845.03125 221.107895 75785.859375 235.123398 47464.070312 237.138794 124554.75 END IONS BEGIN IONS TITLE=CCMSLIB00013940521 PEPMASS=423.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Methylenebis(N,N-diglycidylaniline)_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1 INCHI=InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2 INCHIAUX=FAUAZXVRLVIARB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940521 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940521 SCANS=6740 79.054001 96485.96875 89.038399 90825.53125 90.046204 178816.5 91.054001 442371.625 95.048897 48844.980469 103.054001 82767.039062 105.069702 526004.625 106.064903 85875.867188 115.0541 112295.992188 116.049301 147036.1875 117.057198 210783.140625 117.069702 85692.34375 118.065002 1671760.625 119.072601 68121.890625 130.065094 315597.625 131.0728 66022.273438 132.080704 309831.5625 143.072906 151467.140625 144.080704 242277.703125 146.096405 80803.3125 165.069901 282157.25 166.077698 122149.703125 193.088806 92954.789062 194.096603 52725.449219 195.104294 93021.4375 209.120102 49006.171875 237.139008 61654.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013940522 PEPMASS=423.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4,4'-Methylenebis(N,N-diglycidylaniline)_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1 INCHI=InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2 INCHIAUX=FAUAZXVRLVIARB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940522 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940522 SCANS=6741 89.038498 71255.773438 90.046303 117262.75 91.0541 305455.5625 105.069801 409660.9375 115.0541 85277.320312 116.0494 129080.960938 117.057198 165395.703125 117.069801 95606.320312 118.065102 1273632.625 119.0728 81057.328125 130.065094 316866.875 132.080704 388914.84375 143.072906 131037.09375 144.080704 366644.0625 145.088501 76684.539062 146.096405 196152.953125 162.0914 133114.875 165.069901 298017.25 166.077606 89157.0625 174.091293 73498.070312 218.117706 1865814.875 219.091904 77055.273438 221.107895 89168.21875 235.123306 109867.109375 237.138794 160256.984375 251.154999 71862.398438 263.15451 75556.023438 293.1651 137744.25 323.17569 107849.992188 337.191406 110734.328125 349.191498 99738.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013940523 PEPMASS=313.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyl butyl phthalate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1 INCHI=InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 INCHIAUX=IRIAEXORFWYRCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940523 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940523 SCANS=6742 52.9175 13953.349609 52.919701 9627.019531 57.069698 23642.439453 65.038803 9872.429688 91.0541 4989153.5 92.057404 18599.150391 149.023407 3038924.25 150.026993 16755.5 163.039093 21872.300781 167.034103 27606.460938 181.049393 12063.280273 205.086304 22872.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013940524 PEPMASS=313.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyl butyl phthalate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1 INCHI=InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 INCHIAUX=IRIAEXORFWYRCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940524 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940524 SCANS=6743 52.9175 5867.160156 57.069698 53002.480469 65.038399 39687.058594 91.054001 5669782.0 92.057503 25590.960938 121.028603 11602.179688 149.023407 2001811.625 150.027298 8771.709961 END IONS BEGIN IONS TITLE=CCMSLIB00013940525 PEPMASS=313.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyl butyl phthalate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1 INCHI=InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 INCHIAUX=IRIAEXORFWYRCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940525 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940525 SCANS=6744 41.038502 10627.990234 52.917801 9240.339844 52.918999 11893.469727 57.069698 42386.53125 65.038399 104730.59375 91.054001 5997578.0 92.057404 30816.990234 93.033302 13591.349609 121.028297 92662.359375 121.038803 13648.969727 149.0233 1385143.0 150.0271 7731.580078 END IONS BEGIN IONS TITLE=CCMSLIB00013940526 PEPMASS=313.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyl butyl phthalate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1 INCHI=InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 INCHIAUX=IRIAEXORFWYRCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940526 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940526 SCANS=6745 41.038502 11556.839844 51.0228 4195.419922 52.917801 15497.320312 52.919102 6319.509766 52.919899 4492.120117 57.069698 20374.880859 63.022701 8392.070312 65.038399 308622.96875 90.840202 4711.540039 91.054001 5971302.5 91.269096 3682.709961 92.057404 26467.230469 93.033302 45024.300781 111.044098 28286.439453 121.028297 239978.859375 121.039398 48832.679688 149.0233 756907.875 END IONS BEGIN IONS TITLE=CCMSLIB00013940527 PEPMASS=313.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyl butyl phthalate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1 INCHI=InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 INCHIAUX=IRIAEXORFWYRCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940527 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940527 SCANS=6746 52.918098 13247.259766 63.022701 23425.679688 65.0383 768739.4375 91.053902 5373398.5 92.057297 28854.179688 93.033203 77260.257812 111.043701 53246.558594 121.028198 227961.796875 121.039299 81705.007812 149.023102 245774.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013940528 PEPMASS=313.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyl butyl phthalate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1 INCHI=InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 INCHIAUX=IRIAEXORFWYRCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940528 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940528 SCANS=6747 41.038502 22190.669922 51.0228 25656.289062 52.9189 16233.019531 63.022701 51267.839844 65.038399 1308146.625 91.0541 4194319.0 92.057404 20075.330078 93.033401 55548.390625 111.043999 43776.058594 121.028397 95670.492188 121.039497 48249.320312 149.0233 41414.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013940529 PEPMASS=313.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benzyl butyl phthalate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1 INCHI=InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 INCHIAUX=IRIAEXORFWYRCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940529 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940529 SCANS=6748 51.022701 29851.410156 63.022701 52758.921875 65.0383 847964.25 91.053902 4225052.0 93.033203 31537.820312 121.028198 116662.476562 121.039299 37453.929688 147.677399 27724.509766 147.698898 26862.609375 149.023193 571911.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013940530 PEPMASS=331.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclohexyl Phthalate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OC1CCCCC1)C1=C(C=CC=C1)C(=O)OC1CCCCC1 INCHI=InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 INCHIAUX=VOWAEIGWURALJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940530 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940530 SCANS=6749 52.918499 14799.830078 83.085297 20939.320312 149.0233 4132057.5 150.026703 27352.449219 163.039001 27730.609375 167.033905 1473862.5 181.049393 13066.349609 249.112701 137656.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013940531 PEPMASS=331.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclohexyl Phthalate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OC1CCCCC1)C1=C(C=CC=C1)C(=O)OC1CCCCC1 INCHI=InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 INCHIAUX=VOWAEIGWURALJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940531 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940531 SCANS=6750 55.054001 14315.469727 83.085297 48617.429688 121.028297 8560.589844 149.023193 5653386.5 150.026505 37255.390625 167.033798 273107.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013940532 PEPMASS=331.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclohexyl Phthalate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OC1CCCCC1)C1=C(C=CC=C1)C(=O)OC1CCCCC1 INCHI=InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 INCHIAUX=VOWAEIGWURALJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940532 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940532 SCANS=6751 52.9174 12748.959961 52.919701 10170.219727 55.054001 50925.101562 65.038498 15094.839844 83.085297 60438.480469 121.028198 63267.488281 121.0383 7734.740234 149.023193 5791960.0 150.026596 40745.410156 167.033997 14944.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013940533 PEPMASS=331.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclohexyl Phthalate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OC1CCCCC1)C1=C(C=CC=C1)C(=O)OC1CCCCC1 INCHI=InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 INCHIAUX=VOWAEIGWURALJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940533 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940533 SCANS=6752 52.919201 13396.179688 55.0541 101028.25 65.038498 81846.828125 83.085403 46518.128906 93.033401 67769.117188 111.0439 34209.851562 121.028397 476269.8125 121.039299 70780.601562 149.023407 5112088.5 150.026901 37545.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013940534 PEPMASS=331.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclohexyl Phthalate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OC1CCCCC1)C1=C(C=CC=C1)C(=O)OC1CCCCC1 INCHI=InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 INCHIAUX=VOWAEIGWURALJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940534 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940534 SCANS=6753 52.917599 5024.370117 52.918701 8914.480469 52.919399 8477.950195 55.054001 132129.1875 65.0383 411039.21875 83.085297 25812.490234 93.033203 273423.6875 111.036003 8246.120117 111.0438 148095.78125 121.028198 1201552.125 121.039299 292711.125 122.031502 5834.02002 149.023193 3130409.25 150.026398 23208.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013940535 PEPMASS=331.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dicyclohexyl Phthalate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OC1CCCCC1)C1=C(C=CC=C1)C(=O)OC1CCCCC1 INCHI=InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 INCHIAUX=VOWAEIGWURALJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940535 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940535 SCANS=6754 41.038399 6433.060059 52.9175 4852.310059 52.9188 20745.970703 53.038502 2836.97998 55.054001 155510.21875 65.0383 1117185.75 65.042297 5319.640137 83.085503 11041.049805 93.033203 419019.4375 111.0439 289853.34375 121.028198 1146951.875 121.039398 433887.84375 122.031601 3949.929932 149.023193 1218545.5 150.026596 7847.649902 END IONS BEGIN IONS TITLE=CCMSLIB00013940536 PEPMASS=331.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dicyclohexyl Phthalate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OC1CCCCC1)C1=C(C=CC=C1)C(=O)OC1CCCCC1 INCHI=InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 INCHIAUX=VOWAEIGWURALJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940536 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940536 SCANS=6755 53.002102 2739.02002 55.054001 90448.0 65.0383 663999.625 65.044197 4246.970215 83.085297 26172.859375 93.033203 144404.640625 111.0439 96208.703125 121.018799 3521.719971 121.028198 502847.6875 121.039299 157357.765625 147.664001 12678.759766 147.668396 7821.669922 147.675903 27217.849609 147.696899 24715.539062 147.700607 3174.590088 147.706604 16906.550781 149.023193 3483861.75 150.026505 26740.390625 167.034195 6150.529785 END IONS BEGIN IONS TITLE=CCMSLIB00013940537 PEPMASS=411.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trixylyl phosphate_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(OP(=O)(OC2=CC(C)=CC(C)=C2)OC2=CC(C)=CC(C)=C2)=CC(C)=C1 INCHI=InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3 INCHIAUX=LLPMAOBOEQFPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940537 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940537 SCANS=6756 52.9174 7022.02002 52.918598 22915.919922 52.9198 5809.189941 154.662399 5004.959961 194.108597 6508.910156 327.078491 12643.219727 369.125488 60643.808594 411.172089 528117.4375 412.173889 10804.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013940538 PEPMASS=411.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trixylyl phosphate_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(OP(=O)(OC2=CC(C)=CC(C)=C2)OC2=CC(C)=CC(C)=C2)=CC(C)=C1 INCHI=InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3 INCHIAUX=LLPMAOBOEQFPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940538 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940538 SCANS=6757 79.0541 9860.55957 105.069702 125186.523438 121.064697 23037.849609 123.080299 30983.779297 167.085495 17337.179688 179.085495 73196.226562 181.101105 12411.980469 194.108902 266594.46875 201.031097 8057.370117 203.046707 32305.759766 207.116806 23037.529297 209.132401 100265.40625 225.127396 8654.769531 227.142807 15804.570312 271.088287 10309.160156 289.098999 56459.488281 298.1716 14441.860352 327.078308 113845.289062 369.125092 33500.648438 411.171814 197776.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013940539 PEPMASS=411.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trixylyl phosphate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(OP(=O)(OC2=CC(C)=CC(C)=C2)OC2=CC(C)=CC(C)=C2)=CC(C)=C1 INCHI=InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3 INCHIAUX=LLPMAOBOEQFPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940539 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940539 SCANS=6758 77.038498 31633.710938 79.054199 150109.6875 91.053902 45395.328125 95.049004 43648.019531 103.054199 106157.273438 105.069901 559195.25 121.064796 106728.273438 123.080498 81632.898438 153.069595 51967.890625 167.085602 31011.769531 179.085693 497972.875 192.093399 52548.71875 193.101303 36005.0 194.1091 651030.3125 203.046906 25845.519531 207.117004 53831.21875 209.132599 71429.929688 233.036102 38813.910156 271.088501 43545.96875 289.099213 68012.992188 327.0784 113830.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013940540 PEPMASS=411.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trixylyl phosphate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(OP(=O)(OC2=CC(C)=CC(C)=C2)OC2=CC(C)=CC(C)=C2)=CC(C)=C1 INCHI=InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3 INCHIAUX=LLPMAOBOEQFPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940540 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940540 SCANS=6759 77.038399 146929.8125 79.0541 347600.03125 91.054001 108564.296875 95.049004 199362.546875 103.0541 241821.734375 105.044601 31922.669922 105.069801 495811.25 121.064697 85947.40625 123.080399 42910.050781 152.061905 87966.5 153.069702 116661.117188 165.069901 36140.761719 178.077896 44723.648438 179.085602 830960.0 192.093399 68715.796875 193.101196 65042.210938 194.108994 270632.25 207.117004 21259.150391 215.025803 18938.339844 224.119705 50840.929688 228.093506 17991.039062 233.036301 70827.0625 251.046906 34511.539062 271.088593 20904.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013940541 PEPMASS=411.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trixylyl phosphate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(OP(=O)(OC2=CC(C)=CC(C)=C2)OC2=CC(C)=CC(C)=C2)=CC(C)=C1 INCHI=InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3 INCHIAUX=LLPMAOBOEQFPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940541 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940541 SCANS=6760 51.0228 48468.308594 65.0383 18179.519531 77.038399 278357.9375 79.054001 402573.03125 91.054001 160677.53125 95.048897 353298.1875 103.0541 266859.125 105.044601 61082.96875 105.069702 244729.09375 121.064697 50864.179688 152.062103 150806.15625 153.069794 69224.359375 165.069901 43642.628906 168.057007 39319.648438 178.077805 157908.546875 179.085602 815983.375 191.085602 31750.810547 192.093399 46126.601562 193.101303 71279.5625 194.1091 65185.921875 209.096298 44408.699219 223.112106 17606.289062 224.119797 27146.699219 233.036804 28590.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013940542 PEPMASS=411.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trixylyl phosphate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(OP(=O)(OC2=CC(C)=CC(C)=C2)OC2=CC(C)=CC(C)=C2)=CC(C)=C1 INCHI=InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3 INCHIAUX=LLPMAOBOEQFPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940542 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940542 SCANS=6761 51.0228 89651.679688 52.919102 15577.469727 65.038399 37759.609375 77.038399 364603.71875 79.0541 340031.5625 91.054001 176114.6875 95.049004 440766.59375 103.0541 222898.375 105.044701 75910.210938 105.069801 98552.328125 121.064796 24710.449219 152.061996 154572.8125 153.069702 27706.5 165.069901 47682.011719 168.0569 46742.21875 178.077805 362423.875 179.085602 534472.5625 191.085693 42681.128906 192.093399 23037.949219 193.101303 46406.871094 209.096298 48055.890625 223.112 18128.720703 END IONS BEGIN IONS TITLE=CCMSLIB00013940543 PEPMASS=411.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Trixylyl phosphate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=CC(OP(=O)(OC2=CC(C)=CC(C)=C2)OC2=CC(C)=CC(C)=C2)=CC(C)=C1 INCHI=InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3 INCHIAUX=LLPMAOBOEQFPRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940543 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940543 SCANS=6762 77.038399 273937.8125 79.0541 244480.046875 91.054001 114470.65625 95.049004 244234.53125 103.0541 166883.40625 105.044601 43942.730469 105.069702 270546.5625 121.064697 56468.621094 123.080299 34381.511719 152.061905 137330.828125 153.069595 60890.109375 165.069794 58420.890625 168.056793 32761.220703 178.077698 429136.25 179.085403 755119.4375 191.085495 38730.03125 192.093307 61395.808594 193.101105 67749.539062 194.108994 401600.8125 207.116898 38791.019531 209.0961 45906.730469 209.132401 54936.730469 224.119598 38497.980469 233.035995 75031.4375 251.046707 41862.71875 271.088287 47294.898438 283.148285 35590.21875 289.098999 133309.515625 298.171814 26537.460938 307.109497 29674.199219 327.078094 313420.09375 411.172089 149561.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013940544 PEPMASS=387.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trioctylphosphine oxide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC INCHI=InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 INCHIAUX=ZMBHCYHQLYEYDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940544 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940544 SCANS=6763 45.7687 2433.580078 52.917099 3189.850098 52.9175 10905.070312 52.918301 14376.889648 52.918999 10201.849609 52.919701 4677.680176 52.9202 6275.620117 56.760799 2711.0 82.486801 2878.050049 91.371803 2763.570068 126.9049 2978.300049 140.285995 2763.060059 270.988708 3758.350098 387.374908 2980834.5 388.378113 50695.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013940545 PEPMASS=387.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trioctylphosphine oxide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC INCHI=InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 INCHIAUX=ZMBHCYHQLYEYDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940545 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940545 SCANS=6764 52.9161 1714.449951 52.9165 1442.800049 52.917 2717.26001 52.918301 4117.060059 52.918701 3092.110107 52.919201 2832.25 52.919498 3170.540039 52.919899 1356.02002 52.920502 1790.300049 154.662201 2146.169922 154.677399 2452.340088 387.375 1843052.5 388.378693 26529.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013940546 PEPMASS=387.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trioctylphosphine oxide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC INCHI=InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 INCHIAUX=ZMBHCYHQLYEYDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940546 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940546 SCANS=6765 52.918098 7103.430176 52.919102 7500.410156 57.069599 6647.450195 64.006897 10076.80957 78.022499 49985.871094 92.038101 34095.808594 105.045998 8932.959961 106.054001 6882.970215 189.140106 6521.209961 231.186996 7458.379883 245.202606 6463.640137 273.233795 8521.959961 275.249786 46070.460938 301.2659 7332.640137 303.281494 9971.019531 317.2966 17717.800781 331.312805 7040.490234 387.375092 1736533.875 388.378815 25186.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013940547 PEPMASS=387.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Trioctylphosphine oxide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC INCHI=InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 INCHIAUX=ZMBHCYHQLYEYDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940547 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940547 SCANS=6766 41.036999 979.77002 41.0383 10464.339844 41.038502 71013.882812 42.618599 733.650024 43.0541 46913.480469 43.054298 1030.390015 44.354698 780.320007 44.528702 783.820007 45.313301 793.700012 45.9762 1152.52002 45.995701 954.380005 46.305199 1012.960022 46.501598 778.169983 46.555401 831.840027 46.968102 7172.200195 47.591301 871.049988 47.975899 24974.259766 48.151798 786.549988 48.9837 11815.120117 49.693901 1000.969971 49.8908 827.190002 49.991501 5549.660156 50.9776 856.830017 51.9828 910.340027 52.395401 1077.579956 52.917 2897.830078 52.9175 6462.339844 52.917999 6470.089844 52.918598 5415.490234 52.919201 4250.47998 52.919998 4447.540039 52.9203 1680.719971 52.9207 879.26001 54.082199 770.330017 55.051899 975.109985 55.0541 63520.621094 56.273998 781.119995 56.823399 905.97998 57.0672 2381.550049 57.069698 116919.046875 57.118801 791.710022 61.0201 8323.599609 62.9963 1113.22998 62.999298 183482.421875 63.035999 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687.940002 58.186001 592.080017 58.393299 601.719971 58.630501 745.909973 58.716702 565.299988 59.049 617.390015 60.217701 735.619995 60.6381 602.130005 61.3148 649.72998 62.684898 650.900024 62.749802 708.349976 63.6973 626.710022 66.0783 657.640015 67.483002 729.539978 68.582603 717.169983 70.422997 659.47998 71.153297 616.710022 71.248001 594.179993 71.889702 636.450012 72.226601 654.869995 74.373901 607.049988 76.207802 721.179993 76.488602 668.400024 76.608902 597.369995 77.038696 866.369995 77.382401 703.400024 77.740997 671.02002 78.062599 726.820007 79.577499 606.049988 81.165001 683.969971 81.398102 597.960022 82.0103 660.380005 84.044197 28235.25 84.080597 13752.5 84.373901 603.02002 86.302002 733.969971 90.924599 707.909973 91.014297 646.590027 92.194702 699.049988 94.0467 661.679993 94.123703 751.820007 94.502403 662.440002 95.049103 819.090027 95.148102 619.390015 97.541801 655.02002 97.615799 737.109985 100.160797 648.26001 103.054001 51937.960938 103.7938 624.150024 104.901703 658.380005 108.667702 772.820007 114.415398 672.150024 116.382698 631.570007 118.730003 709.869995 119.1446 669.080017 126.140198 798.780029 128.049194 5355.950195 129.697601 1322.880005 129.917297 711.75 130.065002 4801498.5 134.695801 618.539978 136.376297 707.609985 END IONS BEGIN IONS TITLE=CCMSLIB00013940557 PEPMASS=130.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Quinoline; Leucoline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC2=C(C=C1)N=CC=C2 INCHI=InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H INCHIAUX=SMWDFEZZVXVKRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940557 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940557 SCANS=6776 40.707401 822.390015 41.5541 738.080017 42.129501 766.070007 42.8447 1105.51001 44.333401 834.23999 44.5672 841.609985 44.8256 857.52002 46.180698 911.210022 46.661301 790.719971 47.449902 733.51001 48.688301 826.049988 49.278801 873.719971 50.015099 11521.610352 50.072899 776.440002 50.8885 832.330017 50.972099 763.98999 51.0228 287075.46875 51.0256 4647.27002 52.590302 855.77002 52.7915 765.27002 52.828701 797.789978 52.9175 4041.47998 52.917999 2801.929932 52.9189 5799.850098 52.919899 2106.090088 53.038502 1038.26001 53.500702 779.650024 53.742901 1030.869995 54.4459 825.77002 55.680199 880.820007 58.0275 724.429993 58.563301 716.51001 59.041302 709.73999 59.224701 795.429993 59.854698 948.330017 61.510502 819.539978 63.023102 3368.719971 63.2043 873.659973 63.922298 803.700012 64.025597 777.780029 65.065399 957.340027 67.4991 913.72998 67.524498 786.409973 68.367996 1075.099976 69.042397 1008.619995 71.268799 798.530029 73.473198 763.72998 75.022797 18639.619141 75.720398 906.26001 77.038498 1048268.625 79.604301 847.890015 80.084099 857.48999 81.085098 878.599976 81.311302 852.840027 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IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-isopropylmethacrylamide_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)C(C)=C INCHI=InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9) INCHIAUX=YQIGLEFUZMIVHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940558 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940558 SCANS=6777 58.064899 896560.8125 68.049202 51153.570312 69.033203 181791.8125 86.0597 3766824.25 100.111801 157572.875 128.106796 3024614.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940559 PEPMASS=128.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-isopropylmethacrylamide_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)C(C)=C INCHI=InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9) INCHIAUX=YQIGLEFUZMIVHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940559 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940559 SCANS=6778 41.038399 323494.625 43.054001 105060.15625 44.012901 36077.308594 52.918499 2211.669922 58.064899 2002702.0 68.049202 47008.820312 69.033203 327731.34375 86.059799 1427642.875 100.1119 24710.519531 128.096893 1840.719971 128.106903 105767.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013940560 PEPMASS=128.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-isopropylmethacrylamide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)C(C)=C INCHI=InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9) INCHIAUX=YQIGLEFUZMIVHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940560 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940560 SCANS=6779 41.038399 237619.515625 42.033699 108889.117188 43.0415 39003.328125 43.0541 24134.330078 44.012901 130701.710938 53.013302 11914.570312 58.064899 422228.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013940561 PEPMASS=128.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-isopropylmethacrylamide_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)C(C)=C INCHI=InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9) INCHIAUX=YQIGLEFUZMIVHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940561 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940561 SCANS=6780 41.038399 449315.65625 43.054001 103181.0625 44.012901 79659.90625 58.064899 1689702.0 68.049202 24367.960938 69.033203 142307.765625 86.059799 192651.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013940562 PEPMASS=128.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-isopropylmethacrylamide_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)C(C)=C INCHI=InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9) INCHIAUX=YQIGLEFUZMIVHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940562 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940562 SCANS=6781 41.038399 458513.6875 42.033699 36529.640625 43.0415 35384.558594 43.0541 65710.351562 44.013 127382.28125 58.064999 1104015.375 69.033302 32431.960938 86.059898 17257.279297 END IONS BEGIN IONS TITLE=CCMSLIB00013940563 PEPMASS=128.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-isopropylmethacrylamide_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)C(C)=C INCHI=InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9) INCHIAUX=YQIGLEFUZMIVHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940563 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940563 SCANS=6782 41.038399 357716.71875 42.0336 73641.757812 43.041401 57815.148438 43.054001 30904.240234 44.012901 135980.546875 52.9179 9457.389648 52.919498 5823.089844 53.013199 6193.330078 58.064899 526910.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013940564 PEPMASS=128.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-isopropylmethacrylamide_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)C(C)=C INCHI=InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9) INCHIAUX=YQIGLEFUZMIVHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940564 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940564 SCANS=6783 41.038399 256596.828125 42.033699 117874.429688 43.0415 69090.523438 43.0541 10453.379883 44.012901 148398.4375 52.9175 7049.970215 52.919102 9815.459961 53.013302 12590.330078 58.064899 231942.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013940565 PEPMASS=140.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-Vinylcaprolactam_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C=CN1CCCCCC1=O INCHI=InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 INCHIAUX=JWYVGKFDLWWQJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940565 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940565 SCANS=6784 69.069702 856643.5625 95.085403 210584.171875 96.080597 324348.78125 112.112 3844261.25 140.106995 2727038.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940566 PEPMASS=140.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-Vinylcaprolactam_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C=CN1CCCCCC1=O INCHI=InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 INCHIAUX=JWYVGKFDLWWQJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940566 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940566 SCANS=6785 41.038399 356247.875 44.049301 223513.8125 55.017601 205898.28125 55.054001 149686.234375 56.049198 282683.625 58.064899 122932.523438 67.053902 222286.125 69.069603 1399335.875 70.064796 131633.546875 79.053902 110107.148438 84.080498 238821.421875 95.048798 37272.269531 95.085197 192140.765625 96.080498 105980.039062 98.0961 172259.75 112.111801 1465623.125 140.106705 118408.726562 END IONS BEGIN IONS TITLE=CCMSLIB00013940567 PEPMASS=140.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N-Vinylcaprolactam_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C=CN1CCCCCC1=O INCHI=InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 INCHIAUX=JWYVGKFDLWWQJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940567 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940567 SCANS=6786 41.025902 53413.851562 41.038399 256794.5 42.033699 27485.029297 44.049301 101638.242188 53.013302 13395.110352 53.038399 8644.549805 55.0177 187788.4375 55.0541 41802.808594 56.049301 141122.25 58.065102 10487.419922 65.038498 8584.009766 67.0541 39660.351562 68.0494 16280.570312 69.069702 46165.050781 70.065002 19884.679688 77.038498 4907.589844 82.064903 15121.219727 84.080704 12969.179688 95.049004 10269.160156 96.080803 5279.149902 147.673492 32519.220703 147.697403 23000.740234 147.706802 19670.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013940568 PEPMASS=140.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-Vinylcaprolactam_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C=CN1CCCCCC1=O INCHI=InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 INCHIAUX=JWYVGKFDLWWQJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940568 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940568 SCANS=6787 41.038399 551902.0 42.033699 24377.740234 44.049301 216724.8125 55.0177 432593.0 55.0541 159422.59375 56.049301 373596.0 58.064999 77427.578125 67.054001 191599.890625 68.0494 23953.269531 69.069702 584135.5 70.065002 106040.921875 79.0541 57704.21875 82.064903 33016.230469 84.080597 146426.5625 95.048897 26013.130859 95.085403 35893.578125 96.080704 21348.410156 98.096298 74208.679688 112.112 205786.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013940569 PEPMASS=140.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-Vinylcaprolactam_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C=CN1CCCCCC1=O INCHI=InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 INCHIAUX=JWYVGKFDLWWQJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940569 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940569 SCANS=6788 41.038399 545047.25 41.040401 11117.209961 42.033699 22868.570312 44.049301 192243.40625 53.038399 15415.429688 55.017601 423314.84375 55.054001 109011.0625 56.049301 318226.90625 58.064899 32604.560547 65.0383 20673.890625 67.054001 98271.921875 68.049202 32633.279297 69.069603 140450.90625 70.064903 55926.660156 77.038399 15123.540039 79.053902 18367.660156 82.064796 35323.128906 84.080498 41899.121094 95.048897 24961.300781 96.080597 14244.490234 98.096199 16050.580078 112.111801 18594.529297 END IONS BEGIN IONS TITLE=CCMSLIB00013940570 PEPMASS=140.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-Vinylcaprolactam_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C=CN1CCCCCC1=O INCHI=InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 INCHIAUX=JWYVGKFDLWWQJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940570 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940570 SCANS=6789 41.025799 23846.630859 41.038399 418969.1875 42.0336 23071.720703 44.049301 157807.328125 52.919201 12033.799805 53.0383 21260.050781 55.017601 276199.84375 55.054001 51554.269531 56.049198 219917.046875 58.064999 12930.120117 65.0383 18218.910156 67.054001 41896.828125 68.049202 30942.910156 69.069603 26848.5 70.064903 29815.140625 77.038399 14293.5 82.064796 25709.699219 95.048897 20231.599609 END IONS BEGIN IONS TITLE=CCMSLIB00013940571 PEPMASS=140.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-Vinylcaprolactam_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C=CN1CCCCCC1=O INCHI=InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 INCHIAUX=JWYVGKFDLWWQJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940571 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940571 SCANS=6790 41.025799 54453.261719 41.038399 277576.96875 42.0336 26366.900391 44.049198 113509.328125 52.918999 9800.110352 53.013199 15403.0 53.038399 12964.650391 55.017601 155560.15625 55.054001 19176.330078 56.049198 136285.90625 67.054001 16231.700195 68.049202 26637.300781 70.064903 13420.169922 82.064796 14349.469727 END IONS BEGIN IONS TITLE=CCMSLIB00013940572 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,2-Dimethyl-2,3-dihydroperimidine_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)NC2=CC=CC3=CC=CC(N1)=C23 INCHI=InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3 INCHIAUX=DETLTZYXZWIXIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940572 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940572 SCANS=6791 52.917198 3358.73999 52.918098 9750.169922 52.9188 2824.580078 52.919601 4812.509766 106.064903 91341.5625 143.0728 4379.109863 158.097 1222.75 167.072906 18147.970703 181.585007 938.72998 182.096405 75032.421875 182.114502 771.190002 183.091797 3485.699951 184.095001 41505.089844 199.123001 2302901.0 200.126404 24606.310547 END IONS BEGIN IONS TITLE=CCMSLIB00013940573 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,2-Dimethyl-2,3-dihydroperimidine_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)NC2=CC=CC3=CC=CC(N1)=C23 INCHI=InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3 INCHIAUX=DETLTZYXZWIXIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940573 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940573 SCANS=6792 89.0382 18186.990234 106.064796 896090.0 115.054199 16153.790039 142.065201 9182.879883 143.072998 88082.34375 158.083694 26099.210938 158.096802 19865.330078 159.091705 21131.070312 165.069794 28434.619141 167.072998 197479.65625 181.088593 29291.259766 182.096497 321561.25 183.091797 13384.759766 184.095901 56642.050781 199.123001 806536.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013940574 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,2-Dimethyl-2,3-dihydroperimidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)NC2=CC=CC3=CC=CC(N1)=C23 INCHI=InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3 INCHIAUX=DETLTZYXZWIXIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940574 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940574 SCANS=6793 51.0228 39997.761719 63.022701 67139.5625 77.038399 87108.109375 79.054001 65446.210938 89.038399 97215.632812 95.048897 90097.4375 106.064903 620069.0625 115.0541 277763.1875 130.065094 40703.050781 139.054199 22661.039062 143.072906 91950.039062 158.083801 50326.910156 165.069794 32191.949219 166.065094 26671.529297 167.072906 77234.46875 180.080795 23856.429688 181.088593 30572.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013940575 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,2-Dimethyl-2,3-dihydroperimidine_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)NC2=CC=CC3=CC=CC(N1)=C23 INCHI=InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3 INCHIAUX=DETLTZYXZWIXIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940575 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940575 SCANS=6794 89.038399 57753.828125 106.065002 1376739.0 115.0541 129094.617188 143.072906 226893.65625 158.083801 99510.132812 159.091705 31168.330078 165.069901 76726.3125 167.072998 269940.28125 181.088593 93845.3125 182.096497 127099.53125 183.0914 33281.871094 184.096298 50526.019531 199.123199 66044.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013940576 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,2-Dimethyl-2,3-dihydroperimidine_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)NC2=CC=CC3=CC=CC(N1)=C23 INCHI=InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3 INCHIAUX=DETLTZYXZWIXIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940576 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940576 SCANS=6795 79.054001 69685.546875 89.0383 67584.601562 95.048897 32234.890625 106.064903 1222958.75 115.054001 304614.4375 143.072906 219682.796875 158.083801 129984.3125 165.069794 69699.992188 167.072906 178892.1875 180.080704 42660.46875 181.088501 81775.507812 183.090103 44057.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013940577 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,2-Dimethyl-2,3-dihydroperimidine_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)NC2=CC=CC3=CC=CC(N1)=C23 INCHI=InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3 INCHIAUX=DETLTZYXZWIXIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940577 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940577 SCANS=6796 63.022701 17494.009766 77.0383 63416.269531 79.054001 109298.390625 89.0383 68682.898438 95.048897 83789.96875 106.064903 896372.875 115.0541 436398.90625 116.061798 52001.878906 130.065002 61444.441406 131.072906 19137.169922 143.072906 128047.398438 158.083801 79124.679688 165.069794 41534.089844 166.065094 62869.328125 167.072906 82019.15625 180.080704 55228.148438 181.088593 31354.050781 183.088501 33306.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013940578 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,2-Dimethyl-2,3-dihydroperimidine_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)NC2=CC=CC3=CC=CC(N1)=C23 INCHI=InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3 INCHIAUX=DETLTZYXZWIXIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940578 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940578 SCANS=6797 63.022701 37346.261719 77.0383 109966.078125 79.054001 123110.859375 89.038399 96601.421875 95.048897 141829.015625 106.064903 559785.125 115.054199 477687.59375 116.061897 41603.929688 130.065201 88592.921875 139.054199 33536.859375 143.072998 45124.679688 158.084 25144.519531 166.065201 68894.421875 167.072998 25109.939453 180.080902 41149.609375 END IONS BEGIN IONS TITLE=CCMSLIB00013940579 PEPMASS=215.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4-Dihydroxybenzophenone; Benzoresorcinol_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H INCHIAUX=ZXDDPOHVAMWLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940579 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940579 SCANS=6798 52.917702 6005.189941 52.918201 4498.990234 52.9193 3278.280029 52.919998 5834.509766 81.069603 5226.910156 105.025703 3497.040039 105.033203 332024.5625 137.023102 1441461.5 138.026596 6284.080078 147.116394 3732.080078 215.070206 1853914.0 216.073502 22486.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013940580 PEPMASS=215.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4-Dihydroxybenzophenone; Benzoresorcinol_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H INCHIAUX=ZXDDPOHVAMWLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940580 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940580 SCANS=6799 67.0541 5453.040039 77.038399 29659.269531 81.033302 25928.359375 81.069801 7014.720215 95.048897 36237.539062 95.085297 13673.349609 105.033302 871589.9375 109.028 2841.540039 127.039497 3031.669922 137.0233 3108899.5 138.026596 19418.789062 215.070297 137292.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013940581 PEPMASS=215.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4-Dihydroxybenzophenone; Benzoresorcinol_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H INCHIAUX=ZXDDPOHVAMWLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940581 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940581 SCANS=6800 52.917801 10714.05957 53.038399 21595.869141 68.996902 13478.709961 77.038399 142638.5 81.033302 315801.90625 95.049004 204693.765625 105.033401 644657.4375 105.044899 31763.080078 109.028297 56192.589844 127.039001 51097.921875 137.0233 2560652.75 138.026703 13498.530273 END IONS BEGIN IONS TITLE=CCMSLIB00013940582 PEPMASS=215.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4-Dihydroxybenzophenone; Benzoresorcinol_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H INCHIAUX=ZXDDPOHVAMWLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940582 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940582 SCANS=6801 51.0228 15729.669922 53.038399 119899.140625 68.996902 75813.179688 77.0383 272880.8125 81.033203 964434.375 95.048897 379321.125 105.033302 270407.5 105.044502 65898.15625 109.028198 86269.796875 127.038803 86939.789062 137.023193 1270395.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940583 PEPMASS=215.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4-Dihydroxybenzophenone; Benzoresorcinol_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H INCHIAUX=ZXDDPOHVAMWLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940583 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940583 SCANS=6802 51.022701 63415.699219 52.919102 11557.530273 53.038399 269429.78125 68.996902 169106.21875 77.0383 327511.28125 81.033203 1111562.5 95.048897 436276.34375 105.033302 81619.726562 105.044502 80974.476562 109.028198 40773.671875 115.054001 30558.130859 127.038803 43309.648438 137.023193 379325.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013940584 PEPMASS=215.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4-Dihydroxybenzophenone; Benzoresorcinol_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H INCHIAUX=ZXDDPOHVAMWLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940584 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940584 SCANS=6803 51.022701 146901.25 53.038399 328736.84375 68.996902 224013.09375 77.0383 317882.28125 81.033302 742777.4375 95.048897 372136.40625 105.033302 18990.919922 105.044601 65963.929688 115.0541 39169.699219 137.0233 78148.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013940585 PEPMASS=215.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4-Dihydroxybenzophenone; Benzoresorcinol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H INCHIAUX=ZXDDPOHVAMWLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940585 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940585 SCANS=6804 50.014999 28467.619141 51.0228 179093.359375 53.038399 158610.96875 68.996902 148541.8125 77.038399 193290.953125 81.033302 547703.3125 95.049004 297271.75 105.033401 148569.0625 105.044701 50872.269531 109.028297 29556.929688 115.054298 17577.349609 127.038902 42653.089844 137.0233 729917.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013940586 PEPMASS=341.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,1'-[Methylenebis(4,1-phenylene)]bis(2-hydroxy-2-methyl-1-propanone)_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(=O)C1=CC=C(CC2=CC=C(C=C2)C(=O)C(C)(C)O)C=C1 INCHI=InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3 INCHIAUX=PCKZAVNWRLEHIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940586 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940586 SCANS=6805 119.048599 272113.15625 131.085098 46790.328125 159.0802 21359.339844 249.163498 106619.101562 277.158508 27125.240234 295.169006 678099.9375 296.172607 11489.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013940587 PEPMASS=341.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,1'-[Methylenebis(4,1-phenylene)]bis(2-hydroxy-2-methyl-1-propanone)_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(=O)C1=CC=C(CC2=CC=C(C=C2)C(=O)C(C)(C)O)C=C1 INCHI=InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3 INCHIAUX=PCKZAVNWRLEHIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940587 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940587 SCANS=6806 52.917801 9229.490234 52.918701 4874.450195 59.048901 38425.25 91.053902 27107.070312 119.048798 348426.6875 119.058899 3231.350098 131.085297 306350.0 132.092804 3516.719971 145.064606 5018.169922 159.0802 15652.30957 249.163696 567313.625 250.166794 6019.089844 277.159485 6105.27002 295.169312 213548.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013940588 PEPMASS=341.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,1'-[Methylenebis(4,1-phenylene)]bis(2-hydroxy-2-methyl-1-propanone)_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(=O)C1=CC=C(CC2=CC=C(C=C2)C(=O)C(C)(C)O)C=C1 INCHI=InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3 INCHIAUX=PCKZAVNWRLEHIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940588 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940588 SCANS=6807 52.918201 16891.109375 59.048801 168201.34375 91.053802 169615.34375 109.0644 48126.761719 119.048798 549446.3125 119.059303 35928.308594 131.085205 602946.625 132.092697 21356.939453 208.124298 20129.519531 209.0961 20693.230469 221.132507 23072.380859 249.163696 288407.625 END IONS BEGIN IONS TITLE=CCMSLIB00013940589 PEPMASS=341.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,1'-[Methylenebis(4,1-phenylene)]bis(2-hydroxy-2-methyl-1-propanone)_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(=O)C1=CC=C(CC2=CC=C(C=C2)C(=O)C(C)(C)O)C=C1 INCHI=InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3 INCHIAUX=PCKZAVNWRLEHIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940589 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940589 SCANS=6808 59.048901 296858.90625 91.054001 484314.375 109.064598 98423.046875 116.061798 26423.300781 117.069603 35322.980469 119.048897 351089.21875 119.059799 56032.398438 131.085403 417273.34375 132.093002 22591.910156 166.077499 20605.730469 208.124496 35502.398438 249.163696 23057.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013940590 PEPMASS=341.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,1'-[Methylenebis(4,1-phenylene)]bis(2-hydroxy-2-methyl-1-propanone)_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(=O)C1=CC=C(CC2=CC=C(C=C2)C(=O)C(C)(C)O)C=C1 INCHI=InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3 INCHIAUX=PCKZAVNWRLEHIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940590 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940590 SCANS=6809 43.0177 13325.049805 52.9189 17605.439453 59.049 307889.03125 65.038399 50680.71875 90.046204 37716.511719 91.0541 717901.125 103.0541 12628.990234 105.069702 13934.679688 109.064697 79959.59375 115.054199 28900.689453 116.061897 43760.25 117.069801 48828.441406 119.049103 119993.070312 119.060097 48137.390625 129.069794 14183.400391 131.085495 164977.9375 165.070099 37792.320312 166.077805 20083.880859 178.077896 12998.099609 179.085495 11581.910156 180.093399 20035.740234 208.124603 13497.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013940591 PEPMASS=341.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,1'-[Methylenebis(4,1-phenylene)]bis(2-hydroxy-2-methyl-1-propanone)_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(=O)C1=CC=C(CC2=CC=C(C=C2)C(=O)C(C)(C)O)C=C1 INCHI=InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3 INCHIAUX=PCKZAVNWRLEHIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940591 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940591 SCANS=6810 59.048901 260839.34375 65.0383 120829.796875 89.038399 22486.529297 90.046204 56251.96875 91.054001 699192.1875 109.064598 36288.300781 115.0541 45929.699219 116.061897 49909.019531 117.069702 44635.859375 119.049004 24464.800781 131.085403 45863.210938 165.069794 54051.769531 178.077698 20500.439453 END IONS BEGIN IONS TITLE=CCMSLIB00013940592 PEPMASS=341.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,1'-[Methylenebis(4,1-phenylene)]bis(2-hydroxy-2-methyl-1-propanone)_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(=O)C1=CC=C(CC2=CC=C(C=C2)C(=O)C(C)(C)O)C=C1 INCHI=InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3 INCHIAUX=PCKZAVNWRLEHIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940592 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940592 SCANS=6811 59.048801 185609.125 65.0382 93306.046875 89.038101 23194.960938 90.045898 21296.289062 91.053802 422830.65625 109.0644 51039.25 115.053902 38378.148438 116.0616 24746.580078 117.069504 23903.730469 119.048698 227109.90625 119.059601 27086.230469 131.085205 268980.71875 147.6698 25833.580078 147.679092 27351.359375 147.700806 29137.519531 147.710693 15665.459961 165.069504 44869.109375 178.077103 23385.710938 208.124496 20173.240234 249.163696 216997.640625 295.169098 15177.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013940593 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Nitroaniline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 INCHIAUX=TYMLOMAKGOJONV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940593 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940593 SCANS=6812 52.9175 4730.529785 52.918201 5829.100098 52.919201 3652.080078 52.919701 1973.540039 65.038498 13539.049805 92.043297 2066.27002 92.0494 130520.132812 93.057098 31709.320312 110.059898 24480.769531 120.055603 4346.439941 121.039703 38515.910156 121.713799 4775.5 122.047401 8945853.0 122.382401 6961.120117 123.050903 2086.360107 125.038902 3799.27002 139.050201 3204056.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940594 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Nitroaniline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 INCHIAUX=TYMLOMAKGOJONV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940594 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940594 SCANS=6813 65.038399 164102.6875 92.049202 2589113.0 110.059799 253481.34375 122.047203 8727607.0 139.050003 139246.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013940595 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4-Nitroaniline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 INCHIAUX=TYMLOMAKGOJONV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940595 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940595 SCANS=6814 50.0149 21889.359375 52.018002 24387.269531 55.0177 23860.429688 62.014999 21383.109375 63.022701 36129.519531 65.038399 2033865.375 66.033699 21366.330078 92.049301 1102219.375 110.059898 245713.703125 122.047401 74977.289062 147.677994 16797.289062 147.696793 15930.990234 147.704605 15925.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013940596 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Nitroaniline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 INCHIAUX=TYMLOMAKGOJONV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940596 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940596 SCANS=6815 65.038399 1455999.75 80.0494 12330.820312 92.049301 5811775.5 93.044601 22048.669922 93.057198 24128.390625 110.059898 895818.3125 120.055603 52303.019531 122.047401 2258142.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940597 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Nitroaniline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 INCHIAUX=TYMLOMAKGOJONV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940597 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940597 SCANS=6816 65.0383 3907655.0 66.0336 38170.738281 92.049301 3374186.0 110.059799 522279.78125 122.047302 238042.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013940598 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Nitroaniline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 INCHIAUX=TYMLOMAKGOJONV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940598 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940598 SCANS=6817 41.038502 24625.349609 43.017799 10349.620117 52.917 2431.360107 52.917801 2303.72998 52.918999 8483.019531 55.0177 3939.780029 55.0541 1878.689941 56.049301 20340.550781 63.0228 9524.830078 64.017998 2051.139893 64.9095 2209.330078 65.038399 4352290.5 65.042297 14917.719727 65.044197 2787.280029 66.0336 64507.441406 80.049301 15909.179688 83.049103 12752.740234 90.0336 9183.55957 91.041603 2474.800049 92.049301 982709.4375 93.057404 1978.27002 110.0522 3599.949951 110.059898 132625.625 122.047501 16078.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013940599 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Nitroaniline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(C=C1)[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 INCHIAUX=TYMLOMAKGOJONV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940599 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940599 SCANS=6818 41.038399 24149.0 52.018002 7489.950195 52.918701 5712.589844 55.0177 17595.960938 56.049301 16988.699219 63.022701 18400.150391 64.018097 8471.889648 65.0383 2878547.25 65.042297 6496.839844 66.0336 60180.359375 80.049301 10336.070312 90.0336 6049.47998 92.049202 198602.09375 110.059799 20622.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013940600 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Aminophenyl sulfone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N INCHI=InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2 INCHIAUX=LJGHYPLBDBRCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940600 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940600 SCANS=6819 52.917 2145.639893 52.9179 6706.689941 52.918598 5850.740234 52.919399 7330.25 65.038498 9803.070312 92.043297 1599.369995 92.049301 215819.125 93.056999 563652.9375 108.044296 375738.15625 109.051903 15849.830078 110.059799 207511.40625 110.0681 1297.670044 120.055603 6343.819824 154.676697 749.210022 156.011307 1368170.25 185.106995 2437.830078 249.039795 1197.709961 249.069199 733704.75 249.092499 1376.199951 END IONS BEGIN IONS TITLE=CCMSLIB00013940601 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Aminophenyl sulfone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N INCHI=InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2 INCHIAUX=LJGHYPLBDBRCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940601 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940601 SCANS=6820 52.917801 2350.540039 52.918499 4037.830078 52.9193 3270.370117 65.0383 65040.140625 66.046303 1080.839966 80.049301 5851.990234 92.043602 928.609985 92.049202 1085762.75 93.051102 1628.660034 93.057098 810638.125 93.063904 761.929993 108.044197 1168537.625 108.067902 740.799988 109.048203 651.419983 109.0522 5786.879883 110.052299 936.169983 110.059898 223952.90625 120.055496 11174.320312 140.016693 2658.01001 154.677597 749.469971 156.011307 643163.5 167.072906 2263.389893 168.080902 6597.310059 249.069595 30376.439453 END IONS BEGIN IONS TITLE=CCMSLIB00013940602 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Aminophenyl sulfone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N INCHI=InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2 INCHIAUX=LJGHYPLBDBRCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940602 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940602 SCANS=6821 52.9179 10778.370117 65.0383 262411.9375 66.046204 8979.320312 80.049202 46824.691406 92.049202 1313495.75 93.057098 888926.75 108.044098 1156434.625 110.059799 263214.375 120.055397 10487.709961 156.0112 58127.269531 167.072906 11275.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013940603 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Aminophenyl sulfone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N INCHI=InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2 INCHIAUX=LJGHYPLBDBRCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940603 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940603 SCANS=6822 52.917599 11637.490234 65.038399 659081.5 66.046204 43232.539062 76.030502 28355.300781 80.049301 181231.8125 92.049301 912471.3125 93.057098 835710.5625 108.044197 756647.9375 110.059898 166278.546875 167.0728 12543.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013940604 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Aminophenyl sulfone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N INCHI=InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2 INCHIAUX=LJGHYPLBDBRCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940604 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940604 SCANS=6823 53.038399 17609.939453 65.0383 922649.625 66.046097 105878.296875 76.030403 52004.671875 80.049202 329193.0 92.049202 446095.375 93.056999 671445.8125 108.044197 380904.3125 110.059799 63049.191406 END IONS BEGIN IONS TITLE=CCMSLIB00013940605 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=3-Aminophenyl sulfone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N INCHI=InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2 INCHIAUX=LJGHYPLBDBRCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940605 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940605 SCANS=6824 53.038399 43510.089844 65.038399 932905.6875 66.046204 166990.640625 76.030502 66365.5625 80.049202 382110.9375 92.049301 209043.609375 93.057098 442452.875 108.044197 148861.40625 110.059898 16223.780273 END IONS BEGIN IONS TITLE=CCMSLIB00013940606 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3-Aminophenyl sulfone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N INCHI=InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2 INCHIAUX=LJGHYPLBDBRCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940606 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940606 SCANS=6825 50.0149 15999.679688 53.038502 40967.058594 65.038399 609541.125 66.046204 96047.8125 76.030502 42701.761719 80.049301 233444.484375 92.0494 532401.0625 93.057198 543331.1875 108.044296 446564.1875 110.059998 131339.40625 147.666306 11081.080078 147.675507 25654.210938 147.697296 25859.740234 147.707306 20035.240234 END IONS BEGIN IONS TITLE=CCMSLIB00013940607 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="m-(2,3-epoxypropoxy)-N,N-bis(2,3-epoxypropyl)aniline_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC(=CC=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=VAGOJLCWTUPBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940607 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940607 SCANS=6826 146.059998 103682.859375 148.075699 72687.953125 158.096497 56035.351562 160.075699 84820.0 162.0914 54221.089844 172.075699 107563.59375 174.0914 122006.601562 176.070602 107352.6875 178.086304 121030.15625 184.075897 43208.878906 186.0914 95804.117188 190.086304 81627.929688 192.101898 257397.234375 202.086304 127763.03125 203.093994 63118.78125 204.102005 360687.5625 216.102097 123370.859375 218.117706 129708.40625 220.096802 79168.601562 221.104507 92900.609375 222.112595 63218.421875 230.117706 145415.8125 234.112701 492960.40625 248.128403 195401.390625 260.128387 228933.8125 278.138885 783710.75 END IONS BEGIN IONS TITLE=CCMSLIB00013940608 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="m-(2,3-epoxypropoxy)-N,N-bis(2,3-epoxypropyl)aniline_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC(=CC=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=VAGOJLCWTUPBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940608 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940608 SCANS=6827 57.033401 42064.628906 91.054199 60950.289062 103.054199 70914.25 117.057297 53856.441406 118.065201 88671.890625 120.044403 32673.380859 120.080803 33532.910156 122.060097 31124.179688 129.057404 30849.310547 130.065201 132622.828125 131.072998 45855.449219 132.080902 58505.558594 133.052307 47208.140625 134.060104 72370.320312 136.075806 67909.828125 143.073105 67054.007812 144.080902 96169.757812 145.052307 54277.820312 146.060104 255469.03125 146.096497 33459.691406 147.067902 40615.761719 148.075806 143955.734375 156.080902 59737.558594 158.060104 50976.441406 158.096497 60900.660156 159.067993 49432.089844 160.075806 188086.65625 162.091507 83011.320312 164.070694 39796.328125 171.067902 33466.058594 172.075897 189107.8125 173.083603 68510.6875 174.091507 165970.21875 176.070801 448164.03125 178.086395 98788.0 184.075806 56367.53125 185.083603 34524.179688 186.091507 95489.78125 190.086395 96370.296875 191.094193 38246.191406 192.102005 365645.78125 198.091507 42632.351562 202.086395 190954.25 203.094193 37989.75 204.102097 427414.625 216.102203 87315.671875 218.117905 50104.511719 220.097198 34875.238281 221.104797 52126.570312 230.117905 57582.121094 234.112793 106051.40625 248.128601 47632.410156 260.128387 35861.910156 278.109802 32340.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013940609 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="m-(2,3-epoxypropoxy)-N,N-bis(2,3-epoxypropyl)aniline_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC(=CC=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=VAGOJLCWTUPBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940609 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940609 SCANS=6828 57.033401 54966.609375 77.038399 63703.308594 79.0541 40382.390625 91.0541 215736.703125 93.069801 30746.519531 95.049004 81515.078125 103.0541 239832.46875 104.0494 35998.550781 105.069801 39410.371094 106.065002 33485.03125 107.049103 46702.878906 115.0541 45177.53125 117.057198 128937.710938 117.069801 28039.890625 118.065102 158851.453125 120.044296 87389.828125 120.080704 46565.53125 122.059998 64955.761719 129.057297 52936.648438 129.069702 29072.119141 130.065094 191831.84375 131.049194 33328.140625 131.072906 63462.539062 132.044495 34768.089844 132.080704 85288.492188 133.0522 83261.71875 134.059998 137478.625 135.067795 57868.441406 136.075699 148645.703125 137.059692 27862.580078 143.072998 94283.890625 144.080795 144638.875 145.0522 43694.25 145.088593 33846.609375 146.059998 304175.375 146.096405 27043.060547 147.067703 44023.5 148.075699 138015.1875 156.080795 54749.078125 158.060104 54063.28125 158.096405 31838.550781 159.067993 66130.539062 160.075699 195359.71875 162.0914 53309.300781 164.070602 69000.742188 170.060196 30640.509766 172.075806 161304.796875 173.083603 39785.171875 174.0914 108621.03125 176.070694 315253.25 178.086304 60192.421875 184.075806 39360.519531 185.083603 25954.900391 186.0914 51208.628906 190.086304 36636.25 192.102005 163082.015625 202.086395 132566.75 204.102097 100830.671875 278.109497 27423.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013940610 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="m-(2,3-epoxypropoxy)-N,N-bis(2,3-epoxypropyl)aniline_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC(=CC=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=VAGOJLCWTUPBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940610 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940610 SCANS=6829 57.033298 50316.488281 65.038399 55239.710938 77.038399 134200.03125 79.054001 62811.488281 91.054001 328571.8125 95.048897 175354.875 103.054001 294196.625 104.049301 56338.921875 105.069702 40543.179688 106.065002 58045.269531 107.049004 86553.578125 107.0728 41005.199219 115.0541 76869.390625 117.057198 200088.96875 117.069603 34514.699219 118.065002 191761.5 120.044296 123068.703125 120.080597 44259.210938 122.059898 82878.710938 128.061905 30775.570312 129.057297 55259.691406 130.065094 210376.8125 131.049103 40471.578125 131.072906 66259.460938 132.044403 33168.128906 132.080704 89569.070312 133.0522 99268.8125 134.059998 165368.21875 135.067795 49711.769531 136.075699 167756.53125 142.065094 33629.148438 143.072906 92099.28125 144.080704 157728.359375 145.0522 31573.070312 146.059998 293238.40625 148.075699 82940.898438 154.065094 32569.859375 156.080795 48279.480469 158.060104 40082.339844 159.067902 64532.699219 160.075699 132504.984375 164.070801 30011.259766 170.059998 31915.519531 172.075699 105077.78125 174.0914 41296.371094 176.070694 76150.921875 178.086304 36352.390625 202.086395 54249.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013940611 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="m-(2,3-epoxypropoxy)-N,N-bis(2,3-epoxypropyl)aniline_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC(=CC=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=VAGOJLCWTUPBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940611 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940611 SCANS=6830 57.033401 33797.351562 65.038399 109672.460938 77.038399 167183.453125 79.0541 69089.546875 80.049301 27230.759766 91.0541 311635.3125 92.0494 31118.609375 93.057198 29477.839844 94.041199 33134.941406 95.049004 213490.484375 103.0541 189280.03125 104.0494 71766.148438 105.044701 34642.980469 105.057297 33340.46875 105.069801 32140.429688 106.065102 73098.992188 107.049103 103032.359375 107.072899 37057.269531 111.043999 35385.378906 115.054199 104952.640625 116.0494 28691.669922 117.057297 231202.296875 117.069702 28036.400391 118.065102 190407.421875 120.044403 106627.109375 120.080803 26547.330078 122.059998 88587.0625 124.031197 36579.679688 128.062103 32812.121094 129.057297 42175.289062 130.065201 201922.734375 131.049194 32651.960938 131.072998 44618.070312 132.080795 57717.480469 133.052307 82313.1875 134.060104 119855.328125 136.075699 89006.859375 142.065201 37492.96875 143.072998 73759.9375 144.080795 105746.8125 146.060104 223825.703125 148.075806 33149.601562 154.065201 34806.941406 156.080795 30488.820312 159.067993 39895.398438 160.075806 57649.171875 172.075897 52816.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013940612 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="m-(2,3-epoxypropoxy)-N,N-bis(2,3-epoxypropyl)aniline_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC(=CC=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=VAGOJLCWTUPBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940612 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940612 SCANS=6831 51.0228 44735.089844 57.033298 19234.960938 65.0383 169372.40625 66.046204 28972.609375 75.022697 16700.789062 77.0383 193198.0 78.046204 32180.679688 79.054001 70711.0 80.049202 35456.140625 89.0383 48731.558594 90.046204 42000.460938 91.054001 282667.4375 92.049202 42979.53125 93.033302 20914.0 93.057098 35268.761719 94.0411 49085.03125 95.048897 249640.609375 96.044197 23426.630859 102.046204 24499.869141 103.054001 131233.1875 104.049301 89953.28125 105.044502 42184.148438 105.057098 37741.179688 105.069702 21865.080078 106.064903 66681.601562 107.048897 95370.4375 107.0728 19254.560547 111.0439 37912.261719 115.0541 124349.46875 116.049301 31290.619141 117.057098 253624.5625 117.069099 17935.839844 118.064903 167373.203125 120.044197 70751.976562 121.052002 20658.25 122.059799 76452.726562 124.0308 26316.650391 128.049393 22428.759766 128.061905 31277.529297 129.057205 30617.320312 130.065002 180964.65625 131.048996 27366.279297 131.0728 34234.820312 132.080704 31508.539062 133.052094 57652.570312 134.059906 70768.96875 136.075607 33408.398438 142.065094 36521.101562 143.072906 59225.441406 144.080704 62805.539062 146.059906 149623.34375 154.065002 34503.890625 156.080795 20347.519531 159.067902 18994.189453 160.075607 23029.039062 170.060104 14757.240234 172.075806 21124.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013940613 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="m-(2,3-epoxypropoxy)-N,N-bis(2,3-epoxypropyl)aniline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C(OC1=CC(=CC=C1)N(CC1CO1)CC1CO1)C1CO1 INCHI=InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=VAGOJLCWTUPBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940613 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940613 SCANS=6832 51.022701 55554.511719 65.0383 136129.21875 77.0383 170571.953125 79.054001 59822.140625 80.049202 29427.070312 89.038399 58187.179688 90.046204 35866.121094 91.054001 268851.71875 92.049202 28814.800781 94.0411 40395.640625 95.048897 196901.6875 103.054001 176542.5625 104.049301 65371.679688 105.044601 32163.839844 106.064903 46744.648438 107.048897 65807.648438 115.054001 94854.226562 117.057098 209434.5625 118.064903 150924.359375 120.044197 77405.28125 122.059799 66414.367188 129.057205 39294.179688 130.065002 185550.78125 131.049103 30149.330078 131.0728 45167.550781 132.080597 52568.359375 133.052094 72311.460938 134.059906 101604.8125 135.067703 29029.099609 136.075607 92098.960938 142.065094 31663.990234 143.072906 71267.601562 144.080704 102742.226562 146.059906 234584.71875 148.075607 62932.71875 154.065094 32491.099609 156.080704 35629.46875 158.059998 35405.910156 159.067902 48826.320312 160.075607 105031.859375 164.070297 30779.480469 172.075607 92614.820312 174.091293 44358.890625 176.070496 115726.859375 192.101898 58159.839844 202.086304 62656.949219 204.101898 29933.919922 END IONS BEGIN IONS TITLE=CCMSLIB00013940614 PEPMASS=263.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4,6-Tri-tert-butylphenol_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 INCHIAUX=PFEFOYRSMXVNEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940614 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940614 SCANS=6833 52.917702 5307.060059 52.919102 9439.700195 52.919498 5137.830078 57.069698 9192.679688 67.0541 8849.240234 81.069603 39872.828125 95.085297 43794.789062 109.100899 43471.679688 119.085503 13474.230469 121.101196 21397.359375 123.1166 22281.949219 133.100998 17266.390625 135.117004 15864.629883 147.116699 14039.69043 149.132202 21383.679688 161.132095 17381.560547 163.148102 9900.429688 165.163406 7576.850098 175.147995 17157.009766 245.226593 92858.710938 263.237091 147339.125 END IONS BEGIN IONS TITLE=CCMSLIB00013940615 PEPMASS=263.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4,6-Tri-tert-butylphenol_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 INCHIAUX=PFEFOYRSMXVNEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940615 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940615 SCANS=6834 52.917099 6954.919922 52.919601 8730.349609 55.054298 9830.830078 57.069599 15479.0 67.0541 44975.171875 69.069801 8468.780273 79.054001 11099.820312 81.069702 68218.039062 83.085602 8101.049805 91.0541 15997.780273 93.069702 25956.410156 95.085503 79023.539062 105.069901 15710.379883 107.085403 22498.789062 109.101196 54701.210938 119.085602 22708.380859 121.101097 23181.220703 123.116798 19783.980469 133.101303 30358.230469 135.116699 12032.339844 147.116592 17707.199219 149.132202 14198.049805 161.132599 18525.279297 163.148895 6053.810059 175.147995 6439.680176 189.164001 5215.120117 245.227005 18555.099609 END IONS BEGIN IONS TITLE=CCMSLIB00013940616 PEPMASS=263.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4,6-Tri-tert-butylphenol_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 INCHIAUX=PFEFOYRSMXVNEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940616 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940616 SCANS=6835 41.038502 4127.25 43.054199 4366.450195 52.917099 6980.330078 52.9188 15065.169922 52.9198 4721.109863 55.0541 17704.240234 57.069801 14052.730469 67.0541 75357.359375 69.069801 19100.349609 79.0541 29828.400391 81.069702 83526.273438 83.085197 3329.01001 91.054001 25039.820312 93.069801 34890.289062 95.085297 83178.75 97.064499 9810.400391 105.069702 25590.810547 107.085403 21369.279297 109.100998 33717.78125 119.085403 28545.900391 121.100899 15837.179688 133.101303 10588.469727 135.116806 3710.540039 147.116501 7043.279785 END IONS BEGIN IONS TITLE=CCMSLIB00013940617 PEPMASS=263.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4,6-Tri-tert-butylphenol_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 INCHIAUX=PFEFOYRSMXVNEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940617 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940617 SCANS=6836 41.038502 11881.780273 52.917702 4533.970215 52.9188 15867.370117 55.0541 27486.470703 57.069698 6220.02002 65.0383 5154.370117 67.0541 85000.90625 79.0541 45362.929688 81.069702 74623.78125 91.054199 51183.519531 93.069801 35314.871094 95.085403 53082.769531 105.069901 30939.449219 107.085403 12235.360352 109.100899 14591.30957 119.085602 15938.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013940618 PEPMASS=263.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4,6-Tri-tert-butylphenol_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 INCHIAUX=PFEFOYRSMXVNEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940618 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940618 SCANS=6837 41.038502 14167.139648 52.917801 8785.589844 52.918701 11444.759766 55.054199 34454.359375 57.069599 4509.279785 65.038498 3722.72998 67.054199 82057.40625 77.038696 7833.310059 79.054199 48745.199219 81.069901 58284.351562 91.054199 52833.101562 93.069801 18738.070312 95.049202 16084.360352 95.085503 22669.769531 105.069901 23291.109375 END IONS BEGIN IONS TITLE=CCMSLIB00013940619 PEPMASS=263.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4,6-Tri-tert-butylphenol_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 INCHIAUX=PFEFOYRSMXVNEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940619 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940619 SCANS=6838 41.038399 16830.410156 52.9179 17857.820312 52.9198 8523.820312 53.038502 5844.790039 55.054001 31094.369141 65.038399 13840.30957 67.053902 69392.046875 77.0383 15207.610352 79.053902 41636.648438 81.069603 37532.800781 91.053902 50453.300781 93.069603 6898.870117 95.048897 19670.480469 95.085197 10065.040039 105.069603 16335.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013940620 PEPMASS=263.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2,4,6-Tri-tert-butylphenol_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 INCHIAUX=PFEFOYRSMXVNEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940620 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940620 SCANS=6839 55.0541 17133.769531 65.0383 7948.910156 67.054001 58639.269531 69.069801 3689.659912 77.0383 10427.55957 79.0541 39598.421875 81.069702 49648.5 91.054001 36756.289062 93.069901 17115.369141 95.049301 12948.040039 95.085297 33475.070312 105.07 17576.369141 107.085403 7135.5 109.101402 7127.25 147.660904 6144.799805 147.666504 4645.379883 147.671494 20712.470703 147.678299 12255.889648 147.694305 17183.720703 147.697906 6448.609863 147.7034 22554.730469 147.712906 7669.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013940621 PEPMASS=370.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solvent Yellow 124_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC1=CC=CC=C1 INCHI=InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 INCHIAUX=BATVZJPOLFSGTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940621 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940621 SCANS=6840 52.916801 3729.189941 52.917198 8721.259766 52.917801 4080.719971 52.918301 8624.709961 52.918598 5555.819824 52.918999 3209.149902 52.919399 2948.709961 52.9198 8731.089844 57.069698 45636.480469 95.048897 130163.382812 96.995903 2967.870117 105.044601 43796.351562 130.032806 3170.459961 132.080704 13668.730469 147.104202 74434.453125 154.660095 3248.320068 154.662994 5270.459961 252.149506 596061.1875 270.160095 173006.796875 296.175598 63171.648438 370.248901 1328475.75 371.252289 17797.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013940622 PEPMASS=370.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solvent Yellow 124_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC1=CC=CC=C1 INCHI=InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 INCHIAUX=BATVZJPOLFSGTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940622 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940622 SCANS=6841 45.033401 34097.769531 57.069698 143776.5625 77.038399 597148.5 95.049004 692799.5 105.044601 187978.5625 132.080704 452475.0625 134.096298 123971.929688 146.096497 33092.910156 147.104202 731959.4375 160.099503 70283.210938 177.102295 19332.660156 210.102707 19497.199219 239.141403 54436.25 252.149597 990994.75 270.160187 449159.71875 296.175903 25728.929688 370.249298 160301.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013940623 PEPMASS=370.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solvent Yellow 124_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC1=CC=CC=C1 INCHI=InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 INCHIAUX=BATVZJPOLFSGTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940623 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940623 SCANS=6842 45.033401 56620.21875 57.069801 177152.84375 77.038399 877585.5 95.049004 1132061.0 105.044601 242284.78125 120.080704 31843.830078 132.080704 667060.8125 134.096405 533445.1875 145.076004 62251.390625 147.091797 46055.289062 147.104202 388390.46875 160.099503 63548.589844 178.110107 38091.191406 210.102707 306205.28125 239.141693 121906.179688 252.149597 149284.796875 270.160187 675822.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940624 PEPMASS=370.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solvent Yellow 124_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC1=CC=CC=C1 INCHI=InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 INCHIAUX=BATVZJPOLFSGTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940624 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940624 SCANS=6843 45.033401 47510.339844 51.0228 72311.578125 57.069698 127847.546875 77.038399 1161296.5 95.049004 1499846.375 104.0494 22740.050781 105.044601 297211.375 106.065002 108133.242188 118.065002 38885.730469 119.060303 36266.308594 119.0728 40947.378906 120.080704 98893.898438 132.080704 402936.4375 133.088394 39713.859375 134.096405 850256.8125 136.075607 68753.328125 145.076004 87541.140625 147.091507 166506.546875 147.104294 205257.171875 178.109894 50377.449219 210.102707 567397.125 239.1418 64117.058594 270.160309 148611.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013940625 PEPMASS=370.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solvent Yellow 124_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC1=CC=CC=C1 INCHI=InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 INCHIAUX=BATVZJPOLFSGTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940625 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940625 SCANS=6844 51.022701 142873.71875 57.069599 79310.179688 77.0383 1234444.375 95.048897 1582357.0 104.049301 66653.109375 105.044502 318014.8125 106.064903 293702.71875 118.064903 55024.871094 119.060204 91871.390625 119.072701 51495.269531 120.080597 95179.25 132.080597 248480.765625 134.096298 688819.375 145.075897 69186.210938 147.091507 202788.015625 147.104294 85651.34375 210.102707 408053.4375 END IONS BEGIN IONS TITLE=CCMSLIB00013940626 PEPMASS=370.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Solvent Yellow 124_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC1=CC=CC=C1 INCHI=InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 INCHIAUX=BATVZJPOLFSGTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940626 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940626 SCANS=6845 50.0149 41484.828125 51.022701 257537.625 57.069599 48203.941406 77.0383 1269624.375 79.053902 54181.390625 91.054001 52488.578125 92.049202 79955.34375 95.048897 1563711.0 104.049202 82802.773438 105.044502 322071.53125 105.057098 78981.09375 106.064903 447943.3125 117.057098 62405.820312 118.064903 69812.890625 119.060204 130002.132812 120.080597 48761.828125 132.080597 138313.015625 134.096298 356376.40625 145.075897 41460.578125 147.091507 124844.898438 210.102707 129884.148438 END IONS BEGIN IONS TITLE=CCMSLIB00013940627 PEPMASS=370.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Solvent Yellow 124_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC1=CC=CC=C1 INCHI=InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 INCHIAUX=BATVZJPOLFSGTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940627 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940627 SCANS=6846 57.069801 69249.929688 77.038498 1093805.75 95.049004 1375496.375 105.044701 314022.0625 106.065102 242938.515625 119.060402 67198.71875 132.080795 368611.875 134.096405 503177.40625 147.091599 110043.601562 147.104294 208357.0 210.102707 481311.28125 239.141693 108013.007812 252.149704 159225.0625 270.160309 675250.375 END IONS BEGIN IONS TITLE=CCMSLIB00013940628 PEPMASS=453.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(4-isopropylphenyl) phosphate (IPPP)_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C INCHI=InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 INCHIAUX=ANVREEJNGJMLOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940628 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940628 SCANS=6847 52.917 4523.709961 52.9174 9508.490234 52.918598 4026.169922 52.919498 8451.94043 52.919998 5335.950195 89.059502 11873.360352 133.085907 16708.089844 154.662399 4087.169922 239.149094 77562.773438 240.152496 22163.390625 369.123993 2784.340088 411.172913 25101.929688 453.219391 33042.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013940629 PEPMASS=453.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(4-isopropylphenyl) phosphate (IPPP)_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C INCHI=InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 INCHIAUX=ANVREEJNGJMLOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940629 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940629 SCANS=6848 45.033298 28891.109375 52.9175 10762.5 52.9184 1507.099976 52.919102 1682.390015 52.9198 5169.779785 89.059502 59590.570312 90.062897 2313.080078 133.085693 39304.949219 134.089706 2489.22998 154.676605 3904.570068 239.149506 5833.439941 327.078186 22557.759766 369.125397 46396.609375 411.172394 17119.759766 END IONS BEGIN IONS TITLE=CCMSLIB00013940630 PEPMASS=453.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(4-isopropylphenyl) phosphate (IPPP)_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C INCHI=InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 INCHIAUX=ANVREEJNGJMLOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940630 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940630 SCANS=6849 45.033298 49757.75 52.916901 3690.419922 52.917999 9150.629883 52.919102 7326.02002 52.919498 7195.100098 52.9202 2616.820068 89.059402 42168.921875 91.053902 14980.639648 133.0858 7471.850098 153.069504 3162.810059 154.662598 2191.72998 233.036301 3490.780029 327.078491 108110.710938 369.125397 7812.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013940631 PEPMASS=453.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(4-isopropylphenyl) phosphate (IPPP)_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C INCHI=InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 INCHIAUX=ANVREEJNGJMLOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940631 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940631 SCANS=6850 41.038399 4485.740234 45.033401 52052.53125 52.9175 11753.240234 52.918701 11392.589844 52.919701 6555.339844 52.920502 1735.609985 77.038399 8625.740234 89.059601 18402.910156 91.0541 58275.289062 95.049004 18891.589844 105.069801 2663.409912 133.101303 3626.98999 152.061996 22762.439453 153.069901 70141.992188 154.677902 3328.75 171.080704 7278.160156 215.026001 6303.0 228.093796 8105.529785 229.102005 6405.189941 233.036301 47925.921875 251.046707 22017.109375 327.078796 50706.210938 END IONS BEGIN IONS TITLE=CCMSLIB00013940632 PEPMASS=453.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(4-isopropylphenyl) phosphate (IPPP)_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C INCHI=InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 INCHIAUX=ANVREEJNGJMLOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940632 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940632 SCANS=6851 41.038502 2909.580078 45.033298 51780.648438 51.022701 2072.360107 52.917198 9717.490234 52.917999 3360.01001 52.9193 14641.160156 52.920101 1931.069946 65.0383 3720.449951 77.0383 39168.609375 89.059402 3707.080078 91.054001 97266.140625 95.048897 58882.378906 105.044601 5548.72998 105.07 2610.02002 152.061905 80662.570312 153.069702 78234.78125 154.676804 3484.330078 168.0569 15389.719727 169.064606 4016.600098 175.014404 1794.140015 215.025604 14962.070312 228.093597 9166.160156 233.036499 40205.5 251.047104 21772.949219 END IONS BEGIN IONS TITLE=CCMSLIB00013940633 PEPMASS=453.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(4-isopropylphenyl) phosphate (IPPP)_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C INCHI=InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 INCHIAUX=ANVREEJNGJMLOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940633 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940633 SCANS=6852 45.033298 41922.871094 51.0228 7959.120117 52.9175 9208.69043 52.9184 10387.830078 52.919498 7223.22998 65.038399 15969.259766 77.038399 51788.988281 91.054001 112324.78125 95.048897 72843.289062 105.044701 6946.839844 105.069702 5411.810059 152.061996 103345.0 153.069702 33338.21875 154.662201 3445.629883 168.0569 29339.919922 169.064896 3763.330078 215.025299 6195.27002 233.036499 11145.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013940634 PEPMASS=453.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tris(4-isopropylphenyl) phosphate (IPPP)_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C INCHI=InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 INCHIAUX=ANVREEJNGJMLOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940634 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940634 SCANS=6853 77.0382 35731.128906 89.059402 18811.269531 91.053902 74424.78125 95.048798 33251.628906 147.674301 12612.459961 147.695602 21614.119141 147.705795 17002.410156 152.061798 82557.117188 153.069504 47192.160156 168.0569 25116.189453 215.025497 13411.540039 228.093002 16459.390625 233.036102 63336.351562 251.046707 37808.121094 327.078308 325047.875 328.080902 13055.110352 369.125 114577.570312 411.171997 14966.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013940635 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Nitroaniline_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=CC=C1[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 INCHIAUX=DPJCXCZTLWNFOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940635 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940635 SCANS=6854 52.917599 9031.299805 52.919399 7336.459961 65.038597 12478.200195 92.049301 130791.359375 93.057098 24757.029297 110.059799 22334.849609 121.039497 36678.148438 121.7136 5817.189941 122.047302 8568557.0 122.382202 4017.76001 139.050095 3053251.75 139.060394 4481.609863 END IONS BEGIN IONS TITLE=CCMSLIB00013940636 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Nitroaniline_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=CC=C1[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 INCHIAUX=DPJCXCZTLWNFOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940636 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940636 SCANS=6855 65.038399 163524.265625 92.049301 2441569.0 110.059898 266637.78125 122.047302 8294350.0 139.050095 127338.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013940637 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-Nitroaniline_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=CC=C1[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 INCHIAUX=DPJCXCZTLWNFOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940637 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940637 SCANS=6856 41.038399 8615.509766 50.0149 19805.800781 51.0228 10257.69043 52.018002 22759.939453 53.001999 8975.080078 55.017601 25034.630859 62.0149 19743.460938 63.022701 32643.179688 65.0383 1926490.875 66.0336 21146.669922 74.0149 11776.519531 92.049202 1042104.0 110.059799 231464.53125 122.047302 70652.820312 147.665695 9685.849609 147.677704 20674.710938 147.697693 16797.439453 147.706802 14153.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013940638 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Nitroaniline_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=CC=C1[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 INCHIAUX=DPJCXCZTLWNFOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940638 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940638 SCANS=6857 52.917801 1896.27002 52.918999 12719.0 65.038399 1353122.25 66.033699 7702.459961 80.0494 8843.089844 91.8311 4708.839844 92.040001 6892.149902 92.043297 8164.569824 92.049301 5465895.0 92.268303 2973.419922 93.044502 24363.410156 93.057098 22202.720703 109.052101 3767.080078 110.059898 845471.875 120.055496 49494.71875 121.039703 8340.240234 122.047401 2171052.75 END IONS BEGIN IONS TITLE=CCMSLIB00013940639 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Nitroaniline_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=CC=C1[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 INCHIAUX=DPJCXCZTLWNFOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940639 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940639 SCANS=6858 41.038502 12928.05957 43.0177 7018.97998 52.918201 10302.30957 56.049301 9749.759766 65.0383 3703558.75 65.042297 18159.140625 66.033501 34300.621094 80.049202 16185.990234 83.049004 9702.25 90.0336 5852.27002 92.049202 3190677.5 93.044502 13397.950195 93.057198 10249.480469 110.059799 503780.5625 120.055397 12120.929688 122.047203 225672.75 END IONS BEGIN IONS TITLE=CCMSLIB00013940640 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Nitroaniline_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=CC=C1[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 INCHIAUX=DPJCXCZTLWNFOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940640 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940640 SCANS=6859 41.038502 25711.939453 43.0177 5781.919922 52.9188 13867.719727 55.0177 4198.100098 56.049301 17219.259766 63.022701 10145.209961 65.038399 4076458.25 65.042297 16244.120117 65.044296 4736.299805 66.0336 58494.859375 80.049202 14986.589844 83.049004 6445.569824 90.033699 10476.959961 92.049301 911548.125 110.059898 123026.898438 122.047302 13662.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013940641 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Nitroaniline_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=CC=C1[N+]([O-])=O INCHI=InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 INCHIAUX=DPJCXCZTLWNFOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940641 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940641 SCANS=6860 41.038399 23404.25 51.0228 6895.859863 52.018101 6943.299805 52.918098 5611.089844 52.9193 8192.219727 55.0177 14507.230469 56.049301 15284.589844 63.022701 18299.289062 64.018097 12280.719727 65.0383 2726173.75 65.044296 8361.730469 66.0336 59278.171875 80.049301 7543.689941 90.0336 7194.049805 92.049301 187709.703125 110.059898 21805.029297 END IONS BEGIN IONS TITLE=CCMSLIB00013940642 PEPMASS=213.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Phenylazo-m-phenylendiamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1 INCHI=InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2 INCHIAUX=IWRVPXDHSLTIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940642 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940642 SCANS=6861 52.917801 4272.419922 52.918301 6222.790039 52.9188 4975.899902 52.9193 3135.100098 53.038399 2751.179932 77.038498 32483.380859 80.0495 1619.829956 93.057297 19582.619141 94.041199 7112.689941 94.052696 21013.75 95.042801 1490.560059 95.048798 1156752.5 96.052399 3779.840088 105.037201 2870.550049 105.044502 302963.5625 107.060097 57371.800781 108.068001 107641.617188 109.076202 1207.01001 120.056198 14157.040039 121.054199 1082.829956 121.063202 464709.9375 122.071098 17152.830078 135.066299 1562.680054 141.070206 4843.799805 167.072403 1064.660034 168.080704 27546.849609 196.086807 57622.289062 197.094498 32332.960938 211.0979 1896.920044 212.105194 5648.72998 212.343704 2531.919922 213.113495 9156364.0 213.888702 2854.97998 214.116394 112600.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013940643 PEPMASS=213.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Phenylazo-m-phenylendiamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1 INCHI=InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2 INCHIAUX=IWRVPXDHSLTIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940643 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940643 SCANS=6862 77.0383 1907276.75 93.057098 249229.046875 94.052299 470982.59375 95.048897 2662114.25 105.044601 549975.5 107.060204 310449.90625 108.068001 532701.0625 120.055496 215236.234375 121.063301 3973186.25 122.0709 138529.484375 168.080704 48682.449219 196.086899 239057.09375 197.094604 110676.960938 213.113495 1550650.75 END IONS BEGIN IONS TITLE=CCMSLIB00013940644 PEPMASS=213.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Phenylazo-m-phenylendiamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1 INCHI=InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2 INCHIAUX=IWRVPXDHSLTIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940644 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940644 SCANS=6863 51.0228 89142.679688 67.041397 51053.769531 77.0383 1521256.25 80.049202 124589.570312 81.057098 22906.089844 92.049301 54612.441406 93.044502 27026.490234 93.057098 627070.4375 94.052299 1751681.875 94.0634 35462.621094 95.048897 2091899.375 95.060204 215213.453125 104.036697 153221.90625 105.044601 565810.3125 107.060204 240397.84375 108.068001 498592.40625 120.055496 1374406.75 121.063301 3727738.75 122.047302 25652.660156 122.070999 147989.921875 141.069794 24644.660156 167.072998 27627.910156 169.075897 25560.320312 196.087006 162462.890625 197.094604 41535.820312 213.113602 51885.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013940645 PEPMASS=213.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Phenylazo-m-phenylendiamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1 INCHI=InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2 INCHIAUX=IWRVPXDHSLTIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940645 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940645 SCANS=6864 51.0228 215749.84375 65.038498 48074.890625 67.041496 278981.875 77.025902 124455.789062 77.038399 1129681.625 80.049301 205999.03125 81.057198 83850.609375 92.0494 65434.859375 93.044701 135566.703125 93.057198 839617.3125 94.052399 2215771.5 95.049004 1402871.75 95.060204 475397.0 104.036797 369116.5 105.044701 679314.8125 107.060303 118172.4375 108.0681 336132.75 120.055603 2494499.25 121.0634 1282039.125 122.071198 63324.75 196.087204 93796.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013940646 PEPMASS=213.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Phenylazo-m-phenylendiamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1 INCHI=InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2 INCHIAUX=IWRVPXDHSLTIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940646 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940646 SCANS=6865 51.022701 420171.375 65.038399 98978.65625 66.046204 105147.242188 67.041397 672197.1875 77.025803 329781.875 77.038399 801688.875 80.049301 270342.09375 81.057098 116190.320312 93.044601 361778.71875 93.057098 815133.625 94.052299 1612624.25 95.048897 864427.6875 95.060204 598650.4375 104.036697 344494.1875 105.044601 665631.625 108.068001 158587.40625 120.055496 2430080.0 121.063202 274801.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013940647 PEPMASS=213.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=4-Phenylazo-m-phenylendiamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=CC=C(N=NC2=CC=CC=C2)C(N)=C1 INCHI=InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2 INCHIAUX=IWRVPXDHSLTIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940647 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940647 SCANS=6866 41.025799 83109.21875 42.0336 68064.90625 50.0149 110002.226562 51.022701 633975.1875 52.018002 51935.0 53.038399 53353.910156 54.0336 48655.488281 65.0383 138661.8125 66.0336 59419.660156 66.046204 191814.390625 67.041397 929255.9375 68.049202 37157.488281 69.044502 55516.660156 76.017899 92469.28125 77.025703 426054.15625 77.0383 520306.75 78.0336 118583.210938 79.028801 162638.875 80.049202 290729.625 81.056999 90115.34375 92.049301 90135.117188 93.044502 561545.0 93.057098 630336.125 94.052299 825646.1875 95.048897 482595.28125 95.060097 535632.5 96.044098 44172.269531 103.0289 47613.78125 104.036697 174913.90625 105.044502 512669.25 107.060204 47881.980469 108.068001 57262.921875 111.055099 43886.03125 120.055397 1629888.0 121.039398 61847.390625 121.063103 44932.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013940648 PEPMASS=213.113 CHARGE=1 MSLEVEL=2 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276752.875 93.057098 525539.625 94.052299 1105999.125 95.048897 945649.0 95.060097 363108.25 104.036697 170739.375 105.044502 468446.0625 107.060097 78384.140625 108.068001 173197.953125 120.055397 1441110.75 121.063202 826960.1875 196.086807 53085.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013940649 PEPMASS=253.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4-Epoxycyclohexylmethyl_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OCC1CCC2OC2C1)C1CCC2OC2C1 INCHI=InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2 INCHIAUX=YXALYBMHAYZKAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940649 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940649 SCANS=6868 52.9175 12737.360352 52.919701 8992.179688 67.0541 31705.980469 69.069901 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USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940652 SCANS=6871 41.038399 12187.410156 43.0177 7226.549805 52.918098 18190.310547 52.9189 4193.439941 53.038399 9810.370117 55.0177 22128.859375 55.054001 25316.75 67.053902 51154.449219 69.069702 17683.009766 77.0383 77242.257812 79.053902 180392.6875 81.069603 130613.351562 91.053902 108055.140625 93.069603 81702.210938 95.048798 101106.117188 97.064598 12006.040039 105.044502 14285.009766 END IONS BEGIN IONS TITLE=CCMSLIB00013940653 PEPMASS=253.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4-Epoxycyclohexylmethyl_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OCC1CCC2OC2C1)C1CCC2OC2C1 INCHI=InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2 INCHIAUX=YXALYBMHAYZKAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940653 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940653 SCANS=6872 41.038502 18399.490234 43.0177 6627.22998 51.0228 13652.830078 52.917999 11947.860352 52.919201 6743.970215 53.038399 17867.130859 55.0177 15993.580078 55.054001 25606.089844 65.038399 7322.439941 67.054001 38167.96875 77.038399 94194.429688 79.054001 142572.59375 81.069702 62725.140625 91.0541 94460.117188 93.069603 26458.669922 95.048897 127442.65625 105.044701 18981.039062 END IONS BEGIN IONS TITLE=CCMSLIB00013940654 PEPMASS=253.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4-Epoxycyclohexylmethyl_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OCC1CCC2OC2C1)C1CCC2OC2C1 INCHI=InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2 INCHIAUX=YXALYBMHAYZKAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940654 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940654 SCANS=6873 41.038399 22406.849609 51.022701 29498.490234 52.916801 3603.77002 52.917801 4335.850098 52.918598 4010.389893 52.919399 11234.889648 53.0383 24324.630859 55.017601 13122.200195 55.054001 18261.679688 65.038399 14769.679688 67.053902 27557.470703 77.0382 99321.78125 79.053902 96871.757812 81.069504 29495.410156 91.053902 67578.476562 95.048798 123501.773438 105.044403 21914.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013940655 PEPMASS=253.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="3,4-Epoxycyclohexylmethyl_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(OCC1CCC2OC2C1)C1CCC2OC2C1 INCHI=InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2 INCHIAUX=YXALYBMHAYZKAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940655 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940655 SCANS=6874 51.022701 33433.871094 53.038399 12697.599609 55.017799 12401.530273 55.0541 14791.900391 65.038498 8007.080078 67.054001 33545.328125 69.069801 7116.0 77.038399 63562.050781 79.054001 122409.15625 81.069702 78746.742188 91.0541 72601.429688 93.069702 54363.46875 95.048897 91707.15625 105.044601 17046.990234 147.666199 13215.05957 147.675797 21540.449219 147.696594 24319.640625 147.706497 22237.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013940656 PEPMASS=351.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sudan Blue II_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC1=CC=C(NCCCC)C2=C1C(=O)C1=C(C=CC=C1)C2=O INCHI=InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3 INCHIAUX=OCQDPIXQTSYZJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940656 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940656 SCANS=6875 52.917 6530.859863 52.917999 11745.400391 52.9188 8992.389648 52.919701 9135.669922 251.082306 17655.75 294.136688 314250.71875 295.143097 15077.44043 308.148499 7679.589844 333.19751 4157.029785 351.207001 1230577.625 352.210602 17917.330078 END IONS BEGIN IONS TITLE=CCMSLIB00013940657 PEPMASS=351.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sudan Blue II_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC1=CC=C(NCCCC)C2=C1C(=O)C1=C(C=CC=C1)C2=O INCHI=InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3 INCHIAUX=OCQDPIXQTSYZJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940657 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940657 SCANS=6876 52.916599 2129.070068 52.917099 1585.939941 52.917702 2965.830078 52.918598 3095.840088 52.918999 1429.140015 52.919399 4212.100098 52.919998 2259.949951 70.065102 1473.180054 154.677307 2376.580078 209.059601 1613.589966 224.070206 1630.150024 225.078003 30241.689453 235.086105 1586.699951 238.074295 4228.089844 247.0858 2226.179932 249.0793 1399.300049 251.081299 569756.75 252.086594 7836.629883 264.137085 1930.280029 265.109009 10005.240234 276.125305 5260.919922 277.104492 2610.48999 277.133911 9164.75 278.115509 1878.790039 282.145813 4292.819824 293.127808 3822.330078 294.1362 1115993.75 295.142395 45651.058594 307.143799 8807.259766 308.147095 57543.101562 333.196014 14279.730469 351.206299 91815.101562 END IONS BEGIN IONS TITLE=CCMSLIB00013940658 PEPMASS=351.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sudan Blue II_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC1=CC=C(NCCCC)C2=C1C(=O)C1=C(C=CC=C1)C2=O INCHI=InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3 INCHIAUX=OCQDPIXQTSYZJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940658 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940658 SCANS=6877 223.086502 41670.609375 225.078094 63683.261719 251.081497 1995942.5 252.086594 35045.988281 294.136414 171660.40625 308.147491 30289.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013940659 PEPMASS=351.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sudan Blue II_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC1=CC=C(NCCCC)C2=C1C(=O)C1=C(C=CC=C1)C2=O INCHI=InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3 INCHIAUX=OCQDPIXQTSYZJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940659 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940659 SCANS=6878 196.076096 53431.78125 223.063293 77076.023438 223.087097 619948.75 224.070908 44411.261719 251.082199 1776983.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940660 PEPMASS=351.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sudan Blue II_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC1=CC=C(NCCCC)C2=C1C(=O)C1=C(C=CC=C1)C2=O INCHI=InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3 INCHIAUX=OCQDPIXQTSYZJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940660 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940660 SCANS=6879 145.064606 72087.28125 183.067703 67079.25 195.091507 63908.738281 196.0755 414448.90625 206.059799 70591.953125 223.062698 263712.9375 223.086395 1182566.375 224.070099 89720.203125 234.078903 37975.578125 251.081299 629787.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940661 PEPMASS=351.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Sudan Blue II_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC1=CC=C(NCCCC)C2=C1C(=O)C1=C(C=CC=C1)C2=O INCHI=InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3 INCHIAUX=OCQDPIXQTSYZJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940661 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940661 SCANS=6880 79.028801 71753.648438 117.069801 77944.367188 141.069794 111457.382812 145.064697 145484.75 167.072906 189410.3125 168.080704 79298.851562 169.064697 64359.339844 178.065002 101254.210938 183.067902 109249.5 195.067902 138150.15625 195.091599 122538.5 196.075699 748060.125 206.060104 128796.523438 223.062698 295116.78125 223.086807 595100.9375 224.070404 64198.53125 251.081696 96690.421875 END IONS BEGIN IONS TITLE=CCMSLIB00013940662 PEPMASS=351.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Sudan Blue II_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNC1=CC=C(NCCCC)C2=C1C(=O)C1=C(C=CC=C1)C2=O INCHI=InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3 INCHIAUX=OCQDPIXQTSYZJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940662 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940662 SCANS=6881 141.069794 175603.671875 151.054199 89215.539062 167.072906 338901.21875 169.064697 85780.242188 178.064896 87637.59375 195.067795 143195.03125 196.075607 374548.4375 223.062698 219150.296875 223.086502 893109.5 251.081406 2503197.25 294.1362 229759.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013940663 PEPMASS=272.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4'-Chloro-2',5'-dimethoxyacetoacetanilide_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(NC(=O)CC(C)=O)=C(OC)C=C1Cl INCHI=InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16) INCHIAUX=MOUVJGIRLPZEES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940663 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940663 SCANS=6882 43.0177 33219.441406 59.048901 18345.480469 85.028198 34333.25 173.023804 37872.910156 188.047195 1577631.125 212.047302 38250.578125 214.026505 58259.699219 254.058197 129428.367188 272.068787 107732.992188 END IONS BEGIN IONS TITLE=CCMSLIB00013940664 PEPMASS=272.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4'-Chloro-2',5'-dimethoxyacetoacetanilide_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(NC(=O)CC(C)=O)=C(OC)C=C1Cl INCHI=InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16) INCHIAUX=MOUVJGIRLPZEES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940664 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940664 SCANS=6883 43.0177 153797.6875 85.028198 47290.328125 173.023804 430340.625 188.047195 992831.6875 212.047302 107272.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013940665 PEPMASS=272.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4'-Chloro-2',5'-dimethoxyacetoacetanilide_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(NC(=O)CC(C)=O)=C(OC)C=C1Cl INCHI=InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16) INCHIAUX=MOUVJGIRLPZEES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940665 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940665 SCANS=6884 43.0177 210455.296875 59.048901 15985.610352 85.028198 33505.289062 123.067802 26844.570312 130.005295 26418.660156 153.0784 18545.279297 158.000397 41180.03125 172.0159 23167.050781 173.023895 1015775.1875 188.047302 223023.875 197.024094 20827.519531 199.003006 20159.470703 212.047699 23286.660156 END IONS BEGIN IONS TITLE=CCMSLIB00013940666 PEPMASS=272.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4'-Chloro-2',5'-dimethoxyacetoacetanilide_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(NC(=O)CC(C)=O)=C(OC)C=C1Cl INCHI=InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16) INCHIAUX=MOUVJGIRLPZEES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940666 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940666 SCANS=6885 43.0177 240822.34375 59.048901 11910.030273 85.028297 20122.779297 123.067703 25547.910156 130.005295 276556.40625 138.054794 27878.179688 158.000305 197421.75 172.0159 21349.810547 173.023804 735999.6875 183.979401 21472.730469 188.047195 14527.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013940667 PEPMASS=272.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4'-Chloro-2',5'-dimethoxyacetoacetanilide_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(NC(=O)CC(C)=O)=C(OC)C=C1Cl INCHI=InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16) INCHIAUX=MOUVJGIRLPZEES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940667 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940667 SCANS=6886 43.0177 265422.46875 130.005295 732829.6875 138.054901 27484.449219 155.984406 24473.289062 158.000305 197052.46875 173.023804 254412.828125 183.979797 20587.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013940668 PEPMASS=272.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4'-Chloro-2',5'-dimethoxyacetoacetanilide_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(NC(=O)CC(C)=O)=C(OC)C=C1Cl INCHI=InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16) INCHIAUX=MOUVJGIRLPZEES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940668 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940668 SCANS=6887 43.017601 247660.984375 52.918301 14488.240234 67.041397 8624.540039 74.999298 8229.290039 80.049202 7974.410156 93.056999 9114.339844 94.064796 12757.290039 102.010201 25508.910156 110.059799 13968.219727 112.978699 13260.860352 128.997498 9667.929688 130.005203 899758.375 138.054794 14235.049805 155.984406 21412.580078 158.000198 75355.140625 173.023697 42631.699219 END IONS BEGIN IONS TITLE=CCMSLIB00013940669 PEPMASS=272.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="4'-Chloro-2',5'-dimethoxyacetoacetanilide_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC(NC(=O)CC(C)=O)=C(OC)C=C1Cl INCHI=InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16) INCHIAUX=MOUVJGIRLPZEES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940669 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940669 SCANS=6888 66.033501 10679.459961 67.041397 18361.140625 74.999397 18651.109375 84.983597 11877.55957 102.010201 17232.919922 123.067703 14458.19043 130.005295 450529.34375 138.054794 17993.390625 155.984695 15497.410156 158.000305 114917.3125 172.0159 17028.279297 173.023895 594823.625 183.979706 14985.240234 188.047302 64197.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013940670 PEPMASS=428.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tris(1,3-dichloro-2-propyl)phosphate (TDCPP)_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl INCHI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 INCHIAUX=ASLWPAWFJZFCKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940670 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940670 SCANS=6889 52.917198 7381.390137 52.918301 11180.389648 52.9198 11517.849609 74.999397 25902.310547 98.984001 518320.5625 116.994598 15429.400391 172.977005 5824.930176 208.953293 398607.25 318.922485 94037.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013940671 PEPMASS=428.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tris(1,3-dichloro-2-propyl)phosphate (TDCPP)_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl INCHI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 INCHIAUX=ASLWPAWFJZFCKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940671 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940671 SCANS=6890 52.917301 4238.609863 52.918701 5528.25 52.919701 3275.879883 74.9953 3547.610107 74.999298 106789.546875 98.983902 1658355.75 136.999603 8501.660156 154.677094 4649.580078 208.953201 121899.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013940672 PEPMASS=428.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tris(1,3-dichloro-2-propyl)phosphate (TDCPP)_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl INCHI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 INCHIAUX=ASLWPAWFJZFCKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940672 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940672 SCANS=6891 52.9179 11634.44043 52.918598 8653.599609 52.919701 6026.370117 74.999298 183166.15625 98.983902 1844849.625 END IONS BEGIN IONS TITLE=CCMSLIB00013940673 PEPMASS=428.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tris(1,3-dichloro-2-propyl)phosphate (TDCPP)_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl INCHI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 INCHIAUX=ASLWPAWFJZFCKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940673 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940673 SCANS=6892 48.984001 9286.469727 52.916901 6552.569824 52.917702 3774.820068 52.919201 16686.859375 74.999496 211994.234375 98.9842 1617338.875 END IONS BEGIN IONS TITLE=CCMSLIB00013940674 PEPMASS=428.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tris(1,3-dichloro-2-propyl)phosphate (TDCPP)_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl INCHI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 INCHIAUX=ASLWPAWFJZFCKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940674 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940674 SCANS=6893 48.983799 21616.980469 52.9174 5194.220215 52.9189 21752.609375 52.919998 4711.899902 74.999298 223994.703125 80.973396 8624.980469 98.983902 1517609.75 END IONS BEGIN IONS TITLE=CCMSLIB00013940675 PEPMASS=428.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tris(1,3-dichloro-2-propyl)phosphate (TDCPP)_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl INCHI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 INCHIAUX=ASLWPAWFJZFCKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940675 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940675 SCANS=6894 48.9837 39783.0 52.918301 11664.30957 52.919102 10719.450195 74.999298 184874.3125 80.973396 19220.910156 98.983902 1376451.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940676 PEPMASS=428.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tris(1,3-dichloro-2-propyl)phosphate (TDCPP)_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl INCHI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 INCHIAUX=ASLWPAWFJZFCKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940676 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940676 SCANS=6895 74.999496 174453.34375 80.973602 26920.699219 98.9842 1617872.5 147.662704 16517.099609 147.672607 23138.849609 147.680099 11653.620117 147.695496 15301.070312 147.703705 24864.890625 147.712097 6966.100098 208.953094 11565.69043 END IONS BEGIN IONS TITLE=CCMSLIB00013940677 PEPMASS=220.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-phenyl-1-naphthylamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1 INCHI=InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H INCHIAUX=XQVWYOYUZDUNRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940677 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940677 SCANS=6896 52.917301 2920.080078 52.9179 5519.97998 52.9188 5781.52002 52.919601 4623.339844 90.976303 12532.339844 92.049103 112678.828125 115.054398 9073.429688 128.061798 34063.46875 142.064804 79190.46875 143.073196 23344.529297 205.088593 22008.089844 219.103897 3103.5 220.112 3519684.75 221.115295 62114.378906 END IONS BEGIN IONS TITLE=CCMSLIB00013940678 PEPMASS=220.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-phenyl-1-naphthylamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1 INCHI=InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H INCHIAUX=XQVWYOYUZDUNRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940678 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940678 SCANS=6897 52.917099 3779.070068 52.917801 2731.330078 52.919201 5025.879883 65.0383 47898.921875 92.049202 1264780.75 93.052101 3434.949951 93.057602 7856.899902 115.054001 222719.296875 117.069901 5457.0 128.061905 471971.4375 142.065002 461212.78125 142.078003 2070.469971 143.0728 274394.3125 178.077301 7021.970215 179.086105 2078.709961 193.101196 11312.839844 203.085495 39214.730469 204.080795 21705.039062 205.088593 120293.421875 218.096497 24543.830078 219.103195 40591.96875 220.112106 1106789.625 221.115402 16013.549805 END IONS BEGIN IONS TITLE=CCMSLIB00013940679 PEPMASS=220.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-phenyl-1-naphthylamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1 INCHI=InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H INCHIAUX=XQVWYOYUZDUNRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940679 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940679 SCANS=6898 65.0383 261862.4375 92.049202 1402348.0 93.057098 65514.691406 115.054001 690138.1875 128.061905 880329.0 142.065002 216213.546875 143.0728 746029.0 202.077606 30024.320312 203.085602 34403.148438 204.080902 63323.71875 205.088501 44284.019531 218.095703 31034.589844 219.103394 51465.539062 220.112 91853.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013940680 PEPMASS=220.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-phenyl-1-naphthylamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1 INCHI=InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H INCHIAUX=XQVWYOYUZDUNRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940680 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940680 SCANS=6899 65.038399 566713.0625 92.049301 692418.625 93.057198 127430.71875 115.054199 848647.0625 116.061897 72439.960938 127.054298 19258.669922 128.061996 931984.375 142.065094 39353.261719 143.072998 957813.0 178.077698 14794.19043 202.077896 47284.828125 204.080994 56463.949219 218.095795 39737.929688 219.103806 19768.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940681 PEPMASS=220.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A 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SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=N-phenyl-1-naphthylamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N(C1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1 INCHI=InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H INCHIAUX=XQVWYOYUZDUNRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940682 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940682 SCANS=6901 65.038399 580733.0625 66.046204 35416.171875 77.038399 29087.669922 78.046303 44254.589844 89.038498 48836.898438 91.0541 32561.939453 92.0494 77881.953125 93.057198 135518.09375 95.049004 34770.570312 102.046303 111412.070312 115.054199 1177276.25 116.061996 316143.53125 117.057198 30169.119141 126.046402 35952.929688 127.054199 65481.53125 128.062103 577561.75 142.065201 60053.28125 143.072998 394803.15625 145.064697 26220.359375 202.077896 21655.849609 204.0811 17886.009766 217.088394 25537.800781 END IONS BEGIN IONS 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END IONS BEGIN IONS TITLE=CCMSLIB00013940686 PEPMASS=279.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dibutyl phthalate_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC INCHI=InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 INCHIAUX=DOIRQSBPFJWKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940686 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940686 SCANS=6905 41.038399 56929.859375 52.9175 4943.649902 52.918701 8941.629883 52.919399 4559.540039 57.069698 438657.375 65.038498 61446.898438 93.033302 44798.78125 111.0439 19116.039062 121.028297 364175.34375 121.039299 52367.371094 149.0233 4551249.5 149.474792 3520.699951 150.026596 12936.639648 201.046097 7294.77002 219.057297 6142.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013940687 PEPMASS=279.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dibutyl phthalate_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC INCHI=InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 INCHIAUX=DOIRQSBPFJWKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940687 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940687 SCANS=6906 41.038399 62994.558594 43.054199 2391.669922 52.917099 2726.590088 52.917599 4909.609863 52.9188 8929.759766 52.919498 6028.700195 52.9202 2519.169922 57.069698 275316.875 57.073002 3473.629883 65.034897 1702.849976 65.038399 352570.90625 65.042503 2142.620117 93.033401 248038.515625 95.049004 3841.860107 111.043999 136460.015625 111.052498 1698.099976 121.028397 1151796.125 121.039398 258068.578125 149.023407 2766369.75 150.026993 5203.620117 173.0522 1868.670044 201.047302 1737.410034 219.056305 3925.679932 END IONS BEGIN IONS TITLE=CCMSLIB00013940688 PEPMASS=279.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dibutyl phthalate_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC INCHI=InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 INCHIAUX=DOIRQSBPFJWKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940688 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940688 SCANS=6907 41.038502 56392.871094 43.0541 2181.850098 52.916599 1225.209961 52.9175 7416.819824 52.9188 12363.120117 52.9198 4033.219971 53.0023 1086.670044 57.069801 136373.765625 65.038399 1062565.125 77.038399 4032.76001 93.033401 402472.4375 93.039703 1441.930054 95.049103 10568.030273 111.035797 2073.810059 111.043999 280055.8125 121.028397 1024339.375 121.039497 403794.53125 149.023499 940339.3125 150.026703 1449.040039 END IONS BEGIN IONS TITLE=CCMSLIB00013940689 PEPMASS=279.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Dibutyl phthalate_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC INCHI=InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 INCHIAUX=DOIRQSBPFJWKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940689 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940689 SCANS=6908 41.038399 48205.308594 57.069698 56539.53125 65.038399 1622905.625 93.033302 277911.46875 111.043999 239018.375 121.028297 430484.625 121.039497 257157.953125 149.0233 199979.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013940690 PEPMASS=279.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Dibutyl phthalate_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC INCHI=InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 INCHIAUX=DOIRQSBPFJWKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940690 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940690 SCANS=6909 51.023102 2235.719971 53.002102 7223.339844 57.069698 151253.453125 65.038399 746528.875 65.042297 2672.469971 77.038399 2625.27002 93.033302 168392.875 95.048897 6662.77002 111.035698 2828.600098 111.043999 129918.046875 121.028297 512510.875 121.039398 183814.921875 147.663605 10929.120117 147.667999 3742.459961 147.672806 20828.570312 147.678696 9897.080078 147.695206 22245.640625 147.700302 7475.220215 147.704803 19470.140625 147.712204 10372.540039 149.0233 2002416.25 150.026794 6202.600098 219.057205 7675.97998 END IONS BEGIN IONS TITLE=CCMSLIB00013940691 PEPMASS=182.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Diethylamino-6-methyl-4-pyrimidinone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(=O)C=C(C)N1 INCHI=InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13) INCHIAUX=NQCPECCCWDWTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940691 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940691 SCANS=6910 74.096298 25000.490234 84.044296 184626.796875 99.091599 87637.78125 108.044098 757915.5625 109.039597 48991.339844 126.066101 50989.851562 137.070908 78447.679688 140.070297 159096.84375 154.097397 1342377.125 180.113205 21925.529297 182.080994 260805.5625 182.128693 6238550.0 183.131699 48520.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013940692 PEPMASS=182.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Diethylamino-6-methyl-4-pyrimidinone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(=O)C=C(C)N1 INCHI=InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13) INCHIAUX=NQCPECCCWDWTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940692 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940692 SCANS=6911 40.756699 219.509995 41.026199 190.899994 42.031898 250.300003 42.033798 11425.639648 43.0177 21235.949219 43.029099 35289.328125 43.031101 813.130005 44.013199 252.839996 44.0495 3311.639893 46.065102 2896.330078 47.286598 205.649994 52.916302 930.02002 52.917099 191.690002 52.917702 1184.329956 52.918701 3179.959961 52.9202 424.279999 52.920799 249.179993 59.0005 246.479996 59.361698 247.210007 67.017899 675.349976 67.029099 1782.25 68.013199 3270.550049 69.008301 14947.959961 69.012199 219.320007 70.065002 3271.100098 71.060303 112404.210938 71.064201 316.190002 72.080704 1916.800049 74.096397 80735.0625 80.049202 50854.058594 80.053802 268.779999 81.033203 785.359985 83.060204 573.650024 83.853104 736.359985 84.0392 829.440002 84.044296 796803.125 84.050003 227.119995 84.236603 832.109985 85.0476 2303.060059 94.065102 11712.30957 95.048798 1390.050049 95.060303 5566.700195 96.044197 1116.920044 97.039703 5849.959961 99.091599 401966.5 100.0951 672.450012 101.493599 276.950012 105.033699 626.400024 108.044197 957070.875 108.055496 11525.700195 109.028297 12221.240234 109.039597 283886.125 109.047302 9760.120117 109.076103 653.890015 110.047401 4332.129883 110.060097 2506.75 111.055298 1222.150024 111.091301 288.98999 112.075699 44306.011719 112.084702 275.01001 122.059799 4579.609863 123.044098 1140.839966 125.047096 4940.689941 125.058403 22121.560547 125.068901 573.340027 126.0662 245767.65625 136.087006 9726.849609 136.672104 188.389999 137.059601 511.910004 137.070999 390211.3125 137.082001 370.279999 138.066299 17068.419922 138.075897 389.029999 139.073898 296.839996 140.070404 70467.179688 152.082001 19815.970703 153.089798 7186.080078 153.622696 2014.530029 154.097595 1717254.25 154.5746 2316.459961 155.100693 9257.099609 164.070404 4492.569824 164.118301 15694.169922 166.097504 7619.490234 167.104004 209.470001 180.113205 32595.75 180.1315 435.160004 181.519196 1675.73999 182.080994 10297.290039 182.128906 1198863.875 182.145905 303.839996 182.741898 1330.150024 183.131805 8440.509766 END IONS BEGIN IONS TITLE=CCMSLIB00013940693 PEPMASS=182.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-Diethylamino-6-methyl-4-pyrimidinone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(=O)C=C(C)N1 INCHI=InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13) INCHIAUX=NQCPECCCWDWTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940693 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940693 SCANS=6912 42.0336 132141.046875 43.017601 44886.898438 43.0289 545837.25 43.030998 19664.019531 44.012901 16223.519531 44.049301 17379.230469 53.038399 63686.539062 54.0336 25509.570312 55.0289 15634.120117 67.017601 46647.941406 67.028801 22736.609375 68.012901 58288.449219 69.008102 232512.578125 71.060097 100912.3125 74.096199 11022.219727 80.049202 254611.875 84.044098 340286.9375 94.064903 10983.530273 97.063202 9335.679688 99.0914 33911.089844 108.044098 119543.367188 109.039398 172372.390625 110.047302 11789.55957 126.066101 19316.279297 137.070801 26508.779297 138.066101 13188.610352 147.665695 16436.390625 147.675598 27350.949219 147.697296 28170.460938 147.707199 17744.589844 154.097397 12790.990234 END IONS BEGIN IONS TITLE=CCMSLIB00013940694 PEPMASS=182.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Diethylamino-6-methyl-4-pyrimidinone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(=O)C=C(C)N1 INCHI=InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13) INCHIAUX=NQCPECCCWDWTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940694 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940694 SCANS=6913 42.033699 51556.820312 43.0177 34888.308594 43.028999 200066.796875 68.013 25617.580078 69.008202 93801.75 71.060204 332044.84375 74.096298 76757.859375 80.049202 194481.6875 84.044197 1204121.625 94.065002 29647.130859 99.091499 406981.5 108.044098 789374.4375 108.055397 30750.339844 109.039497 606183.25 110.047302 22988.269531 112.0756 31146.230469 125.058296 39951.621094 126.066101 244122.03125 137.070908 393374.78125 138.066101 40025.769531 152.081802 27790.990234 154.097397 581226.625 182.128799 114795.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013940695 PEPMASS=182.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Diethylamino-6-methyl-4-pyrimidinone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(=O)C=C(C)N1 INCHI=InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13) INCHIAUX=NQCPECCCWDWTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940695 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940695 SCANS=6914 42.0336 113150.070312 43.017601 46995.230469 43.0289 427603.5625 43.030998 17316.330078 44.049301 19189.359375 53.038399 20130.119141 67.017601 34738.980469 67.028801 29401.099609 68.012802 63529.710938 69.008102 245004.359375 71.060097 319784.5625 74.0961 41415.621094 80.049202 399611.5625 84.044098 970884.1875 94.064903 30500.75 97.063202 21880.650391 99.0914 156404.515625 108.044098 447312.625 108.055298 19706.490234 109.039398 542520.3125 110.047203 34694.140625 125.058296 23690.060547 126.066101 88534.28125 137.070801 129159.84375 138.066101 42579.710938 154.097504 80911.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013940696 PEPMASS=182.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Diethylamino-6-methyl-4-pyrimidinone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(=O)C=C(C)N1 INCHI=InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13) INCHIAUX=NQCPECCCWDWTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940696 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940696 SCANS=6915 42.033699 164867.0 43.017601 54985.128906 43.0289 590636.3125 43.030998 21588.390625 44.012901 14253.219727 44.049301 21985.890625 52.918301 11704.549805 53.038399 55814.078125 54.0336 22265.880859 67.017601 64039.839844 67.028801 34694.949219 68.012901 87727.242188 69.008102 347201.28125 71.060097 167204.0625 74.096199 15220.379883 80.049202 492154.6875 82.052299 17401.300781 84.044098 564870.875 94.064903 19232.699219 96.044098 18408.220703 96.055397 13739.009766 97.063202 20392.919922 99.0914 35746.789062 108.044098 182837.0625 109.039398 275792.375 110.047203 21759.740234 126.066101 19024.769531 137.070801 22151.660156 138.065994 22448.630859 END IONS BEGIN IONS TITLE=CCMSLIB00013940697 PEPMASS=182.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Diethylamino-6-methyl-4-pyrimidinone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)C1=NC(=O)C=C(C)N1 INCHI=InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13) INCHIAUX=NQCPECCCWDWTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940697 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940697 SCANS=6916 40.018002 2553.659912 41.025902 684.179993 41.038399 7166.140137 42.009899 2012.709961 42.021099 1043.97998 42.0336 174054.21875 42.035702 2962.939941 43.017601 57050.46875 43.0289 639220.25 43.030998 23979.259766 43.099201 282.209991 44.012901 17497.410156 44.0322 269.179993 44.049301 21938.730469 44.051498 262.559998 46.064899 3002.22998 51.0228 1740.819946 52.030399 368.269989 52.917 1333.869995 52.917801 11735.410156 52.918999 5266.609863 52.9198 1067.089966 53.013199 2833.27002 53.036098 1206.469971 53.038399 100914.96875 53.0411 295.609985 54.0336 38457.390625 55.017601 5955.549805 55.0289 11318.799805 55.041401 7659.160156 56.049198 7585.560059 58.064899 1359.569946 65.038597 372.230011 66.0336 3323.050049 67.017601 78196.179688 67.028801 30413.570312 67.032898 735.030029 68.012901 83134.84375 68.049301 1049.01001 69.008102 341279.78125 69.012398 434.880005 69.033302 1079.670044 69.044502 9787.009766 70.028503 317.100006 71.060097 62618.628906 74.096199 5065.990234 80.049202 423579.0625 80.054497 2310.47998 81.033096 1560.23999 81.044502 4192.370117 81.052498 630.799988 82.052299 11924.919922 83.036301 9367.950195 84.044098 270018.0625 84.049797 480.809998 85.047203 426.630005 94.064903 10044.549805 95.023903 4107.649902 95.048798 2424.050049 95.060303 393.269989 96.044098 12781.450195 96.055397 17120.869141 97.063202 10130.089844 99.0914 5688.439941 108.044098 58291.609375 108.051697 270.559998 108.055298 1092.949951 109.039398 102390.859375 109.051903 3019.850098 110.047203 7908.870117 111.055 1902.599976 125.058502 668.909973 126.066002 2652.129883 137.070908 2288.679932 138.065994 6479.859863 140.674698 268.579987 190.282898 291.929993 END IONS BEGIN IONS TITLE=CCMSLIB00013940698 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone-3; Oxybenzone_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 INCHIAUX=DXGLGDHPHMLXJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940698 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940698 SCANS=6917 52.9174 8224.839844 52.918201 8206.870117 57.069698 9641.120117 81.069702 5077.120117 83.085297 7080.799805 95.049004 13244.070312 95.085297 19656.710938 99.007401 49838.550781 105.033401 641830.375 109.100899 19236.550781 117.018097 11037.599609 140.016205 9037.330078 151.038803 1442968.25 152.042206 12186.700195 175.148102 5665.100098 229.085602 1102987.125 229.107895 5577.959961 230.088699 22093.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013940699 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone-3; Oxybenzone_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 INCHIAUX=DXGLGDHPHMLXJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940699 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940699 SCANS=6918 52.9179 1432.72998 52.9188 2174.72998 55.054001 8519.589844 57.069599 8595.830078 65.038498 1122.810059 67.054001 15964.580078 69.069702 2809.419922 77.038498 22783.439453 81.069603 10730.570312 83.085197 5457.350098 95.049004 115776.90625 95.085197 26613.900391 96.0886 1864.97998 99.007401 59507.898438 105.033401 1023627.25 106.036797 8563.099609 108.020798 4054.189941 109.100998 14298.679688 110.104301 1082.069946 123.0439 8689.009766 140.016403 12590.459961 141.054504 2225.75 150.578003 2112.51001 151.038895 2156708.75 151.501907 1937.550049 152.042206 21690.140625 169.050095 1444.920044 229.085999 83994.539062 229.110901 1264.079956 END IONS BEGIN IONS TITLE=CCMSLIB00013940700 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone-3; Oxybenzone_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 INCHIAUX=DXGLGDHPHMLXJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940700 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940700 SCANS=6919 41.038399 3634.01001 50.015301 749.830017 51.0228 3494.090088 52.030701 1733.650024 52.917702 9760.769531 52.918598 8774.660156 52.919399 2066.379883 55.0177 736.919983 55.054001 14833.730469 57.069599 5721.040039 58.064899 1278.630005 65.0383 20431.160156 67.054001 34708.78125 68.057297 763.73999 68.996902 1958.22998 69.069702 2093.060059 71.012398 3366.76001 77.034302 391.570007 77.0383 82852.992188 79.054001 546.080017 80.025398 3467.570068 81.069603 13522.570312 83.085297 1270.97998 93.033203 1584.949951 95.048798 542865.8125 95.085197 17039.339844 96.052299 3433.290039 96.088699 905.890015 98.036003 1801.209961 99.007401 45658.550781 105.033203 763379.5625 105.042198 886.320007 105.044701 47196.941406 106.036598 5176.140137 108.020401 38314.421875 108.028702 645.409973 109.100899 3049.25 111.0438 8407.959961 119.012398 657.809998 121.0392 2057.449951 123.0439 46378.109375 123.054001 799.820007 136.015503 4969.240234 140.016495 5334.600098 140.061401 997.340027 141.054398 10865.719727 150.576004 352.850006 151.038895 1720020.125 151.498199 497.029999 152.042206 17417.109375 168.057007 5380.220215 229.085403 407.109985 END IONS BEGIN IONS TITLE=CCMSLIB00013940701 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone-3; Oxybenzone_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 INCHIAUX=DXGLGDHPHMLXJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940701 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940701 SCANS=6920 41.038399 16688.630859 51.022701 12099.320312 52.030499 11494.200195 52.917301 8551.19043 52.918301 8357.69043 52.919399 6233.100098 55.017601 4552.529785 55.054001 18964.800781 57.069698 2343.929932 65.0383 83629.023438 67.054001 62940.539062 68.996803 6803.02002 71.012497 4301.560059 77.0383 151414.6875 79.017601 2686.860107 79.054001 2169.97998 80.025398 19674.630859 81.069603 6902.419922 93.033203 3783.899902 95.048897 1054128.125 95.085297 7232.160156 96.0522 7535.5 98.036003 14061.700195 99.007401 27877.429688 105.033302 391934.21875 105.044502 98199.492188 106.036697 2757.330078 108.020401 134220.890625 111.0438 18649.949219 119.012497 2767.280029 121.039398 5293.890137 123.0439 57368.128906 136.015396 10636.480469 140.061996 7135.529785 141.054504 12203.509766 151.038895 859203.8125 152.042206 8613.120117 168.0569 8214.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013940702 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone-3; Oxybenzone_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 INCHIAUX=DXGLGDHPHMLXJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940702 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940702 SCANS=6921 41.038399 34372.390625 50.0149 4544.779785 51.022701 37754.191406 52.030499 44659.0 52.917198 8541.669922 52.918499 8411.610352 52.919399 6369.620117 55.017601 12354.969727 55.054001 16509.330078 65.0383 147282.0625 67.053902 69045.976562 68.996803 14753.870117 71.012497 5149.220215 77.0383 206059.078125 79.017601 4021.669922 80.025398 50252.410156 95.048798 1115493.25 96.052299 7951.930176 98.036003 33263.878906 99.007401 13022.219727 105.033302 151582.125 105.044502 125437.320312 108.020302 209498.21875 111.0438 14949.459961 121.039299 3884.439941 123.0439 28657.630859 136.015503 8697.549805 139.054001 11461.509766 140.061798 9122.580078 141.054504 5033.279785 151.038895 283568.6875 168.056793 5535.279785 END IONS BEGIN IONS TITLE=CCMSLIB00013940703 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzophenone-3; Oxybenzone_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 INCHIAUX=DXGLGDHPHMLXJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940703 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940703 SCANS=6922 41.038399 44130.558594 50.0149 12248.509766 51.022701 91839.78125 52.030499 111276.796875 52.918201 7501.299805 52.919102 9239.799805 55.017601 19869.210938 55.054001 10839.519531 65.0383 157035.1875 67.054001 53035.53125 68.996803 21640.330078 77.0383 230625.796875 80.025398 71116.726562 95.048897 890105.75 98.036003 46685.390625 105.033302 47706.140625 105.044502 122253.617188 108.020401 205676.734375 123.0438 9191.150391 139.054092 29158.740234 151.038895 66469.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013940704 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benzophenone-3; Oxybenzone_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 INCHI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 INCHIAUX=DXGLGDHPHMLXJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940704 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940704 SCANS=6923 50.0149 47970.609375 51.022701 192097.03125 52.030499 108090.1875 55.017601 10674.769531 65.0383 80863.773438 67.054001 32774.410156 68.996803 23114.980469 77.0383 116615.289062 80.025398 30284.130859 95.048897 690481.625 98.036003 25516.320312 105.033302 133624.015625 105.044502 88164.242188 108.020401 105357.140625 123.0439 17794.890625 139.054092 24148.919922 147.667999 17305.730469 147.676895 25258.009766 147.697693 27731.560547 147.707199 17067.349609 151.038895 294013.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013940705 PEPMASS=229.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N,N',N'-Tetraacetylethylenediamine_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O INCHI=InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3 INCHIAUX=BGRWYDHXPHLNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940705 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940705 SCANS=6924 52.917599 17445.410156 85.0756 121116.296875 86.059601 72884.46875 103.085999 32703.830078 127.086197 82853.046875 145.096695 726288.3125 187.1073 17301.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013940706 PEPMASS=229.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N,N',N'-Tetraacetylethylenediamine_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O INCHI=InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3 INCHIAUX=BGRWYDHXPHLNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940706 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940706 SCANS=6925 52.918598 12964.879883 85.0756 269954.375 86.059601 344174.96875 103.086098 165316.828125 127.086197 50092.441406 145.096695 138772.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013940707 PEPMASS=229.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N,N',N'-Tetraacetylethylenediamine_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O INCHI=InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3 INCHIAUX=BGRWYDHXPHLNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940707 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940707 SCANS=6926 44.049099 18053.5 52.919201 22478.839844 85.0756 155826.671875 86.059601 658283.25 103.086197 81850.523438 END IONS BEGIN IONS TITLE=CCMSLIB00013940708 PEPMASS=229.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N,N',N'-Tetraacetylethylenediamine_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O INCHI=InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3 INCHIAUX=BGRWYDHXPHLNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940708 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940708 SCANS=6927 41.6744 8751.599609 43.017601 31881.640625 44.049198 67883.632812 46.198601 10127.69043 52.9189 22798.730469 66.020302 8593.69043 85.0756 104415.546875 86.059601 650525.5 188.792801 11203.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013940709 PEPMASS=229.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N,N',N'-Tetraacetylethylenediamine_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O INCHI=InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3 INCHIAUX=BGRWYDHXPHLNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940709 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940709 SCANS=6928 43.017502 60493.171875 44.049198 105197.351562 49.516201 9201.44043 52.919102 24284.960938 85.0756 72541.703125 86.059601 371152.90625 108.894997 8879.950195 144.005798 13906.490234 END IONS BEGIN IONS TITLE=CCMSLIB00013940710 PEPMASS=229.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N,N',N'-Tetraacetylethylenediamine_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O INCHI=InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3 INCHIAUX=BGRWYDHXPHLNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940710 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940710 SCANS=6929 43.017502 78700.617188 44.049198 111726.539062 52.917 17836.820312 52.919601 16588.990234 85.0755 43802.078125 86.059601 167451.515625 END IONS BEGIN IONS TITLE=CCMSLIB00013940711 PEPMASS=229.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="N,N,N',N'-Tetraacetylethylenediamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O INCHI=InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3 INCHIAUX=BGRWYDHXPHLNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940711 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940711 SCANS=6930 43.017502 50457.640625 44.049198 63001.191406 85.0755 49336.949219 86.059601 255787.65625 147.673599 25790.150391 147.683807 40446.789062 147.694702 28008.089844 147.703995 21133.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013940712 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyltrimethylammonium_CE15 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[N+](C)(C)CC1=CC=CC=C1 INCHI=InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 INCHIAUX=YOUGRGFIHBUKRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940712 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940712 SCANS=6931 50.441799 729.340027 51.0229 2444.629883 52.917301 3723.429932 52.918301 10540.639648 52.919102 4581.72998 52.9198 2418.110107 55.934101 4358.22998 58.0648 559633.5625 58.068199 6513.790039 58.07 4706.359863 65.038399 5141.430176 73.944702 3315.330078 83.008904 780.76001 89.0383 2082.97998 90.046303 2554.629883 90.838799 4263.799805 91.048203 1207.609985 91.054001 3735231.5 91.2696 3801.419922 91.9552 26176.109375 108.044296 1350.02002 119.950104 6356.299805 132.101593 2578.699951 149.1203 1052.680054 149.672699 8858.589844 150.054703 60638.5 150.076797 12817.459961 150.0905 4296.470215 150.112701 17321.310547 150.127701 7281072.5 150.584702 10206.870117 151.130798 3155.100098 END IONS BEGIN IONS TITLE=CCMSLIB00013940713 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyltrimethylammonium_CE30 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[N+](C)(C)CC1=CC=CC=C1 INCHI=InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 INCHIAUX=YOUGRGFIHBUKRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940713 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940713 SCANS=6932 42.033699 3184.810059 50.015099 2433.129883 51.0229 4721.299805 52.918701 3296.530029 55.934101 28597.140625 58.0648 592294.625 58.068298 10090.790039 65.038399 18663.419922 89.038498 5829.419922 90.046402 5732.100098 90.838303 3398.830078 91.054001 7341820.0 91.270103 3383.959961 91.2724 3630.01001 92.057602 3323.790039 122.0597 2953.030029 150.054596 30063.080078 150.076904 8499.599609 150.127808 553319.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013940714 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benzyltrimethylammonium_CE25,38,59" [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[N+](C)(C)CC1=CC=CC=C1 INCHI=InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 INCHIAUX=YOUGRGFIHBUKRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940714 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940714 SCANS=6933 41.0383 56940.769531 42.0336 58240.558594 42.035702 2130.26001 43.041401 7733.330078 50.014801 68912.429688 50.017601 570.710022 51.022598 102523.992188 53.0019 4353.189941 54.009899 1117.209961 55.017502 12411.980469 55.933998 25733.619141 56.049198 3244.159912 56.942001 659.200012 58.0648 150364.828125 58.068199 4082.850098 58.069801 567.679993 61.006901 11357.179688 62.014801 54008.191406 63.022598 127411.03125 63.028301 609.599976 64.030502 1457.930054 64.908798 1915.459961 65.0382 1216308.5 65.042297 41348.671875 65.044197 28886.5 65.168297 1434.459961 72.936798 2406.780029 74.014999 3808.709961 89.0382 9520.929688 90.046204 3172.469971 90.8396 5211.939941 91.053802 2797068.25 91.268898 5111.529785 147.662399 2513.189941 147.669601 22781.029297 147.680801 32422.119141 147.690201 38462.179688 147.695908 990.549988 147.701202 23977.359375 147.709793 10802.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013940715 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyltrimethylammonium_CE45 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[N+](C)(C)CC1=CC=CC=C1 INCHI=InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 INCHIAUX=YOUGRGFIHBUKRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940715 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940715 SCANS=6934 41.038502 3121.939941 42.0336 6167.669922 50.015099 2257.48999 51.022999 5589.910156 52.917702 5552.279785 52.9188 8261.30957 52.919601 2760.77002 55.933998 30129.759766 58.0648 390022.96875 58.068298 12125.950195 58.069801 5708.759766 59.072601 1903.890015 63.0228 5231.080078 65.0383 161250.78125 65.042297 2594.879883 70.064796 1533.619995 72.936798 1587.23999 81.033096 10187.580078 89.038498 6799.52002 90.046402 5287.209961 90.838097 3970.030029 90.840401 1903.199951 91.053902 7663027.0 91.060402 19028.160156 91.268303 2146.860107 91.270699 4657.129883 92.057503 3671.47998 95.048599 3734.219971 150.054794 1712.23999 150.127502 12724.730469 END IONS BEGIN IONS TITLE=CCMSLIB00013940716 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyltrimethylammonium_CE60 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[N+](C)(C)CC1=CC=CC=C1 INCHI=InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 INCHIAUX=YOUGRGFIHBUKRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940716 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940716 SCANS=6935 41.0383 20139.339844 42.0336 12747.759766 43.0415 3903.790039 50.014999 2972.820068 51.0228 11803.669922 52.9175 6211.970215 52.9184 5895.140137 52.919498 6234.669922 55.933998 28664.470703 56.049198 2921.050049 56.941898 5394.049805 58.0648 292198.6875 58.068298 9769.69043 58.069801 5818.859863 59.072498 1433.180054 62.014999 1344.540039 63.022598 24236.050781 65.0382 941701.1875 65.042297 32631.589844 65.044197 23422.910156 72.936798 6450.819824 81.033096 6038.109863 89.038399 7263.529785 90.046303 4648.25 90.839104 6573.950195 91.048203 1802.380005 91.053802 6590361.0 91.269402 7094.009766 92.057404 3124.780029 95.048698 6379.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013940717 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyltrimethylammonium_CE75 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[N+](C)(C)CC1=CC=CC=C1 INCHI=InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 INCHIAUX=YOUGRGFIHBUKRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940717 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940717 SCANS=6936 41.0383 69600.867188 42.0336 26880.289062 43.041401 8022.549805 50.0149 4966.459961 51.022598 42814.339844 52.9174 3740.429932 52.918598 8149.319824 52.919498 5770.819824 55.017799 1446.680054 55.933998 25599.369141 56.049198 4690.410156 56.941898 7762.22998 58.0648 203649.453125 58.068298 6587.640137 62.014801 4205.859863 63.022598 87513.382812 64.030602 2950.679932 64.9086 2339.870117 65.0382 2169741.75 65.042297 80250.953125 65.044197 56814.671875 65.168602 1889.969971 72.936798 10080.990234 89.0383 8683.5 90.046097 4203.330078 90.839203 6307.459961 91.048401 1354.369995 91.053802 4168119.75 91.269501 5815.370117 95.048798 2064.620117 END IONS BEGIN IONS TITLE=CCMSLIB00013940718 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzyltrimethylammonium_CE90 [M]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[N+](C)(C)CC1=CC=CC=C1 INCHI=InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 INCHIAUX=YOUGRGFIHBUKRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940718 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940718 SCANS=6937 41.0383 115266.398438 41.040401 3737.199951 42.0336 44967.128906 42.035702 1139.48999 43.041401 10016.009766 50.014801 13701.129883 51.022598 111887.09375 52.9179 7610.959961 52.9188 8063.560059 52.919899 2827.830078 53.0383 1397.0 55.017601 5179.410156 55.934101 27139.580078 56.049198 4868.279785 56.942001 4883.899902 58.0648 140708.515625 58.068199 3706.050049 62.014801 13558.910156 63.022598 173225.453125 63.026501 2157.530029 63.028301 1299.920044 64.030403 2869.389893 64.9086 3780.659912 65.0382 2522253.5 65.042297 91022.023438 65.044197 62064.191406 65.168198 3686.219971 72.936798 7879.720215 89.0383 12013.990234 90.046303 3534.780029 90.839104 2977.590088 91.053802 1898986.75 91.060402 1053.650024 91.269501 2247.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940719 PEPMASS=188.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoguanamine_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=NC(N)=N1)C1=CC=CC=C1 INCHI=InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14) INCHIAUX=GZVHEAJQGPRDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940719 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940719 SCANS=6938 43.027302 2913.75 43.029301 14395.330078 52.917301 4541.419922 52.918098 6902.930176 52.9189 6510.790039 52.919601 3729.98999 52.9202 544.369995 68.0243 1519.050049 77.0392 682.200012 85.050499 59182.539062 104.041801 794.090027 104.049301 53260.640625 121.075897 3030.040039 123.054901 23279.589844 126.029404 3573.22998 144.040207 7138.009766 146.071106 9453.19043 187.085693 2845.060059 187.457504 5029.109863 188.068893 9767.120117 188.093002 4704774.5 188.111893 487.220001 188.7323 5772.080078 189.095993 3724.879883 END IONS BEGIN IONS TITLE=CCMSLIB00013940720 PEPMASS=188.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoguanamine_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=NC(N)=N1)C1=CC=CC=C1 INCHI=InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14) INCHIAUX=GZVHEAJQGPRDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940720 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940720 SCANS=6939 43.028801 284902.53125 43.030998 14873.44043 43.032001 6636.509766 68.024002 47778.460938 85.050499 614671.75 104.049202 690157.0625 121.075699 53564.351562 123.055 9682.259766 126.029503 20212.349609 146.071106 128859.140625 188.093094 1815332.25 END IONS BEGIN IONS TITLE=CCMSLIB00013940721 PEPMASS=188.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Benzoguanamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=NC(N)=N1)C1=CC=CC=C1 INCHI=InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14) INCHIAUX=GZVHEAJQGPRDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940721 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940721 SCANS=6940 42.021 4929.279785 43.028801 822978.5 43.030998 42333.359375 43.032001 22828.490234 50.014801 17672.669922 51.022598 126943.289062 68.023903 145552.09375 77.0382 83357.65625 85.050499 50650.03125 95.048698 186126.34375 104.049103 544366.5625 105.044296 60795.671875 121.075699 5005.649902 146.070908 10181.230469 147.667404 19825.189453 147.677597 25172.990234 147.686996 39198.800781 147.692093 3036.72998 147.696899 23880.089844 147.707001 18236.589844 188.092697 3249.969971 END IONS BEGIN IONS TITLE=CCMSLIB00013940722 PEPMASS=188.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoguanamine_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=NC(N)=N1)C1=CC=CC=C1 INCHI=InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14) INCHIAUX=GZVHEAJQGPRDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940722 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940722 SCANS=6941 42.021099 989.429993 43.028801 672358.4375 43.030998 37272.679688 43.032001 18013.189453 51.0229 609.780029 52.9174 4474.049805 52.918301 10175.929688 52.919498 6039.509766 68.024002 148958.0 68.028198 2226.52002 68.049103 1118.810059 77.038399 4789.850098 85.050499 441109.71875 95.048798 6071.939941 103.041702 476.149994 103.786499 679.280029 104.042 822.23999 104.049202 1246790.5 104.3116 451.829987 105.044601 1511.209961 121.075699 54431.519531 122.060997 475.079987 126.029404 4740.540039 129.044601 4143.359863 146.071106 116279.882812 188.093094 184785.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013940723 PEPMASS=188.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoguanamine_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=NC(N)=N1)C1=CC=CC=C1 INCHI=InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14) INCHIAUX=GZVHEAJQGPRDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940723 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940723 SCANS=6942 42.021 1357.569946 43.028801 813466.3125 43.030998 40512.890625 43.032001 21942.230469 43.099098 638.369995 51.0228 1385.47998 52.9175 6338.350098 52.918598 9773.139648 52.919701 4497.439941 68.024002 197224.90625 68.028198 3777.659912 68.030403 1178.089966 68.049202 640.359985 77.0382 27274.269531 85.050499 121315.828125 95.048698 65435.351562 103.786903 777.390015 104.042297 626.23999 104.049103 1242069.375 104.312103 1327.469971 105.044296 20922.109375 121.075699 13547.540039 129.044403 6486.490234 146.070908 24202.400391 188.092896 6751.589844 END IONS BEGIN IONS TITLE=CCMSLIB00013940724 PEPMASS=188.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoguanamine_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=NC(N)=N1)C1=CC=CC=C1 INCHI=InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14) INCHIAUX=GZVHEAJQGPRDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940724 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940724 SCANS=6943 43.028801 870281.9375 43.030998 45154.210938 43.032001 23304.769531 51.022701 9174.160156 52.918499 20875.689453 68.024002 205286.21875 68.028603 5877.640137 77.0382 101643.296875 85.050499 26366.630859 95.048698 235899.59375 104.049103 868001.75 105.044403 74039.578125 129.044495 4428.339844 END IONS BEGIN IONS TITLE=CCMSLIB00013940725 PEPMASS=188.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Benzoguanamine_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=NC1=NC(=NC(N)=N1)C1=CC=CC=C1 INCHI=InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14) INCHIAUX=GZVHEAJQGPRDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940725 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940725 SCANS=6944 42.021 2821.179932 43.028801 876807.875 43.030998 44440.25 43.032001 23581.330078 50.0149 1975.890015 51.022598 43651.890625 52.918098 13473.929688 52.919498 7458.350098 68.024002 184584.34375 68.028297 3931.550049 77.0382 179892.3125 85.050499 5640.640137 95.048698 380680.0625 104.049103 418683.5 105.044296 123419.90625 105.052803 2602.409912 END IONS BEGIN IONS TITLE=CCMSLIB00013940726 PEPMASS=327.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(1-chloro-2-propyl) phosphate (TCPP)_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl INCHI=InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 INCHIAUX=KVMPUXDNESXNOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940726 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940726 SCANS=6945 45.033199 865.440002 52.9174 9713.759766 52.918499 8374.25 52.919399 8146.149902 52.920101 2592.27002 57.069599 2376.77002 59.048801 289.700012 67.053802 331.519989 69.069504 344.839996 71.085197 584.659973 77.015198 277.48999 80.973701 193.110001 83.085197 88.470001 85.0644 183.029999 85.1007 305.619995 87.080002 282.899994 88.075302 345.170013 89.059402 7405.410156 95.048698 154.300003 95.085098 138.559998 97.100899 222.770004 98.740303 171.889999 98.983803 640806.6875 99.043503 113.650002 99.228798 155.550003 103.074997 238.869995 109.1008 498.970001 112.075302 123.57 113.059303 765.01001 116.994499 23637.919922 127.111298 1823.75 131.010193 788.890015 131.069794 360.350006 133.085602 7584.75 135.043701 116.080002 139.015396 956.559998 154.662903 976.22998 154.676804 815.27002 161.095901 2256.669922 174.420105 100.300003 174.974701 1097.329956 174.992004 444505.25 175.008499 371.5 175.568695 133.789993 175.995407 166.720001 177.112198 191.449997 183.101303 134.960007 193.002594 826.109985 195.995804 3617.709961 238.0065 1915.22998 251.000305 93699.609375 251.026794 105.110001 271.226501 165.630005 326.238403 302.450012 326.275208 62366.921875 326.307312 445.529999 326.341888 1601.969971 326.378296 2214.610107 327.008392 1337.170044 327.078705 3098.459961 327.129303 78.790001 327.178314 22254.779297 327.249512 10163.389648 327.28009 13572.110352 327.343292 534.090027 327.3815 522.359985 END IONS BEGIN IONS TITLE=CCMSLIB00013940727 PEPMASS=327.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(1-chloro-2-propyl) phosphate (TCPP)_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl INCHI=InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 INCHIAUX=KVMPUXDNESXNOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940727 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940727 SCANS=6946 40.002102 8.53 40.0425 8.43 40.0438 7.42 40.056099 7.96 40.0606 8.34 40.065701 26.68 40.066101 8.39 40.076401 8.37 40.080299 7.24 40.0914 7.18 40.109699 7.85 40.126099 8.15 40.127701 7.74 40.1371 8.96 40.1628 17.51 40.177399 8.14 40.226398 8.43 40.236 7.23 40.2379 7.72 40.244099 9.24 40.246399 7.67 40.261799 7.42 40.266102 9.17 40.268799 9.75 40.2775 7.32 40.278099 7.92 40.279301 8.48 40.300499 7.9 40.303299 7.57 40.305199 6.67 40.312599 7.73 40.315899 8.0 40.327099 8.21 40.333 7.34 40.3354 7.34 40.3368 7.7 40.3423 8.09 40.3508 8.26 40.360199 7.32 40.362099 7.36 40.3675 8.83 40.367901 7.76 40.375099 7.36 40.388599 6.65 40.396999 8.74 40.401199 7.88 40.403801 9.37 40.4091 14.77 40.430599 10.05 40.442101 7.81 40.444302 7.53 40.444698 8.61 40.465401 7.42 40.470798 7.02 40.474998 7.24 40.486801 8.19 40.490898 8.17 40.5033 7.91 40.5037 17.16 40.510601 8.53 40.530399 6.79 40.535198 8.41 40.537498 7.93 40.543598 7.89 40.556099 7.71 40.5592 8.37 40.565498 8.91 40.567699 7.7 40.570801 8.4 40.577301 9.25 40.585899 8.77 40.596001 7.32 40.605202 8.39 40.615501 8.27 40.617802 9.73 40.622501 8.63 40.623402 7.82 40.634399 7.78 40.635101 8.12 40.638401 8.03 40.6492 7.5 40.650398 8.66 40.653099 7.88 40.658501 8.17 40.672401 8.26 40.6754 8.41 40.678101 7.28 40.679699 9.46 40.680698 7.18 40.6828 8.66 40.689098 9.54 40.694401 8.68 40.703201 9.06 40.706902 8.13 40.7099 9.24 40.712502 8.93 40.728001 8.03 40.731899 7.68 40.733601 8.77 40.736099 8.01 40.743698 8.09 40.746201 8.82 40.758999 9.48 40.768902 8.76 40.778599 7.99 40.796001 10.06 40.8041 7.79 40.8078 9.25 40.811699 8.86 40.813 17.17 40.831402 15.81 40.8489 8.59 40.861198 8.12 40.8759 8.63 40.883202 8.17 40.884499 7.95 40.8866 7.93 40.893501 26.389999 40.900002 8.81 40.913799 8.18 40.9254 18.42 40.934299 7.76 40.937901 8.49 40.948299 6.72 40.9491 8.29 40.950298 8.03 40.9608 18.65 40.963799 7.71 40.967701 7.97 41.016102 8.73 41.0191 7.94 41.0238 8.12 41.0326 7.21 41.038399 503.649994 41.040699 7.42 41.058498 15.62 41.058899 7.7 41.062199 8.34 41.067902 8.35 41.069199 9.25 41.0718 7.55 41.081699 9.44 41.0821 8.87 41.085999 9.27 41.089699 7.15 41.092499 7.42 41.101299 7.01 41.119701 7.66 41.125599 7.33 41.1381 7.31 41.139999 7.16 41.141201 7.57 41.145401 8.48 41.1511 11.25 41.153999 7.29 41.166199 7.94 41.169899 7.78 41.186401 8.82 41.191101 8.24 41.198399 9.1 41.205299 7.75 41.2062 7.24 41.210899 8.12 41.2215 9.27 41.2244 7.54 41.228001 7.9 41.229198 7.78 41.229801 9.71 41.230701 8.68 41.231998 7.79 41.233799 18.18 41.2355 6.9 41.243401 8.96 41.246101 9.01 41.246601 7.31 41.263802 7.03 41.266102 7.67 41.280899 8.22 41.283298 8.38 41.2896 7.25 41.298901 7.96 41.305401 8.28 41.318298 7.53 41.319199 7.34 41.321701 7.69 41.3232 8.27 41.3265 7.6 41.342098 15.86 41.346001 7.4 41.351398 8.8 41.359402 7.69 41.361698 8.28 41.3643 8.54 41.372799 8.3 41.377399 7.61 41.391701 8.87 41.398499 8.39 41.402599 16.16 41.404099 8.43 41.407799 7.99 41.4128 18.35 41.424999 7.85 41.428398 8.12 41.432301 7.08 41.434399 8.16 41.445801 8.19 41.4561 6.98 41.4659 7.51 41.474499 7.91 41.483898 8.58 41.492802 8.39 41.4935 8.91 41.497398 7.21 41.497898 9.46 41.499199 7.68 41.500801 8.3 41.5014 6.47 41.5061 8.11 41.515701 7.94 41.525799 7.76 41.558998 8.21 41.564899 7.15 41.568802 8.86 41.571098 7.92 41.572201 7.2 41.575901 7.53 41.577099 6.99 41.587502 8.57 41.588001 16.68 41.5891 16.950001 41.602299 9.37 41.6073 8.18 41.615398 6.69 41.6157 8.6 41.617599 7.68 41.618099 9.2 41.622601 6.72 41.627102 8.16 41.6408 7.45 41.6488 7.87 41.6567 8.13 41.660301 10.24 41.672401 8.47 41.6772 7.88 41.678299 8.2 41.678799 9.36 41.68 6.9 41.682598 7.64 41.689301 7.49 41.731201 7.98 41.738701 8.15 41.757599 7.77 41.7616 7.85 41.768002 7.85 41.778301 9.72 41.778801 8.0 41.7817 8.89 41.813099 9.09 41.813801 8.0 41.821098 7.76 41.823502 8.03 41.831299 9.72 41.837299 8.72 41.866402 8.6 41.881001 7.64 41.8853 7.98 41.887699 8.05 41.8918 8.89 41.894402 7.98 41.900501 8.14 41.907799 8.01 41.909901 8.77 41.9128 8.36 41.918098 9.95 41.9212 8.19 41.927601 16.219999 41.944199 8.39 41.952202 7.83 41.963501 8.03 41.964298 8.01 41.967201 8.43 41.9804 7.75 41.981602 7.93 41.983601 9.56 41.9869 16.57 41.987701 9.34 41.992599 8.38 41.9953 7.99 42.0009 8.38 42.003201 15.35 42.008999 8.63 42.0196 7.92 42.026901 8.22 42.0327 7.99 42.065201 7.3 42.0751 17.01 42.083401 8.46 42.089298 8.04 42.094799 10.26 42.105999 8.17 42.1068 7.8 42.112202 7.37 42.117802 7.87 42.1231 8.44 42.127899 9.18 42.1297 7.62 42.1371 14.88 42.158298 7.1 42.165001 7.62 42.167099 8.25 42.168301 7.85 42.1731 8.14 42.180302 7.39 42.189999 7.48 42.202702 7.3 42.207298 7.72 42.215801 15.68 42.216202 6.89 42.2253 7.97 42.2281 6.51 42.2318 8.11 42.238998 18.059999 42.2407 8.61 42.249001 8.39 42.260201 7.89 42.265701 8.16 42.270901 15.6 42.2719 7.93 42.2929 9.41 42.296501 7.46 42.303001 7.91 42.307301 7.75 42.309799 7.44 42.316799 7.8 42.322399 7.59 42.325199 8.2 42.331001 7.94 42.333801 7.82 42.3354 8.37 42.338699 7.53 42.351501 15.49 42.358299 8.37 42.358898 7.62 42.359699 7.64 42.3671 7.24 42.377499 7.47 42.396801 7.75 42.4044 8.11 42.405102 8.36 42.409302 7.81 42.4235 7.73 42.424999 7.55 42.443001 8.91 42.448502 8.23 42.451302 9.16 42.4543 9.17 42.470798 9.55 42.474602 8.79 42.481098 9.71 42.496601 8.44 42.508701 8.33 42.516399 7.77 42.521801 8.0 42.5313 8.68 42.533699 7.99 42.5434 8.22 42.548401 8.02 42.552101 8.36 42.553101 9.32 42.562099 7.07 42.5662 8.44 42.585899 8.35 42.590698 7.1 42.601799 8.42 42.612801 7.65 42.613602 17.01 42.618801 7.29 42.626801 8.63 42.627201 8.0 42.636501 7.34 42.639702 7.62 42.6409 7.88 42.646 7.86 42.6506 8.21 42.6576 8.5 42.663101 8.72 42.666401 7.58 42.671299 8.74 42.6749 9.16 42.681999 7.89 42.697498 16.24 42.705601 7.42 42.7085 8.15 42.718201 8.19 42.7225 8.17 42.768002 8.24 42.7719 8.92 42.775799 7.61 42.7775 7.5 42.778301 8.21 42.793499 8.63 42.796299 8.14 42.801498 8.69 42.8097 7.42 42.814098 7.78 42.817799 16.6 42.825901 8.86 42.8307 8.57 42.832001 8.29 42.836601 6.82 42.858398 17.68 42.864101 8.72 42.867599 7.95 42.8717 8.42 42.877499 7.94 42.879002 8.35 42.894001 8.04 42.900501 7.84 42.904301 7.84 42.919899 10.16 42.9235 9.39 42.927299 8.24 42.9352 7.19 42.943001 7.34 42.943901 8.21 42.946602 7.64 42.950199 8.16 42.957001 7.79 42.9622 9.48 42.976898 8.06 42.992901 9.85 42.999901 7.78 43.010502 7.42 43.017601 80.68 43.018101 7.61 43.025002 8.09 43.033298 8.25 43.036201 7.63 43.041 8.12 43.044201 8.66 43.0536 8.16 43.054001 126.059998 43.062901 7.9 43.071098 9.19 43.075699 9.01 43.077599 9.03 43.0821 8.52 43.087299 7.83 43.102402 16.559999 43.108501 7.17 43.110802 17.389999 43.112701 16.6 43.126801 8.77 43.129902 25.190001 43.136101 8.14 43.139099 8.42 43.142399 15.95 43.155102 7.0 43.158298 8.02 43.176102 7.93 43.177898 8.25 43.194 7.39 43.198002 7.17 43.2141 7.32 43.230099 7.83 43.25 8.96 43.263 8.07 43.2645 7.17 43.2687 9.72 43.2696 10.1 43.272099 9.66 43.280399 7.93 43.306 9.17 43.314701 8.4 43.321098 9.36 43.326302 7.25 43.326801 9.32 43.329201 8.5 43.335701 8.29 43.3493 7.98 43.355099 7.77 43.360699 8.79 43.362202 8.55 43.365501 8.43 43.382301 16.280001 43.385101 8.48 43.396301 7.21 43.402401 8.84 43.4044 8.25 43.407001 7.96 43.408001 9.14 43.409199 7.79 43.4184 9.01 43.4217 7.23 43.423901 8.59 43.4258 7.63 43.447498 7.33 43.455502 8.29 43.459202 7.91 43.466099 16.629999 43.4669 8.57 43.472698 9.35 43.473598 7.87 43.4804 8.01 43.499199 9.21 43.5116 7.09 43.518002 16.879999 43.518799 8.42 43.5215 7.71 43.529999 7.52 43.533798 7.79 43.536598 7.43 43.5396 8.73 43.544498 8.9 43.545898 9.28 43.552799 7.94 43.566601 15.71 43.575901 16.559999 43.577702 7.88 43.580799 8.31 43.5881 7.2 43.591599 7.64 43.594299 7.84 43.606499 10.23 43.610199 7.93 43.624599 9.8 43.626499 8.94 43.6315 16.530001 43.6432 7.98 43.6492 9.68 43.654301 8.09 43.656601 7.0 43.671299 7.61 43.685501 8.62 43.686298 8.07 43.695202 8.24 43.699299 7.49 43.728001 8.07 43.733002 9.38 43.749802 8.12 43.755199 8.15 43.760201 7.33 43.773602 8.11 43.785198 9.43 43.807098 8.77 43.8083 7.81 43.836102 6.92 43.838299 7.35 43.8498 7.79 43.871101 7.31 43.883801 7.73 43.884499 7.56 43.897598 8.64 43.901001 7.87 43.910198 9.9 43.930099 8.1 43.933701 8.2 43.936298 8.44 43.9384 7.58 43.9576 7.37 43.961899 7.68 43.965801 8.41 43.971901 7.53 43.975399 7.61 43.988899 16.790001 43.992298 8.42 44.013901 9.16 44.016499 16.15 44.036301 8.8 44.0583 8.18 44.073299 10.71 44.074402 10.23 44.081699 8.4 44.091702 8.84 44.097198 8.38 44.1007 7.59 44.1101 7.62 44.114799 8.33 44.117699 8.18 44.1213 7.6 44.123001 8.65 44.163799 16.84 44.171799 7.6 44.217701 8.57 44.222 7.55 44.223 8.31 44.224201 7.75 44.227501 9.49 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250.259598 10.21 250.367004 9.65 250.501007 8.02 250.5345 8.66 250.659103 8.63 250.723404 9.24 250.896194 9.04 250.999405 83.480003 251.046997 186.949997 251.115707 8.27 251.130203 11.98 251.187607 8.5 251.226898 18.860001 251.376099 8.18 251.422699 9.17 251.546402 9.75 251.676605 8.89 251.962402 9.55 252.055496 11.58 252.078598 8.68 252.101303 9.49 252.459 8.98 252.500397 9.57 252.553207 8.71 252.616898 9.37 252.742203 8.93 252.862396 8.72 252.8965 8.76 253.0979 8.61 253.504501 8.41 253.624893 8.49 253.677399 8.84 253.7117 8.45 253.858597 9.31 253.892807 8.97 253.989807 8.86 254.141907 8.84 254.184296 10.95 254.386597 17.77 254.834503 18.969999 254.888702 8.48 254.927399 8.71 255.090698 8.8 255.251099 9.79 255.316406 9.22 255.418396 10.21 255.535095 8.57 255.627701 8.34 255.847107 9.23 256.02301 7.8 256.263611 50.630001 256.282501 8.59 256.326691 8.16 256.393311 8.03 256.428711 8.78 256.501099 17.16 256.525391 8.51 256.699402 17.440001 256.772186 18.309999 256.821198 7.92 256.859802 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16.959999 263.878601 17.860001 263.981293 8.06 264.136505 20.24 264.211914 9.33 264.536591 9.94 264.585693 9.13 264.622894 9.0 264.743591 9.18 264.9729 9.45 265.066315 8.74 265.155487 17.290001 265.335785 8.89 265.350403 8.98 265.434601 8.39 265.751801 18.790001 265.791504 8.29 265.99649 7.93 266.061707 8.04 266.108185 8.58 266.150208 9.52 266.197113 8.72 266.220001 8.47 266.388092 9.25 266.416107 8.41 266.456299 9.49 266.505493 8.99 266.58429 9.51 266.641296 9.91 266.720703 8.13 266.739594 9.61 266.809113 8.88 266.861115 8.92 266.950195 9.13 266.985199 9.89 267.160889 8.8 267.25531 9.23 267.306793 9.09 267.333496 8.89 267.470001 8.71 267.506104 9.35 267.859192 9.22 267.902405 9.32 267.960388 9.23 267.992401 8.56 268.100403 7.82 268.118591 10.04 268.167694 9.03 268.312408 8.16 268.509613 18.74 268.5737 8.84 268.779694 8.61 268.822601 9.18 268.890289 21.5 269.084015 10.19 269.107208 7.81 269.3284 9.79 269.368805 8.4 269.436707 10.13 269.522491 17.690001 269.542511 11.5 269.656708 17.870001 269.783691 18.110001 269.858887 8.9 269.894501 17.450001 269.948914 9.23 270.154205 10.35 270.268188 9.03 270.314697 10.35 270.355194 9.3 270.407196 7.93 270.688293 7.9 270.733795 10.98 270.954712 10.45 270.985992 9.66 271.03299 9.6 271.157501 8.36 271.320709 8.9 271.5466 8.8 271.613312 9.43 271.729187 8.37 271.757385 17.639999 271.89621 28.120001 272.161804 9.85 272.195007 18.799999 272.219299 26.450001 272.283997 8.06 272.403595 9.3 272.557404 19.190001 272.672699 10.58 272.868988 9.11 272.939911 9.51 273.036591 9.21 273.110413 8.97 273.139313 8.48 273.217712 19.860001 273.477692 9.33 273.517395 8.97 273.609497 8.95 273.75531 8.06 273.854492 8.31 273.905304 8.84 273.978912 9.43 274.036011 10.06 274.066101 9.63 274.242798 8.59 274.383606 8.75 274.520203 9.99 274.707611 9.16 274.916901 7.92 275.076813 11.54 275.229889 8.68 275.387299 8.66 275.560699 8.32 275.689697 9.48 275.727814 16.76 275.756805 18.27 275.82489 9.57 275.911194 9.69 275.962891 9.42 276.2547 19.02 276.592285 17.959999 276.614014 9.95 276.637512 9.09 276.693909 8.36 276.834808 9.52 276.922089 10.01 276.946411 10.01 277.392487 17.860001 277.595001 8.58 277.629089 10.9 277.772186 10.51 277.821899 9.25 277.911987 9.58 277.954498 10.79 278.003998 17.43 278.145691 8.73 278.191498 7.87 278.237091 9.33 278.273193 26.440001 278.548798 9.6 278.568115 9.63 278.721405 19.17 279.099915 8.72 279.119507 17.75 279.235413 8.41 279.305389 9.41 279.566711 8.61 279.798187 8.5 280.016815 10.27 280.05661 19.030001 280.145294 8.25 280.26889 9.04 280.315704 8.48 280.532715 9.1 280.61319 8.87 280.636993 25.290001 280.822998 12.56 280.952789 9.39 280.988892 9.0 281.022797 8.98 281.096008 10.24 281.230896 8.47 281.347412 16.559999 281.383301 8.35 281.41861 8.56 281.470398 10.19 281.495392 9.25 281.672485 9.5 281.797211 9.88 281.941803 8.57 282.226715 9.63 282.246704 9.05 282.278412 71.230003 282.3479 19.0 282.378387 8.55 282.398285 9.12 282.481293 9.48 283.041809 8.78 283.153992 8.56 283.383789 10.12 283.557892 8.41 283.603912 10.23 283.815796 8.4 283.937988 20.469999 284.063904 9.62 284.196198 8.13 284.246796 9.93 284.335693 8.76 284.516296 10.0 284.674805 8.75 284.767303 9.71 284.843903 11.33 284.912292 18.459999 284.934601 9.68 284.980499 10.29 285.002014 8.8 285.114502 8.76 285.140686 8.73 285.358612 8.76 285.622314 17.57 285.666687 9.39 285.731415 9.69 285.860687 8.8 285.950287 9.14 286.218811 8.3 286.36731 10.26 286.546906 9.31 286.685089 19.91 286.808807 9.06 286.838898 8.3 286.996307 9.55 287.225891 9.53 287.588013 10.52 287.644012 9.38 287.721191 9.24 288.413605 8.37 288.668488 8.68 288.687408 11.25 288.70929 8.37 288.890594 9.02 288.958099 10.05 289.083191 9.21 289.116791 9.82 289.156311 17.18 289.268799 10.12 289.301086 22.790001 289.447205 9.05 289.554413 9.19 289.970306 18.209999 290.057404 9.18 290.194397 9.18 290.22879 9.58 290.418793 8.41 290.573212 9.08 290.630096 9.53 290.763885 8.81 291.019897 17.469999 291.090302 9.21 291.180511 8.92 291.232788 9.77 291.274292 11.01 291.377594 8.14 291.487396 11.04 291.649902 8.64 291.719788 9.67 292.011292 18.389999 292.044098 18.780001 292.062286 8.42 292.289307 8.66 292.314911 8.39 292.517487 9.49 292.619385 18.85 292.863403 9.36 292.974304 10.1 293.311096 18.15 293.34729 27.25 293.557587 19.82 293.59729 9.82 293.877411 8.47 293.898987 8.18 294.109497 8.59 294.170288 9.6 294.428009 9.2 294.490906 9.17 294.527008 9.13 294.592896 8.59 294.968506 10.7 295.061188 20.610001 295.244293 9.11 295.290802 11.08 295.533691 9.42 295.557098 8.9 295.621704 18.059999 295.8909 8.62 296.294891 48.18 296.419495 8.95 296.58139 9.77 296.868286 9.81 296.894196 8.69 296.945404 9.32 297.062805 9.24 297.294708 9.55 297.356415 10.05 297.497986 10.01 297.524994 8.34 297.771515 8.79 297.795197 9.12 297.815796 9.03 298.122589 10.46 298.4422 9.76 298.496796 7.47 298.545898 17.049999 298.597595 8.6 298.643707 19.17 298.849091 20.27 298.875 9.05 298.918488 19.629999 299.024414 8.74 299.110809 9.22 299.196198 8.19 299.542511 10.33 299.563385 8.21 299.899292 9.36 300.031006 8.44 300.101715 10.74 300.322205 9.8 300.371887 8.5 300.399506 9.36 300.442596 17.780001 300.498901 9.99 300.736786 7.58 300.902588 8.51 301.220093 10.08 301.270203 9.0 301.459503 9.06 301.560089 8.3 301.787292 9.49 301.909302 8.47 302.031586 26.77 302.051086 8.99 302.079803 9.18 302.248413 8.98 302.442505 9.77 302.59729 8.73 302.863586 8.72 302.890594 8.94 302.964813 10.15 303.0784 9.08 303.191315 9.75 303.411011 16.66 303.5867 18.889999 303.816193 17.83 303.835785 8.86 303.867188 8.68 304.049011 9.18 304.06781 18.440001 304.387207 9.38 304.540192 8.24 304.578705 10.27 304.796997 9.04 305.135315 9.12 305.166687 10.15 305.247498 13.04 305.733093 18.25 305.982697 8.72 306.232391 9.62 306.299408 8.29 306.345795 10.07 306.474213 17.52 306.553314 8.6 306.859802 9.07 306.9534 19.059999 306.974091 8.59 307.071899 9.99 307.104004 16.860001 307.154785 9.6 307.373688 7.9 307.441498 9.03 307.484009 8.16 307.597412 18.02 307.880402 10.28 307.946899 8.62 308.005402 8.84 308.165192 9.14 308.184814 9.77 308.272095 8.91 308.324799 8.53 308.463593 19.870001 308.904907 11.62 308.954407 8.66 309.018799 8.77 309.093506 8.32 309.133606 8.78 309.204498 8.98 309.302887 8.67 309.360596 9.77 309.395203 9.64 309.523499 16.969999 309.636902 8.18 309.796295 8.84 309.87149 8.47 309.911407 9.25 309.937714 26.549999 309.992493 9.14 310.077606 10.02 310.112396 28.59 310.309814 10.42 310.518311 9.05 310.599792 11.59 310.696686 17.58 310.897095 11.03 311.023499 8.21 311.299408 8.18 311.394501 8.2 311.640594 10.12 311.742798 9.1 311.808807 8.96 311.843506 10.2 312.056213 7.99 312.278015 27.200001 312.405304 8.25 312.488892 8.35 312.683685 8.82 312.779114 8.06 312.912292 18.950001 313.17099 9.92 313.27179 10.65 313.474396 8.54 313.583496 7.97 313.684204 7.96 313.933105 19.02 314.012085 8.93 314.093994 10.29 314.123596 18.120001 314.180603 8.44 314.330902 17.780001 314.357513 8.91 314.479889 8.26 314.561707 9.42 314.587097 8.77 314.683197 8.48 314.771698 10.16 314.935791 27.110001 315.090088 8.78 315.18631 8.97 315.464508 8.56 315.504395 9.64 315.573792 8.68 315.627808 8.61 315.681396 9.04 315.747498 20.190001 315.838409 19.35 315.895111 10.62 315.96109 16.549999 316.059998 10.12 316.146515 10.31 316.291809 10.24 316.3255 8.06 316.415894 17.549999 316.536102 8.95 316.657593 9.6 316.722595 18.610001 316.831696 9.16 317.01181 10.46 317.123505 9.36 317.160797 8.8 317.209015 8.02 317.366699 10.52 317.553009 10.36 317.645996 9.52 317.677399 9.3 317.774811 8.26 317.872192 8.46 318.059906 8.95 318.182892 9.96 318.342285 10.08 319.017792 9.54 319.109985 8.91 319.328094 17.120001 319.379303 8.83 319.588013 8.71 319.808105 9.59 319.839813 29.379999 319.891113 9.17 319.924713 9.97 319.958191 18.43 320.241302 9.02 320.364105 9.05 320.400909 9.12 320.507111 9.29 320.573608 9.18 320.628601 9.39 320.666107 10.18 320.729095 11.42 320.753296 9.16 320.7966 9.89 320.826508 17.59 320.880798 9.5 320.916504 9.19 320.953003 9.88 320.992706 8.38 321.07901 8.08 321.528412 17.129999 321.560394 9.38 321.865692 8.6 322.111115 9.85 322.189911 9.85 322.218506 8.36 322.306213 8.44 322.885498 11.64 322.939514 8.8 323.059601 18.309999 323.130188 16.639999 323.158295 9.15 323.197205 9.43 323.34671 8.08 323.413208 9.84 323.471985 10.42 323.565399 8.79 323.60141 10.65 323.738892 7.47 323.800995 8.86 323.984497 8.83 324.164612 9.6 324.2052 9.64 324.245514 9.64 324.383514 10.28 324.41571 8.5 324.489014 9.06 324.558105 9.87 324.918488 8.72 325.144287 8.59 325.220001 9.22 325.397491 17.559999 325.46051 8.07 325.54541 10.78 326.093811 9.57 326.123505 8.85 326.274689 6296.799805 326.341614 1137.949951 326.378204 1660.900024 326.420013 16.42 326.686707 8.95 326.849792 9.93 326.882812 9.92 327.077911 1233.369995 327.177612 1001.159973 327.250702 1335.849976 327.277008 788.659973 327.344788 343.029999 327.381592 478.640015 327.601288 8.48 327.736908 9.14 327.844086 10.25 327.96521 10.3 328.154907 8.53 328.37851 9.57 328.584198 19.139999 328.994812 8.71 329.309509 11.75 329.707397 9.51 329.75769 8.7 329.88681 9.5 330.028595 8.32 330.060699 9.48 330.221985 8.51 330.394806 9.13 330.422485 11.34 330.725403 9.48 330.963013 27.9 331.144592 9.25 331.255707 8.81 331.299011 10.09 331.410797 8.77 332.104004 21.33 332.649689 9.62 332.735901 9.99 332.835388 9.05 333.264587 8.78 333.542999 10.54 333.658508 9.01 333.685608 9.57 333.896912 8.62 334.05899 17.620001 334.102814 9.85 334.132507 10.02 334.784393 20.4 335.05481 9.22 335.207306 29.049999 335.304504 10.59 335.423798 9.12 335.538696 9.14 335.624695 9.26 335.984497 9.05 336.223389 8.72 336.489594 8.94 336.520386 11.16 336.561096 9.14 336.603088 11.03 336.888611 9.18 337.014099 18.959999 337.080505 8.79 337.537994 8.09 337.771912 8.88 337.924103 8.99 337.978394 8.51 END IONS BEGIN IONS TITLE=CCMSLIB00013940728 PEPMASS=327.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(1-chloro-2-propyl) phosphate (TCPP)_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl INCHI=InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 INCHIAUX=KVMPUXDNESXNOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940728 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940728 SCANS=6947 40.003899 9.29 40.032398 7.67 40.044601 8.69 40.059601 8.65 40.063 8.07 40.0718 7.89 40.0812 8.25 40.090401 8.41 40.0993 8.07 40.1269 8.55 40.138401 9.82 40.139702 8.06 40.141201 9.2 40.141701 8.14 40.150501 8.18 40.151501 7.81 40.1539 7.44 40.154701 8.88 40.155899 7.89 40.169201 7.36 40.176399 8.2 40.178501 8.44 40.206402 10.26 40.237701 7.78 40.239601 16.540001 40.245499 8.64 40.258301 8.42 40.258701 7.72 40.260101 7.79 40.261002 7.39 40.2617 8.85 40.2626 14.5 40.274399 7.27 40.276299 8.51 40.288898 8.37 40.2901 8.19 40.295898 7.73 40.296902 7.83 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278.431885 9.41 278.610107 34.130001 278.698792 11.34 278.870087 9.14 279.155212 9.28 279.460907 8.42 279.58139 17.209999 279.748596 9.12 279.897705 8.35 280.057587 17.950001 280.082397 9.02 280.124512 9.08 280.341492 8.36 280.430603 8.87 280.461914 7.95 280.572906 10.5 280.719788 7.75 280.865387 8.34 280.887787 8.71 280.917908 8.91 281.213898 9.31 281.281097 8.89 281.625702 8.88 281.864014 8.4 281.924591 9.5 281.946503 8.57 282.017487 9.77 282.149414 9.14 282.279388 54.299999 282.451111 8.68 282.503296 10.76 282.562286 7.91 282.618896 8.41 282.638397 8.67 282.692108 9.6 282.8255 29.17 282.860901 10.59 283.079315 9.48 283.227905 9.67 283.533203 8.69 283.564697 9.02 283.651611 9.22 283.923798 8.8 284.237213 7.43 284.429291 17.73 284.793488 9.01 284.820099 8.72 285.0177 9.77 285.148407 17.35 285.233612 8.37 285.263214 9.52 285.562805 10.23 285.753998 16.530001 285.937195 8.22 286.175995 9.68 286.250397 9.92 286.302002 8.25 286.593109 8.4 286.679596 18.620001 286.961304 9.45 286.993805 8.61 287.108887 9.19 287.139893 18.540001 287.45459 10.58 287.567596 19.879999 287.831299 8.79 287.905212 8.07 288.103485 8.35 288.161713 9.28 288.178986 10.22 288.39801 9.64 288.4328 11.41 288.450287 9.69 288.527405 10.76 288.698486 9.54 288.717285 8.93 288.900513 8.84 288.967987 19.23 289.006287 9.7 289.389587 8.59 289.601501 9.04 289.768585 20.129999 289.876709 8.74 290.390411 9.25 290.647797 8.96 290.899109 9.13 291.132904 8.66 291.210907 9.13 291.297791 8.81 291.40979 8.49 291.438507 10.09 291.507812 9.22 291.97229 8.92 292.080505 10.27 292.250092 8.5 292.277588 8.88 292.626099 8.47 293.101013 10.8 293.159698 8.68 293.532013 17.870001 293.597107 9.0 293.785309 9.61 293.807312 17.92 294.316315 9.33 294.47641 18.030001 294.605408 9.32 294.741211 18.200001 294.768402 8.55 294.811188 9.21 295.025513 19.17 295.125488 8.16 295.197388 9.28 295.223999 9.56 295.488007 18.07 295.600891 9.03 295.644989 9.67 295.874298 10.08 296.043915 9.76 296.08609 8.87 296.133911 19.6 296.529602 8.31 296.610413 8.65 296.639313 8.17 296.659912 9.66 296.810699 9.28 296.854004 9.34 296.93161 9.75 296.96759 9.34 297.011902 8.25 297.259094 8.92 297.285797 18.01 297.431305 8.39 297.455688 12.73 297.502686 8.85 297.78299 9.06 297.945312 8.71 298.320099 8.82 298.347809 8.72 298.836914 9.94 298.879913 9.05 299.198212 10.56 299.335785 27.92 299.39389 16.35 299.467987 9.2 299.506287 8.92 299.614288 10.28 299.692108 8.01 299.879303 8.35 299.906586 9.31 300.021698 9.94 300.064392 8.84 300.16449 8.57 300.256409 18.51 300.280792 9.14 300.320099 11.28 300.500885 16.040001 300.5401 8.32 300.584198 9.4 301.024506 18.950001 301.207611 8.72 301.287292 9.62 301.330414 9.36 301.398804 10.09 301.431213 8.5 301.466705 9.6 301.502686 29.01 301.544006 8.17 301.598389 9.35 301.618713 8.91 301.639496 8.26 301.716187 10.17 301.735504 8.65 301.964203 9.87 302.089813 8.79 302.129486 8.06 302.333008 9.92 302.364502 10.07 302.385193 10.49 302.619995 9.53 302.760101 10.16 302.810608 9.65 302.859314 9.3 302.931793 8.55 303.055695 9.87 303.119904 8.93 303.141998 9.32 303.259888 8.52 303.295898 9.92 303.345398 16.76 303.559387 9.75 303.61441 9.48 303.635986 9.11 303.811493 10.24 303.902008 8.48 304.100891 11.71 304.164612 9.08 304.375214 8.1 304.432709 8.4 304.903992 19.57 305.411285 8.8 305.708008 8.52 305.908386 9.11 306.053406 8.4 306.1203 8.75 306.201508 9.55 306.289307 8.63 306.30899 9.46 306.384308 18.860001 306.484711 8.9 306.560211 8.77 306.813385 8.9 306.942993 17.08 307.146912 17.82 307.189697 18.58 307.326508 8.62 307.44281 9.25 307.58551 9.97 307.878296 9.54 308.048004 8.53 308.201996 8.5 308.225403 8.5 308.569092 9.2 308.889191 9.48 308.968994 9.21 309.006714 19.34 309.033813 9.63 309.094391 8.72 309.427094 8.15 309.45639 8.44 309.681305 9.26 309.723694 8.44 309.97699 9.08 310.102997 18.719999 310.355591 17.41 310.435699 8.26 310.463806 9.38 310.618713 22.629999 310.833313 9.65 310.950806 8.5 311.189301 9.68 311.247009 11.42 311.395508 11.26 311.482788 9.37 311.754913 8.78 311.782288 8.66 312.014099 8.3 312.074188 9.0 312.261292 9.65 312.34491 9.02 312.423889 9.16 312.618408 8.37 312.667297 9.05 312.917786 9.78 313.16629 8.58 313.31311 9.54 313.381287 10.49 313.403503 8.25 313.42691 8.09 313.454498 18.129999 313.710297 9.96 313.872803 9.95 313.899414 9.69 314.2229 9.31 314.293701 8.55 314.333405 18.35 314.429993 8.82 314.453888 9.22 314.724304 8.83 314.764404 10.44 314.909302 9.35 315.095886 8.29 315.1409 9.07 315.223602 8.42 315.394012 17.9 315.424988 9.46 315.650909 9.65 315.841888 7.95 316.006989 8.99 316.044312 10.26 316.107208 11.28 316.180206 9.27 316.205505 8.34 316.308105 7.8 316.39151 28.75 316.517395 9.88 316.821686 8.32 316.880188 18.790001 316.913513 9.94 317.312286 8.4 317.452789 8.32 317.554901 8.47 317.660797 9.89 317.682709 8.34 317.719696 8.5 317.791595 11.33 317.872986 18.120001 317.916687 9.4 317.948303 26.74 318.287201 8.43 318.502289 10.02 318.568115 9.92 318.628387 8.44 318.712891 8.33 318.994812 8.27 319.100189 9.1 319.247711 8.93 319.317413 8.7 319.349396 19.9 319.565613 8.86 319.825806 10.28 319.846588 8.27 319.896515 18.809999 320.228607 9.57 320.27771 8.92 320.308594 8.66 320.729797 18.59 320.762909 8.74 320.814209 9.33 320.932404 9.67 321.022186 9.48 321.053711 8.34 321.097992 9.06 321.424896 8.48 321.764191 8.67 322.039886 8.84 322.173706 8.9 322.366913 9.12 322.5625 9.35 322.602814 9.56 322.628204 9.15 322.687897 26.83 322.77121 8.25 323.503998 17.59 323.55899 8.93 323.61319 10.24 323.684814 9.42 323.71991 9.0 323.812714 12.17 323.951691 21.309999 324.058594 10.11 324.082886 8.83 324.145111 18.48 324.411194 10.08 324.458588 8.32 324.579193 11.22 324.772003 9.48 325.328491 8.6 325.370087 10.67 325.416687 8.48 325.479401 8.31 325.547089 27.76 325.913605 8.77 326.023712 10.2 326.1633 9.87 326.341309 250.559998 326.378204 410.179993 326.41571 10.62 326.478485 9.07 326.508911 9.89 326.674011 9.29 326.891113 9.21 326.997986 9.4 327.078888 12.64 327.203491 19.139999 327.381012 170.350006 327.460205 9.34 327.763306 9.71 327.933502 8.76 328.035614 8.9 328.2341 9.26 328.911285 9.07 328.950287 8.71 329.007111 8.84 329.039307 9.37 329.097595 8.45 329.344299 27.459999 329.519806 9.09 329.54599 7.63 329.662201 37.459999 329.916901 10.16 329.975403 10.38 330.068909 9.06 330.225586 8.96 330.543304 9.75 330.640411 8.4 330.688599 17.24 330.84671 8.89 330.945312 9.63 331.160889 10.16 331.36911 10.24 331.842407 11.79 331.953308 9.0 332.264313 11.56 332.303986 17.110001 332.4711 9.74 332.616394 10.08 332.68689 17.870001 332.776703 9.62 332.973114 10.46 333.117889 19.049999 333.480499 22.110001 333.688507 9.03 333.784088 9.4 333.945892 8.64 334.088104 9.41 334.235107 8.75 334.306 8.51 334.400513 10.74 334.608795 7.99 334.951508 9.87 335.180115 8.17 335.372894 10.13 335.80069 8.34 335.907593 8.95 336.075592 17.709999 336.618011 20.309999 336.734711 11.27 336.905701 9.14 337.287506 9.12 337.452606 17.709999 337.704987 8.46 337.959198 7.69 END IONS BEGIN IONS TITLE=CCMSLIB00013940729 PEPMASS=327.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(1-chloro-2-propyl) phosphate (TCPP)_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl INCHI=InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 INCHIAUX=KVMPUXDNESXNOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940729 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940729 SCANS=6948 40.002701 7.82 40.013302 9.05 40.036701 7.43 40.052399 9.62 40.075901 9.3 40.0882 8.5 40.0905 8.35 40.095501 8.83 40.098499 8.43 40.1362 7.71 40.1548 9.2 40.159401 7.46 40.184898 8.46 40.189201 16.42 40.195 7.55 40.198101 9.59 40.205799 9.52 40.2187 7.72 40.230202 7.97 40.231701 8.62 40.242401 8.55 40.261501 7.79 40.265202 7.63 40.271099 7.58 40.273201 8.91 40.285702 7.7 40.3241 7.98 40.324902 7.75 40.333698 8.13 40.3349 7.48 40.3414 7.77 40.343899 6.98 40.344601 7.94 40.354698 8.33 40.356098 7.78 40.360401 9.24 40.363201 7.23 40.367599 7.45 40.375999 8.02 40.380001 8.75 40.383099 7.49 40.385899 9.7 40.398998 7.66 40.402901 8.23 40.4034 7.68 40.409199 7.2 40.4123 6.87 40.418201 7.87 40.429901 24.809999 40.451698 7.51 40.452801 17.549999 40.4538 8.37 40.4562 7.92 40.457298 7.44 40.462601 8.22 40.467701 7.53 40.471401 7.72 40.473598 6.93 40.483601 8.06 40.487099 8.07 40.493099 9.63 40.4991 7.4 40.511299 7.73 40.521999 7.7 40.533199 16.48 40.539101 15.94 40.541698 8.06 40.543701 7.63 40.547798 6.49 40.548599 7.35 40.562199 7.46 40.569099 7.75 40.5807 8.18 40.591099 8.0 40.596401 7.72 40.607101 8.02 40.624199 7.84 40.624699 9.21 40.6297 7.78 40.6465 8.1 40.650101 7.71 40.6544 8.11 40.6581 7.69 40.6591 9.85 40.663799 8.0 40.664799 8.41 40.667 8.1 40.668598 7.81 40.675301 9.18 40.676998 7.81 40.685699 8.22 40.687801 9.5 40.690601 17.51 40.6922 7.98 40.700298 8.35 40.714401 8.09 40.714901 6.91 40.7281 7.97 40.733299 8.49 40.738998 8.19 40.739498 7.27 40.745701 7.71 40.760502 8.61 40.763599 9.35 40.777199 7.99 40.777699 8.08 40.786499 7.7 40.790401 8.36 40.7957 7.67 40.798698 9.76 40.803001 8.12 40.8064 8.93 40.817001 8.72 40.8181 8.22 40.8288 7.54 40.832802 7.69 40.8367 8.79 40.852402 9.01 40.852901 12.13 40.871899 8.99 40.875401 14.69 40.881199 7.81 40.892399 8.17 40.896599 7.99 40.9077 8.43 40.916901 9.53 40.923801 7.73 40.926998 8.21 40.951801 8.21 40.952499 8.69 40.955399 7.94 40.959599 8.12 40.961102 16.059999 40.965 7.53 40.969002 7.32 40.9711 7.16 40.990002 7.95 40.993401 9.08 40.996101 8.26 41.005798 8.38 41.008499 9.44 41.014301 7.16 41.023899 8.17 41.0312 7.89 41.0383 6591.97998 41.0401 7.5 41.0466 9.46 41.061199 7.71 41.062199 8.22 41.0662 8.32 41.0681 7.28 41.086601 7.78 41.0896 7.45 41.1105 15.23 41.114101 7.19 41.124699 8.94 41.125 7.43 41.133801 7.74 41.137299 8.52 41.1502 9.17 41.150799 8.7 41.153301 7.84 41.155399 8.13 41.157398 7.69 41.178001 7.99 41.1838 7.48 41.186501 7.89 41.192001 6.49 41.222 17.790001 41.229 14.94 41.229801 8.46 41.232899 7.22 41.2393 8.84 41.2598 14.41 41.278099 8.94 41.2915 8.62 41.294399 6.95 41.3186 7.76 41.3195 10.29 41.322399 8.13 41.344601 7.74 41.359699 7.86 41.365299 10.36 41.369499 8.31 41.369999 7.35 41.3722 7.74 41.3755 7.49 41.396702 14.79 41.4006 8.78 41.404499 8.24 41.413502 8.34 41.4366 6.86 41.438099 7.45 41.4547 7.76 41.463001 7.24 41.471298 7.58 41.474201 7.51 41.475899 7.27 41.476898 8.74 41.477501 7.73 41.504501 7.91 41.5079 8.31 41.5098 8.24 41.511299 9.27 41.5159 7.56 41.526699 6.93 41.531898 7.6 41.545399 7.2 41.5485 7.4 41.553501 18.32 41.557701 7.88 41.567799 7.45 41.568901 8.93 41.569302 7.16 41.574501 7.65 41.575699 8.47 41.576698 15.94 41.578499 7.24 41.579102 7.36 41.580002 9.71 41.580299 8.88 41.584999 17.309999 41.590199 7.87 41.594398 7.62 41.603802 8.09 41.607899 7.74 41.615398 8.81 41.622299 15.93 41.623001 16.73 41.623402 6.83 41.632401 10.19 41.634998 7.96 41.6502 10.28 41.6633 7.73 41.686501 14.8 41.698299 9.55 41.6991 16.700001 41.702202 15.86 41.706299 7.66 41.708599 9.23 41.718102 7.95 41.7323 8.19 41.736099 7.87 41.745098 8.25 41.751801 9.12 41.765701 8.48 41.768501 8.49 41.784199 8.74 41.789799 7.7 41.792301 8.11 41.811199 15.25 41.8172 8.83 41.821999 8.14 41.827202 8.19 41.833199 7.77 41.833801 7.95 41.8349 8.21 41.8372 8.66 41.841499 8.55 41.850601 7.99 41.8545 8.16 41.8568 7.48 41.857399 7.38 41.8577 7.64 41.8643 11.62 41.877499 7.7 41.887901 15.41 41.8899 8.42 41.891399 8.49 41.892502 8.87 41.8941 7.62 41.8955 7.83 41.904499 10.08 41.906601 8.31 41.912899 9.44 41.932098 7.53 41.936501 8.32 41.942501 7.76 41.944599 8.62 41.945099 7.43 41.947201 7.31 41.948799 16.299999 41.9617 16.219999 41.963402 8.42 41.972698 8.71 41.973999 9.19 41.975101 19.129999 41.980999 7.73 41.9907 7.8 41.993401 8.52 41.9939 8.07 42.007599 7.52 42.0098 8.17 42.019901 7.19 42.0256 17.030001 42.033901 7.88 42.036499 7.64 42.0383 8.56 42.043701 16.379999 42.055801 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303.259705 7.78 303.453094 8.38 303.541595 17.9 303.644806 9.82 303.686615 9.53 303.800995 9.28 303.9422 8.56 303.980591 10.23 304.336212 18.67 304.364685 8.43 304.450714 9.02 304.477386 8.75 304.522797 8.56 304.574097 20.43 304.756714 8.63 305.008911 9.67 305.548309 9.03 305.960114 9.23 306.018707 8.27 306.076599 9.26 306.106598 10.73 306.128998 19.459999 306.427307 7.69 306.493286 10.44 306.577606 8.98 306.641815 18.32 306.721405 8.51 306.846893 11.49 306.890198 9.39 306.915405 9.25 307.041901 16.139999 307.147491 8.6 307.2229 17.280001 307.286407 8.62 307.321289 8.21 307.367004 9.99 307.496307 10.89 307.605194 8.9 307.668915 8.26 307.716705 9.04 308.06311 10.22 308.116699 9.14 308.342712 18.91 308.556793 8.28 308.667511 10.42 308.689392 9.53 308.837189 8.99 309.21701 9.22 309.269989 9.27 309.375092 19.120001 309.426697 9.69 309.547485 8.73 309.743286 8.95 309.893707 8.22 310.375214 8.6 310.445709 17.02 310.551514 7.85 310.600708 10.44 310.651215 8.66 310.998108 8.6 311.057892 9.47 311.116211 8.35 311.267395 17.33 311.447906 9.76 311.478088 9.36 311.504791 8.68 311.877686 9.34 312.049591 23.0 312.138702 8.91 312.240112 7.87 312.267609 17.809999 312.392212 8.96 312.419006 8.71 312.548309 8.73 312.649292 9.0 312.833191 8.51 312.8591 10.12 313.018707 9.83 313.05899 9.31 313.129211 9.36 313.173096 19.440001 313.237488 8.21 313.266998 9.1 313.290497 10.2 313.333405 8.35 313.395508 17.139999 313.446014 9.33 313.631989 10.88 313.820099 9.5 313.863007 8.45 314.196991 8.8 314.234009 8.77 314.455597 8.59 314.477814 9.14 314.517212 19.860001 314.797699 9.13 314.850006 8.86 314.973389 10.27 315.199799 9.72 315.227905 10.03 315.254303 9.86 315.289001 8.52 315.40329 8.72 315.680298 19.870001 315.877594 9.3 316.091492 9.79 316.234406 10.68 316.286194 10.06 316.312195 8.76 316.476807 9.35 316.664795 8.28 316.689301 8.6 317.099915 9.67 317.313293 21.110001 317.350891 8.32 317.404114 9.01 317.450409 9.6 317.530396 9.82 317.555298 8.91 317.76181 8.81 317.798492 8.16 317.852814 10.2 317.914795 16.93 318.393097 10.94 318.659302 8.4 318.704315 17.77 318.810608 8.93 318.839905 9.65 318.933594 8.05 318.962799 8.89 318.995087 20.75 319.123596 9.26 319.22879 8.57 319.367493 8.29 319.403595 28.549999 319.700287 8.98 319.833496 19.51 320.11441 19.25 320.225403 9.88 320.277008 9.64 320.550415 19.82 320.795197 8.7 320.991699 9.25 321.088013 9.85 321.156799 9.82 321.259399 18.73 321.504303 8.69 321.856812 8.85 321.989288 9.22 322.296906 17.530001 322.50531 8.48 322.728302 8.5 323.003601 9.99 323.412994 8.55 323.501312 10.25 323.602997 8.72 323.991791 9.31 324.080597 17.120001 324.680511 8.98 324.866699 10.31 324.900787 8.84 325.13501 18.42 325.179199 9.34 325.548889 18.33 325.725006 9.5 325.808502 8.99 326.044891 11.13 326.172913 8.88 326.375397 9.81 326.451813 8.8 326.591492 8.4 326.768311 9.31 326.984314 9.9 327.01239 10.13 327.062103 8.73 327.086914 8.88 327.2005 9.14 327.27829 9.5 327.913513 8.88 327.95929 9.73 327.998108 10.13 328.270691 9.99 328.617188 9.02 328.768494 18.34 329.041901 18.33 329.134888 8.05 329.368805 10.2 329.397003 8.91 329.585785 9.38 329.752014 8.74 329.797699 9.13 330.072601 17.33 330.288513 9.61 331.412109 9.59 331.785889 8.9 331.839111 9.87 332.087311 8.28 332.305695 8.59 332.511292 19.290001 332.693512 17.6 332.729614 8.72 332.841187 9.23 332.885193 9.09 333.01059 8.45 333.275299 11.06 333.373291 9.03 333.459991 8.79 333.533905 8.79 333.572205 10.17 333.735901 9.54 333.773102 10.15 333.805695 10.45 334.536285 8.49 334.707886 8.7 334.931793 9.24 334.9776 10.19 335.372101 9.33 335.623199 21.200001 335.687988 9.6 335.896088 9.03 336.052704 8.78 336.086212 9.38 336.232513 9.5 336.370789 18.67 336.4086 9.36 336.476013 9.16 336.503296 8.34 336.560608 9.3 336.620789 8.36 337.033386 7.76 337.132202 8.89 337.23111 9.42 337.281006 9.29 337.412506 8.58 337.564514 8.78 337.625885 9.83 337.670685 9.25 337.884888 8.69 337.971985 17.610001 END IONS BEGIN IONS TITLE=CCMSLIB00013940730 PEPMASS=327.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(1-chloro-2-propyl) phosphate (TCPP)_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl INCHI=InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 INCHIAUX=KVMPUXDNESXNOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940730 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940730 SCANS=6949 40.017899 7.7 40.020401 8.42 40.0215 7.63 40.0382 16.469999 40.051102 7.87 40.053501 9.21 40.055199 7.77 40.077301 9.79 40.0811 9.44 40.0937 8.01 40.16 7.59 40.1646 7.42 40.1861 8.58 40.192699 7.61 40.198299 7.63 40.199501 8.32 40.205601 8.16 40.219299 7.0 40.225601 8.12 40.228298 9.74 40.232201 7.22 40.237099 7.08 40.244499 7.39 40.253101 9.13 40.253899 8.07 40.258499 7.79 40.265499 9.21 40.271599 8.23 40.2789 7.55 40.2826 7.52 40.287601 8.27 40.293098 16.129999 40.294998 7.83 40.298302 8.12 40.3144 8.75 40.319401 8.28 40.3241 9.5 40.331699 9.01 40.334099 7.62 40.343601 6.79 40.356701 8.0 40.358601 7.49 40.360199 7.73 40.3764 7.27 40.3778 7.27 40.378399 6.89 40.3927 7.79 40.398998 7.0 40.4016 8.58 40.4109 8.09 40.416401 7.98 40.4174 25.41 40.417801 9.14 40.421398 7.99 40.421799 9.54 40.4286 7.91 40.437698 8.18 40.443199 7.01 40.451199 7.24 40.455898 7.89 40.458099 8.46 40.463299 8.27 40.470901 7.32 40.473499 8.48 40.478699 8.54 40.4855 7.51 40.4902 7.55 40.498501 7.97 40.5023 8.07 40.507999 8.76 40.5126 7.57 40.5149 8.09 40.538101 7.46 40.539398 10.45 40.5467 9.76 40.549801 7.71 40.550999 9.21 40.5574 8.96 40.559299 8.46 40.5602 8.8 40.563599 7.67 40.570599 7.87 40.571701 8.12 40.573399 8.5 40.5812 8.01 40.5844 8.2 40.584999 7.84 40.585701 9.38 40.588299 7.98 40.589199 8.3 40.595402 8.79 40.5984 7.74 40.602402 7.26 40.605499 7.56 40.6311 7.93 40.632099 15.52 40.633598 8.02 40.6366 7.99 40.6395 8.22 40.6451 8.49 40.648399 8.19 40.6576 8.44 40.666199 7.22 40.681702 8.57 40.684898 6.94 40.7019 7.43 40.7104 8.38 40.7188 7.61 40.719398 7.95 40.720001 7.69 40.734402 6.65 40.736599 10.7 40.7425 7.16 40.744499 7.05 40.752102 7.64 40.7593 7.59 40.7612 9.13 40.764702 7.24 40.776402 7.52 40.780899 7.11 40.7817 8.13 40.7883 8.9 40.7892 8.44 40.801601 8.39 40.807499 8.24 40.810299 8.11 40.814098 8.63 40.817101 8.37 40.8214 15.08 40.830898 8.64 40.831299 6.85 40.833801 7.91 40.8349 7.77 40.8414 8.59 40.8447 7.56 40.845699 8.19 40.8521 7.35 40.857899 6.97 40.861801 7.22 40.864399 8.79 40.868401 8.01 40.8689 8.14 40.890099 16.09 40.899101 7.44 40.910198 16.5 40.912998 10.34 40.918499 7.81 40.935398 7.51 40.940102 7.69 40.948002 6.78 40.954601 7.95 40.9604 8.21 40.961102 41.540001 40.971199 8.14 40.983299 8.34 40.984402 7.54 40.9911 7.78 40.997398 7.24 41.000099 10.43 41.002899 7.95 41.010899 7.75 41.013199 16.389999 41.0158 8.67 41.026699 9.31 41.0383 10159.969727 41.0504 7.61 41.0518 7.42 41.052399 7.71 41.059399 8.88 41.078098 7.25 41.082199 8.89 41.096199 27.290001 41.099899 10.06 41.102901 7.15 41.108898 8.2 41.115299 8.2 41.122002 8.74 41.124901 14.31 41.128201 7.14 41.129601 8.02 41.1366 6.7 41.138599 7.89 41.151699 9.67 41.1539 16.4 41.168499 8.1 41.170399 6.98 41.1786 8.3 41.186401 8.9 41.187401 7.68 41.2033 7.89 41.206799 7.76 41.219601 8.09 41.2201 8.42 41.2463 7.74 41.252102 8.39 41.2537 8.53 41.264801 9.19 41.267899 8.72 41.276699 16.52 41.285 7.4 41.286098 6.76 41.2901 8.32 41.293499 7.55 41.295799 7.96 41.309601 8.36 41.310101 7.53 41.312302 8.5 41.321201 8.05 41.321999 9.97 41.324001 8.83 41.333401 8.04 41.340599 7.75 41.356998 15.0 41.368099 9.0 41.380001 8.5 41.3895 8.47 41.389999 7.4 41.396 6.91 41.407101 9.39 41.410599 7.08 41.424301 7.07 41.4249 7.67 41.425598 16.17 41.429798 8.23 41.437099 7.43 41.439999 9.11 41.4473 9.39 41.4501 8.05 41.455799 7.27 41.459 7.53 41.465599 8.57 41.467201 8.58 41.477001 8.78 41.481201 9.6 41.4828 6.94 41.489201 7.5 41.492699 8.32 41.495701 7.98 41.507702 7.2 41.517799 6.75 41.528301 8.61 41.534401 8.06 41.542702 8.72 41.552601 8.64 41.554001 8.27 41.556 8.99 41.566101 7.92 41.569302 10.43 41.585602 8.76 41.586498 9.31 41.588299 7.63 41.5989 8.52 41.601002 7.91 41.6105 7.51 41.613998 7.37 41.6255 7.85 41.629398 8.15 41.629799 7.34 41.6367 7.18 41.6385 24.290001 41.639198 16.049999 41.650299 7.24 41.6535 7.85 41.6558 6.82 41.658501 7.8 41.676498 7.69 41.680901 7.23 41.699402 7.82 41.710899 8.9 41.721901 7.16 41.7243 8.34 41.725899 10.01 41.726898 9.2 41.727699 7.88 41.7323 8.81 41.735001 9.1 41.737 7.11 41.737801 8.22 41.754002 8.7 41.761902 7.37 41.772301 7.82 41.7761 8.45 41.7803 15.44 41.782799 7.41 41.785099 18.889999 41.7906 7.18 41.806599 7.61 41.812099 7.09 41.843102 9.55 41.846401 7.86 41.855202 9.84 41.863602 7.51 41.8694 7.91 41.8708 7.37 41.871601 8.73 41.898201 8.6 41.913898 8.31 41.921501 8.37 41.936298 8.95 41.938202 9.88 41.949799 7.53 41.963799 8.45 41.968399 6.92 41.984901 10.52 41.9883 7.04 41.991299 8.58 41.997601 8.33 42.0079 8.49 42.0093 8.2 42.012001 15.3 42.021599 8.27 42.023701 7.49 42.0266 8.01 42.028301 8.54 42.037201 8.67 42.044102 7.55 42.0453 7.25 42.056499 7.68 42.057999 8.86 42.060001 8.13 42.0644 7.87 42.065201 8.44 42.073799 8.46 42.080399 8.01 42.090698 8.42 42.0989 9.2 42.105099 15.65 42.105999 16.799999 42.117699 7.59 42.1366 8.61 42.153 7.99 42.157001 9.18 42.164101 7.66 42.1744 8.21 42.176399 8.42 42.176899 7.84 42.1824 7.12 42.207802 7.76 42.209099 9.19 42.210899 7.99 42.221199 8.06 42.222401 8.23 42.238899 15.43 42.242901 8.54 42.2481 7.66 42.250099 8.13 42.262199 7.28 42.271999 8.57 42.273201 7.39 42.276001 9.92 42.286701 8.47 42.2873 6.95 42.2953 7.82 42.298801 8.12 42.306599 8.0 42.314999 10.9 42.319 8.77 42.322498 7.65 42.331902 8.03 42.333199 7.52 42.344101 7.88 42.351898 8.47 42.3526 7.59 42.353901 9.44 42.363701 9.63 42.367298 9.65 42.370998 7.5 42.375702 8.71 42.395802 8.25 42.399101 8.88 42.407001 15.68 42.410702 7.63 42.4179 7.85 42.435902 14.91 42.437599 7.95 42.4389 7.64 42.443199 8.53 42.445801 8.87 42.446701 8.38 42.449299 7.95 42.4519 8.53 42.4603 7.52 42.463902 7.91 42.4669 8.43 42.470001 9.31 42.476299 7.52 42.4814 7.3 42.4837 8.35 42.497799 7.57 42.512501 9.67 42.532001 7.64 42.5387 8.03 42.5518 8.13 42.554001 9.07 42.556301 8.01 42.558201 8.43 42.5728 7.44 42.575298 9.99 42.585701 7.36 42.591599 7.21 42.593102 7.73 42.594299 8.62 42.5952 7.38 42.602299 8.15 42.608398 7.87 42.612801 9.77 42.621101 8.72 42.622398 7.59 42.627499 8.35 42.639198 8.2 42.643101 9.41 42.648102 7.67 42.6525 8.77 42.666 7.81 42.677101 7.49 42.678299 9.13 42.694901 7.98 42.701401 8.83 42.7057 8.17 42.713699 7.74 42.743999 7.96 42.771 8.22 42.7742 8.53 42.780899 8.0 42.784901 8.64 42.791901 7.65 42.797401 8.8 42.798302 7.47 42.799 8.63 42.802898 7.65 42.803398 7.93 42.807999 7.6 42.816299 7.87 42.8176 7.9 42.822399 8.45 42.8293 8.95 42.8349 8.39 42.839298 7.29 42.845299 7.68 42.848999 8.72 42.8564 7.45 42.857899 8.37 42.862801 9.64 42.872299 8.32 42.8806 8.14 42.8867 8.62 42.8881 8.32 42.8997 8.04 42.908401 16.700001 42.909698 10.25 42.914001 8.31 42.920101 7.66 42.923698 7.86 42.928501 8.84 42.934898 7.39 42.9515 8.18 42.956299 7.64 42.956902 7.3 42.958401 20.360001 42.964199 8.1 42.965099 8.98 42.968498 7.92 42.972 6.5 42.977001 8.77 42.9869 7.8 43.0121 9.23 43.017601 1635.52002 43.0256 7.67 43.0471 8.54 43.049198 7.71 43.054001 1110.359985 43.055801 8.78 43.056599 7.47 43.069698 8.07 43.071999 7.48 43.073601 25.530001 43.077499 7.32 43.084202 8.7 43.085499 17.540001 43.099098 8.58 43.107498 8.08 43.122398 8.74 43.124001 9.06 43.134499 22.309999 43.152599 8.12 43.155602 8.54 43.161701 7.66 43.165401 9.24 43.167801 15.14 43.168701 7.92 43.188202 7.89 43.193501 8.56 43.197601 8.51 43.200401 8.0 43.220901 8.11 43.222401 7.64 43.230099 7.73 43.2547 8.01 43.259899 8.98 43.262699 7.71 43.2691 8.16 43.285999 7.54 43.294102 7.75 43.305401 8.39 43.312801 8.03 43.316002 7.72 43.3214 7.57 43.3312 7.38 43.337299 7.51 43.344101 9.63 43.373001 8.11 43.377201 7.34 43.422798 15.31 43.423801 8.1 43.4282 7.21 43.430199 8.24 43.433102 7.87 43.443699 8.54 43.446899 8.33 43.455898 8.18 43.459499 8.04 43.4744 8.04 43.477402 7.91 43.497398 7.37 43.500198 7.5 43.5019 9.93 43.502899 8.43 43.5075 7.87 43.5163 8.17 43.520901 7.93 43.530499 8.04 43.539101 9.61 43.540798 8.02 43.548698 10.51 43.5541 7.14 43.557201 8.04 43.568802 15.34 43.582199 8.04 43.588299 15.7 43.591202 7.48 43.607899 7.71 43.6106 8.26 43.6231 8.09 43.627102 7.81 43.6357 9.45 43.637501 9.01 43.6465 10.65 43.650902 7.45 43.654598 8.89 43.6679 8.57 43.6763 9.57 43.686901 7.58 43.709599 23.299999 43.7318 10.48 43.7341 8.3 43.7444 8.5 43.750999 9.71 43.751598 9.14 43.754799 7.13 43.756401 8.49 43.763401 8.66 43.7649 10.28 43.791302 7.2 43.810799 8.68 43.831799 8.34 43.838902 7.99 43.8424 8.4 43.855202 8.52 43.8563 8.82 43.882999 9.11 43.884998 9.46 43.897202 8.23 43.906601 8.23 43.910198 9.3 43.928799 7.74 43.932201 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245.621094 9.11 245.655304 8.69 245.796997 9.33 245.915298 8.6 245.948303 9.19 245.966095 9.28 246.098404 8.42 246.115097 8.57 246.218796 8.93 246.280701 9.53 246.483597 8.71 246.520599 10.5 246.584198 10.23 246.759399 17.18 246.7798 8.0 246.895996 7.94 246.922195 9.08 247.079803 8.17 247.162903 7.95 247.290695 11.75 247.309998 8.81 247.489197 8.03 247.513306 8.46 247.559097 8.39 247.6185 8.95 247.676804 9.04 247.714996 8.82 247.908295 9.5 247.986206 9.33 248.015198 10.5 248.037598 9.98 248.082794 8.98 248.108994 8.25 248.131195 22.540001 248.226303 10.08 248.302704 8.51 248.360199 19.299999 248.3797 9.31 248.436798 8.53 248.587906 8.52 248.712906 9.51 248.802094 9.77 248.936295 8.94 249.110596 8.19 249.144806 8.43 249.212097 8.09 249.369705 8.88 249.397293 9.03 249.428101 8.51 249.445404 10.71 249.470596 8.75 249.610107 8.69 249.682205 9.11 249.793198 10.22 249.821503 8.71 249.855896 9.13 249.940796 10.0 250.003403 9.2 250.338394 10.13 250.368103 9.15 250.580093 9.99 250.637894 8.21 250.704895 10.34 250.735596 17.4 250.859894 8.75 250.904694 8.51 250.965195 8.64 251.038605 9.0 251.149506 8.24 251.188797 9.72 251.250504 18.860001 251.372299 8.1 251.460907 11.71 251.590897 9.12 251.616104 8.28 251.690598 9.79 251.731094 8.97 251.822006 8.16 251.9104 9.68 252.264206 9.24 252.367294 8.75 252.651093 8.35 252.686005 9.04 252.938293 9.5 252.984299 8.54 253.018799 9.56 253.234406 9.4 253.382797 8.53 253.654999 17.26 253.678406 9.75 253.711395 11.59 253.809906 17.09 253.938797 8.32 253.965302 9.89 254.038193 8.63 254.082397 9.29 254.095505 9.03 254.192795 8.74 254.229797 10.69 254.2798 9.67 254.595703 8.62 254.720596 9.11 254.820694 10.79 254.848907 8.5 254.988098 7.89 255.009995 8.29 255.055695 9.46 255.080795 8.95 255.119598 9.72 255.171494 16.83 255.309204 9.75 255.518005 15.79 255.945007 9.24 256.061493 18.74 256.129211 9.88 256.193115 10.02 256.609894 8.51 256.834412 9.2 256.927002 9.13 256.989594 8.29 257.175598 7.96 257.312897 8.68 257.544586 27.389999 257.908112 8.78 257.96991 8.39 258.39801 8.84 258.530304 9.91 258.639893 9.79 258.664612 8.5 258.693298 8.8 258.826904 9.97 258.852814 8.68 258.903412 9.03 259.020203 10.04 259.068115 9.74 259.134094 9.18 259.251312 8.46 259.272308 10.06 259.502411 8.81 259.646912 8.2 259.803986 8.34 259.91629 8.9 260.6185 10.23 260.674194 8.81 260.962311 8.81 261.189301 8.27 261.343201 8.99 261.525085 18.389999 261.694214 8.83 261.78421 17.200001 261.875092 8.92 261.975708 10.19 262.273804 9.99 262.310303 9.87 262.395111 9.3 262.455414 8.43 262.535614 8.97 262.790009 8.89 263.0896 8.86 263.143799 10.55 263.182587 11.24 263.36911 10.06 263.444794 9.35 263.468597 18.08 263.525391 9.59 263.663605 8.7 263.719604 9.03 263.753815 11.01 264.014709 8.91 264.170685 8.4 264.281311 8.62 264.447906 8.48 264.696686 8.34 264.762909 18.129999 264.785706 8.58 265.003296 8.68 265.024506 10.38 265.211914 9.11 265.253601 9.27 265.540588 8.54 265.664795 9.25 265.905396 9.29 265.964905 9.29 266.329315 9.64 266.446198 9.34 266.591888 18.700001 266.687012 17.219999 266.859589 26.299999 266.884613 18.49 266.902496 9.31 266.998199 10.22 267.157501 9.54 267.32489 8.22 267.35379 9.67 267.653015 10.91 267.870209 11.17 268.025391 8.19 268.139496 8.53 268.341888 8.46 268.377289 20.129999 268.614014 9.63 268.63739 9.4 268.742889 9.1 268.818298 8.96 268.890808 9.61 269.129913 9.48 269.217896 10.99 269.251892 10.17 269.381287 11.27 269.424194 8.92 269.496704 17.48 269.534607 8.56 269.625488 9.25 269.644287 8.47 269.753693 7.56 269.863312 8.19 269.887207 9.78 270.174713 9.85 270.464294 19.5 270.526398 9.79 270.725891 26.98 270.804199 9.34 270.852997 9.42 270.911804 9.39 270.960999 7.84 271.098907 9.2 271.153503 8.79 271.229309 8.94 271.253113 9.6 271.275391 19.799999 271.302399 19.09 271.400909 10.83 271.463898 18.42 271.579498 8.64 271.807709 19.120001 271.967407 17.950001 272.043701 9.82 272.378906 45.880001 272.727814 27.110001 272.776306 9.27 272.873688 10.19 272.976898 18.629999 273.081909 10.33 273.120605 9.02 273.144287 27.48 273.270203 9.17 273.320007 10.17 273.348389 9.02 273.428986 9.1 273.560913 9.32 273.750488 18.219999 273.811005 8.9 273.985413 9.1 274.184387 8.08 274.334686 17.15 274.685089 10.37 274.706085 9.47 274.867615 8.06 275.078094 9.06 275.098297 8.76 275.179688 18.16 275.196594 9.65 275.249603 8.49 275.319214 8.83 275.595215 29.139999 275.612488 8.58 275.720795 8.43 275.873108 10.36 275.933502 8.77 276.05069 9.34 276.2565 10.08 276.381897 27.59 276.438812 18.549999 276.608307 8.8 276.672913 8.93 276.689911 9.18 276.723389 9.19 276.919312 9.47 276.969604 8.37 277.02829 8.33 277.174591 10.58 277.271698 18.34 277.316498 8.61 277.371399 18.51 277.644287 17.389999 277.693787 7.95 277.809906 9.24 277.891907 9.09 278.107086 9.2 278.162506 9.33 278.354492 10.41 278.460785 8.32 278.560211 9.32 278.859314 9.02 279.041992 8.88 279.146088 8.37 279.1698 9.11 279.220215 10.52 279.276215 8.68 279.298187 9.73 279.371002 7.62 279.466797 10.14 279.696808 8.14 279.919189 8.13 280.144012 8.61 280.240112 9.34 280.396301 8.36 280.538696 8.63 280.609497 8.52 280.644287 8.5 280.667694 8.7 280.779114 8.86 280.800507 19.93 280.89621 8.82 280.9534 9.25 281.032104 10.1 281.066986 9.49 281.098114 17.35 281.171112 9.06 281.235107 9.14 281.341492 9.3 281.388702 18.15 281.519592 10.29 281.579712 8.68 281.608185 17.639999 281.727905 8.88 282.0 9.49 282.036713 8.43 282.194794 8.27 282.221191 8.83 282.358398 9.06 282.59201 8.68 283.210785 8.24 283.297302 9.25 283.465515 8.76 283.482391 16.110001 283.504211 9.33 283.717987 9.18 283.856812 9.0 284.041901 8.08 284.06131 9.19 284.089691 9.92 284.340515 9.68 284.379913 9.33 284.712006 8.89 284.773407 17.709999 284.794189 9.84 284.868195 18.4 284.954712 25.709999 285.05661 8.79 285.123901 9.68 285.152893 17.540001 285.212189 7.99 285.26001 10.59 285.558899 27.299999 285.601196 9.76 285.625214 10.17 285.690186 10.33 285.718292 21.57 285.820312 9.37 286.18689 9.49 286.296997 7.82 286.545807 9.67 286.631805 10.04 286.803314 10.78 286.853485 9.28 286.941803 9.4 287.042786 8.88 287.250305 9.2 287.312988 9.85 287.742493 9.59 287.832397 8.75 288.115692 9.23 288.272614 8.31 288.371185 8.94 288.421692 8.86 288.589386 17.91 288.795807 9.22 288.887787 9.57 288.983887 8.6 289.258606 8.44 289.475891 8.36 289.5867 8.58 289.710114 10.98 289.732513 9.59 289.795288 10.42 290.020813 9.5 290.090515 8.9 290.188812 8.75 290.232605 19.0 290.403015 8.66 290.639801 8.82 290.781097 10.2 290.812012 8.99 290.898193 8.54 291.061401 19.07 291.159485 10.49 291.222809 30.01 291.329895 9.64 291.56189 10.35 291.666992 8.86 291.824402 17.629999 291.877106 17.709999 291.918915 8.5 291.939697 26.65 292.041687 7.78 292.073486 7.95 292.20871 9.45 292.269012 11.1 292.384399 8.56 292.566711 8.47 292.637909 10.13 292.890106 9.75 292.956207 9.64 293.293488 9.14 293.548798 9.46 293.700592 9.82 293.861786 8.33 293.883087 8.63 294.227509 17.75 294.337585 8.23 294.634613 19.719999 294.706512 8.79 294.912811 8.96 294.952515 8.59 295.055695 17.5 295.082489 10.06 295.457703 8.85 295.834015 8.13 295.884308 8.63 296.112488 8.77 296.564209 10.12 296.610504 9.38 296.711212 8.63 296.865387 8.81 297.078003 9.13 297.128601 8.06 297.205688 8.23 297.495514 9.2 297.839203 8.73 297.931 9.36 297.991913 19.879999 298.220612 9.07 298.536102 16.809999 298.717285 9.35 298.846008 8.37 298.874115 15.54 298.986603 9.8 299.150787 9.46 299.2724 9.61 299.340912 9.33 299.387299 10.22 299.428894 8.55 299.690796 9.15 299.736298 8.86 299.78299 17.219999 299.886414 8.15 300.004303 9.32 300.082306 9.98 300.284302 9.14 300.328796 9.26 300.387787 9.43 300.440491 9.68 300.764496 8.46 300.832092 8.74 301.221802 19.24 301.256989 8.72 301.381195 8.45 301.475494 9.76 301.518005 17.559999 301.564392 8.51 301.642792 8.69 301.790985 9.24 301.959412 8.49 302.032288 9.99 302.085388 8.25 302.157715 10.93 302.202209 9.08 302.263092 9.19 302.463287 8.68 302.570007 8.53 302.779999 11.97 303.119812 9.31 303.213409 9.17 303.292999 9.46 303.502502 18.42 303.588715 8.92 303.67569 8.84 303.755188 9.89 303.850189 8.69 304.027313 8.62 304.079407 8.24 304.197388 8.32 304.220306 8.61 304.442596 10.31 304.524506 9.09 304.746887 8.46 304.923492 17.93 305.008606 8.54 305.113708 10.05 305.191711 8.56 305.468109 8.83 305.623596 11.6 305.662994 9.43 305.774902 10.28 305.953888 20.290001 305.988098 17.440001 306.047913 8.96 306.236115 8.6 306.29541 28.459999 306.316986 8.97 306.416107 7.8 306.455597 7.81 306.47821 8.3 306.920685 18.219999 306.966187 17.73 307.026703 8.59 307.089111 9.26 307.123413 8.86 307.178986 17.92 307.398102 9.6 307.704895 8.44 307.833405 10.09 307.854095 9.16 307.947205 8.39 308.004211 8.94 308.1091 17.709999 308.184509 8.71 308.283295 11.43 308.353699 8.62 308.493805 8.34 308.548187 11.92 308.696594 8.98 308.721405 9.65 308.830597 8.21 308.928009 9.01 309.048309 8.95 309.087708 17.629999 309.221405 9.2 309.283203 10.59 309.366913 10.68 309.391296 8.11 309.420807 7.77 309.537903 28.32 309.570496 9.06 309.825806 8.96 309.854797 10.26 310.311401 8.43 310.467896 9.58 310.517212 8.96 310.741699 9.16 310.892395 8.34 311.081207 9.64 311.153992 9.25 311.325897 10.77 311.498688 8.83 311.596497 9.66 311.927002 8.54 312.081085 9.95 312.124695 17.85 312.247803 10.74 312.433594 9.05 312.590393 10.28 312.647797 9.02 312.799286 9.61 312.938904 8.77 313.242615 8.21 313.330109 17.299999 313.55899 8.54 313.631714 9.36 313.754089 8.9 313.786011 8.84 314.190491 16.549999 314.210693 9.27 314.304291 11.24 314.408295 8.71 314.447601 9.01 314.476105 9.82 314.537994 17.959999 314.570709 9.35 314.623993 7.52 314.749695 18.940001 314.862213 9.47 314.953003 8.32 315.144287 8.25 315.470215 9.24 315.561005 8.21 315.620514 8.23 316.095886 8.75 316.253601 9.76 316.325592 8.77 316.356506 8.42 316.380493 9.75 316.415588 9.84 317.115204 18.49 317.381012 9.68 317.418213 8.9 317.631989 10.69 317.811401 8.31 317.845001 9.81 317.970795 8.83 318.126312 9.45 318.152008 11.01 318.364899 20.030001 318.677399 8.08 318.792999 9.89 318.966492 12.14 319.178986 8.53 319.276306 9.27 319.497101 8.2 319.710602 9.26 319.821899 9.71 319.975189 8.87 320.027191 19.66 320.109192 8.99 320.259888 10.49 320.334595 19.16 320.405701 17.360001 320.491394 9.68 320.647888 9.69 320.670105 9.78 320.696503 8.96 320.832214 8.15 320.900391 9.77 321.2258 18.690001 321.604797 8.82 321.840088 8.1 321.981201 9.25 322.031006 10.11 322.156799 8.89 322.266907 9.44 322.316803 10.16 322.488708 19.059999 322.865387 7.65 323.668915 13.04 323.938812 9.52 324.121704 9.01 324.1539 9.13 324.214813 8.31 324.3479 9.74 324.460785 8.67 324.496704 9.18 324.741791 8.59 324.829315 9.43 324.976013 9.11 325.471405 9.03 325.667694 9.02 325.787811 9.65 325.922089 8.66 325.978485 8.55 326.141113 9.31 326.255493 9.95 326.867188 8.85 327.354797 10.45 327.466492 9.31 327.566101 19.639999 327.686005 9.27 327.742401 8.5 328.050201 10.19 328.2995 18.809999 328.426392 9.69 328.510895 9.99 328.5867 9.76 328.609711 9.34 328.751587 8.53 328.7883 8.4 328.963593 9.11 329.128387 9.13 329.693115 9.11 329.970398 17.629999 330.201508 8.27 330.244995 10.23 330.324097 8.43 330.6073 11.67 330.653412 8.98 330.790588 9.24 330.831085 20.440001 331.201996 10.25 331.404114 9.17 331.606689 10.32 332.163513 8.58 332.682709 9.73 333.024109 10.28 333.082214 8.19 333.407288 8.68 333.560211 8.79 333.651093 8.48 333.729492 9.58 334.1828 11.86 334.437897 8.73 334.593506 9.08 334.734314 9.43 334.916809 8.16 335.141388 9.37 335.337799 8.65 335.821289 18.620001 335.959198 8.35 336.344604 9.12 336.434387 8.76 336.68689 8.74 336.721191 8.48 336.806885 8.65 336.890991 18.34 336.99231 9.24 337.146301 8.92 337.171814 8.86 337.483704 9.41 337.573792 19.209999 337.834808 9.33 END IONS BEGIN IONS TITLE=CCMSLIB00013940731 PEPMASS=327.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Tris(1-chloro-2-propyl) phosphate (TCPP)_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl INCHI=InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 INCHIAUX=KVMPUXDNESXNOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940731 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940731 SCANS=6950 40.0019 9.13 40.0159 8.8 40.0201 7.62 40.025398 8.82 40.027401 8.05 40.0326 7.77 40.035198 9.09 40.080601 7.77 40.083801 7.76 40.0909 7.34 40.099899 7.77 40.106499 7.29 40.1082 8.11 40.1124 9.8 40.123901 7.38 40.125198 7.35 40.1264 7.46 40.137199 8.34 40.152302 7.36 40.162601 8.57 40.165501 8.92 40.166801 7.83 40.169498 8.76 40.175499 6.44 40.182098 6.94 40.189701 8.52 40.201599 7.43 40.210602 9.15 40.223701 16.559999 40.228802 10.08 40.244801 8.32 40.2467 8.52 40.252201 7.87 40.2766 7.24 40.280499 7.92 40.285099 7.25 40.292599 9.11 40.304901 6.8 40.316101 8.26 40.321301 16.58 40.330799 8.48 40.335701 7.83 40.337898 9.36 40.341702 7.07 40.353901 8.09 40.357201 7.48 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270.330994 9.49 270.745392 8.2 270.950989 9.01 271.204895 8.44 271.244202 9.62 271.336212 10.98 271.68161 8.51 271.700806 37.049999 271.845215 8.78 272.095215 17.09 272.245087 8.99 272.307709 8.55 272.370789 9.35 272.390594 8.59 272.424713 10.01 272.583496 8.07 272.635101 9.11 273.050415 10.16 273.415009 8.59 273.589111 8.88 273.838715 10.94 273.940094 9.28 273.975586 9.63 274.029205 8.65 274.213013 9.53 274.556213 8.85 274.579315 8.86 274.599304 8.45 274.638092 9.22 274.741089 9.05 274.784698 8.37 274.840698 9.98 274.964691 8.82 275.039001 9.2 275.132904 8.55 275.195801 9.16 275.233185 17.41 275.4086 8.37 275.630005 9.67 275.661499 9.97 275.682007 8.93 275.739105 9.52 275.861511 10.4 276.001587 10.47 276.266815 9.62 276.417603 8.79 276.638885 8.6 276.777496 8.36 276.795502 9.01 276.826294 9.09 276.947113 19.08 277.049103 17.469999 277.074585 9.51 277.128815 17.209999 277.1875 8.47 277.290588 10.03 277.320801 9.56 277.473907 10.75 277.724792 9.35 277.843414 8.44 278.112213 8.31 278.39151 9.03 278.670502 8.73 278.746002 8.84 278.950409 11.41 279.014587 8.95 279.131195 9.17 279.236603 10.92 279.409698 9.12 279.517792 9.12 279.536285 9.67 279.727692 7.59 279.852112 9.38 280.16449 8.17 280.209015 16.870001 280.263092 10.59 280.340607 8.61 280.567291 8.19 280.593292 7.76 280.619598 9.19 280.648987 11.3 280.73941 10.5 280.774109 8.83 280.846588 8.39 280.87561 9.14 280.912201 8.67 280.984985 10.38 281.038391 9.09 281.05899 9.41 281.134399 7.72 281.321686 9.31 281.590698 8.28 281.659912 9.01 281.772705 8.51 281.910095 8.8 282.042206 8.7 282.184814 8.02 282.214813 10.65 282.352814 9.01 282.429199 8.82 282.592499 9.4 282.662811 9.26 282.776611 16.17 282.924408 8.76 283.001801 18.32 283.119507 9.03 283.270813 19.01 283.344086 7.84 283.442596 11.47 283.544006 8.65 283.666992 7.73 283.699005 9.75 283.754303 8.81 284.10379 17.08 284.319397 18.41 284.442596 8.07 284.533386 11.68 284.552795 19.450001 284.606689 8.55 285.145599 8.61 285.187012 9.95 285.517303 7.88 285.685089 16.360001 285.989105 8.82 286.049011 18.57 286.119385 8.38 286.320892 9.38 286.433289 9.05 286.480194 9.18 286.850098 18.049999 286.917511 9.65 287.251312 9.9 287.690796 8.06 288.043701 11.11 288.542603 18.469999 288.57251 9.64 288.59201 19.780001 288.692596 8.55 288.815308 8.31 288.876709 18.9 288.979614 9.23 289.079712 8.04 289.247986 17.290001 289.66571 8.38 289.789703 10.17 289.949493 11.95 290.276215 9.15 290.321686 9.46 290.455902 16.75 290.648102 8.93 290.764008 9.62 290.909698 9.46 291.111115 8.65 291.195801 9.26 291.259399 8.58 291.705292 9.3 291.912109 8.56 292.174194 9.06 292.240295 8.26 292.293488 9.01 292.325897 8.69 292.347198 8.02 292.502289 8.49 292.649597 10.94 292.841492 8.87 292.964996 8.91 292.993286 8.64 293.154114 9.2 293.232086 17.98 293.324585 9.93 293.536713 8.32 293.557404 8.86 293.654694 10.07 293.693787 8.41 293.713806 10.12 293.997009 10.41 294.046295 9.12 294.190796 9.7 294.229309 8.5 294.355286 29.450001 294.424713 10.66 294.461914 8.44 294.56311 10.19 294.620697 20.209999 295.157715 17.629999 295.230896 10.56 295.404999 18.709999 295.615692 8.49 295.674194 18.950001 295.846985 10.49 296.180298 10.27 296.8349 9.1 296.914612 9.81 296.974487 9.06 297.035614 8.22 297.154205 9.66 297.283691 10.76 297.342194 10.47 297.774597 17.74 297.792603 18.700001 297.856415 10.77 297.932404 9.23 298.029999 21.059999 298.058105 9.95 298.182098 8.72 298.314392 8.4 298.483002 16.91 298.543091 9.86 298.673798 18.879999 298.929108 8.66 299.045197 16.559999 299.403107 8.81 299.496613 8.96 299.517914 8.1 299.797485 9.74 299.941193 9.02 299.998413 19.85 300.020111 9.38 300.377014 8.71 300.581787 9.22 300.988007 8.31 301.202301 10.69 301.270508 17.940001 301.379303 8.92 301.404907 20.34 302.036713 9.63 302.111298 8.51 302.141815 19.860001 302.215088 9.35 302.299408 27.9 302.458405 18.51 302.488007 9.75 302.639801 10.22 302.841003 17.870001 302.890289 9.91 303.02179 8.94 303.06839 8.7 303.09549 10.17 303.391388 8.41 303.442413 9.13 303.560211 9.3 303.884613 9.24 304.10141 7.59 304.158508 18.41 304.27179 9.03 304.308014 9.81 304.330811 8.88 304.455109 8.66 304.483093 8.29 304.574585 9.25 304.602203 9.52 304.825195 9.93 304.906097 8.77 304.997894 8.63 305.06601 8.33 305.108307 9.0 305.363312 8.61 305.420807 9.0 305.824585 18.15 306.009094 10.27 306.122803 9.68 306.168915 9.03 306.3349 8.95 306.582214 8.67 306.721313 8.95 306.768097 8.88 307.014587 9.51 307.115814 19.25 307.200104 8.74 307.299713 9.88 307.493896 9.55 307.918396 8.79 308.094208 19.290001 308.291199 8.37 308.386902 10.45 308.501495 8.39 308.533691 10.1 308.609711 8.77 308.654297 9.66 308.680786 9.81 308.72699 8.45 308.853394 10.13 308.908813 10.1 308.954712 8.91 309.201202 11.44 309.473694 8.48 309.638397 9.54 309.744293 17.77 310.024292 8.22 310.076813 10.45 310.099213 8.57 310.196198 23.75 310.303894 9.45 310.422302 8.73 310.63559 9.27 310.679291 9.55 310.758301 8.84 311.010803 8.53 311.035492 9.6 311.174103 9.44 311.310791 8.82 311.330688 9.89 311.56369 8.78 311.648895 11.56 311.746704 9.0 311.949799 9.45 312.121002 9.71 312.345795 8.51 312.507812 8.8 312.545593 18.120001 312.620087 8.38 312.897308 9.36 313.044189 9.88 313.18161 9.91 313.250702 9.6 313.375214 8.93 313.410706 8.11 313.456787 7.43 313.558197 9.47 313.920807 9.5 313.999695 9.4 314.091003 10.14 314.205811 10.71 314.258606 8.36 314.431305 8.88 314.496002 9.42 314.622498 8.52 314.670898 7.98 314.706787 8.79 315.155701 8.55 315.247986 9.32 315.73111 10.56 315.897095 8.41 315.962585 8.97 316.280396 18.969999 316.325897 8.67 316.478302 8.8 316.571411 17.99 316.756897 10.56 316.928986 9.11 316.964905 10.77 316.999786 9.24 317.088287 9.5 317.128387 17.93 317.355713 8.11 317.579193 19.51 317.833588 10.11 317.865509 8.66 317.891998 9.53 317.938812 8.32 317.970306 8.96 318.164001 8.87 318.387787 8.34 318.496002 9.5 318.555511 9.19 318.643494 18.200001 318.704895 19.280001 318.923004 8.64 319.156097 10.31 319.22171 10.42 319.441193 8.34 319.501312 9.65 319.587494 9.01 319.638306 10.07 319.759094 9.68 320.001801 8.98 320.046295 17.52 320.388611 9.95 320.413513 9.65 320.475586 8.89 320.553192 9.47 320.707886 9.83 320.92041 19.58 321.059692 10.25 321.18219 18.93 321.209198 8.39 321.369904 9.17 321.40509 11.1 321.629395 8.85 321.665497 9.84 322.174988 9.14 322.218506 8.51 322.309814 10.15 322.487793 17.82 322.804993 9.37 322.850098 18.98 322.94751 8.66 322.989502 8.09 323.026886 8.17 323.160797 17.379999 323.207611 10.14 323.358704 17.41 323.561005 10.24 323.605988 18.790001 323.870605 8.69 323.908905 10.48 324.571289 8.94 324.720398 16.940001 324.956207 8.29 325.198212 17.370001 325.289307 9.3 325.352692 9.84 325.39679 9.18 325.459015 8.49 325.608307 17.799999 325.750214 8.37 325.874786 9.16 325.970703 9.01 326.24881 9.23 326.419098 9.02 326.914307 10.36 327.034912 8.32 327.251892 17.610001 327.322388 8.57 327.58429 30.370001 327.612915 9.36 327.740387 9.76 327.768311 8.46 327.953094 8.5 328.088287 10.2 328.218689 9.72 328.3237 9.66 328.678802 8.73 328.719391 8.26 329.039886 8.12 329.101288 9.78 329.153107 9.29 329.596313 9.16 329.642212 17.77 329.830414 8.95 329.961395 10.21 330.159698 9.36 330.214386 9.93 330.358398 9.49 330.651398 10.17 330.700012 8.89 330.77771 10.24 331.424011 8.12 331.481903 9.48 331.732208 19.450001 331.792603 10.46 331.921204 9.65 331.985687 9.51 332.143188 8.77 332.183014 8.11 332.209808 9.41 332.404602 11.49 332.437988 9.32 332.599701 8.35 332.744202 18.68 333.087402 9.11 333.256805 9.44 333.403412 9.02 333.469604 19.07 333.59079 10.71 333.724396 9.37 333.966095 10.08 334.404694 8.62 334.775299 11.13 334.85321 18.790001 334.897095 9.17 335.029602 25.9 335.272797 8.57 335.553314 18.25 335.960388 8.55 336.051697 10.51 336.149689 9.2 336.204102 9.43 336.437012 10.6 336.483093 8.88 336.535889 10.38 336.723511 9.62 336.768097 11.4 336.820312 7.83 336.901001 8.86 336.924408 9.78 337.132599 8.69 337.171814 9.51 337.358398 10.81 337.412109 8.89 337.707703 10.59 337.825287 8.26 END IONS BEGIN IONS TITLE=CCMSLIB00013940732 PEPMASS=327.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Tris(1-chloro-2-propyl) phosphate (TCPP)_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl INCHI=InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 INCHIAUX=KVMPUXDNESXNOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940732 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940732 SCANS=6951 49.0047 8.48 49.012402 7.48 49.015301 7.34 49.020599 8.13 49.028599 9.03 49.029701 7.58 49.034801 8.58 49.046001 8.41 49.058498 8.94 49.070702 7.67 49.077801 7.53 49.082298 17.870001 49.089199 7.92 49.093102 8.12 49.106602 8.07 49.115501 9.87 49.148998 8.03 49.150799 7.7 49.1563 8.95 49.167599 8.16 49.1716 7.5 49.236198 8.23 49.251801 9.39 49.253799 8.74 49.2761 8.86 49.304798 7.7 49.306 8.23 49.3162 15.35 49.3279 8.42 49.3423 9.82 49.354599 8.21 49.362099 7.32 49.375599 8.88 49.380699 8.42 49.3913 17.82 49.396801 8.69 49.3988 10.06 49.4165 7.98 49.432201 8.51 49.448601 8.04 49.4711 10.68 49.472401 8.46 49.478199 7.33 49.497799 9.08 49.4991 8.34 49.502899 8.59 49.512501 7.54 49.515999 7.82 49.5242 7.88 49.554901 6.96 49.565701 7.21 49.585999 8.19 49.595299 9.04 49.604698 8.19 49.616699 8.06 49.6227 7.61 49.625 8.92 49.6408 8.74 49.662102 8.02 49.7005 7.86 49.7374 9.73 49.748699 7.7 49.785198 7.91 49.786701 9.62 49.792999 8.94 49.7962 7.15 49.7967 8.06 49.812099 8.08 49.827999 8.9 49.8298 8.6 49.840099 8.69 49.8801 7.57 49.889999 9.12 49.900398 9.61 49.9011 16.26 49.908501 8.6 49.9091 9.37 49.912899 8.13 49.915401 8.25 49.921299 9.15 49.947498 9.4 49.950199 9.26 49.955399 8.39 50.012001 7.78 50.014801 10.5 50.0326 8.38 50.034199 8.94 50.0438 17.190001 50.046101 9.57 50.063702 8.67 50.067001 9.42 50.069302 8.48 50.122299 8.66 50.1292 7.7 50.146801 8.43 50.152199 7.97 50.162601 16.5 50.177399 8.96 50.207802 7.97 50.210098 10.7 50.2211 8.68 50.239498 7.13 50.242699 8.81 50.243301 7.43 50.254101 7.87 50.260502 8.52 50.263401 16.66 50.264301 9.66 50.265499 7.7 50.271599 8.04 50.283001 8.47 50.283699 9.53 50.286301 8.9 50.293301 8.77 50.3022 8.69 50.3032 7.94 50.307701 8.95 50.310101 9.07 50.319599 8.98 50.325802 7.99 50.3381 9.58 50.3414 8.86 50.346001 7.69 50.367001 9.24 50.368401 8.22 50.3699 7.83 50.372101 7.52 50.376301 8.47 50.393799 9.48 50.4044 7.71 50.408001 8.35 50.408901 7.95 50.4132 8.9 50.434799 8.14 50.439499 8.96 50.444401 7.61 50.448101 8.07 50.455799 8.41 50.470798 8.28 50.4846 9.3 50.4879 7.79 50.491199 8.73 50.509399 9.82 50.526001 7.35 50.532799 9.27 50.542599 17.42 50.546299 8.82 50.554901 8.24 50.562599 8.54 50.584202 7.95 50.5947 8.03 50.598701 8.04 50.6064 9.02 50.6105 7.02 50.612499 8.32 50.624802 8.3 50.628399 7.54 50.629601 8.09 50.640301 7.6 50.6493 7.83 50.662399 7.56 50.6717 8.14 50.692501 9.01 50.6996 9.04 50.707001 7.32 50.711899 18.42 50.716202 8.87 50.724098 9.01 50.738701 8.77 50.739498 7.92 50.743801 15.91 50.750702 8.49 50.754799 9.05 50.774799 7.82 50.776199 16.790001 50.791199 6.88 50.795502 7.75 50.800499 7.82 50.803299 9.44 50.8064 9.31 50.827 8.05 50.833199 8.02 50.836102 16.110001 50.8438 8.9 50.847698 9.28 50.8493 8.57 50.8521 9.21 50.856899 8.32 50.8582 7.79 50.867901 7.97 50.876801 7.57 50.896702 7.68 50.898998 7.74 50.9048 8.19 50.906399 9.29 50.908298 7.8 50.9342 9.31 50.942699 8.72 50.962101 9.56 50.9674 7.48 50.969398 7.95 50.9804 9.68 51.0061 7.63 51.009998 8.61 51.019798 7.78 51.021599 8.25 51.022598 423.799988 51.024899 9.11 51.026299 10.69 51.049801 8.62 51.052601 9.1 51.054199 8.71 51.055698 8.91 51.057598 8.89 51.070599 8.49 51.0994 8.89 51.1045 8.97 51.124199 9.21 51.128101 9.17 51.132599 7.6 51.1381 9.03 51.151798 9.6 51.160301 8.05 51.1651 8.73 51.180099 8.62 51.2038 9.38 51.2103 9.57 51.216202 8.47 51.2295 15.99 51.2346 8.86 51.2356 8.66 51.241699 8.19 51.250198 8.01 51.258499 9.66 51.277401 8.5 51.3074 8.09 51.335098 7.34 51.3531 18.51 51.360298 9.14 51.372601 7.85 51.379902 9.12 51.383202 7.99 51.3881 8.23 51.395199 7.86 51.398899 9.49 51.405102 7.63 51.409302 7.15 51.412998 9.2 51.418201 9.52 51.431599 9.81 51.440701 7.5 51.444302 8.9 51.453701 8.59 51.4725 7.81 51.478401 8.44 51.488201 8.2 51.499699 8.99 51.519299 8.61 51.520699 9.09 51.524899 9.53 51.541801 9.55 51.559898 10.71 51.560902 9.21 51.5825 7.97 51.630798 9.18 51.642899 8.22 51.661301 7.35 51.666 18.08 51.6964 6.98 51.702702 7.89 51.705601 8.6 51.708099 9.43 51.7383 7.6 51.754299 16.059999 51.756302 8.79 51.764702 7.49 51.7687 16.959999 51.774399 9.68 51.793999 8.09 51.8228 7.69 51.825401 10.05 51.833099 8.56 51.841599 7.75 51.843201 7.98 51.862801 9.62 51.864399 16.940001 51.872002 9.41 51.875599 8.1 51.8979 7.57 51.912498 8.8 51.918598 9.95 51.927502 7.62 51.931099 8.45 51.935902 7.27 51.939499 16.65 51.947201 8.17 51.9492 8.59 51.958099 10.08 51.960098 9.22 51.973301 8.11 51.979 8.44 51.985401 9.1 51.991402 7.98 51.9939 8.72 51.998299 8.66 52.0075 8.07 52.0145 8.15 52.0243 8.7 52.025101 8.27 52.064499 7.9 52.091 8.18 52.1031 8.54 52.121601 8.27 52.123699 8.72 52.125301 7.69 52.128601 7.03 52.162899 7.94 52.1698 7.98 52.170799 16.42 52.180302 8.62 52.190498 8.61 52.193699 7.94 52.196701 9.83 52.2188 8.12 52.223701 8.0 52.240799 8.46 52.244801 8.66 52.266998 8.75 52.2682 8.73 52.280102 8.39 52.2864 9.34 52.3018 9.01 52.312 10.3 52.3246 8.36 52.350601 8.96 52.353802 8.76 52.3615 10.93 52.364201 7.83 52.369999 9.15 52.377701 7.59 52.384102 9.32 52.4114 7.98 52.417999 8.45 52.419201 8.26 52.428799 9.96 52.4473 7.8 52.452202 7.99 52.478298 8.95 52.481602 8.08 52.487701 7.28 52.494099 8.02 52.494801 9.06 52.496201 8.94 52.499401 8.6 52.504799 8.29 52.520401 8.13 52.522099 8.49 52.543098 16.16 52.545799 9.48 52.563 10.5 52.575901 9.4 52.5816 10.14 52.584999 7.97 52.5891 8.13 52.596802 8.3 52.612499 8.13 52.618099 7.8 52.633801 8.54 52.645 8.45 52.655899 9.4 52.661701 6.85 52.667099 9.12 52.687 8.46 52.715801 9.58 52.727798 7.17 52.745201 7.93 52.7463 8.3 52.752102 9.31 52.762901 8.68 52.7663 8.45 52.766998 10.83 52.7677 10.22 52.7705 8.49 52.778 9.11 52.7799 7.92 52.7883 8.8 52.794399 9.95 52.819901 9.49 52.8283 7.49 52.855099 9.93 52.8633 7.01 52.869598 8.55 52.870499 7.74 52.879799 9.26 52.889702 8.52 52.893501 7.61 52.897499 9.06 52.900101 8.79 52.905399 11.35 52.906399 7.67 52.911301 8.5 52.912399 7.14 52.914501 25.719999 52.915501 20.18 52.9165 18.57 52.919201 8.17 52.9198 8.97 52.920399 8.01 52.9212 24.74 52.922798 23.73 52.923698 8.49 52.939499 9.45 52.941399 7.8 52.943699 15.73 52.954899 9.23 52.958698 7.82 52.963299 7.41 52.9757 8.23 52.980499 10.14 52.982101 9.39 52.983501 8.19 52.988602 7.81 52.999802 7.79 53.0019 38.259998 53.028099 9.36 53.029202 8.7 53.0383 7.34 53.041 8.04 53.105499 7.38 53.1105 9.25 53.116001 8.17 53.1231 8.34 53.129299 7.59 53.1367 8.55 53.140598 7.84 53.1455 8.15 53.165501 15.5 53.1726 8.02 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64.889 7.83 64.9188 8.76 64.93 7.59 64.943604 8.0 64.9552 7.46 64.960098 8.6 64.967003 8.56 64.968597 8.42 64.970596 9.31 64.971603 8.15 64.9786 80.379997 64.992203 8.97 65.0159 9.22 65.0382 45.169998 65.044899 9.7 65.071899 7.9 65.125298 8.12 65.127602 8.95 65.130997 7.9 65.138 8.5 65.1502 9.55 65.164902 8.21 65.1717 7.81 65.177902 7.63 65.198601 9.16 65.208603 8.38 65.223198 6.95 65.252296 9.02 65.316399 10.52 65.317299 8.9 65.320503 8.57 65.331596 9.54 65.3423 8.29 65.363701 17.98 65.3722 7.31 65.376801 8.15 65.379898 8.86 65.387299 9.71 65.398399 8.56 65.401199 7.38 65.402901 7.87 65.412003 8.28 65.415298 9.0 65.4282 8.51 65.452797 7.57 65.4562 8.57 65.459198 9.46 65.515602 9.44 65.5224 8.19 65.5261 8.16 65.528 7.61 65.544403 8.91 65.5867 7.97 65.5923 8.17 65.600304 7.68 65.615196 7.74 65.617996 9.43 65.631104 7.57 65.639603 8.39 65.666496 7.86 65.672897 8.23 65.7043 7.63 65.712402 8.54 65.725403 9.04 65.738701 8.24 65.740997 7.13 65.745003 8.87 65.753998 8.62 65.793602 7.71 65.806702 8.22 65.819504 8.55 65.8284 8.87 65.829803 8.28 65.844002 8.44 65.852203 7.96 65.856201 8.38 65.882698 8.73 65.891098 7.83 65.893997 7.86 65.903397 9.41 65.907799 8.56 65.943199 9.75 65.952797 9.28 65.989502 8.01 65.994003 8.39 65.9963 8.64 66.001503 8.24 66.007896 7.7 66.032097 8.35 66.036201 7.89 66.049896 16.540001 66.0541 9.86 66.122704 7.56 66.133003 8.78 66.136398 9.0 66.1381 9.28 66.142403 8.25 66.158401 7.82 66.1717 15.72 66.174599 7.58 66.188698 9.04 66.2332 9.72 66.242996 7.99 66.257698 15.74 66.262199 9.16 66.274696 16.4 66.279297 8.21 66.284599 8.04 66.285896 8.38 66.326897 8.08 66.334099 8.46 66.383598 7.92 66.386101 8.12 66.406998 8.42 66.415604 8.67 66.448898 7.97 66.452698 9.89 66.466499 8.96 66.476303 8.52 66.492203 16.65 66.5158 8.13 66.520103 8.98 66.548698 11.28 66.551399 7.8 66.565201 16.42 66.580498 8.16 66.587898 9.55 66.591103 8.17 66.6092 7.89 66.613899 9.05 66.622803 8.52 66.630203 8.56 66.6418 8.41 66.650002 9.21 66.659203 10.51 66.667503 8.99 66.726097 8.25 66.737999 8.97 66.766998 7.65 66.775902 8.06 66.834396 9.6 66.839798 9.19 66.8592 7.92 66.862198 8.87 66.866798 7.91 66.8983 17.690001 66.907898 8.52 66.925697 9.52 66.928902 8.48 66.935402 8.03 66.937202 7.47 66.9496 7.71 66.969101 8.24 66.978897 9.24 66.980698 8.2 66.987801 8.47 66.996803 8.49 67.0019 8.61 67.028297 8.37 67.040802 10.16 67.053902 2063.820068 67.057404 8.3 67.062798 8.62 67.074402 7.99 67.079903 9.36 67.092201 8.56 67.094002 7.44 67.097801 17.85 67.127602 7.91 67.129097 9.32 67.1334 17.48 67.134804 7.69 67.137604 7.41 67.138901 7.74 67.140503 18.040001 67.142303 8.04 67.150803 8.11 67.166199 8.27 67.187897 7.09 67.212097 8.41 67.225899 8.66 67.272903 10.1 67.300903 8.33 67.321198 7.79 67.323402 8.86 67.330597 7.88 67.335899 8.1 67.350098 9.1 67.353203 8.6 67.370796 17.940001 67.383499 7.5 67.385803 7.95 67.393097 7.89 67.401299 7.66 67.407204 8.04 67.456001 7.76 67.482697 9.17 67.487 7.28 67.494698 8.49 67.501198 7.7 67.510201 8.42 67.535202 7.91 67.560799 7.97 67.5653 9.98 67.583603 10.9 67.586998 7.73 67.633698 8.15 67.6436 9.47 67.658798 8.07 67.665497 9.08 67.702599 9.06 67.716202 8.28 67.755898 9.61 67.783302 7.66 67.793503 8.39 67.7995 7.67 67.816803 7.69 67.829399 7.65 67.832901 9.06 67.857201 8.14 67.867104 8.46 67.908096 8.38 67.9133 8.44 67.918198 17.32 67.928101 9.23 67.9972 8.11 68.0037 8.29 68.006897 8.74 68.0187 8.45 68.031303 8.11 68.041702 7.72 68.045601 9.61 68.057404 8.52 68.061096 8.19 68.083801 8.08 68.097801 8.06 68.100197 7.69 68.132797 7.35 68.137703 8.45 68.143303 9.02 68.162903 8.58 68.167297 8.69 68.179703 8.5 68.181602 8.81 68.1884 9.0 68.204697 7.68 68.205803 7.73 68.234299 17.35 68.2491 24.9 68.256203 7.94 68.260597 9.36 68.274597 9.39 68.287598 8.13 68.289398 7.57 68.293701 8.32 68.297401 8.38 68.308403 8.65 68.3218 9.4 68.324303 8.57 68.348297 14.95 68.382896 8.58 68.386497 8.32 68.395798 10.05 68.405403 8.26 68.424301 7.9 68.449203 8.83 68.453903 7.52 68.468803 10.12 68.483803 9.03 68.488602 7.65 68.508003 8.68 68.5112 7.78 68.515602 8.09 68.522202 8.29 68.525299 8.64 68.558502 8.43 68.582497 7.35 68.583603 9.58 68.586899 8.67 68.607803 9.85 68.619003 8.79 68.639198 8.76 68.643204 8.6 68.6819 8.94 68.684196 8.47 68.6978 8.62 68.714897 8.57 68.776802 7.41 68.819801 8.19 68.865196 8.04 68.888298 8.46 68.9347 9.7 68.980698 8.73 68.998497 7.93 69.000298 8.51 69.005699 8.43 69.007103 8.18 69.018204 8.48 69.0271 9.13 69.028801 9.12 69.037697 8.65 69.040604 9.05 69.061996 8.8 69.065598 8.42 69.069504 158.089996 69.084 8.3 69.085403 7.42 69.103203 8.48 69.121902 10.29 69.139099 8.47 69.140297 8.05 69.162399 8.27 69.165497 15.38 69.193901 7.84 69.208702 8.73 69.237396 8.53 69.239601 8.44 69.242401 8.22 69.255699 7.87 69.275703 8.19 69.2855 8.51 69.296204 8.65 69.314697 7.74 69.327698 11.66 69.350098 7.55 69.3619 8.6 69.366096 16.469999 69.370697 16.32 69.375298 8.46 69.384003 11.61 69.425102 7.58 69.457603 9.72 69.486298 10.36 69.4972 8.51 69.500298 8.41 69.540802 7.88 69.544601 8.22 69.602203 8.96 69.609802 9.14 69.623596 7.87 69.636902 8.79 69.644997 8.99 69.650703 8.07 69.654999 8.29 69.672897 8.45 69.6782 9.12 69.693298 10.14 69.697098 8.49 69.716103 7.46 69.732597 8.51 69.745598 9.0 69.7686 8.44 69.773102 8.83 69.783501 16.98 69.789299 9.28 69.817001 7.5 69.822601 8.53 69.837898 9.79 69.855797 9.28 69.874603 9.52 69.900101 8.62 69.922203 7.93 69.9925 8.46 70.0112 10.87 70.019501 8.8 70.064697 30.16 70.0895 8.34 70.108902 8.22 70.139397 7.68 70.155602 8.38 70.170303 7.94 70.179199 8.99 70.2006 9.78 70.217201 15.69 70.240997 7.99 70.245499 7.99 70.254402 8.07 70.263 8.41 70.304398 8.28 70.325897 9.16 70.350403 7.81 70.351601 8.3 70.358803 8.73 70.360001 7.86 70.3731 9.33 70.403999 8.64 70.4086 9.14 70.413902 8.09 70.442497 9.5 70.462196 9.93 70.464897 8.34 70.472397 8.9 70.481102 10.35 70.500504 9.25 70.510399 8.15 70.539803 8.28 70.554298 7.76 70.564598 8.46 70.574501 9.52 70.576103 9.33 70.596603 9.5 70.6306 8.17 70.6408 7.75 70.6614 8.1 70.681801 8.16 70.698303 7.83 70.704597 8.84 70.748802 7.99 70.789597 8.17 70.8032 11.51 70.825104 8.9 70.869598 8.44 70.879402 9.46 70.883202 7.89 70.8993 7.2 70.904297 8.29 70.911003 9.93 70.925301 9.17 70.982101 8.37 71.006401 8.22 71.048798 29.219999 71.061996 16.6 71.063599 7.82 71.066299 8.56 71.067497 8.17 71.085197 83.309998 71.089401 8.34 71.0933 7.96 71.126503 8.82 71.136902 7.48 71.151398 8.04 71.168602 7.53 71.171204 7.98 71.247902 8.15 71.250397 8.08 71.284698 7.48 71.288002 8.75 71.301003 8.7 71.307198 8.45 71.308701 7.62 71.314697 7.91 71.334198 9.83 71.345497 8.88 71.3507 9.91 71.362 10.69 71.368103 8.39 71.389702 8.76 71.399101 10.27 71.405899 8.85 71.406998 8.35 71.410896 8.79 71.412903 9.11 71.415703 9.74 71.426498 9.45 71.455704 8.1 71.468697 8.44 71.4711 8.59 71.473396 8.66 71.480003 8.67 71.518097 9.13 71.519203 9.24 71.532501 8.63 71.541901 9.42 71.559601 7.72 71.570099 7.56 71.589798 15.82 71.596703 7.99 71.607101 8.01 71.617897 16.360001 71.622803 9.76 71.631897 7.84 71.650803 8.51 71.653702 9.46 71.667603 7.28 71.6866 17.040001 71.703201 17.110001 71.7117 8.86 71.733498 8.53 71.734901 9.01 71.763 9.96 71.790398 7.74 71.7948 7.78 71.801498 9.29 71.822403 7.57 71.865196 18.059999 71.867996 8.57 71.895699 8.44 71.906197 8.12 71.916603 8.99 71.923302 8.81 71.947601 10.42 71.951897 7.93 72.018303 7.78 72.026398 9.56 72.029297 8.24 72.037804 8.02 72.0439 9.24 72.048401 8.95 72.058197 7.85 72.0616 10.03 72.068802 8.2 72.093201 8.85 72.113503 8.14 72.1166 7.94 72.167397 8.37 72.171303 8.2 72.2033 18.0 72.2061 9.54 72.212601 9.32 72.215897 8.6 72.263702 9.82 72.276802 7.56 72.300697 8.84 72.324898 8.24 72.334702 7.8 72.346001 8.38 72.393097 8.11 72.428703 9.53 72.430702 8.8 72.446602 9.2 72.453598 9.8 72.4571 8.1 72.466499 8.72 72.469704 8.28 72.597099 7.88 72.629799 8.32 72.638199 9.02 72.669601 8.01 72.696602 17.01 72.705902 16.360001 72.719002 10.07 72.741096 7.57 72.779503 7.66 72.843102 8.7 72.848099 9.59 72.8825 8.23 72.897102 8.53 72.906097 9.33 72.911102 7.38 72.917603 8.12 72.919701 9.41 72.948997 8.75 72.955498 15.68 73.006599 15.97 73.028503 9.15 73.033401 8.22 73.035103 8.49 73.053802 7.77 73.062401 7.6 73.064499 9.91 73.077599 8.56 73.080299 8.34 73.081802 8.68 73.105202 9.64 73.119499 7.62 73.126801 7.91 73.130096 7.81 73.137199 9.31 73.152298 7.3 73.1633 8.68 73.1717 8.25 73.191101 8.83 73.2006 16.84 73.229401 9.23 73.2341 8.9 73.245598 10.15 73.248001 8.64 73.258499 7.55 73.263901 18.370001 73.270798 8.26 73.278397 8.47 73.3106 9.31 73.311798 8.26 73.319298 7.52 73.322098 9.22 73.354301 7.92 73.4189 8.91 73.425201 8.17 73.437202 8.18 73.445702 9.17 73.456398 8.83 73.473801 18.73 73.490997 8.3 73.498802 8.36 73.500298 7.58 73.523102 8.31 73.528702 8.37 73.534698 7.86 73.536102 8.18 73.546402 8.39 73.549698 8.44 73.5709 9.4 73.5774 7.94 73.583 7.99 73.594299 8.03 73.603897 8.69 73.644501 7.98 73.6549 8.71 73.658798 8.55 73.730904 9.29 73.732903 9.19 73.758698 7.5 73.7696 8.4 73.778999 9.33 73.809196 7.89 73.824699 8.57 73.830803 9.97 73.834602 16.129999 73.866898 8.01 73.877296 7.69 73.879204 8.59 73.881798 7.92 73.916 7.51 73.917603 7.88 73.929901 9.36 73.937897 7.82 73.948601 16.639999 73.955704 8.83 73.977798 26.440001 73.987099 9.15 73.993401 8.49 74.0009 8.03 74.024101 8.77 74.027199 9.08 74.051399 8.25 74.059097 9.0 74.073402 8.14 74.075699 10.1 74.0812 9.33 74.086197 9.07 74.087601 7.3 74.104202 8.34 74.108398 9.37 74.121101 8.71 74.148201 8.47 74.169296 7.45 74.170799 9.66 74.251503 7.74 74.261703 8.27 74.269699 8.35 74.275597 8.37 74.280502 7.14 74.297302 8.59 74.306702 7.58 74.336403 8.12 74.364502 7.84 74.4021 9.14 74.435898 8.77 74.441101 8.06 74.467102 8.09 74.471603 16.530001 74.478996 8.28 74.516502 8.38 74.5271 10.45 74.530098 7.9 74.547096 9.6 74.550903 8.75 74.575401 8.82 74.576897 8.35 74.598602 8.22 74.601501 8.39 74.611702 7.87 74.627502 8.14 74.663399 7.89 74.665802 7.16 74.666901 7.9 74.668404 17.02 74.691803 9.34 74.695602 8.67 74.700798 9.22 74.707901 7.31 74.759003 10.69 74.766899 8.39 74.8508 8.15 74.8675 8.58 74.904602 8.48 74.909302 7.78 74.941902 8.14 74.952499 7.75 74.966698 8.33 74.977798 7.7 74.996201 8.83 75.009003 7.28 75.045998 10.08 75.080498 8.42 75.119202 8.59 75.1334 9.5 75.178299 8.18 75.216904 8.31 75.220901 15.75 75.222603 10.18 75.236603 9.65 75.291397 8.63 75.296303 8.66 75.308998 8.37 75.357597 9.46 75.366699 8.2 75.385201 9.34 75.3871 7.7 75.432999 8.3 75.447998 9.88 75.494698 10.1 75.497803 8.68 75.499802 8.74 75.502296 8.37 75.509499 7.81 75.525398 8.76 75.542 7.81 75.554604 24.57 75.561096 7.85 75.565804 8.31 75.578598 8.96 75.581596 8.89 75.590698 8.73 75.6082 9.35 75.637299 8.62 75.6409 7.97 75.6782 8.43 75.692398 10.01 75.715202 7.54 75.720596 8.52 75.725601 8.21 75.734703 9.35 75.744598 7.66 75.749702 9.12 75.757599 8.92 75.792198 8.05 75.802902 7.68 75.809097 17.43 75.8283 8.5 75.855301 8.06 75.885803 8.8 75.892403 7.83 75.913803 8.45 75.919899 7.85 75.936302 9.63 75.938499 8.98 75.958397 7.94 75.969597 7.54 75.988197 8.04 76.015999 8.21 76.057198 7.55 76.096497 8.65 76.118599 8.56 76.125 7.5 76.154503 9.31 76.157898 8.49 76.166901 8.38 76.207901 8.81 76.213501 8.14 76.2453 16.51 76.2687 9.21 76.272003 7.84 76.312202 7.31 76.318398 9.22 76.327103 7.77 76.342598 8.87 76.363098 8.33 76.375999 7.35 76.401802 8.97 76.408897 8.24 76.411499 10.74 76.417801 10.93 76.4319 9.05 76.447098 8.69 76.468498 9.26 76.533699 8.54 76.5354 8.94 76.545502 9.36 76.5709 8.71 76.572701 8.37 76.600197 9.13 76.604897 8.83 76.611198 9.81 76.6203 8.52 76.621902 9.63 76.648903 9.07 76.657097 7.9 76.670799 8.27 76.720299 7.95 76.731903 7.78 76.740799 8.31 76.742798 8.96 76.752998 8.47 76.866798 17.940001 76.883102 7.48 76.889 10.55 76.906601 7.78 76.908997 19.26 76.911903 8.08 76.924896 8.6 76.941704 8.79 76.9571 11.31 76.973801 8.34 76.993896 7.86 76.996902 8.81 77.014801 818.549988 77.0382 351.320007 77.048103 8.54 77.053497 9.1 77.060699 8.35 77.061897 7.96 77.067398 7.82 77.092102 8.58 77.115097 9.86 77.1371 8.26 77.1446 16.6 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250.859207 8.32 251.033295 9.15 251.046402 127.699997 251.146194 8.35 251.235397 8.4 251.294907 8.52 251.360199 9.8 251.433701 18.6 251.873795 8.11 251.934006 8.71 252.079193 8.52 252.1866 7.95 252.205597 8.98 252.558899 9.98 252.638504 8.24 252.677795 8.02 252.705093 9.12 252.857193 18.66 252.931 11.62 252.948807 9.09 253.050201 8.79 253.074997 8.49 253.122101 8.41 253.156601 10.57 253.229706 9.13 253.291199 8.95 253.378006 8.4 253.412292 8.3 253.478394 8.82 253.715607 8.92 253.9133 9.71 253.962204 9.27 254.013702 17.75 254.430496 8.66 254.482101 8.73 254.591293 9.82 254.740997 10.75 254.812302 9.42 254.853699 9.82 254.918503 7.98 255.329697 8.7 255.403702 8.39 255.600296 8.52 255.633408 9.42 256.064301 11.99 256.180695 9.91 256.358093 9.11 256.491089 9.13 257.094391 10.09 257.2771 19.860001 257.428589 8.78 257.587311 8.44 257.747009 9.47 257.796295 9.01 257.826111 9.69 257.920013 10.75 258.020111 9.0 258.037903 8.58 258.131714 9.16 258.178894 9.28 258.206512 8.51 258.23349 9.88 258.355408 10.7 258.4505 8.74 258.536499 8.35 258.5802 9.12 258.670288 9.39 258.977295 9.96 259.536987 10.01 259.606201 8.82 259.723206 9.71 259.992493 8.33 260.069611 8.96 260.198395 10.15 260.35379 9.3 260.406891 8.93 260.565002 8.76 260.60611 18.02 260.737701 9.05 260.776886 9.18 260.817902 25.51 261.016907 9.39 261.090912 8.71 261.177307 9.04 261.359192 19.48 261.456604 9.02 261.5755 8.26 261.68631 9.54 261.706909 8.8 261.815094 9.66 261.998901 9.95 262.1203 9.54 262.190186 7.82 262.481506 8.56 262.511505 9.86 262.636597 8.8 262.659088 8.24 262.765015 9.01 262.816315 8.61 262.919495 9.33 263.039398 8.31 263.251801 18.4 263.431213 9.21 263.450195 9.68 263.466888 9.86 263.541107 9.24 263.604492 8.01 264.010803 8.84 264.045593 10.33 264.199097 9.05 264.247803 9.04 264.337799 9.12 264.7005 10.34 264.820312 20.200001 264.854401 9.44 264.950714 18.51 265.058014 8.91 265.104401 9.42 265.172394 9.47 265.354401 8.75 265.405914 9.93 265.457886 8.92 265.505615 9.51 265.532806 9.14 265.558807 9.01 266.033997 8.62 266.072113 8.34 266.11261 9.09 266.137299 8.89 266.235504 19.290001 266.290314 9.49 266.529785 20.059999 266.929504 17.889999 267.000488 8.47 267.276886 9.01 267.456604 8.68 267.502197 10.1 267.521912 9.02 267.549286 8.44 267.63089 8.75 267.647797 19.469999 267.795105 8.66 267.916107 7.97 268.019989 9.29 268.347412 8.42 268.395599 17.34 268.492188 9.16 268.553986 9.27 268.628693 9.45 268.666412 9.32 268.708008 10.28 268.852692 17.889999 268.88501 8.72 268.934814 18.26 269.078613 8.8 269.102814 8.18 269.188995 9.83 269.439301 10.08 269.526398 26.860001 269.639191 8.35 269.973999 20.120001 270.066498 8.74 270.27121 9.0 270.304901 10.49 270.491608 9.13 270.535095 8.65 270.575989 9.65 270.698914 9.14 270.813385 10.81 270.904694 9.37 270.926514 9.01 271.084991 8.68 271.138092 17.190001 271.388885 9.1 271.614014 8.84 271.641113 10.47 271.762299 9.56 271.821594 10.06 272.000885 16.700001 272.4664 18.74 272.671387 34.360001 273.143707 8.06 273.265198 8.0 273.483185 8.22 273.525787 8.79 273.882599 16.48 274.174194 9.15 274.24939 10.41 274.273102 9.52 274.302185 8.8 274.7742 8.58 274.7901 9.86 275.085785 8.98 275.216095 9.29 275.373413 8.74 275.393585 9.15 275.428406 9.69 275.4711 8.96 275.549011 8.67 275.712402 8.37 275.823303 11.75 275.982788 8.88 276.15921 9.35 276.181 9.92 276.283203 9.32 276.318207 9.76 276.351013 8.82 276.658203 18.870001 276.733704 18.23 276.766693 8.64 276.835602 8.37 276.854889 10.47 277.136688 18.620001 277.187714 9.55 277.227814 9.14 277.421692 9.66 277.447998 10.35 277.463593 9.68 277.502808 9.36 277.663696 8.8 277.758911 8.76 277.779999 10.28 277.825989 8.89 278.017792 8.58 278.20459 9.23 278.249603 11.19 278.505005 9.21 278.955902 8.3 279.015015 17.66 279.070709 9.42 279.240997 9.97 279.456512 9.44 279.606415 8.67 279.937805 8.08 280.151001 9.93 280.195801 9.07 280.340912 8.4 280.552002 9.36 280.574097 8.37 280.829315 9.71 280.855408 9.16 280.953491 9.39 281.158813 8.47 281.260895 8.8 281.297607 10.2 281.560211 8.46 281.630707 9.77 281.772797 8.89 281.810486 9.09 282.036713 8.72 282.26709 8.65 282.332794 8.39 282.510712 8.61 282.718597 11.54 282.964294 8.51 283.022614 11.16 283.129608 17.77 283.191101 8.17 283.28299 18.65 283.423706 19.0 283.457886 9.94 283.530396 9.88 283.692505 8.4 283.713409 8.48 283.764709 27.26 283.877991 8.16 283.946014 9.4 284.052887 9.13 284.120789 9.26 284.169006 8.51 284.247314 9.08 284.39151 8.5 284.911499 9.29 285.017395 10.42 285.035889 8.91 285.124695 9.75 285.178406 17.27 285.223785 8.95 285.243408 8.36 285.403198 8.41 285.666901 9.17 285.690094 9.4 286.120209 9.3 286.399597 9.47 286.520111 9.27 286.609711 8.57 286.669891 10.57 286.816986 9.07 286.905609 8.69 286.938812 8.64 287.00531 9.26 287.057404 8.17 287.167114 17.309999 287.517395 8.39 287.666687 10.42 287.726715 9.11 287.775299 9.43 287.797211 11.3 287.866913 17.530001 287.9216 9.1 287.973785 8.64 288.1922 18.709999 288.284485 9.42 288.889313 13.29 289.062805 21.139999 289.289093 9.75 289.341492 11.14 289.691589 9.14 289.972595 8.21 290.004211 8.31 290.095306 9.19 290.234802 20.83 290.285614 9.09 290.547913 9.07 290.614807 12.31 290.742493 18.91 290.843994 8.6 290.925903 8.88 291.010315 8.41 291.07309 9.33 291.190704 8.33 291.254303 8.33 291.636597 9.62 292.399414 8.67 292.588196 8.47 293.018188 9.05 293.057587 9.59 293.178802 9.23 293.356903 20.059999 293.5755 8.71 293.62561 10.85 293.715912 8.94 294.130798 9.7 294.242401 17.639999 294.284302 29.24 294.321594 8.02 294.413605 9.05 294.539001 9.03 294.591797 9.35 294.8255 8.48 294.864014 8.62 294.943909 10.55 295.124908 8.52 295.194489 9.4 295.234009 7.82 295.301514 10.19 295.322296 8.88 295.386993 10.39 295.451111 26.66 295.536804 17.809999 295.599792 8.25 295.6492 7.46 295.686096 9.5 295.774902 8.66 295.904205 9.1 296.069885 7.8 296.147003 8.03 296.2229 9.47 296.388214 8.95 296.557007 17.98 296.588196 17.4 296.732697 7.67 296.84201 9.5 296.930298 8.36 297.430786 8.43 297.684204 8.29 297.712891 8.98 297.991394 10.48 298.084595 10.99 298.106995 10.8 298.169708 16.1 298.192688 7.55 298.524109 9.57 298.977692 9.91 299.162292 8.39 299.216705 10.17 299.313385 18.09 299.591309 8.71 299.707703 9.01 299.90271 8.33 300.005402 9.37 300.048004 9.39 300.092896 8.58 300.114197 10.05 300.341614 18.469999 300.466705 9.06 300.501404 8.42 300.552887 9.81 300.721588 17.030001 300.741913 20.07 300.866394 10.1 300.908386 18.049999 301.108612 10.91 301.237 9.73 301.34729 8.8 301.435486 9.3 301.472412 16.33 301.746613 8.9 301.768402 17.290001 301.972809 17.639999 302.0672 8.53 302.150696 9.32 302.354187 18.32 302.416901 8.53 302.52951 18.709999 302.565399 8.88 302.613403 9.5 302.886414 8.8 302.948608 8.42 302.96759 19.459999 303.010315 8.47 303.520386 8.97 303.630188 8.99 303.732391 9.84 303.789215 10.06 303.963898 9.16 304.00061 18.4 304.145508 8.81 304.199402 9.16 304.3461 8.5 304.398407 8.11 304.500885 9.55 304.797394 9.07 304.957886 9.57 305.219086 10.38 305.365906 9.55 305.496704 19.459999 305.53241 8.82 305.688812 10.02 305.753693 17.75 305.846588 8.91 305.945007 9.3 306.0047 10.26 306.117401 9.61 306.198486 9.33 306.272308 9.44 306.312012 9.62 306.335999 9.16 306.522095 11.53 306.553986 10.0 306.623108 18.1 306.784393 8.32 306.847992 8.47 307.084412 8.86 307.176086 8.87 307.322601 9.46 307.442413 8.88 307.512909 8.6 307.715088 8.89 307.744598 9.37 307.814087 7.97 308.003998 9.58 308.104401 8.38 308.1297 10.34 308.216797 10.01 308.32489 8.63 308.419312 19.51 308.627991 10.51 308.838806 11.31 308.910706 9.65 308.937103 26.82 309.029114 8.56 309.106415 10.22 309.518585 8.88 309.603699 8.5 309.709106 9.24 309.866608 11.16 310.028412 8.4 310.112915 9.64 310.657196 9.1 310.689087 19.200001 310.809601 8.65 310.838287 10.39 311.226196 10.3 311.601013 8.52 311.888611 8.68 311.967712 8.75 312.169495 9.77 312.232788 9.44 312.386505 9.46 312.430511 9.19 312.750397 8.44 312.81601 9.95 312.849487 9.59 312.869995 9.24 312.983612 10.18 313.088501 8.6 313.337799 8.35 313.404602 9.6 313.540314 9.11 313.631409 8.79 313.828796 10.25 313.981506 8.84 314.13269 8.5 314.366913 10.29 314.438904 9.64 314.61499 18.200001 314.790405 8.66 314.945312 8.96 315.012909 18.450001 315.210205 8.7 315.329895 9.24 315.445099 8.3 315.487793 8.67 315.741302 8.59 316.415009 9.12 316.670197 8.33 316.71701 9.86 316.833496 8.87 317.084991 19.059999 317.11441 10.37 317.478607 9.68 317.709015 9.07 318.133911 9.46 318.159698 8.83 318.274902 10.56 318.456299 8.6 318.884308 8.77 318.927002 10.33 319.110413 8.93 319.232788 8.77 319.343292 9.64 319.39621 11.99 319.735901 17.709999 319.822601 9.72 319.871704 9.32 319.960297 10.89 319.981689 8.63 320.055603 8.3 320.153992 18.58 320.493286 8.52 320.657806 9.68 320.744995 26.860001 320.876404 8.76 321.151398 9.52 321.381989 8.08 321.499115 9.4 321.900085 11.16 321.990601 8.94 322.264191 10.11 322.498596 8.32 322.771393 8.48 322.800995 9.2 322.904388 8.92 322.941315 8.74 323.060211 9.62 323.328613 8.64 323.513489 9.95 323.596893 8.89 323.639496 9.28 323.682495 9.29 323.721405 9.73 323.793213 9.69 323.922089 8.98 324.6185 9.74 325.160095 10.23 325.214905 8.67 325.40329 8.25 325.579193 9.05 325.610687 8.91 325.680786 9.26 325.712708 9.69 325.95871 8.38 326.020508 9.95 326.048401 18.549999 326.10379 8.09 326.340302 81.980003 326.377991 137.399994 326.496796 8.81 326.648285 8.75 326.820099 8.3 327.009399 9.01 327.156311 9.42 327.28891 8.41 327.378204 60.919998 327.43689 9.69 327.5961 8.36 327.696106 9.26 327.729401 8.87 327.781006 9.38 327.887695 8.56 327.951904 8.84 327.99649 9.06 328.110413 8.67 328.224792 9.14 328.320496 9.88 328.359802 8.84 328.559296 9.91 328.599091 10.12 328.688202 8.99 328.977295 9.54 329.13739 10.94 329.170593 17.280001 329.232391 11.32 329.415314 8.75 329.571411 17.870001 330.278412 9.37 330.368713 9.36 330.452209 10.01 330.685211 9.3 330.928192 10.0 331.145813 9.19 331.263306 9.79 331.48761 9.55 331.645599 9.43 331.750702 10.18 331.977905 18.110001 332.093109 9.56 332.6315 8.49 332.841309 8.89 332.878387 8.92 333.11441 8.32 333.257812 8.55 333.297485 8.64 333.370087 8.66 333.538391 8.8 333.5867 10.15 333.631897 9.29 333.695007 8.83 333.782013 8.88 333.80719 8.89 333.88031 8.49 333.930115 10.0 333.964905 17.99 334.004608 20.27 334.542114 8.55 334.628906 9.33 334.714905 26.030001 334.750305 8.95 334.943787 9.07 334.983704 9.13 335.060699 8.18 335.266907 8.03 335.410797 8.71 336.039612 8.54 336.07431 10.43 336.1297 8.73 336.17511 18.309999 336.216492 9.2 336.45459 8.07 336.483093 8.15 336.858704 8.39 337.110413 17.969999 337.147186 9.13 337.179993 8.92 337.906189 8.8 END IONS BEGIN IONS TITLE=CCMSLIB00013940733 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Acrylamido-2-methyl-1-propane sulfonic acid_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CS(O)(=O)=O)NC(=O)C=C INCHI=InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12) INCHIAUX=XHZPRMZZQOIPDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940733 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940733 SCANS=6952 52.918301 9477.990234 52.919399 7196.029785 55.017502 182419.875 55.053902 36087.53125 72.043999 321240.375 72.080399 116300.382812 73.0644 16817.349609 90.054604 15098.339844 136.042496 133791.359375 154.053207 432434.28125 208.064102 102280.210938 208.133102 10321.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013940734 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Acrylamido-2-methyl-1-propane sulfonic acid_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CS(O)(=O)=O)NC(=O)C=C INCHI=InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12) INCHIAUX=XHZPRMZZQOIPDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940734 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940734 SCANS=6953 55.017502 286035.9375 55.053902 74478.539062 72.043999 300874.625 72.080399 36902.28125 73.0644 31932.25 91.054001 12087.549805 149.059692 8122.009766 154.053101 208659.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013940735 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Acrylamido-2-methyl-1-propane sulfonic acid_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CS(O)(=O)=O)NC(=O)C=C INCHI=InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12) INCHIAUX=XHZPRMZZQOIPDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940735 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940735 SCANS=6954 44.012798 2246.399902 52.917702 10047.129883 52.919399 12441.05957 55.017502 348142.28125 55.020802 10186.889648 55.053902 94804.828125 72.043999 199428.234375 72.080399 10112.169922 73.0644 29136.830078 91.053902 20305.0 154.052994 20376.669922 END IONS BEGIN IONS TITLE=CCMSLIB00013940736 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Acrylamido-2-methyl-1-propane sulfonic acid_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CS(O)(=O)=O)NC(=O)C=C INCHI=InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12) INCHIAUX=XHZPRMZZQOIPDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940736 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940736 SCANS=6955 44.012901 6941.180176 52.9179 5693.97998 52.919201 15866.629883 55.017502 357779.0625 55.020802 5510.97998 55.022202 2507.51001 55.053902 95394.453125 72.043999 93620.640625 72.080299 2211.73999 73.0644 10773.740234 91.053902 23318.410156 107.048698 1891.459961 END IONS BEGIN IONS TITLE=CCMSLIB00013940737 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Acrylamido-2-methyl-1-propane sulfonic acid_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CS(O)(=O)=O)NC(=O)C=C INCHI=InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12) INCHIAUX=XHZPRMZZQOIPDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940737 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940737 SCANS=6956 44.012798 10971.830078 52.918098 11007.280273 52.918999 9926.129883 53.0383 3205.310059 54.033501 6534.569824 55.017502 293665.4375 55.020802 8960.589844 55.053902 65089.210938 72.0439 31177.589844 91.053902 21171.509766 95.048798 4492.870117 END IONS BEGIN IONS TITLE=CCMSLIB00013940738 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=2-Acrylamido-2-methyl-1-propane sulfonic acid_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CS(O)(=O)=O)NC(=O)C=C INCHI=InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12) INCHIAUX=XHZPRMZZQOIPDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940738 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940738 SCANS=6957 44.012798 11990.75 52.918301 17837.009766 52.9198 2707.27002 53.0383 3207.590088 54.0336 6710.740234 55.017502 192283.953125 55.020699 4507.220215 55.053902 30944.910156 65.0383 3251.97998 72.044098 10972.570312 91.053802 15080.839844 95.048798 2007.329956 END IONS BEGIN IONS TITLE=CCMSLIB00013940739 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="2-Acrylamido-2-methyl-1-propane sulfonic acid_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CS(O)(=O)=O)NC(=O)C=C INCHI=InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12) INCHIAUX=XHZPRMZZQOIPDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940739 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940739 SCANS=6958 44.012798 10070.870117 54.033501 5060.490234 55.017502 191461.40625 55.020802 5404.410156 55.053902 41332.410156 72.0439 40392.261719 91.053802 13970.150391 147.663406 8290.110352 147.668304 5593.839844 147.672302 15233.269531 147.679596 19994.419922 147.683594 3537.969971 147.689606 41811.351562 147.699997 20179.009766 147.7099 15969.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013940740 PEPMASS=120.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,2,3-Benzotriazole_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1N=NC2=C1C=CC=C2 INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940740 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940740 SCANS=6959 52.0182 1529.790039 52.917999 6116.509766 52.918999 6015.810059 55.9342 1227.900024 63.022999 1833.369995 65.0382 67951.539062 90.947304 919.119995 92.043404 807.169983 92.049103 97177.460938 110.059898 2497.169922 119.047798 1919.5 119.730797 7378.140137 120.046097 1337.369995 120.055199 6617735.5 120.080399 1254.689941 120.380997 7201.629883 121.058403 734.809998 END IONS BEGIN IONS TITLE=CCMSLIB00013940741 PEPMASS=120.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,2,3-Benzotriazole_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1N=NC2=C1C=CC=C2 INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940741 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940741 SCANS=6960 52.917702 2546.399902 55.934101 5912.189941 65.0382 1166714.625 65.042297 37715.800781 65.044197 27162.179688 66.033501 2803.860107 83.048897 3085.800049 92.049004 703493.5625 110.059601 18597.779297 120.055199 3924112.0 END IONS BEGIN IONS TITLE=CCMSLIB00013940742 PEPMASS=120.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,2,3-Benzotriazole_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1N=NC2=C1C=CC=C2 INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940742 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940742 SCANS=6961 40.018002 6398.359863 41.0383 6409.419922 42.0336 6297.410156 43.028801 16231.570312 50.014801 70777.703125 51.022598 62387.058594 52.017799 60274.980469 53.001801 10729.719727 55.017502 46372.25 55.934101 3479.149902 56.049198 3034.23999 61.006802 17067.119141 62.014702 46577.769531 63.022499 64879.621094 64.017799 5437.330078 64.030403 5747.589844 65.0382 817863.4375 65.042297 25321.890625 65.044197 17958.480469 66.033401 9656.700195 74.014702 4392.27002 75.010002 4536.830078 76.017799 8976.450195 91.041298 6679.490234 92.049004 34374.390625 120.055199 34881.070312 END IONS BEGIN IONS TITLE=CCMSLIB00013940743 PEPMASS=120.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,2,3-Benzotriazole_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1N=NC2=C1C=CC=C2 INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940743 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940743 SCANS=6962 41.0383 10197.55957 43.017601 3064.149902 51.022598 10221.080078 52.017899 3161.280029 52.917702 4856.049805 52.918701 8516.679688 55.053902 2127.120117 55.934101 8246.05957 56.049198 7031.419922 63.022598 3230.139893 64.908401 2257.98999 65.0382 2542622.75 65.042297 91313.039062 65.044197 66251.3125 65.168602 2455.77002 66.033401 17991.230469 78.033401 3833.600098 83.048798 5104.120117 90.033401 6778.720215 91.041298 7297.919922 92.049004 493970.9375 110.059601 10752.280273 120.055199 992819.375 END IONS BEGIN IONS TITLE=CCMSLIB00013940744 PEPMASS=120.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,2,3-Benzotriazole_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1N=NC2=C1C=CC=C2 INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940744 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940744 SCANS=6963 41.0383 13823.509766 42.0336 5475.120117 43.0177 1733.589966 43.028801 6097.299805 50.0149 2596.649902 51.022598 39206.46875 52.017799 10412.30957 52.9174 3669.199951 52.918499 7419.629883 52.919498 3716.669922 54.0336 646.77002 55.017502 5042.160156 55.934101 8409.700195 56.049198 7590.220215 63.022499 7075.910156 64.017998 2740.01001 64.030403 4368.879883 64.908798 2090.0 65.0382 2046324.5 65.042297 71185.640625 65.044197 54261.289062 65.168503 2049.280029 66.033401 25993.099609 76.017899 3239.310059 77.025803 676.190002 78.033501 5157.029785 83.048798 2368.100098 90.033401 5495.259766 91.041199 14284.219727 92.049004 130324.3125 110.059799 1777.410034 120.046501 756.77002 120.055199 154494.375 END IONS BEGIN IONS TITLE=CCMSLIB00013940745 PEPMASS=120.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,2,3-Benzotriazole_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1N=NC2=C1C=CC=C2 INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940745 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940745 SCANS=6964 41.0383 8771.55957 42.0336 8995.450195 43.028801 14583.320312 50.014801 12874.679688 51.022598 72644.898438 52.017799 25185.179688 52.917999 5548.709961 52.9189 5382.850098 55.017502 13429.900391 55.934101 6612.97998 56.049198 4370.569824 63.022499 22206.689453 64.017799 6943.529785 64.030403 9165.929688 65.0382 1016865.5 65.042297 33315.761719 65.044197 24689.849609 66.033401 19867.759766 76.017799 6752.140137 78.0336 3256.360107 90.0336 3085.840088 91.041199 13506.94043 92.049004 23449.660156 120.055199 16314.179688 END IONS BEGIN IONS TITLE=CCMSLIB00013940746 PEPMASS=120.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,2,3-Benzotriazole_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N1N=NC2=C1C=CC=C2 INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940746 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940746 SCANS=6965 42.0336 13733.650391 43.028801 24223.519531 50.014801 41794.359375 51.022598 109433.257812 52.017799 49509.210938 55.017502 34833.390625 63.022499 63125.488281 64.030403 12824.049805 65.025597 13121.950195 65.0382 483076.40625 66.033401 13999.049805 76.017799 13820.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013940747 PEPMASS=212.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,3-Diphenylguanidine_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 INCHI=InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) INCHIAUX=OWRCNXZUPFZXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940747 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940747 SCANS=6966 40.375401 1577.5 46.0811 1750.969971 52.917198 5175.839844 52.917999 12930.070312 52.918701 3611.01001 52.919701 11494.459961 55.209 1994.150024 60.055099 1380.310059 77.034798 2537.77002 77.039597 27899.390625 86.059601 1923.030029 92.050102 5691.589844 93.058296 6039.209961 94.064903 892203.75 95.048897 5646.939941 98.736801 2061.110107 99.329498 1970.839966 113.0466 2302.060059 113.265701 1583.619995 119.060204 936557.375 121.919403 1343.680054 124.953796 1460.76001 180.430206 1392.859985 182.028305 2183.47998 186.041 2243.129883 195.091599 385938.3125 210.286697 1494.329956 211.110596 12669.450195 211.355698 12708.549805 212.094894 1897.0 212.118195 13302026.0 212.880493 6760.959961 212.887497 8444.980469 212.900894 1814.430054 213.121506 13734.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013940748 PEPMASS=212.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,3-Diphenylguanidine_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 INCHI=InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) INCHIAUX=OWRCNXZUPFZXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940748 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940748 SCANS=6967 50.015202 3997.860107 51.022999 5747.25 52.916698 2438.879883 52.9179 1466.73999 52.9188 2019.02002 52.919498 2309.939941 52.921101 468.23999 63.799999 456.01001 65.038597 2493.570068 67.635399 507.730011 77.038597 52409.46875 92.049103 132610.859375 93.057503 3713.939941 93.838997 1783.709961 94.064697 3097647.0 94.290802 1723.079956 95.0429 811.539978 95.048698 73083.570312 98.059601 681.51001 105.044403 20654.730469 106.816803 470.220001 117.044296 4329.439941 118.052002 3122.5 118.259903 595.289978 118.739601 3256.219971 119.051697 1223.25 119.059998 4497555.0 119.070099 470.730011 119.381897 2850.01001 119.388603 513.419983 120.063698 1558.650024 154.660599 498.070007 168.080795 5044.52002 170.095901 2188.209961 195.0914 1358031.75 202.615906 622.710022 211.354401 615.099976 212.117996 1874261.5 212.884903 872.119995 213.120407 1415.01001 END IONS BEGIN IONS TITLE=CCMSLIB00013940749 PEPMASS=212.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,3-Diphenylguanidine_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 INCHI=InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) INCHIAUX=OWRCNXZUPFZXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940749 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940749 SCANS=6968 50.015099 4945.490234 51.0228 17343.080078 52.917301 2423.0 52.917999 6597.5 52.9189 7752.589844 52.919601 3415.060059 53.038399 1474.51001 65.0382 55386.488281 67.054001 2541.169922 77.0382 445546.40625 77.043701 2198.23999 78.046204 2846.790039 92.049103 1018911.0625 93.057098 10977.349609 93.839203 1862.160034 94.064796 2810844.5 94.2911 1649.199951 95.048698 841208.6875 95.055901 6768.200195 95.059502 4638.959961 105.044403 242637.59375 105.056198 1183.180054 110.059998 6404.700195 117.044403 38700.949219 118.0522 6374.970215 118.739502 4157.97998 119.051498 2368.120117 119.059998 5054113.0 119.381699 4079.929932 120.064301 1908.48999 167.072998 2929.540039 168.080704 33073.039062 194.084702 1766.790039 195.091599 725155.375 196.076004 2815.189941 212.118301 80499.570312 END IONS BEGIN IONS TITLE=CCMSLIB00013940750 PEPMASS=212.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,3-Diphenylguanidine_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 INCHI=InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) INCHIAUX=OWRCNXZUPFZXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940750 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940750 SCANS=6969 50.014999 8551.219727 51.022598 92163.523438 52.9179 12575.25 52.919201 7889.370117 53.0382 7440.410156 65.0382 299083.8125 65.042297 7841.279785 67.053902 11730.639648 77.0382 1399011.125 77.046097 4766.589844 78.045998 7681.060059 92.049103 1317809.25 93.056999 37012.699219 94.064796 1781595.5 95.048698 2545392.0 105.044403 756769.875 110.0597 16015.099609 117.044296 41301.019531 118.052101 11576.55957 119.059998 2539670.75 120.043701 4508.390137 130.039795 6742.580078 167.072693 17910.460938 168.080505 22900.029297 195.0914 101472.640625 END IONS BEGIN IONS TITLE=CCMSLIB00013940751 PEPMASS=212.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,3-Diphenylguanidine_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 INCHI=InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) INCHIAUX=OWRCNXZUPFZXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940751 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940751 SCANS=6970 50.0149 23760.210938 51.022598 351028.28125 51.025501 12253.709961 51.026798 8510.919922 52.918098 8440.280273 53.0383 10437.959961 65.0382 582770.5 65.042297 20137.580078 65.044197 11474.110352 67.053802 19019.880859 77.0382 2061355.25 77.046097 20419.119141 78.045998 11678.75 92.049103 782570.1875 93.0569 60193.289062 94.0411 11317.240234 94.064796 813611.625 95.048698 3250457.25 97.053101 6272.689941 102.033302 7879.47998 105.044296 972302.25 110.0597 13657.519531 117.044296 14659.040039 118.052101 14787.139648 119.059998 712605.125 120.0439 8659.929688 130.039597 15913.69043 167.072693 22457.970703 END IONS BEGIN IONS TITLE=CCMSLIB00013940752 PEPMASS=212.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,3-Diphenylguanidine_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 INCHI=InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) INCHIAUX=OWRCNXZUPFZXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940752 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940752 SCANS=6971 50.014801 58611.300781 51.022598 933554.375 51.025501 41277.050781 65.0382 671763.6875 77.0382 2198980.75 92.049103 359371.375 93.0569 75655.21875 94.064796 302115.84375 95.048698 2916103.25 105.044403 880105.375 119.059998 152652.765625 END IONS BEGIN IONS TITLE=CCMSLIB00013940753 PEPMASS=212.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="1,3-Diphenylguanidine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 INCHI=InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) INCHIAUX=OWRCNXZUPFZXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940753 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940753 SCANS=6972 50.014801 170381.90625 51.022598 1295892.75 51.025501 56716.648438 51.026798 35598.820312 65.0382 378620.46875 77.0382 1003179.25 92.049004 561151.5 93.0569 44972.75 94.064697 755859.9375 95.048698 2025875.0 105.044296 622400.75 119.059898 1111831.75 147.684204 34278.488281 195.091293 64759.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013940754 PEPMASS=126.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetoguanamine; 6-Methyl-1,3,5-triazine-2,4-diamine_CE15" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(N)=NC(N)=N1 INCHI=InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) INCHIAUX=NJYZCEFQAIUHSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940754 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940754 SCANS=6973 43.0289 44970.179688 85.0504 92636.359375 108.0439 187197.375 126.011597 99188.070312 126.054604 227915.703125 126.077003 2455125.5 END IONS BEGIN IONS TITLE=CCMSLIB00013940755 PEPMASS=126.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetoguanamine; 6-Methyl-1,3,5-triazine-2,4-diamine_CE30" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(N)=NC(N)=N1 INCHI=InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) INCHIAUX=NJYZCEFQAIUHSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940755 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940755 SCANS=6974 42.0336 49104.089844 43.028801 313187.5625 43.030998 11493.459961 53.0383 18118.980469 59.060001 21780.859375 68.023903 44872.070312 70.064796 8400.839844 80.049004 88066.703125 81.033096 11721.379883 83.989899 7905.77002 84.055199 128152.453125 85.0504 304981.40625 98.059502 7685.839844 99.0009 11521.820312 108.0439 143765.203125 126.011597 52409.890625 126.054604 62654.28125 126.077003 720727.875 END IONS BEGIN IONS TITLE=CCMSLIB00013940756 PEPMASS=126.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetoguanamine; 6-Methyl-1,3,5-triazine-2,4-diamine_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(N)=NC(N)=N1 INCHI=InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) INCHIAUX=NJYZCEFQAIUHSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940756 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940756 SCANS=6975 42.033501 80401.96875 43.028801 434871.25 43.030998 18846.259766 53.0382 28827.109375 56.979 13175.219727 68.023903 50812.328125 END IONS BEGIN IONS TITLE=CCMSLIB00013940757 PEPMASS=126.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetoguanamine; 6-Methyl-1,3,5-triazine-2,4-diamine_CE45" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(N)=NC(N)=N1 INCHI=InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) INCHIAUX=NJYZCEFQAIUHSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940757 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940757 SCANS=6976 42.033501 105624.960938 43.028801 488463.625 43.030998 22463.869141 53.0382 61088.261719 59.060001 16552.630859 68.023903 99160.359375 80.049004 92614.242188 83.989799 20907.339844 84.055199 90320.28125 85.0504 134396.65625 108.0439 45242.109375 126.011497 12078.269531 126.054703 13327.919922 126.077003 79778.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013940758 PEPMASS=126.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetoguanamine; 6-Methyl-1,3,5-triazine-2,4-diamine_CE60" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(N)=NC(N)=N1 INCHI=InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) INCHIAUX=NJYZCEFQAIUHSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940758 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940758 SCANS=6977 42.033501 128233.9375 43.028801 553337.5 43.030998 25412.779297 43.032001 12938.639648 53.0382 80179.40625 56.979099 19721.570312 68.023903 106680.773438 80.049004 39961.710938 84.055199 25943.369141 85.050499 26717.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013940759 PEPMASS=126.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetoguanamine; 6-Methyl-1,3,5-triazine-2,4-diamine_CE75" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(N)=NC(N)=N1 INCHI=InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) INCHIAUX=NJYZCEFQAIUHSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940759 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940759 SCANS=6978 42.033501 127600.320312 43.028801 553123.5625 43.030998 26374.390625 52.918499 15642.360352 53.0382 53503.511719 56.979 22745.460938 68.023903 90751.976562 80.049103 9650.94043 END IONS BEGIN IONS TITLE=CCMSLIB00013940760 PEPMASS=126.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Acetoguanamine; 6-Methyl-1,3,5-triazine-2,4-diamine_CE90" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1=NC(N)=NC(N)=N1 INCHI=InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) INCHIAUX=NJYZCEFQAIUHSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940760 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940760 SCANS=6979 42.033501 107865.257812 43.028801 528432.75 43.030998 23938.480469 43.032001 9848.219727 53.0382 28958.310547 56.979 21161.539062 68.023903 67983.257812 END IONS BEGIN IONS TITLE=CCMSLIB00013940761 PEPMASS=251.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bisphenol S_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H INCHIAUX=VPWNQTHUCYMVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940761 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940761 SCANS=6980 52.917 3479.709961 52.917599 3790.949951 52.918701 10975.700195 52.9193 2631.77002 52.9198 4368.709961 52.9203 2142.620117 59.048801 20168.769531 65.038498 2021.430054 93.033699 2356.300049 109.027901 47552.28125 111.043503 35715.199219 117.0541 24344.679688 121.039101 42947.851562 156.994797 754304.5 251.036896 1077776.375 251.125198 14733.209961 END IONS BEGIN IONS TITLE=CCMSLIB00013940762 PEPMASS=251.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bisphenol S_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H INCHIAUX=VPWNQTHUCYMVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940762 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940762 SCANS=6981 52.917801 1358.219971 59.048698 25514.300781 65.0382 54987.558594 93.027 1936.26001 93.033096 92939.898438 94.0411 1485.699951 109.028099 439769.78125 111.043701 476286.59375 121.039398 585299.0 156.9953 1105459.75 249.223404 1524.959961 251.037994 76670.921875 END IONS BEGIN IONS TITLE=CCMSLIB00013940763 PEPMASS=251.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bisphenol S_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H INCHIAUX=VPWNQTHUCYMVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940763 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940763 SCANS=6982 52.9175 5559.189941 52.918598 14771.919922 52.919701 4296.720215 59.048801 21669.970703 65.038101 392026.15625 65.042297 13531.469727 65.044296 1652.130005 81.033096 17121.150391 93.033096 166888.71875 93.039803 2030.910034 94.040901 17788.330078 109.028 407273.6875 110.035896 2624.610107 111.043602 843151.25 121.039299 651975.1875 121.0494 1502.890015 122.0364 3093.790039 141.000305 2163.909912 156.995193 148796.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013940764 PEPMASS=251.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bisphenol S_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H INCHIAUX=VPWNQTHUCYMVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940764 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940764 SCANS=6983 52.917801 9158.139648 52.918999 10971.099609 52.919899 5000.450195 59.048801 12566.150391 65.038101 848788.3125 65.042297 34779.03125 81.032898 64950.699219 93.032997 93055.867188 94.040802 38581.441406 109.027901 211214.890625 110.035896 3467.51001 111.043503 507605.25 121.039101 242623.546875 121.049202 4480.379883 140.999893 4569.27002 156.994995 4778.600098 END IONS BEGIN IONS TITLE=CCMSLIB00013940765 PEPMASS=251.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bisphenol S_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H INCHIAUX=VPWNQTHUCYMVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940765 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940765 SCANS=6984 52.918098 16625.800781 52.919701 7190.029785 53.0382 10353.410156 55.017502 3919.310059 59.048698 3025.659912 65.038101 931917.125 65.042297 38697.160156 65.044098 6929.100098 66.045898 9465.019531 81.032898 108541.757812 85.0103 2564.810059 93.032898 29063.130859 94.040703 46823.660156 109.020798 1644.97998 109.027802 83403.976562 110.035698 4867.25 111.043503 160337.125 113.005203 1378.640015 121.039101 54554.019531 140.999802 1775.119995 154.676895 1394.530029 END IONS BEGIN IONS TITLE=CCMSLIB00013940766 PEPMASS=251.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Bisphenol S_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H INCHIAUX=VPWNQTHUCYMVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940766 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940766 SCANS=6985 52.918201 15895.730469 52.919102 5330.290039 53.001801 3702.129883 53.0382 20421.289062 55.017502 8161.830078 65.038101 708652.4375 65.042297 29819.779297 65.044098 6002.109863 66.045898 17310.419922 81.032898 105577.421875 93.033203 5551.399902 94.040703 38506.921875 109.027901 22171.980469 111.043503 37688.320312 121.039299 9961.049805 END IONS BEGIN IONS TITLE=CCMSLIB00013940767 PEPMASS=251.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Bisphenol S_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1 INCHI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H INCHIAUX=VPWNQTHUCYMVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940767 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940767 SCANS=6986 65.038101 492604.5625 65.042297 16316.339844 81.032997 57608.53125 93.032997 45208.0 94.040802 26156.449219 109.027901 122557.867188 111.043503 275321.3125 121.039101 173313.953125 147.665298 12634.790039 147.674301 21535.279297 147.697601 20596.279297 147.7061 16945.689453 156.994797 15454.419922 END IONS BEGIN IONS TITLE=CCMSLIB00013940768 PEPMASS=329.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrethrin I_CE15 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 INCHIAUX=ROVGZAWFACYCSP-VUMXUWRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940768 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940768 SCANS=6987 69.033302 123624.421875 105.033401 33556.878906 105.069801 35409.25 119.085403 29035.419922 121.101097 82806.960938 123.116798 81200.5 131.085495 27163.669922 133.101196 248054.734375 143.085602 285648.09375 149.0961 48776.53125 161.0961 663042.6875 163.111801 58367.320312 167.106705 33963.191406 329.212402 22383.349609 END IONS BEGIN IONS TITLE=CCMSLIB00013940769 PEPMASS=329.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrethrin I_CE30 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 INCHIAUX=ROVGZAWFACYCSP-VUMXUWRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940769 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940769 SCANS=6988 41.038399 10090.530273 55.054199 10006.650391 67.053902 8281.299805 69.033302 195082.765625 79.054001 37002.039062 81.069702 29655.619141 83.049004 17125.349609 91.054001 47834.558594 93.069801 21186.359375 95.085197 16246.290039 105.033401 34420.019531 105.069702 132864.90625 107.049103 87191.460938 107.085701 10958.580078 109.064697 18096.539062 117.069801 8970.139648 119.0495 8689.139648 119.085403 41559.410156 121.064697 50086.539062 121.101196 137971.078125 123.116798 89622.890625 128.062103 52500.351562 131.085495 37954.328125 133.064697 12285.209961 133.101105 309660.78125 139.111893 18649.390625 143.085602 283780.09375 145.100998 13954.769531 146.072601 18783.669922 149.0961 75075.179688 161.096207 204239.609375 163.111694 23763.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013940770 PEPMASS=329.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME="Pyrethrin I_CE25,38,59" [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 INCHIAUX=ROVGZAWFACYCSP-VUMXUWRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940770 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940770 SCANS=6989 41.038502 26158.929688 43.017799 13462.709961 51.0229 27095.890625 53.038399 8374.0 55.054199 21643.740234 65.038399 25295.919922 67.0541 16342.360352 69.033401 70949.28125 77.038498 144645.8125 79.0541 123509.523438 81.069702 54048.140625 91.0541 155562.5625 93.069801 32502.109375 95.049004 100832.78125 95.085403 12540.879883 103.054199 25681.240234 105.044701 16488.869141 105.069901 197911.296875 107.049004 50563.820312 109.064697 23061.820312 115.054298 28977.859375 117.069801 19866.800781 119.085503 15112.959961 121.064903 40339.199219 121.101303 44713.550781 123.116997 18637.210938 127.054199 7741.100098 128.062103 149419.453125 131.048996 12043.959961 131.0858 19058.519531 133.101196 57603.519531 141.069702 7799.27002 143.085693 61109.039062 145.064606 15610.599609 146.072693 13866.709961 147.662399 7767.0 147.671402 24137.720703 147.680298 17255.679688 147.694107 13037.669922 147.702499 25365.019531 147.711105 9014.150391 161.095993 8200.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013940771 PEPMASS=329.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrethrin I_CE45 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 INCHIAUX=ROVGZAWFACYCSP-VUMXUWRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940771 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940771 SCANS=6990 41.038399 16570.900391 43.0177 9906.580078 52.917301 13176.610352 52.919899 15575.589844 55.054001 19144.310547 67.054001 11873.950195 69.033203 153602.359375 77.0383 37279.78125 79.054001 86338.726562 81.069603 65965.0625 83.048897 14439.790039 91.053902 101522.632812 93.069603 44886.539062 95.048897 24457.720703 95.085197 18284.349609 105.033302 12639.150391 105.069702 252258.84375 107.048897 112111.023438 107.085297 13721.980469 109.064598 39018.199219 115.053902 8267.870117 117.069801 11168.320312 119.049004 9695.019531 119.085297 36948.539062 121.064598 81086.953125 121.100998 106907.992188 123.1166 50972.46875 128.061905 134868.546875 131.085495 35496.871094 133.064896 14355.19043 133.100998 158355.96875 139.111603 6588.939941 143.085403 142712.5 145.064407 10679.429688 145.100998 10636.589844 146.072601 37996.53125 149.095901 27876.339844 161.095901 34683.980469 END IONS BEGIN IONS TITLE=CCMSLIB00013940772 PEPMASS=329.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrethrin I_CE60 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 INCHIAUX=ROVGZAWFACYCSP-VUMXUWRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940772 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940772 SCANS=6991 41.038399 19411.060547 52.9188 16419.75 55.054001 24584.570312 67.054001 21418.089844 69.033302 99161.96875 69.069702 12673.490234 77.038399 76673.46875 79.054001 144940.21875 81.069702 80661.539062 91.054001 148759.40625 93.069702 53381.699219 95.048897 57855.140625 95.085297 14696.820312 105.069801 309056.09375 107.049103 55571.328125 109.064598 38265.25 115.053902 17922.119141 117.069603 16247.080078 119.085503 28002.880859 121.064697 64287.339844 121.100998 51244.621094 123.116699 13438.370117 128.061996 177684.640625 131.085495 28278.410156 133.101105 46496.148438 143.085495 44791.390625 145.064606 19641.230469 146.072403 24707.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013940773 PEPMASS=329.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrethrin I_CE75 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 INCHIAUX=ROVGZAWFACYCSP-VUMXUWRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940773 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940773 SCANS=6992 41.038502 25694.560547 52.9184 18667.339844 55.054199 26112.689453 65.038498 12856.049805 67.054199 28947.199219 69.033401 52607.199219 77.038498 124412.53125 79.0541 165506.6875 81.069801 66916.257812 91.054199 189552.671875 93.069901 40368.289062 95.049103 121275.40625 103.054298 32589.570312 105.0448 18167.990234 105.069901 241297.703125 107.049202 23746.490234 109.064796 26583.210938 115.054298 28729.839844 117.070198 23315.929688 119.085602 12549.049805 121.064796 34172.199219 128.062195 187894.875 131.049393 19911.300781 131.085602 14919.299805 145.065002 23921.080078 END IONS BEGIN IONS TITLE=CCMSLIB00013940774 PEPMASS=329.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=WFSR-LIBRARY NAME=Pyrethrin I_CE90 [M+H]+ PI=Federico Padilla-Gonzalez DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C INCHI=InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 INCHIAUX=ROVGZAWFACYCSP-VUMXUWRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013940774 USI=mzspec:GNPS:WFSR-LIBRARY:accession:CCMSLIB00013940774 SCANS=6993 41.038399 22079.339844 43.017601 7448.560059 51.0228 17521.5 52.9179 16551.369141 55.054001 16851.369141 65.0383 26659.210938 67.054001 18012.789062 69.033203 22271.630859 77.0383 151556.875 79.053902 134752.609375 81.069702 38659.078125 91.054001 174678.1875 93.069603 21588.070312 95.048897 176623.6875 103.054001 43867.859375 105.044502 34827.261719 105.069702 132983.4375 109.064697 8548.929688 115.0541 36463.230469 116.061699 8789.879883 117.069702 27020.259766 121.064697 14432.30957 127.0541 11988.160156 128.061905 160888.40625 131.049194 20521.0 141.070404 8849.259766 145.064499 19339.439453 END IONS